Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_dmso.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-118597.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= 118599. 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 9-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=dmso) ---------------------------------------------------------------------- 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=21,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 0.74322 -1.81239 2.57443 F -3.57118 -1.05089 1.77297 F -7.05732 -1.1054 -1.3743 O -0.88064 0.23773 -1.30789 N -2.08353 2.05769 0.6884 N 1.54197 -1.03846 0.25029 N -1.76903 2.76115 -0.4343 N -3.42252 3.80291 0.71032 N 8.62931 1.06459 -1.63894 C -1.56285 -0.23115 -0.16432 C -0.8971 -1.59589 0.24614 C -1.4024 0.80501 0.98441 C -3.05464 -0.46668 -0.47809 C -0.80974 -2.5565 -0.95386 C 0.4701 -1.42767 0.86832 C -3.98468 -0.86327 0.48676 C -3.54733 -0.29881 -1.77816 C 2.65159 -1.00803 1.07646 C -5.3284 -1.08411 0.22087 C -4.88829 -0.50873 -2.09739 C -3.07248 2.69649 1.34854 C 2.40616 -1.39409 2.37284 C -5.75916 -0.89799 -1.0876 C 3.94322 -0.5743 0.51336 C -2.60245 3.7928 -0.3719 C 5.13424 -0.62518 1.25855 C 3.99515 -0.09274 -0.80637 C 6.33797 -0.20502 0.71051 C 5.19538 0.32916 -1.36333 C 6.37929 0.27796 -0.60902 C 7.62053 0.71203 -1.17815 H -1.54803 -2.03546 1.00792 H -0.33814 1.01353 1.11262 H -1.81164 0.42417 1.91958 H -0.14913 -2.14227 -1.71599 H -1.79763 -2.71979 -1.39162 H -0.41186 -3.5226 -0.63142 H -1.03304 1.20161 -1.37135 H -2.84439 -0.00311 -2.54752 H -6.0101 -1.3889 1.00519 H -5.2596 -0.37588 -3.10695 H -3.49281 2.32708 2.27345 H 3.093 -1.45139 3.20406 H -2.61048 4.56118 -1.13217 H 5.12681 -1.00327 2.27561 H 3.07778 -0.05526 -1.38191 H 7.25135 -0.2498 1.29374 H 5.22511 0.70077 -2.382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7701 estimate D2E/DX2 ! ! R2 R(1,22) 1.7266 estimate D2E/DX2 ! ! R3 R(2,16) 1.364 estimate D2E/DX2 ! ! R4 R(3,23) 1.3455 estimate D2E/DX2 ! ! R5 R(4,10) 1.4117 estimate D2E/DX2 ! ! R6 R(4,38) 0.9779 estimate D2E/DX2 ! ! R7 R(5,7) 1.3617 estimate D2E/DX2 ! ! R8 R(5,12) 1.4563 estimate D2E/DX2 ! ! R9 R(5,21) 1.3498 estimate D2E/DX2 ! ! R10 R(6,15) 1.2971 estimate D2E/DX2 ! ! R11 R(6,18) 1.3837 estimate D2E/DX2 ! ! R12 R(7,25) 1.3277 estimate D2E/DX2 ! ! R13 R(8,21) 1.3244 estimate D2E/DX2 ! ! R14 R(8,25) 1.3579 estimate D2E/DX2 ! ! R15 R(9,31) 1.1637 estimate D2E/DX2 ! ! R16 R(10,11) 1.573 estimate D2E/DX2 ! ! R17 R(10,12) 1.5553 estimate D2E/DX2 ! ! R18 R(10,13) 1.5425 estimate D2E/DX2 ! ! R19 R(11,14) 1.5396 estimate D2E/DX2 ! ! R20 R(11,15) 1.5115 estimate D2E/DX2 ! ! R21 R(11,32) 1.0942 estimate D2E/DX2 ! ! R22 R(12,33) 1.092 estimate D2E/DX2 ! ! R23 R(12,34) 1.0895 estimate D2E/DX2 ! ! R24 R(13,16) 1.3976 estimate D2E/DX2 ! ! R25 R(13,17) 1.4004 estimate D2E/DX2 ! ! R26 R(14,35) 1.0903 estimate D2E/DX2 ! ! R27 R(14,36) 1.0928 estimate D2E/DX2 ! ! R28 R(14,37) 1.0934 estimate D2E/DX2 ! ! R29 R(16,19) 1.3875 estimate D2E/DX2 ! ! R30 R(17,20) 1.3943 estimate D2E/DX2 ! ! R31 R(17,39) 1.0833 estimate D2E/DX2 ! ! R32 R(18,22) 1.3747 estimate D2E/DX2 ! ! R33 R(18,24) 1.4743 estimate D2E/DX2 ! ! R34 R(19,23) 1.3901 estimate D2E/DX2 ! ! R35 R(19,40) 1.0829 estimate D2E/DX2 ! ! R36 R(20,23) 1.3891 estimate D2E/DX2 ! ! R37 R(20,41) 1.0839 estimate D2E/DX2 ! ! R38 R(21,42) 1.081 estimate D2E/DX2 ! ! R39 R(22,43) 1.0798 estimate D2E/DX2 ! ! R40 R(24,26) 1.4059 estimate D2E/DX2 ! ! R41 R(24,27) 1.4058 estimate D2E/DX2 ! ! R42 R(25,44) 1.081 estimate D2E/DX2 ! ! R43 R(26,28) 1.3877 estimate D2E/DX2 ! ! R44 R(26,45) 1.0851 estimate D2E/DX2 ! ! R45 R(27,29) 1.3888 estimate D2E/DX2 ! ! R46 R(27,46) 1.0836 estimate D2E/DX2 ! ! R47 R(28,30) 1.4057 estimate D2E/DX2 ! ! R48 R(28,47) 1.0846 estimate D2E/DX2 ! ! R49 R(29,30) 1.4047 estimate D2E/DX2 ! ! R50 R(29,48) 1.0847 estimate D2E/DX2 ! ! R51 R(30,31) 1.4328 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.0498 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.7358 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.2609 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.1454 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.57 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.6302 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.5727 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.6052 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.1586 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.0968 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.6883 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9757 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.2648 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.5934 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.2208 estimate D2E/DX2 ! ! A16 A(10,11,15) 113.1846 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.167 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.8128 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.0101 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.2315 estimate D2E/DX2 ! ! A21 A(5,12,10) 112.005 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.3868 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.4252 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.3284 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.2435 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3923 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.1255 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.7167 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.1557 estimate D2E/DX2 ! ! A30 A(11,14,35) 110.0074 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.742 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.0035 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9335 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7427 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.3636 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.3884 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.805 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.7852 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.2292 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.8981 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.8726 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.1986 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6296 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.1701 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.4372 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7487 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.8133 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.3349 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.0407 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6244 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.6001 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.6188 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7811 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.6918 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.7931 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.5143 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.493 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.6578 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.8486 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6137 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5488 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.8374 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9463 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.4527 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.601 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.9827 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.5963 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4202 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.9684 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2411 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.789 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.8287 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.6324 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.5387 estimate D2E/DX2 ! ! A75 A(26,28,30) 120.014 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.371 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6147 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.1289 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.2899 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5812 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.4585 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.1588 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.3827 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9237 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9762 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3493 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 178.7583 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2481 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.5132 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -158.7489 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -39.7197 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 82.1925 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 178.4739 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.0627 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -57.5421 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 61.9136 estimate D2E/DX2 ! ! D12 D(7,5,12,34) -179.9837 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 120.4818 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -120.0625 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -1.9598 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.3439 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.9687 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -178.5371 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 1.7755 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3478 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -178.6632 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.1528 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.5423 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.2379 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.9365 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.4536 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.8733 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4372 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8705 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.1819 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 73.0017 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.6314 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.6426 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.459 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.9079 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 68.7907 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.0257 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.6587 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 66.6739 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -52.8161 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -173.085 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -176.0659 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 64.4441 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -55.8248 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -55.2957 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -174.7856 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 64.9455 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.4962 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.0446 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 65.726 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.7333 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.4664 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.0744 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.3312 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.142 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.9024 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -61.7405 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 177.7863 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.0259 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.9445 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.5823 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.1781 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 112.6271 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -69.1731 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -122.4246 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 55.7752 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -4.1146 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 174.0852 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.2399 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7571 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.7219 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2751 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.7271 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2065 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.2316 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2889 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.8813 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.1369 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1157 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8661 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.037 estimate D2E/DX2 ! ! D82 D(13,17,20,41) 179.9895 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.4717 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.5019 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.116 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.6204 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7821 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.0457 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -174.5149 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 5.5563 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 5.8319 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -174.0969 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.985 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.1 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.0333 estimate D2E/DX2 ! ! D96 D(40,19,23,20) -179.9183 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9786 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1374 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0473 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8366 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.6576 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.8014 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.2717 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.2693 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.6966 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.1959 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2346 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8729 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1254 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.9147 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.4222 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.3672 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.052 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8963 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9424 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0059 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0623 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9728 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.7286 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.1819 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.0987 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.991 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9526 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0423 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 0.743219 -1.812392 2.574430 2 9 0 -3.571181 -1.050892 1.772966 3 9 0 -7.057324 -1.105399 -1.374300 4 8 0 -0.880642 0.237731 -1.307886 5 7 0 -2.083529 2.057688 0.688398 6 7 0 1.541973 -1.038465 0.250287 7 7 0 -1.769026 2.761147 -0.434304 8 7 0 -3.422519 3.802905 0.710324 9 7 0 8.629314 1.064589 -1.638940 10 6 0 -1.562846 -0.231154 -0.164322 11 6 0 -0.897098 -1.595887 0.246141 12 6 0 -1.402395 0.805005 0.984409 13 6 0 -3.054642 -0.466676 -0.478094 14 6 0 -0.809740 -2.556497 -0.953857 15 6 0 0.470096 -1.427670 0.868324 16 6 0 -3.984676 -0.863269 0.486764 17 6 0 -3.547334 -0.298810 -1.778162 18 6 0 2.651585 -1.008030 1.076463 19 6 0 -5.328399 -1.084108 0.220872 20 6 0 -4.888294 -0.508733 -2.097387 21 6 0 -3.072477 2.696494 1.348542 22 6 0 2.406158 -1.394090 2.372838 23 6 0 -5.759158 -0.897988 -1.087602 24 6 0 3.943215 -0.574298 0.513362 25 6 0 -2.602445 3.792804 -0.371895 26 6 0 5.134240 -0.625181 1.258547 27 6 0 3.995146 -0.092743 -0.806368 28 6 0 6.337967 -0.205018 0.710511 29 6 0 5.195375 0.329162 -1.363332 30 6 0 6.379294 0.277956 -0.609017 31 6 0 7.620528 0.712025 -1.178149 32 1 0 -1.548028 -2.035457 1.007916 33 1 0 -0.338143 1.013527 1.112618 34 1 0 -1.811637 0.424167 1.919575 35 1 0 -0.149133 -2.142269 -1.715985 36 1 0 -1.797626 -2.719785 -1.391619 37 1 0 -0.411861 -3.522601 -0.631419 38 1 0 -1.033043 1.201612 -1.371352 39 1 0 -2.844385 -0.003108 -2.547523 40 1 0 -6.010098 -1.388897 1.005187 41 1 0 -5.259598 -0.375876 -3.106950 42 1 0 -3.492812 2.327075 2.273447 43 1 0 3.093000 -1.451393 3.204059 44 1 0 -2.610480 4.561180 -1.132174 45 1 0 5.126814 -1.003274 2.275612 46 1 0 3.077777 -0.055261 -1.381911 47 1 0 7.251354 -0.249802 1.293736 48 1 0 5.225111 0.700770 -2.382002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453793 0.000000 3 F 8.771589 4.696961 0.000000 4 O 4.681058 4.288496 6.321377 0.000000 5 N 5.150256 3.612847 6.244876 2.957081 0.000000 6 N 2.576550 5.335077 8.751667 3.150499 4.787731 7 N 6.023381 4.759353 6.618147 2.814249 1.361700 8 N 7.236009 4.970981 6.453597 4.821284 2.199808 9 N 9.392550 12.844004 15.838229 9.551573 11.007622 10 C 3.913951 2.908344 5.693649 1.411734 2.497407 11 C 2.856299 3.127129 6.388646 2.403628 3.866758 12 C 3.739331 2.961386 6.418051 2.418397 1.456290 13 C 5.054958 2.382308 4.151219 2.431259 2.945535 14 C 3.926090 4.162687 6.427656 2.817459 5.060656 15 C 1.770143 4.158396 7.860997 3.055150 4.324476 16 C 5.254729 1.364000 3.600466 3.750733 3.490989 17 C 6.296414 3.629973 3.624047 2.760486 3.712105 18 C 2.555927 6.261771 10.013922 4.440008 5.654248 19 C 6.552418 2.344763 2.352490 4.885376 4.540776 20 C 7.432317 4.124119 2.362955 4.152324 4.713154 21 C 6.032611 3.804174 6.143880 4.231580 1.349771 22 C 1.726552 6.017160 10.182430 5.197463 5.908418 23 C 7.518479 3.604646 1.345530 5.013811 5.039885 24 C 4.002606 7.634127 11.173952 5.219764 6.578726 25 C 7.161880 5.385190 6.696503 4.059462 2.098600 26 C 4.735196 8.730991 12.481856 6.596211 7.721337 27 C 4.996200 8.051107 11.113285 4.912641 6.618834 28 C 6.112205 10.001776 13.586425 7.508546 8.720202 29 C 6.317746 9.412408 12.336398 6.076958 7.757567 30 C 6.802149 10.317540 13.529303 7.293607 8.744719 31 C 8.231155 11.707746 14.791242 8.515379 9.973140 32 H 2.784517 2.376514 6.073903 3.312963 4.140373 33 H 3.360365 3.892354 7.471412 2.599039 2.077645 34 H 3.458080 2.300715 6.380158 3.364226 2.063520 35 H 4.394630 5.007424 6.993922 2.523103 5.211774 36 H 4.796749 3.993157 5.501906 3.097543 5.218473 37 H 3.812675 4.676721 7.110339 3.849345 5.972940 38 H 5.273379 4.626300 6.450912 0.977916 2.465554 39 H 6.509901 4.504743 4.510028 2.334736 3.911134 40 H 6.946162 2.579156 2.615150 5.857264 5.234238 41 H 8.389009 5.207685 2.601173 4.773720 5.514917 42 H 5.930408 3.415741 6.147657 4.900483 2.137996 43 H 2.459314 6.827865 11.140474 6.245048 6.740820 44 H 8.099915 6.392037 7.207161 4.659981 3.140005 45 H 4.467647 8.712637 12.719493 7.104300 7.992358 46 H 4.918364 7.426518 10.189363 3.969938 5.948934 47 H 6.814520 10.862719 14.580423 8.551929 9.634884 48 H 7.139297 9.884677 12.455357 6.216780 8.042686 6 7 8 9 10 6 N 0.000000 7 N 5.086102 0.000000 8 N 6.949581 2.264834 0.000000 9 N 7.630362 10.604477 12.580306 0.000000 10 C 3.234742 3.011522 4.527364 10.379478 0.000000 11 C 2.501960 4.495221 5.978308 10.068972 1.572958 12 C 3.550580 2.444106 3.625387 10.372296 1.555298 13 C 4.688961 3.474704 4.447133 11.840911 1.542524 14 C 3.047120 5.428398 7.073762 10.132983 2.568609 15 C 1.297062 4.925109 6.521988 8.892163 2.575046 16 C 5.534480 4.346707 4.705229 12.936305 2.586260 17 C 5.528358 3.785719 4.799188 12.253530 2.558759 18 C 1.383738 6.002576 7.757183 6.884941 4.461447 19 C 6.870587 5.280566 5.268286 14.244071 3.880115 20 C 6.865896 4.815371 5.349950 13.616580 3.856474 21 C 6.037320 2.209458 1.324385 12.186881 3.624757 22 C 2.319161 6.525197 7.984121 7.801739 4.852071 23 C 7.424028 5.453184 5.548947 14.532165 4.348120 24 C 2.459801 6.682287 8.570457 5.410904 5.558211 25 C 6.395660 1.327704 1.357874 11.627595 4.161261 26 C 3.753901 7.873249 9.650213 4.844202 6.857899 27 C 2.833543 6.442732 8.514586 4.848516 5.596665 28 C 4.889581 8.708161 10.551329 3.518820 7.949142 29 C 4.221554 7.435087 9.520244 3.522606 6.886591 30 C 5.086358 8.520087 10.499594 2.596560 7.970855 31 C 6.484865 9.639291 11.621908 1.163735 9.287184 32 H 3.334082 5.013606 6.139116 10.963322 2.151713 33 H 2.913610 2.737621 4.178019 9.380243 2.163262 34 H 4.021507 3.317233 3.933586 11.049282 2.198629 35 H 2.818590 5.320738 7.207435 9.346176 2.838768 36 H 4.083579 5.563981 7.043005 11.095212 2.784720 37 H 3.281129 6.431659 8.032893 10.188241 3.518035 38 H 3.778672 1.962621 4.099963 9.667033 1.946903 39 H 5.304700 3.641867 5.043168 11.559034 2.715510 40 H 7.597793 6.105874 5.808383 15.077247 4.741959 41 H 7.613897 5.400745 5.950517 14.040366 4.727153 42 H 6.385068 3.239101 2.150900 12.800257 4.026416 43 H 3.361691 7.390702 8.733748 7.774032 5.874681 44 H 7.107045 2.105988 2.151555 11.782017 5.000074 45 H 4.117556 8.310663 9.931796 5.645111 7.162472 46 H 2.447336 5.685210 7.843261 5.669188 4.800921 47 H 5.857287 9.665360 11.432251 3.496711 8.934003 48 H 4.849679 7.546962 9.693669 3.503299 7.201593 11 12 13 14 15 11 C 0.000000 12 C 2.562157 0.000000 13 C 2.540596 2.546764 0.000000 14 C 1.539610 3.925278 3.103754 0.000000 15 C 1.511499 2.916254 3.893601 2.496512 0.000000 16 C 3.182415 3.114316 1.397569 3.875904 4.506565 17 C 3.578262 3.667556 1.400393 3.642945 4.941453 18 C 3.691634 4.441883 5.938917 4.301246 2.231214 19 C 4.460828 4.423262 2.457590 4.895528 5.844636 20 C 4.754332 4.834756 2.446663 4.704849 6.192918 21 C 4.936810 2.549411 3.652747 6.165625 5.457945 22 C 3.933836 4.611814 6.229627 4.770754 2.452147 23 C 5.089751 5.116131 2.805697 5.221616 6.550558 24 C 4.954158 5.540750 7.068562 5.354664 3.593995 25 C 5.685786 3.493798 4.284732 6.623148 6.183203 26 C 6.192275 6.696878 8.372505 6.629903 4.748737 27 C 5.225062 5.757281 7.067326 5.401737 4.124633 28 C 7.382162 7.810786 9.471132 7.706445 5.995973 29 C 6.588964 7.019180 8.335453 6.675036 5.513167 30 C 7.562305 7.960620 9.464183 7.735325 6.325371 31 C 8.938960 9.278925 10.762837 9.044499 7.739188 32 H 1.094181 2.844290 2.634233 2.159885 2.112277 33 H 2.805754 1.092040 3.478611 4.151842 2.583094 34 H 2.778017 1.089519 2.843849 4.259667 3.121015 35 H 2.169775 4.189179 3.575188 1.090333 2.751863 36 H 2.180907 4.269176 2.736991 1.092802 3.452458 37 H 2.172048 4.724429 4.043078 1.093449 2.723199 38 H 3.234311 2.417298 2.769108 3.787816 3.766789 39 H 3.759445 3.899606 2.131112 3.633091 4.968216 40 H 5.173177 5.103388 3.432977 5.678456 6.481755 41 H 5.635872 5.745582 3.432340 5.402976 7.052550 42 H 5.122239 2.889318 3.945632 6.439227 5.637120 43 H 4.969008 5.497886 7.233355 5.808692 3.512242 44 H 6.537959 4.477527 5.089640 7.344099 7.025544 45 H 6.384157 6.896930 8.649107 6.934309 4.883195 46 H 4.563301 5.139209 6.212303 4.642435 3.707703 47 H 8.325063 8.723283 10.459444 8.680654 6.895927 48 H 7.047213 7.434206 8.575669 7.004913 6.140443 16 17 18 19 20 16 C 0.000000 17 C 2.374820 0.000000 18 C 6.663982 6.861375 0.000000 19 C 1.387465 2.790165 8.026081 0.000000 20 C 2.760445 1.394326 8.195877 2.428801 0.000000 21 C 3.774478 4.355871 6.823665 4.544642 5.044313 22 C 6.684445 7.339925 1.374724 8.034328 8.600918 23 C 2.372471 2.393335 8.685383 1.390071 1.389097 24 C 7.933200 7.838067 1.474284 9.290225 9.209553 25 C 4.932228 4.428511 7.262959 5.618404 5.167751 26 C 9.154614 9.203143 2.518592 10.523982 10.570101 27 C 8.120558 7.607618 2.487561 9.432206 8.986394 28 C 10.346029 10.194188 3.790536 11.709682 11.576073 29 C 9.440237 8.775044 3.769821 10.735774 10.145013 30 C 10.484036 10.011868 4.288405 11.815837 11.392658 31 C 11.829381 11.229557 5.721211 13.147550 12.601820 32 H 2.753703 3.843878 4.324009 3.976897 4.809487 33 H 4.148645 4.514171 3.609221 5.486159 5.772805 34 H 2.903883 4.148325 4.762602 4.186657 5.145105 35 H 4.604273 3.866520 4.114400 5.629913 5.027281 36 H 3.429018 3.011978 5.368148 4.212116 3.865112 37 H 4.592100 4.641017 4.315626 5.553827 5.592040 38 H 4.053204 2.956082 4.944775 5.119548 4.279646 39 H 3.353660 1.083279 6.659492 3.873357 2.153101 40 H 2.155779 3.873051 8.670346 1.082940 3.414542 41 H 3.844185 2.168747 8.971476 3.403046 1.083852 42 H 3.689507 4.828435 7.092906 4.383904 5.393827 43 H 7.604149 8.381230 2.217675 8.941715 9.627824 44 H 5.825292 4.991443 7.973927 6.409922 5.641284 45 H 9.286486 9.600531 2.750407 10.655514 10.939382 46 H 7.350038 6.641418 2.670770 8.619236 8.010982 47 H 11.281663 11.227227 4.666904 12.652956 12.607054 48 H 9.772216 8.849835 4.637242 11.015322 10.189449 21 22 23 24 25 21 C 0.000000 22 C 6.913574 0.000000 23 C 5.106207 8.882181 0.000000 24 C 7.785598 2.547990 9.838897 0.000000 25 C 2.093497 7.715150 5.699176 7.918392 0.000000 26 C 8.853916 3.045537 11.146522 1.405856 9.057220 27 C 7.897770 3.784936 9.791525 1.405802 7.669058 28 C 9.868248 4.431292 12.249647 2.431064 9.853180 29 C 9.017533 4.970744 11.026501 2.430252 8.589864 30 C 9.950746 5.241470 12.204667 2.814348 9.647902 31 C 11.165243 6.650931 13.476511 4.247172 10.707494 32 H 4.983105 4.232015 4.839282 5.703799 6.081472 33 H 3.219413 3.862119 6.154857 4.605467 3.880106 34 H 2.660689 4.615333 5.135575 6.007719 4.150172 35 H 6.430466 4.879319 5.780613 4.916893 6.561281 36 H 6.202403 5.796586 4.370939 6.417891 6.640887 37 H 7.048139 4.636524 5.974134 5.382351 7.640757 38 H 3.713729 5.708304 5.179285 5.609737 3.190018 39 H 4.745440 7.328914 3.380545 7.467716 4.381876 40 H 5.043603 8.526656 2.164192 9.998695 6.352832 41 H 5.837325 9.477798 2.144744 9.891299 5.649680 42 H 1.081019 6.975299 5.180155 8.173761 3.152610 43 H 7.659048 1.079798 9.853188 2.954998 8.528021 44 H 3.137586 8.539146 6.302275 8.487157 1.080967 45 H 9.043015 2.750302 11.394151 2.165745 9.473811 46 H 7.270017 4.042484 8.881904 2.147194 6.934887 47 H 10.736161 5.094093 13.242520 3.414391 10.780276 48 H 9.313959 5.911297 11.175225 3.413530 8.652851 26 27 28 29 30 26 C 0.000000 27 C 2.417623 0.000000 28 C 1.387746 2.793267 0.000000 29 C 2.790835 1.388799 2.427280 0.000000 30 C 2.419424 2.420853 1.405747 1.404734 0.000000 31 C 3.729241 3.732193 2.460278 2.462162 1.432826 32 H 6.834062 6.147564 8.101103 7.529125 8.414796 33 H 5.714336 4.866594 6.798308 6.100697 6.973453 34 H 7.055728 6.435580 8.262793 7.738522 8.573594 35 H 6.250074 4.712007 7.191891 5.898822 7.050052 36 H 7.711129 6.387494 8.771025 7.628823 8.744195 37 H 6.536532 5.587150 7.639850 6.841993 7.782321 38 H 6.949023 5.222762 7.787461 6.289231 7.508464 39 H 8.861806 7.058246 9.745314 8.133293 9.429372 40 H 11.173349 10.250203 12.408187 11.581202 12.604804 41 H 11.276151 9.540604 12.210885 10.622794 11.921870 42 H 9.174523 8.450461 10.271245 9.628209 10.486466 43 H 2.938419 4.329356 4.277972 5.333987 5.322586 44 H 9.622608 8.086992 10.304700 8.882274 9.971747 45 H 1.085095 3.407101 2.133927 3.875822 3.395783 46 H 3.394977 1.083615 3.876789 2.152289 3.407112 47 H 2.150423 3.877885 1.084635 3.409143 2.158584 48 H 3.875565 2.150604 3.409184 1.084742 2.157403 31 32 33 34 35 31 C 0.000000 32 H 9.817839 0.000000 33 H 8.287277 3.281934 0.000000 34 H 9.931993 2.636354 1.780368 0.000000 35 H 8.294811 3.063977 4.242142 4.750559 0.000000 36 H 10.026191 2.507663 4.726406 4.566031 1.776589 37 H 9.096716 2.487949 4.860407 4.903460 1.775000 38 H 8.669562 4.050277 2.586188 3.469990 3.475861 39 H 10.578327 4.295594 4.550981 4.604791 3.540035 40 H 13.963338 4.508671 6.160703 4.663730 6.505633 41 H 13.069103 5.784642 6.629926 6.147720 5.583169 42 H 11.748542 4.941198 3.608998 2.563715 6.860816 43 H 6.662029 5.167525 4.714096 5.405838 5.932585 44 H 10.931223 7.016011 4.773725 5.202518 7.164865 45 H 4.592312 6.872115 5.940185 7.092704 6.713105 46 H 4.611598 5.570505 4.362739 5.919124 3.857481 47 H 2.677987 8.983283 7.696055 9.109540 8.210180 48 H 2.680935 8.053192 6.577232 8.252024 6.116285 36 37 38 39 40 36 H 0.000000 37 H 1.772784 0.000000 38 H 3.995291 4.821987 0.000000 39 H 3.132436 4.687799 2.472992 0.000000 40 H 5.026019 6.210590 6.093419 4.956198 0.000000 41 H 4.519018 6.287343 4.833688 2.507024 4.301062 42 H 6.463525 7.221441 4.538908 5.393697 4.664082 43 H 6.829883 5.593286 6.707984 8.392304 9.365113 44 H 7.330791 8.392389 3.719168 4.784417 7.178379 45 H 8.021400 6.743497 7.490374 9.370324 11.215770 46 H 5.556018 4.976270 4.298684 6.036006 9.490326 47 H 9.756843 8.552327 8.822728 10.804632 13.313411 48 H 7.874001 7.257882 6.358990 8.101827 11.919299 41 42 43 44 45 41 H 0.000000 42 H 6.275042 0.000000 43 H 10.523852 7.649561 0.000000 44 H 5.940714 4.167492 9.353269 0.000000 45 H 11.715082 9.240627 2.280181 10.121357 0.000000 46 H 8.519999 7.887319 4.793802 7.330086 4.298227 47 H 13.262950 11.092215 4.731286 11.237720 2.458754 48 H 10.564745 10.016000 6.354666 8.823906 4.960524 46 47 48 46 H 0.000000 47 H 4.961419 0.000000 48 H 2.486525 4.303522 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697024 0.0625467 0.0592184 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3079.3731681505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.86D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1641 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1450 731. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44357064 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92397 -24.72476 -24.71679 -19.15273 -14.43707 Alpha occ. eigenvalues -- -14.37626 -14.34416 -14.34406 -14.33880 -10.28941 Alpha occ. eigenvalues -- -10.28638 -10.27638 -10.26581 -10.26435 -10.24832 Alpha occ. eigenvalues -- -10.24524 -10.24092 -10.23883 -10.23800 -10.22907 Alpha occ. eigenvalues -- -10.22357 -10.21914 -10.21662 -10.21581 -10.21176 Alpha occ. eigenvalues -- -10.20887 -10.20828 -10.20827 -10.20468 -10.20264 Alpha occ. eigenvalues -- -10.18111 -7.98509 -5.94887 -5.94530 -5.94250 Alpha occ. eigenvalues -- -1.23205 -1.22951 -1.09289 -1.03688 -0.97592 Alpha occ. eigenvalues -- -0.91770 -0.91540 -0.87903 -0.87810 -0.85582 Alpha occ. eigenvalues -- -0.82493 -0.80767 -0.79909 -0.77244 -0.76619 Alpha occ. eigenvalues -- -0.76506 -0.74624 -0.72955 -0.67431 -0.65839 Alpha occ. eigenvalues -- -0.64043 -0.63961 -0.63801 -0.62706 -0.60996 Alpha occ. eigenvalues -- -0.60209 -0.59003 -0.56573 -0.56147 -0.54790 Alpha occ. eigenvalues -- -0.54193 -0.53656 -0.51980 -0.51740 -0.49930 Alpha occ. eigenvalues -- -0.49571 -0.48557 -0.47759 -0.47605 -0.46715 Alpha occ. eigenvalues -- -0.46600 -0.45834 -0.45237 -0.44796 -0.44334 Alpha occ. eigenvalues -- -0.43889 -0.43658 -0.43379 -0.43136 -0.42609 Alpha occ. eigenvalues -- -0.41511 -0.40588 -0.40237 -0.39331 -0.38909 Alpha occ. eigenvalues -- -0.37942 -0.37703 -0.37238 -0.36962 -0.36720 Alpha occ. eigenvalues -- -0.36390 -0.36120 -0.35950 -0.35377 -0.34984 Alpha occ. eigenvalues -- -0.33819 -0.32817 -0.30574 -0.29866 -0.29588 Alpha occ. eigenvalues -- -0.29228 -0.28483 -0.27789 -0.27387 -0.27159 Alpha occ. eigenvalues -- -0.26476 -0.25093 -0.23033 Alpha virt. eigenvalues -- -0.06634 -0.03280 -0.01822 -0.01618 -0.00879 Alpha virt. eigenvalues -- -0.00673 0.00832 0.02759 0.03345 0.03890 Alpha virt. eigenvalues -- 0.07657 0.08198 0.09444 0.10126 0.10324 Alpha virt. eigenvalues -- 0.11935 0.12123 0.12334 0.13152 0.13982 Alpha virt. eigenvalues -- 0.14140 0.14401 0.14671 0.14913 0.15985 Alpha virt. eigenvalues -- 0.16471 0.16782 0.16983 0.17551 0.17600 Alpha virt. eigenvalues -- 0.18141 0.19193 0.19282 0.20135 0.20654 Alpha virt. eigenvalues -- 0.20823 0.21538 0.21963 0.23027 0.23770 Alpha virt. eigenvalues -- 0.24405 0.24747 0.25339 0.26241 0.26893 Alpha virt. eigenvalues -- 0.28368 0.29468 0.29608 0.30320 0.31502 Alpha virt. eigenvalues -- 0.32356 0.32624 0.33742 0.34581 0.35867 Alpha virt. eigenvalues -- 0.36737 0.37401 0.37926 0.39425 0.39605 Alpha virt. eigenvalues -- 0.42199 0.42884 0.43857 0.44105 0.47303 Alpha virt. eigenvalues -- 0.47878 0.48944 0.49193 0.50010 0.50756 Alpha virt. eigenvalues -- 0.51103 0.51582 0.51657 0.52233 0.53319 Alpha virt. eigenvalues -- 0.53420 0.53655 0.53890 0.54119 0.55310 Alpha virt. eigenvalues -- 0.55881 0.56237 0.56326 0.57259 0.57446 Alpha virt. eigenvalues -- 0.57822 0.57983 0.58281 0.58693 0.59226 Alpha virt. eigenvalues -- 0.59493 0.59831 0.60686 0.61193 0.61510 Alpha virt. eigenvalues -- 0.62379 0.63375 0.63685 0.64365 0.64481 Alpha virt. eigenvalues -- 0.64726 0.64832 0.65077 0.65453 0.66597 Alpha virt. eigenvalues -- 0.67340 0.68493 0.69784 0.69976 0.71283 Alpha virt. eigenvalues -- 0.71532 0.72650 0.73260 0.73688 0.74640 Alpha virt. eigenvalues -- 0.75840 0.76482 0.77240 0.77393 0.77772 Alpha virt. eigenvalues -- 0.78240 0.78728 0.78840 0.79531 0.79834 Alpha virt. eigenvalues -- 0.80368 0.80900 0.81458 0.81835 0.82484 Alpha virt. eigenvalues -- 0.82761 0.82986 0.83273 0.84392 0.85100 Alpha virt. eigenvalues -- 0.85821 0.85946 0.86675 0.86943 0.87222 Alpha virt. eigenvalues -- 0.87855 0.88289 0.88871 0.89281 0.90469 Alpha virt. eigenvalues -- 0.91514 0.92138 0.93137 0.93817 0.94326 Alpha virt. eigenvalues -- 0.94652 0.95049 0.96278 0.97174 0.97648 Alpha virt. eigenvalues -- 0.97958 0.98637 0.99373 1.00655 1.01283 Alpha virt. eigenvalues -- 1.02684 1.04004 1.04416 1.06112 1.07877 Alpha virt. eigenvalues -- 1.09699 1.10681 1.11473 1.12199 1.13125 Alpha virt. eigenvalues -- 1.13945 1.14387 1.15626 1.16203 1.16788 Alpha virt. eigenvalues -- 1.17836 1.18552 1.20139 1.20932 1.21282 Alpha virt. eigenvalues -- 1.22062 1.22554 1.24876 1.25677 1.26645 Alpha virt. eigenvalues -- 1.27168 1.27512 1.29611 1.29926 1.31279 Alpha virt. eigenvalues -- 1.31727 1.33039 1.33881 1.34818 1.35302 Alpha virt. eigenvalues -- 1.35527 1.36601 1.36826 1.37214 1.37398 Alpha virt. eigenvalues -- 1.38014 1.38372 1.38813 1.39911 1.40606 Alpha virt. eigenvalues -- 1.41741 1.42699 1.43072 1.43767 1.44824 Alpha virt. eigenvalues -- 1.45737 1.46738 1.47392 1.48234 1.49305 Alpha virt. eigenvalues -- 1.50578 1.51101 1.52206 1.52599 1.54223 Alpha virt. eigenvalues -- 1.55671 1.57548 1.58795 1.61901 1.62537 Alpha virt. eigenvalues -- 1.63961 1.65209 1.67001 1.67737 1.69679 Alpha virt. eigenvalues -- 1.71220 1.72137 1.73743 1.74232 1.74978 Alpha virt. eigenvalues -- 1.75620 1.76003 1.76816 1.77180 1.78469 Alpha virt. eigenvalues -- 1.79205 1.79836 1.80270 1.80939 1.81079 Alpha virt. eigenvalues -- 1.81371 1.82353 1.83943 1.84396 1.85163 Alpha virt. eigenvalues -- 1.86099 1.87290 1.88160 1.89012 1.90053 Alpha virt. eigenvalues -- 1.90836 1.91197 1.91380 1.92449 1.92560 Alpha virt. eigenvalues -- 1.93114 1.93218 1.93999 1.94753 1.95575 Alpha virt. eigenvalues -- 1.96275 1.96408 1.96999 1.97229 1.98979 Alpha virt. eigenvalues -- 1.99397 2.00168 2.01793 2.02641 2.04233 Alpha virt. eigenvalues -- 2.04630 2.05153 2.05633 2.06179 2.07292 Alpha virt. eigenvalues -- 2.07530 2.08744 2.09741 2.10283 2.11074 Alpha virt. eigenvalues -- 2.11454 2.12141 2.13617 2.14348 2.15107 Alpha virt. eigenvalues -- 2.16368 2.17178 2.18815 2.20070 2.21421 Alpha virt. eigenvalues -- 2.22103 2.23220 2.23829 2.24843 2.25019 Alpha virt. eigenvalues -- 2.26252 2.26476 2.27001 2.27352 2.29254 Alpha virt. eigenvalues -- 2.29380 2.30153 2.30328 2.31279 2.32091 Alpha virt. eigenvalues -- 2.33771 2.34407 2.34936 2.36373 2.37161 Alpha virt. eigenvalues -- 2.37877 2.38954 2.39661 2.40047 2.40556 Alpha virt. eigenvalues -- 2.41183 2.43278 2.44645 2.45083 2.45933 Alpha virt. eigenvalues -- 2.47087 2.48071 2.48221 2.49234 2.49414 Alpha virt. eigenvalues -- 2.49871 2.51604 2.52679 2.53229 2.54975 Alpha virt. eigenvalues -- 2.56004 2.56337 2.56936 2.57474 2.57894 Alpha virt. eigenvalues -- 2.58235 2.58981 2.59378 2.60225 2.60727 Alpha virt. eigenvalues -- 2.61052 2.63120 2.64058 2.65019 2.65341 Alpha virt. eigenvalues -- 2.66741 2.67750 2.67997 2.68417 2.68993 Alpha virt. eigenvalues -- 2.70882 2.72033 2.74106 2.74746 2.75250 Alpha virt. eigenvalues -- 2.76232 2.77754 2.78338 2.79167 2.81291 Alpha virt. eigenvalues -- 2.82078 2.82914 2.83302 2.85948 2.87921 Alpha virt. eigenvalues -- 2.88761 2.90368 2.90492 2.92576 2.93498 Alpha virt. eigenvalues -- 2.95186 2.97088 3.00216 3.03064 3.04050 Alpha virt. eigenvalues -- 3.05163 3.05626 3.07529 3.09204 3.11554 Alpha virt. eigenvalues -- 3.12517 3.17084 3.17879 3.18851 3.19115 Alpha virt. eigenvalues -- 3.22883 3.24782 3.25281 3.29779 3.31170 Alpha virt. eigenvalues -- 3.34564 3.35271 3.38013 3.39402 3.44710 Alpha virt. eigenvalues -- 3.45812 3.46539 3.47016 3.48726 3.51010 Alpha virt. eigenvalues -- 3.53116 3.54623 3.55815 3.76872 3.77525 Alpha virt. eigenvalues -- 3.82368 3.94744 4.00780 4.03972 4.04990 Alpha virt. eigenvalues -- 4.07032 4.08617 4.12256 4.13237 4.14075 Alpha virt. eigenvalues -- 4.14857 4.17284 4.20518 4.26548 4.30049 Alpha virt. eigenvalues -- 4.33543 4.35537 4.39616 4.41407 4.41674 Alpha virt. eigenvalues -- 4.42522 4.46502 4.51200 4.56943 4.62393 Alpha virt. eigenvalues -- 4.62553 4.74051 4.83939 4.89315 5.28034 Alpha virt. eigenvalues -- 5.63140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.391842 -0.000062 -0.000000 -0.000028 0.000012 -0.083865 2 F -0.000062 9.105343 -0.000001 0.000014 -0.000464 -0.000000 3 F -0.000000 -0.000001 9.082229 0.000000 -0.000000 -0.000000 4 O -0.000028 0.000014 0.000000 8.230229 -0.005081 0.003584 5 N 0.000012 -0.000464 -0.000000 -0.005081 6.702604 0.000014 6 N -0.083865 -0.000000 -0.000000 0.003584 0.000014 6.913751 7 N -0.000001 -0.000003 -0.000000 -0.017083 0.259685 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000015 -0.073913 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001313 0.000709 0.000000 0.218328 -0.034900 -0.003005 11 C -0.060437 -0.006283 -0.000000 -0.059417 0.003355 -0.059814 12 C 0.002149 -0.004005 -0.000000 -0.040936 0.239067 -0.004014 13 C -0.000147 -0.057572 0.000028 -0.050879 -0.006435 0.000069 14 C 0.003018 0.000089 -0.000000 -0.004163 -0.000071 -0.006793 15 C 0.283395 -0.000025 0.000000 -0.003312 0.000305 0.438089 16 C -0.000074 0.270575 0.003296 0.003025 -0.000365 -0.000000 17 C 0.000004 0.002902 0.003103 -0.007833 0.000933 0.000001 18 C -0.075960 -0.000000 -0.000000 0.000308 -0.000004 0.406482 19 C -0.000001 -0.037359 -0.038012 -0.000054 -0.000037 0.000000 20 C -0.000000 -0.000011 -0.041614 0.000884 0.000001 0.000000 21 C -0.000001 0.000044 0.000000 -0.000207 0.389450 -0.000000 22 C 0.307955 0.000000 0.000000 -0.000010 -0.000000 -0.108500 23 C -0.000000 0.002478 0.291334 -0.000013 0.000010 0.000000 24 C 0.004187 -0.000000 0.000000 0.000015 -0.000000 -0.062876 25 C 0.000000 -0.000000 0.000000 0.000267 -0.100960 -0.000000 26 C 0.000274 0.000000 0.000000 0.000000 0.000000 0.005085 27 C 0.000134 -0.000000 0.000000 -0.000075 0.000000 -0.010784 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000110 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000810 30 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001255 0.014151 0.000000 0.003251 -0.000008 0.003994 33 H -0.001056 0.000155 0.000000 -0.000434 -0.036422 0.002900 34 H 0.001457 0.013653 0.000000 0.003469 -0.032385 0.000164 35 H 0.000260 -0.000002 -0.000000 0.008315 -0.000002 0.007433 36 H -0.000195 0.000004 0.000000 -0.000352 -0.000001 0.000282 37 H 0.001311 -0.000000 0.000000 0.000221 0.000001 -0.000349 38 H 0.000014 0.000001 0.000000 0.282009 -0.008216 0.000033 39 H 0.000000 -0.000020 -0.000022 0.021941 0.000048 -0.000000 40 H 0.000000 -0.000511 -0.001741 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001073 0.000003 -0.000001 0.000000 42 H -0.000000 0.000344 0.000000 0.000001 -0.041940 -0.000000 43 H -0.030572 0.000000 -0.000000 -0.000000 0.000000 0.004525 44 H 0.000000 -0.000000 0.000000 0.000004 0.005240 -0.000000 45 H -0.000030 0.000000 0.000000 0.000000 -0.000000 -0.000010 46 H 0.000151 -0.000000 -0.000000 0.000341 -0.000000 0.019511 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 -0.000001 0.000000 -0.000000 -0.001313 -0.060437 0.002149 2 F -0.000003 0.000002 0.000000 0.000709 -0.006283 -0.004005 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017083 -0.000015 -0.000000 0.218328 -0.059417 -0.040936 5 N 0.259685 -0.073913 0.000000 -0.034900 0.003355 0.239067 6 N 0.000003 0.000000 -0.000000 -0.003005 -0.059814 -0.004014 7 N 6.827921 -0.060571 0.000000 -0.000507 -0.000015 -0.053886 8 N -0.060571 6.744660 0.000000 -0.000164 0.000001 0.005133 9 N 0.000000 0.000000 6.735029 -0.000000 0.000000 0.000000 10 C -0.000507 -0.000164 -0.000000 4.918675 0.345053 0.332143 11 C -0.000015 0.000001 0.000000 0.345053 5.085477 -0.046839 12 C -0.053886 0.005133 0.000000 0.332143 -0.046839 5.019038 13 C -0.000808 -0.000327 -0.000000 0.278502 -0.059611 -0.060650 14 C -0.000001 -0.000000 -0.000000 -0.038080 0.360613 0.004758 15 C -0.000016 -0.000000 0.000000 -0.033447 0.321842 -0.007880 16 C -0.000022 -0.000043 0.000000 -0.051851 -0.000526 -0.005136 17 C 0.000598 -0.000069 -0.000000 -0.041007 -0.003102 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35 H -0.000000 -0.000000 0.000000 0.000181 -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 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000024 -0.000000 0.000008 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 -0.000136 -0.000000 -0.000000 0.000000 0.000000 43 H 0.506993 -0.000000 0.002113 -0.000012 -0.000001 0.000000 44 H -0.000000 0.538339 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002113 -0.000000 0.584051 -0.000146 -0.005128 0.000016 46 H -0.000012 -0.000000 -0.000146 0.573759 0.000015 -0.005146 47 H -0.000001 0.000000 -0.005128 0.000015 0.570385 -0.000151 48 H 0.000000 0.000000 0.000016 -0.005146 -0.000151 0.572774 Mulliken charges: 1 1 S 0.258815 2 F -0.304148 3 F -0.297527 4 O -0.586321 5 N -0.259517 6 N -0.466596 7 N -0.323820 8 N -0.496882 9 N -0.533775 10 C 0.247998 11 C -0.097643 12 C -0.074327 13 C 0.030931 14 C -0.312392 15 C 0.064131 16 C 0.318155 17 C -0.128963 18 C 0.256901 19 C -0.194516 20 C -0.145560 21 C 0.285043 22 C -0.339772 23 C 0.355659 24 C 0.094968 25 C 0.228885 26 C -0.135309 27 C -0.124003 28 C -0.093836 29 C -0.088637 30 C 0.092598 31 C 0.254054 32 H 0.126232 33 H 0.165332 34 H 0.155488 35 H 0.134162 36 H 0.116644 37 H 0.116261 38 H 0.334256 39 H 0.123111 40 H 0.137269 41 H 0.124346 42 H 0.166692 43 H 0.166863 44 H 0.141596 45 H 0.120023 46 H 0.125780 47 H 0.131479 48 H 0.129873 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.258815 2 F -0.304148 3 F -0.297527 4 O -0.252065 5 N -0.259517 6 N -0.466596 7 N -0.323820 8 N -0.496882 9 N -0.533775 10 C 0.247998 11 C 0.028589 12 C 0.246493 13 C 0.030931 14 C 0.054675 15 C 0.064131 16 C 0.318155 17 C -0.005852 18 C 0.256901 19 C -0.057246 20 C -0.021214 21 C 0.451735 22 C -0.172909 23 C 0.355659 24 C 0.094968 25 C 0.370480 26 C -0.015287 27 C 0.001777 28 C 0.037642 29 C 0.041236 30 C 0.092598 31 C 0.254054 Electronic spatial extent (au): = 17493.1866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3315 Y= -3.5153 Z= 5.3678 Tot= 8.3424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.0404 YY= -190.7179 ZZ= -167.4059 XY= -6.6491 XZ= 25.9117 YZ= -5.6293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6523 YY= 12.6701 ZZ= 35.9822 XY= -6.6491 XZ= 25.9117 YZ= -5.6293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -624.6805 YYY= 5.5956 ZZZ= -38.7029 XYY= 12.7639 XXY= -152.4590 XXZ= 224.8041 XZZ= -28.2905 YZZ= 14.2624 YYZ= -35.9203 XYZ= 23.7788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25706.2505 YYYY= -3118.2464 ZZZZ= -1946.6996 XXXY= -882.0663 XXXZ= 1634.1005 YYYX= 330.5622 YYYZ= 57.0143 ZZZX= 20.7928 ZZZY= 166.5576 XXYY= -3929.5179 XXZZ= -3395.6139 YYZZ= -827.5419 XXYZ= 118.5915 YYXZ= 58.2214 ZZXY= -61.3125 N-N= 3.079373168151D+03 E-N=-1.035961018517D+04 KE= 1.781584768483D+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 0.001177574 0.000612254 -0.001389923 2 9 -0.000397144 -0.000089182 -0.001550718 3 9 -0.002407243 -0.000328552 -0.000631726 4 8 0.001525304 0.001408693 -0.002056291 5 7 -0.001851824 0.001188720 0.000965614 6 7 0.000857623 0.000485194 -0.001839219 7 7 -0.000744043 0.001299116 0.000289806 8 7 -0.000209658 0.001286101 -0.001125936 9 7 0.001420317 0.000515168 -0.000671266 10 6 -0.001519508 -0.000862533 0.002386158 11 6 -0.000468821 -0.000001148 0.000472696 12 6 0.000099370 -0.001209705 0.000765789 13 6 0.000276419 0.000130963 -0.000573467 14 6 -0.000273958 -0.000096701 0.000491869 15 6 -0.001754814 -0.000909312 0.002355014 16 6 0.000362061 -0.000331545 0.001833950 17 6 0.000535319 -0.000015827 0.000301531 18 6 0.000306995 -0.000058888 0.000661448 19 6 -0.000673757 -0.000089320 -0.000065877 20 6 -0.000993484 0.000049316 -0.000812023 21 6 0.001442366 -0.004276935 0.002513948 22 6 -0.000032682 -0.000251758 0.000167739 23 6 0.003585614 0.000429965 0.001092225 24 6 -0.000708952 -0.000113187 0.000283417 25 6 0.001219420 0.001189257 -0.002825855 26 6 0.000582685 -0.000394195 0.001232288 27 6 0.000505319 0.000157931 -0.000251028 28 6 0.001188075 -0.000100732 0.000861247 29 6 -0.000329611 0.000657744 -0.002086117 30 6 -0.000166299 -0.000077422 0.000122527 31 6 -0.002461070 -0.000812059 0.000972448 32 1 0.000392147 0.000062035 -0.000531713 33 1 -0.000373104 0.000358922 0.000439855 34 1 0.000387162 0.000313811 -0.000324590 35 1 -0.000004222 -0.000495468 -0.000427980 36 1 0.000132505 -0.000044587 -0.000016473 37 1 -0.000117101 0.000147888 -0.000034424 38 1 -0.000806298 -0.000100255 -0.000224008 39 1 -0.000616456 0.000126199 -0.000340290 40 1 0.000103303 -0.000008012 0.000205818 41 1 0.000288435 0.000061410 -0.000196376 42 1 0.000326703 -0.000088400 -0.000048531 43 1 -0.000036890 -0.000082990 0.000215046 44 1 0.000094138 0.000065879 -0.000277053 45 1 0.000207328 0.000243544 -0.000354042 46 1 0.000752420 0.000320940 -0.000383906 47 1 -0.000410003 -0.000208284 0.000409443 48 1 -0.000411659 -0.000064055 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.004276935 RMS 0.000992914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585787 RMS 0.000626100 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 0.00230 0.00242 0.00614 Eigenvalues --- 0.00947 0.01106 0.01147 0.01315 0.01537 Eigenvalues --- 0.01570 0.01576 0.01655 0.01655 0.01734 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02111 0.02113 0.02128 0.02130 0.02131 Eigenvalues --- 0.02163 0.02170 0.02180 0.02182 0.02189 Eigenvalues --- 0.02196 0.02226 0.02228 0.02239 0.02305 Eigenvalues --- 0.02423 0.02468 0.02499 0.03687 0.04276 Eigenvalues --- 0.04765 0.04978 0.05397 0.05537 0.05620 Eigenvalues --- 0.05753 0.06224 0.06888 0.09375 0.12754 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 0.16486 Eigenvalues --- 0.16894 0.16982 0.18368 0.22000 0.22034 Eigenvalues --- 0.22377 0.22963 0.23134 0.23505 0.23672 Eigenvalues --- 0.23972 0.24000 0.24617 0.24988 0.24992 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25788 0.27206 0.28251 Eigenvalues --- 0.28297 0.28554 0.31200 0.32238 0.34334 Eigenvalues --- 0.34417 0.34491 0.34578 0.34774 0.34868 Eigenvalues --- 0.35232 0.35386 0.35427 0.35440 0.35533 Eigenvalues --- 0.35561 0.35601 0.35641 0.35872 0.35878 Eigenvalues --- 0.36019 0.37433 0.40586 0.41114 0.41840 Eigenvalues --- 0.42388 0.42657 0.43730 0.44677 0.44755 Eigenvalues --- 0.46025 0.46103 0.46597 0.46692 0.46711 Eigenvalues --- 0.47090 0.47558 0.47625 0.48201 0.50254 Eigenvalues --- 0.51792 0.52147 0.53685 0.55984 0.57140 Eigenvalues --- 0.60150 0.65108 1.25380 RFO step: Lambda=-7.43803940D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08840533 RMS(Int)= 0.00255478 Iteration 2 RMS(Cart)= 0.00468098 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00097 0.00000 -0.00330 -0.00330 3.34179 R2 3.26271 -0.00099 0.00000 -0.00347 -0.00347 3.25924 R3 2.57759 -0.00157 0.00000 -0.00301 -0.00301 2.57458 R4 2.54268 0.00251 0.00000 0.00447 0.00447 2.54716 R5 2.66779 0.00263 0.00000 0.00600 0.00600 2.67380 R6 1.84799 0.00004 0.00000 0.00008 0.00008 1.84807 R7 2.57324 0.00168 0.00000 0.00285 0.00285 2.57609 R8 2.75199 0.00055 0.00000 0.00147 0.00147 2.75346 R9 2.55070 -0.00219 0.00000 -0.00409 -0.00409 2.54661 R10 2.45109 0.00245 0.00000 0.00381 0.00381 2.45491 R11 2.61489 0.00152 0.00000 0.00332 0.00332 2.61820 R12 2.50900 -0.00091 0.00000 -0.00157 -0.00157 2.50742 R13 2.50273 0.00359 0.00000 0.00611 0.00610 2.50883 R14 2.56601 0.00138 0.00000 0.00284 0.00284 2.56885 R15 2.19914 0.00165 0.00000 0.00132 0.00132 2.20046 R16 2.97246 0.00067 0.00000 0.00257 0.00257 2.97503 R17 2.93909 0.00039 0.00000 0.00143 0.00143 2.94052 R18 2.91495 0.00010 0.00000 0.00035 0.00035 2.91530 R19 2.90944 0.00028 0.00000 0.00097 0.00097 2.91041 R20 2.85632 0.00074 0.00000 0.00237 0.00237 2.85869 R21 2.06770 -0.00063 0.00000 -0.00182 -0.00182 2.06588 R22 2.06366 -0.00024 0.00000 -0.00070 -0.00070 2.06295 R23 2.05889 -0.00053 0.00000 -0.00153 -0.00153 2.05736 R24 2.64102 0.00037 0.00000 0.00082 0.00082 2.64185 R25 2.64636 0.00053 0.00000 0.00120 0.00120 2.64756 R26 2.06043 0.00011 0.00000 0.00031 0.00031 2.06074 R27 2.06510 -0.00011 0.00000 -0.00031 -0.00031 2.06479 R28 2.06632 -0.00018 0.00000 -0.00053 -0.00053 2.06579 R29 2.62193 0.00001 0.00000 0.00000 0.00001 2.62193 R30 2.63489 0.00016 0.00000 0.00036 0.00036 2.63526 R31 2.04710 -0.00012 0.00000 -0.00035 -0.00035 2.04675 R32 2.59785 -0.00016 0.00000 -0.00047 -0.00047 2.59738 R33 2.78599 0.00013 0.00000 0.00036 0.00036 2.78635 R34 2.62685 -0.00006 0.00000 -0.00016 -0.00016 2.62670 R35 2.04646 0.00009 0.00000 0.00024 0.00024 2.04670 R36 2.62501 0.00002 0.00000 0.00002 0.00002 2.62504 R37 2.04818 0.00009 0.00000 0.00026 0.00026 2.04844 R38 2.04283 -0.00014 0.00000 -0.00039 -0.00039 2.04244 R39 2.04052 0.00015 0.00000 0.00041 0.00041 2.04093 R40 2.65668 0.00102 0.00000 0.00228 0.00228 2.65896 R41 2.65658 0.00133 0.00000 0.00295 0.00295 2.65953 R42 2.04273 0.00024 0.00000 0.00068 0.00068 2.04341 R43 2.62246 -0.00035 0.00000 -0.00071 -0.00071 2.62175 R44 2.05053 -0.00042 0.00000 -0.00118 -0.00118 2.04936 R45 2.62445 -0.00054 0.00000 -0.00114 -0.00114 2.62331 R46 2.04773 -0.00042 0.00000 -0.00119 -0.00119 2.04655 R47 2.65648 0.00105 0.00000 0.00235 0.00235 2.65883 R48 2.04966 -0.00012 0.00000 -0.00033 -0.00033 2.04934 R49 2.65456 0.00069 0.00000 0.00154 0.00155 2.65611 R50 2.04987 -0.00003 0.00000 -0.00009 -0.00009 2.04977 R51 2.70765 -0.00111 0.00000 -0.00274 -0.00274 2.70491 A1 1.55421 0.00109 0.00000 0.00335 0.00335 1.55757 A2 1.88035 -0.00049 0.00000 -0.00306 -0.00306 1.87729 A3 2.09895 -0.00033 0.00000 -0.00097 -0.00098 2.09797 A4 1.90495 0.00057 0.00000 0.00175 0.00174 1.90669 A5 2.27888 -0.00024 0.00000 -0.00062 -0.00062 2.27826 A6 1.96577 -0.00074 0.00000 -0.00159 -0.00159 1.96418 A7 1.79023 0.00147 0.00000 0.00500 0.00500 1.79523 A8 1.79080 0.00120 0.00000 0.00672 0.00672 1.79752 A9 1.87027 0.00076 0.00000 0.00671 0.00671 1.87699 A10 1.90410 -0.00028 0.00000 -0.00168 -0.00168 1.90241 A11 1.93188 -0.00045 0.00000 -0.00474 -0.00474 1.92714 A12 1.91944 -0.00023 0.00000 0.00007 0.00007 1.91951 A13 1.90703 -0.00029 0.00000 -0.00164 -0.00164 1.90539 A14 1.93022 0.00050 0.00000 0.00143 0.00142 1.93164 A15 1.94117 0.00034 0.00000 0.00456 0.00452 1.94569 A16 1.97544 0.00027 0.00000 0.00575 0.00571 1.98116 A17 1.85296 -0.00019 0.00000 -0.00371 -0.00370 1.84927 A18 1.91660 -0.00010 0.00000 0.00275 0.00270 1.91929 A19 1.90259 -0.00035 0.00000 -0.00785 -0.00784 1.89475 A20 1.87154 -0.00002 0.00000 -0.00262 -0.00261 1.86893 A21 1.95486 -0.00050 0.00000 -0.00202 -0.00202 1.95283 A22 1.89171 -0.00043 0.00000 -0.00645 -0.00645 1.88526 A23 1.87492 0.00037 0.00000 0.00374 0.00374 1.87866 A24 1.89069 0.00060 0.00000 0.00324 0.00322 1.89391 A25 1.94157 0.00021 0.00000 0.00348 0.00347 1.94504 A26 1.90925 -0.00028 0.00000 -0.00235 -0.00235 1.90690 A27 2.14895 -0.00045 0.00000 -0.00187 -0.00187 2.14707 A28 2.10690 0.00045 0.00000 0.00171 0.00171 2.10861 A29 2.02730 0.00000 0.00000 0.00015 0.00015 2.02745 A30 1.91999 0.00096 0.00000 0.00678 0.00678 1.92677 A31 1.93281 -0.00003 0.00000 -0.00044 -0.00045 1.93237 A32 1.91992 -0.00021 0.00000 -0.00184 -0.00184 1.91808 A33 1.90125 -0.00038 0.00000 -0.00136 -0.00137 1.89988 A34 1.89792 -0.00033 0.00000 -0.00151 -0.00151 1.89641 A35 1.89130 -0.00004 0.00000 -0.00178 -0.00178 1.88952 A36 1.97900 -0.00053 0.00000 -0.00150 -0.00151 1.97749 A37 2.10844 -0.00016 0.00000 -0.00106 -0.00107 2.10737 A38 2.19537 0.00068 0.00000 0.00231 0.00229 2.19766 A39 2.08094 -0.00000 0.00000 -0.00004 -0.00005 2.08090 A40 2.04026 0.00004 0.00000 0.00013 0.00012 2.04038 A41 2.16199 -0.00003 0.00000 -0.00009 -0.00010 2.16189 A42 2.13277 0.00006 0.00000 0.00047 0.00047 2.13323 A43 2.05302 0.00067 0.00000 0.00413 0.00413 2.05715 A44 2.09736 -0.00073 0.00000 -0.00456 -0.00457 2.09280 A45 1.99731 0.00023 0.00000 0.00096 0.00096 1.99826 A46 2.07256 0.00134 0.00000 0.00533 0.00533 2.07789 A47 2.21331 -0.00157 0.00000 -0.00628 -0.00628 2.20703 A48 2.04788 -0.00025 0.00000 -0.00120 -0.00120 2.04668 A49 2.11256 -0.00009 0.00000 -0.00075 -0.00076 2.11180 A50 2.12275 0.00034 0.00000 0.00196 0.00196 2.12470 A51 2.06996 -0.00046 0.00000 -0.00203 -0.00203 2.06793 A52 2.12265 -0.00012 0.00000 -0.00115 -0.00115 2.12150 A53 2.09058 0.00058 0.00000 0.00319 0.00319 2.09376 A54 1.93194 -0.00134 0.00000 -0.00547 -0.00547 1.92646 A55 2.14314 0.00039 0.00000 0.00101 0.00101 2.14415 A56 2.20809 0.00095 0.00000 0.00446 0.00446 2.21255 A57 1.92847 -0.00005 0.00000 -0.00122 -0.00123 1.92724 A58 2.10588 -0.00016 0.00000 -0.00054 -0.00054 2.10533 A59 2.24883 0.00021 0.00000 0.00176 0.00176 2.25059 A60 2.07020 -0.00021 0.00000 -0.00080 -0.00080 2.06940 A61 2.08652 -0.00048 0.00000 -0.00190 -0.00191 2.08461 A62 2.12646 0.00069 0.00000 0.00270 0.00270 2.12917 A63 2.12836 -0.00126 0.00000 -0.00505 -0.00505 2.12331 A64 2.08484 0.00116 0.00000 0.00459 0.00459 2.08943 A65 2.06998 0.00010 0.00000 0.00046 0.00046 2.07044 A66 2.00683 -0.00190 0.00000 -0.00798 -0.00798 1.99884 A67 2.12226 0.00077 0.00000 0.00287 0.00288 2.12513 A68 2.15409 0.00113 0.00000 0.00510 0.00510 2.15919 A69 2.11130 -0.00015 0.00000 -0.00051 -0.00051 2.11078 A70 2.09860 0.00030 0.00000 0.00166 0.00166 2.10026 A71 2.07326 -0.00015 0.00000 -0.00114 -0.00114 2.07212 A72 2.10886 0.00039 0.00000 0.00182 0.00182 2.11068 A73 2.07053 0.00062 0.00000 0.00417 0.00417 2.07469 A74 2.10380 -0.00101 0.00000 -0.00599 -0.00599 2.09781 A75 2.09464 -0.00053 0.00000 -0.00221 -0.00221 2.09243 A76 2.10087 -0.00036 0.00000 -0.00275 -0.00275 2.09812 A77 2.08767 0.00089 0.00000 0.00497 0.00497 2.09264 A78 2.09664 -0.00097 0.00000 -0.00432 -0.00432 2.09232 A79 2.09945 0.00006 0.00000 -0.00049 -0.00049 2.09897 A80 2.08709 0.00091 0.00000 0.00481 0.00481 2.09189 A81 2.08494 0.00116 0.00000 0.00477 0.00477 2.08971 A82 2.09717 -0.00033 0.00000 -0.00140 -0.00140 2.09576 A83 2.10107 -0.00083 0.00000 -0.00336 -0.00336 2.09771 A84 3.14026 0.00005 0.00000 0.00285 0.00285 3.14311 A85 3.14118 -0.00001 0.00000 -0.00081 -0.00081 3.14037 D1 0.00610 -0.00002 0.00000 0.00001 0.00001 0.00611 D2 3.11992 -0.00012 0.00000 -0.00923 -0.00921 3.11071 D3 -0.00433 0.00005 0.00000 0.00230 0.00230 -0.00203 D4 3.13310 0.00001 0.00000 0.00039 0.00039 3.13349 D5 -2.77069 -0.00052 0.00000 -0.03029 -0.03029 -2.80099 D6 -0.69324 -0.00052 0.00000 -0.02731 -0.02731 -0.72055 D7 1.43453 -0.00037 0.00000 -0.02969 -0.02968 1.40485 D8 3.11496 -0.00003 0.00000 -0.00053 -0.00055 3.11440 D9 0.00109 -0.00011 0.00000 -0.00572 -0.00575 -0.00465 D10 -1.00430 -0.00003 0.00000 0.00069 0.00069 -1.00361 D11 1.08060 0.00013 0.00000 -0.00074 -0.00073 1.07987 D12 -3.14131 -0.00023 0.00000 -0.00492 -0.00492 3.13696 D13 2.10280 0.00009 0.00000 0.00719 0.00718 2.10999 D14 -2.09549 0.00025 0.00000 0.00576 0.00576 -2.08972 D15 -0.03420 -0.00011 0.00000 0.00158 0.00158 -0.03263 D16 -0.00600 0.00012 0.00000 0.00581 0.00579 -0.00021 D17 3.14105 0.00014 0.00000 0.00626 0.00626 -3.13588 D18 -3.11606 0.00003 0.00000 -0.00009 -0.00011 -3.11617 D19 0.03099 0.00004 0.00000 0.00036 0.00035 0.03134 D20 -0.00607 -0.00002 0.00000 -0.00232 -0.00232 -0.00839 D21 -3.11826 0.00010 0.00000 0.00753 0.00754 -3.11073 D22 0.00267 0.00006 0.00000 0.00424 0.00425 0.00691 D23 -3.13360 0.00002 0.00000 0.00136 0.00135 -3.13226 D24 0.00415 0.00008 0.00000 0.00404 0.00403 0.00818 D25 3.14048 0.00007 0.00000 0.00306 0.00306 -3.13964 D26 0.00792 -0.00006 0.00000 -0.00306 -0.00306 0.00486 D27 -3.13938 -0.00008 0.00000 -0.00355 -0.00356 3.14024 D28 -0.00763 -0.00001 0.00000 -0.00074 -0.00073 -0.00836 D29 3.13933 -0.00000 0.00000 0.00027 0.00027 3.13960 D30 -0.89329 -0.00028 0.00000 -0.05058 -0.05059 -0.94388 D31 1.27412 0.00005 0.00000 -0.03901 -0.03900 1.23512 D32 -2.96063 0.00006 0.00000 -0.04140 -0.04140 -3.00203 D33 -2.96082 -0.00026 0.00000 -0.05252 -0.05253 -3.01335 D34 -0.79341 0.00007 0.00000 -0.04094 -0.04093 -0.83434 D35 1.25503 0.00008 0.00000 -0.04334 -0.04334 1.21169 D36 1.20062 -0.00055 0.00000 -0.05328 -0.05329 1.14734 D37 -2.91515 -0.00021 0.00000 -0.04170 -0.04169 -2.95684 D38 -0.86671 -0.00020 0.00000 -0.04409 -0.04410 -0.91080 D39 1.16368 -0.00077 0.00000 -0.06646 -0.06646 1.09722 D40 -0.92181 -0.00032 0.00000 -0.05934 -0.05934 -0.98115 D41 -3.02090 -0.00049 0.00000 -0.06065 -0.06065 -3.08155 D42 -3.07293 -0.00014 0.00000 -0.05927 -0.05928 -3.13221 D43 1.12476 0.00030 0.00000 -0.05216 -0.05215 1.07261 D44 -0.97433 0.00013 0.00000 -0.05347 -0.05347 -1.02780 D45 -0.96509 -0.00034 0.00000 -0.06035 -0.06036 -1.02545 D46 -3.05058 0.00011 0.00000 -0.05324 -0.05323 -3.10382 D47 1.13351 -0.00006 0.00000 -0.05455 -0.05455 1.07896 D48 -3.08044 -0.00007 0.00000 -0.10348 -0.10348 3.09927 D49 0.07059 -0.00004 0.00000 -0.10142 -0.10142 -0.03083 D50 1.14713 -0.00055 0.00000 -0.10787 -0.10787 1.03926 D51 -1.98502 -0.00052 0.00000 -0.10581 -0.10581 -2.09083 D52 -0.96807 -0.00039 0.00000 -0.10780 -0.10780 -1.07587 D53 2.18296 -0.00036 0.00000 -0.10574 -0.10574 2.07722 D54 1.12279 0.00030 0.00000 0.01320 0.01320 1.13600 D55 -0.97986 0.00016 0.00000 0.01075 0.01076 -0.96911 D56 -3.07008 0.00037 0.00000 0.01443 0.01443 -3.05564 D57 -1.07757 -0.00023 0.00000 0.00039 0.00039 -1.07719 D58 3.10296 -0.00036 0.00000 -0.00206 -0.00206 3.10089 D59 1.01274 -0.00016 0.00000 0.00162 0.00161 1.01436 D60 -3.12317 0.00006 0.00000 0.00655 0.00655 -3.11662 D61 1.05736 -0.00008 0.00000 0.00410 0.00410 1.06146 D62 -1.03285 0.00013 0.00000 0.00778 0.00778 -1.02507 D63 1.96571 -0.00014 0.00000 0.00120 0.00120 1.96691 D64 -1.20730 -0.00028 0.00000 -0.00933 -0.00934 -1.21664 D65 -2.13671 0.00042 0.00000 0.01357 0.01358 -2.12314 D66 0.97346 0.00029 0.00000 0.00304 0.00304 0.97650 D67 -0.07181 -0.00006 0.00000 0.00418 0.00418 -0.06763 D68 3.03836 -0.00019 0.00000 -0.00635 -0.00635 3.03201 D69 0.00419 -0.00019 0.00000 -0.00796 -0.00797 -0.00378 D70 -3.13735 -0.00002 0.00000 -0.00043 -0.00043 -3.13779 D71 3.13674 -0.00022 0.00000 -0.00993 -0.00993 3.12681 D72 -0.00480 -0.00004 0.00000 -0.00240 -0.00240 -0.00720 D73 3.13683 0.00003 0.00000 0.00104 0.00104 3.13787 D74 0.00360 -0.00008 0.00000 -0.00423 -0.00425 -0.00064 D75 0.00404 0.00006 0.00000 0.00297 0.00298 0.00702 D76 -3.12918 -0.00005 0.00000 -0.00230 -0.00231 -3.13149 D77 -3.13952 0.00018 0.00000 0.00796 0.00795 -3.13157 D78 0.00239 0.00015 0.00000 0.00647 0.00647 0.00886 D79 0.00202 0.00001 0.00000 0.00058 0.00058 0.00260 D80 -3.13925 -0.00002 0.00000 -0.00091 -0.00091 -3.14016 D81 -0.00065 -0.00004 0.00000 -0.00177 -0.00177 -0.00241 D82 3.14141 -0.00003 0.00000 -0.00157 -0.00157 3.13984 D83 3.13237 0.00008 0.00000 0.00368 0.00366 3.13604 D84 -0.00876 0.00009 0.00000 0.00387 0.00386 -0.00490 D85 0.00202 -0.00008 0.00000 -0.00415 -0.00415 -0.00213 D86 -3.13497 -0.00003 0.00000 -0.00204 -0.00203 -3.13700 D87 3.13779 -0.00003 0.00000 -0.00094 -0.00095 3.13684 D88 0.00080 0.00002 0.00000 0.00117 0.00116 0.00196 D89 -3.04586 -0.00001 0.00000 -0.00113 -0.00113 -3.04699 D90 0.09698 -0.00001 0.00000 -0.00111 -0.00111 0.09587 D91 0.10179 -0.00006 0.00000 -0.00444 -0.00444 0.09734 D92 -3.03856 -0.00006 0.00000 -0.00442 -0.00442 -3.04299 D93 3.14133 0.00002 0.00000 0.00069 0.00069 -3.14117 D94 0.00175 0.00002 0.00000 0.00080 0.00080 0.00255 D95 -0.00058 0.00005 0.00000 0.00218 0.00218 0.00160 D96 -3.14017 0.00005 0.00000 0.00230 0.00230 -3.13787 D97 3.14122 -0.00000 0.00000 -0.00011 -0.00011 3.14111 D98 -0.00240 -0.00000 0.00000 -0.00022 -0.00022 -0.00262 D99 -0.00083 -0.00001 0.00000 -0.00030 -0.00031 -0.00113 D100 3.13874 -0.00001 0.00000 -0.00041 -0.00042 3.13832 D101 -3.13562 -0.00001 0.00000 -0.00046 -0.00046 -3.13607 D102 0.01399 -0.00004 0.00000 -0.00189 -0.00189 0.01210 D103 0.00474 -0.00001 0.00000 -0.00048 -0.00048 0.00427 D104 -3.12884 -0.00004 0.00000 -0.00191 -0.00191 -3.13075 D105 3.13630 0.00002 0.00000 0.00082 0.00082 3.13711 D106 -0.00342 0.00002 0.00000 0.00114 0.00114 -0.00228 D107 -0.00409 0.00002 0.00000 0.00084 0.00084 -0.00325 D108 3.13937 0.00003 0.00000 0.00117 0.00117 3.14054 D109 -0.00219 -0.00001 0.00000 -0.00022 -0.00022 -0.00240 D110 -3.14010 -0.00002 0.00000 -0.00070 -0.00070 -3.14080 D111 3.13151 0.00003 0.00000 0.00121 0.00121 3.13272 D112 -0.00641 0.00002 0.00000 0.00072 0.00072 -0.00569 D113 0.00091 -0.00001 0.00000 -0.00052 -0.00052 0.00039 D114 -3.13978 0.00000 0.00000 0.00013 0.00013 -3.13965 D115 3.14059 -0.00002 0.00000 -0.00084 -0.00084 3.13975 D116 -0.00010 -0.00000 0.00000 -0.00019 -0.00019 -0.00029 D117 -0.00109 0.00001 0.00000 0.00055 0.00055 -0.00054 D118 -3.14112 -0.00001 0.00000 -0.00029 -0.00029 -3.14141 D119 3.13686 0.00002 0.00000 0.00102 0.00102 3.13787 D120 -0.00317 0.00000 0.00000 0.00018 0.00018 -0.00300 D121 0.00172 -0.00000 0.00000 -0.00019 -0.00019 0.00154 D122 -3.14144 0.00001 0.00000 0.00065 0.00065 -3.14078 D123 -3.14077 -0.00002 0.00000 -0.00083 -0.00083 3.14159 D124 -0.00074 -0.00000 0.00000 0.00001 0.00001 -0.00073 Item Value Threshold Converged? Maximum Force 0.003586 0.000002 NO RMS Force 0.000626 0.000001 NO Maximum Displacement 0.557556 0.000006 NO RMS Displacement 0.089155 0.000004 NO Predicted change in Energy=-4.170702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769952 -1.764446 2.601139 2 9 0 -3.553788 -1.334662 1.700526 3 9 0 -7.038880 -1.186792 -1.445051 4 8 0 -0.894554 0.278485 -1.252474 5 7 0 -2.098018 2.086207 0.698145 6 7 0 1.540674 -1.019004 0.259632 7 7 0 -1.697569 2.778170 -0.406015 8 7 0 -3.383289 3.866231 0.633408 9 7 0 8.640542 1.014834 -1.685322 10 6 0 -1.585732 -0.216175 -0.121298 11 6 0 -0.903547 -1.572227 0.296111 12 6 0 -1.467560 0.816881 1.036346 13 6 0 -3.065879 -0.479234 -0.467585 14 6 0 -0.838659 -2.558002 -0.885417 15 6 0 0.473247 -1.395171 0.897368 16 6 0 -3.977595 -1.018088 0.445008 17 6 0 -3.565597 -0.194613 -1.745141 18 6 0 2.661618 -0.986350 1.073272 19 6 0 -5.310781 -1.265863 0.151257 20 6 0 -4.896732 -0.424782 -2.091237 21 6 0 -3.102343 2.753159 1.300269 22 6 0 2.431582 -1.361052 2.375524 23 6 0 -5.748254 -0.957081 -1.131451 24 6 0 3.952439 -0.566545 0.497405 25 6 0 -2.503284 3.832398 -0.402139 26 6 0 5.145408 -0.620173 1.241565 27 6 0 4.005228 -0.097178 -0.828331 28 6 0 6.350889 -0.215248 0.686906 29 6 0 5.205918 0.309478 -1.394065 30 6 0 6.390058 0.254268 -0.638858 31 6 0 7.631578 0.672858 -1.215273 32 1 0 -1.540575 -2.002275 1.073527 33 1 0 -0.409151 1.005491 1.225917 34 1 0 -1.935527 0.448585 1.947747 35 1 0 -0.188635 -2.168857 -1.669773 36 1 0 -1.834099 -2.726720 -1.303141 37 1 0 -0.441825 -3.518748 -0.547024 38 1 0 -1.090845 1.233890 -1.323697 39 1 0 -2.880335 0.214932 -2.477114 40 1 0 -5.977525 -1.683943 0.895366 41 1 0 -5.272232 -0.198976 -3.082722 42 1 0 -3.582104 2.400879 2.202422 43 1 0 3.127953 -1.416410 3.199194 44 1 0 -2.445630 4.595659 -1.165927 45 1 0 5.138301 -0.986654 2.262212 46 1 0 3.089523 -0.055175 -1.405030 47 1 0 7.263454 -0.262252 1.270920 48 1 0 5.233780 0.671102 -2.416322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437404 0.000000 3 F 8.813807 4.697061 0.000000 4 O 4.668456 4.288820 6.319562 0.000000 5 N 5.164704 3.850504 6.302216 2.919092 0.000000 6 N 2.575336 5.303712 8.748877 3.146470 4.803614 7 N 5.980551 4.979804 6.732764 2.758577 1.363209 8 N 7.268144 5.311977 6.573917 4.756289 2.196497 9 N 9.383194 12.871899 15.835061 9.573277 11.051943 10 C 3.918936 2.905736 5.694843 1.414912 2.496976 11 C 2.854944 3.008753 6.389250 2.413158 3.869435 12 C 3.757431 3.069629 6.419630 2.420104 1.457068 13 C 5.077641 2.381285 4.152206 2.429988 2.979458 14 C 3.920897 3.944057 6.374649 2.860685 5.065800 15 C 1.768399 4.106791 7.871620 3.048577 4.332561 16 C 5.267367 1.362408 3.601701 3.750692 3.637792 17 C 6.336522 3.629390 3.624661 2.756993 3.650421 18 C 2.553079 6.256680 10.024061 4.433426 5.677629 19 C 6.574635 2.343500 2.353885 4.884520 4.675180 20 C 7.478262 4.124179 2.363687 4.149161 4.681721 21 C 6.090623 4.132104 6.209374 4.185074 1.347608 22 C 1.724715 6.023369 10.213560 5.187835 5.934179 23 C 7.554541 3.602547 1.347897 5.009958 5.092470 24 C 3.998611 7.640743 11.178861 5.222020 6.609495 25 C 7.145518 5.676554 6.844820 3.992666 2.103342 26 C 4.722543 8.740546 12.489829 6.596132 7.751581 27 C 5.000805 8.066300 11.114851 4.932431 6.659347 28 C 6.100095 10.019138 13.593198 7.516742 8.756760 29 C 6.319859 9.434625 12.335984 6.102193 7.802665 30 C 6.793996 10.338158 13.530077 7.310451 8.785842 31 C 8.221154 11.732197 14.789640 8.535329 10.016175 32 H 2.780054 2.211756 6.102426 3.321068 4.143349 33 H 3.309694 3.948457 7.476194 2.628037 2.073345 34 H 3.555847 2.420714 6.342693 3.369566 2.066329 35 H 4.395808 4.835189 6.923930 2.581074 5.230521 36 H 4.790663 3.730573 5.429665 3.149058 5.219105 37 H 3.802224 4.416563 7.054474 3.888650 5.975696 38 H 5.277966 4.670061 6.422892 0.977958 2.414267 39 H 6.559816 4.506380 4.508158 2.333904 3.767753 40 H 6.960214 2.577747 2.617477 5.856700 5.413270 41 H 8.441858 5.207907 2.603611 4.768841 5.439913 42 H 6.037326 3.769213 6.174524 4.864544 2.136441 43 H 2.457431 6.848237 11.179724 6.234628 6.770107 44 H 8.061122 6.679317 7.390034 4.588171 3.145305 45 H 4.449978 8.717168 12.730577 7.095699 8.015803 46 H 4.934714 7.444135 10.191501 4.000933 5.993283 47 H 6.796443 10.878757 14.587256 8.556460 9.668531 48 H 7.143709 9.909232 12.450434 6.250213 8.090592 6 7 8 9 10 6 N 0.000000 7 N 5.034663 0.000000 8 N 6.946269 2.259631 0.000000 9 N 7.637242 10.565157 12.572968 0.000000 10 C 3.250240 3.009929 4.524029 10.418169 0.000000 11 C 2.506313 4.477656 5.986628 10.085069 1.574320 12 C 3.608771 2.445396 3.623661 10.469976 1.556056 13 C 4.694734 3.533658 4.493997 11.864039 1.542708 14 C 3.056285 5.426074 7.074797 10.161706 2.574131 15 C 1.299081 4.881395 6.528775 8.898490 2.582074 16 C 5.521382 4.509360 4.923948 12.957178 2.585493 17 C 5.547318 3.757688 4.709691 12.266058 2.560702 18 C 1.385494 5.946631 7.764144 6.882014 4.478857 19 C 6.856757 5.451610 5.503280 14.255316 3.879706 20 C 6.878945 4.830477 5.303489 13.619657 3.858354 21 C 6.072046 2.210298 1.327616 12.240543 3.624625 22 C 2.321145 6.474566 8.010755 7.790153 4.866588 23 C 7.420743 5.557554 5.654391 14.533847 4.346946 24 C 2.465333 6.627660 8.572101 5.407714 5.583627 25 C 6.350405 1.326872 1.359379 11.565903 4.160735 26 C 3.757308 7.815983 9.655897 4.843127 6.879597 27 C 2.847358 6.400615 8.510904 4.843258 5.636744 28 C 4.895585 8.656367 10.555357 3.518960 7.977665 29 C 4.234807 7.397893 9.515021 3.518381 6.929845 30 C 5.093627 8.475495 10.496822 2.595809 8.006399 31 C 6.491291 9.597928 11.616478 1.164432 9.324483 32 H 3.335168 5.006630 6.166739 10.971296 2.149372 33 H 2.972222 2.732327 4.168981 9.506438 2.166057 34 H 4.133706 3.320209 3.937488 11.197012 2.201185 35 H 2.834656 5.324194 7.206439 9.385655 2.857030 36 H 4.092389 5.579183 7.043949 11.129393 2.785906 37 H 3.290854 6.422456 8.036389 10.214621 3.520902 38 H 3.808852 1.896063 4.001847 9.740568 1.947656 39 H 5.343940 3.501225 4.822894 11.575724 2.722447 40 H 7.574273 6.318390 6.132138 15.087453 4.740864 41 H 7.632789 5.367157 5.822684 14.035361 4.728700 42 H 6.458552 3.240025 2.156059 12.900727 4.029162 43 H 3.364285 7.340143 8.768457 7.756164 5.889403 44 H 7.031875 2.107209 2.156126 11.661702 4.998442 45 H 4.117560 8.247573 9.940876 5.643994 7.175471 46 H 2.469615 5.651736 7.837726 5.660150 4.850969 47 H 5.860511 9.610214 11.436955 3.502383 8.958152 48 H 4.863766 7.518289 9.683160 3.501221 7.249837 11 12 13 14 15 11 C 0.000000 12 C 2.563961 0.000000 13 C 2.540382 2.548793 0.000000 14 C 1.540121 3.934276 3.075121 0.000000 15 C 1.512753 2.946051 3.902236 2.500319 0.000000 16 C 3.127141 3.164975 1.398005 3.740894 4.489634 17 C 3.626436 3.627885 1.401027 3.709572 4.973575 18 C 3.695624 4.505898 5.952784 4.307957 2.233170 19 C 4.420243 4.459995 2.457913 4.769087 5.833385 20 C 4.791825 4.804448 2.447700 4.740526 6.221743 21 C 4.954997 2.547812 3.684427 6.173324 5.491431 22 C 3.935942 4.662628 6.251636 4.770839 2.453810 23 C 5.087978 5.115724 2.804317 5.169875 6.558590 24 C 4.963116 5.619672 7.084886 5.369611 3.598801 25 C 5.679497 3.497900 4.348674 6.621311 6.154342 26 C 6.195978 6.770419 8.388461 6.639901 4.748492 27 C 5.247496 5.853540 7.090603 5.433429 4.139772 28 C 7.390599 7.894019 9.490945 7.723360 5.998598 29 C 6.612343 7.120369 8.360804 6.709551 5.527628 30 C 7.576737 8.053882 9.485890 7.760413 6.331611 31 C 8.953941 9.374692 10.785265 9.071504 7.744786 32 H 1.093216 2.820347 2.649761 2.153829 2.110708 33 H 2.784528 1.091668 3.482895 4.164216 2.578711 34 H 2.806522 1.088709 2.823540 4.274284 3.210128 35 H 2.175263 4.227690 3.546634 1.090495 2.761683 36 H 2.180914 4.262001 2.695668 1.092639 3.455301 37 H 2.170946 4.728305 4.016293 1.093169 2.726391 38 H 3.245482 2.426028 2.751086 3.825459 3.780407 39 H 3.846089 3.834407 2.134127 3.793561 5.022556 40 H 5.110463 5.158854 3.433168 5.508458 6.457232 41 H 5.691023 5.698616 3.432999 5.481763 7.091018 42 H 5.156962 2.887920 3.961121 6.453816 5.706052 43 H 4.970429 5.548355 7.258590 5.807004 3.513733 44 H 6.523679 4.481717 5.160128 7.337296 6.976178 45 H 6.380626 6.956500 8.661284 6.935471 4.877747 46 H 4.597819 5.242881 6.240801 4.686657 3.733835 47 H 8.328637 8.800577 10.476860 8.692784 6.894197 48 H 7.075069 7.539902 8.602626 7.045942 6.157329 16 17 18 19 20 16 C 0.000000 17 C 2.375838 0.000000 18 C 6.668949 6.881025 0.000000 19 C 1.387468 2.790980 8.030404 0.000000 20 C 2.762130 1.394518 8.213290 2.430563 0.000000 21 C 3.964825 4.263623 6.874497 4.727575 4.982113 22 C 6.702393 7.369302 1.374474 8.056092 8.633235 23 C 2.371535 2.392064 8.694114 1.389989 1.389109 24 C 7.943052 7.854184 1.474475 9.296027 9.221116 25 C 5.139889 4.375954 7.216189 5.846413 5.167710 26 C 9.166352 9.218629 2.516271 10.532691 10.582547 27 C 8.136026 7.626757 2.492390 9.439991 8.997063 28 C 10.362463 10.210385 3.788745 11.721145 11.587534 29 C 9.459468 8.792999 3.773644 10.745728 10.153261 30 C 10.501519 10.026985 4.286233 11.825596 11.400094 31 C 11.848575 11.243220 5.717597 13.157914 12.606771 32 H 2.702356 3.913214 4.323255 3.950612 4.875244 33 H 4.175941 4.497842 3.663381 5.508168 5.760865 34 H 2.929061 4.087573 4.894639 4.190352 5.083788 35 H 4.489185 3.912441 4.128749 5.510710 5.038413 36 H 3.251157 3.099196 5.374728 4.041867 3.911487 37 H 4.442870 4.716281 4.320852 5.410159 5.639452 38 H 4.066085 2.888361 4.975532 5.121729 4.221976 39 H 3.356057 1.083095 6.690408 3.874037 2.150347 40 H 2.155436 3.873987 8.669087 1.083068 3.416636 41 H 3.846025 2.168351 8.991009 3.405636 1.083988 42 H 3.864486 4.724416 7.192522 4.543193 5.305480 43 H 7.631056 8.410877 2.218550 8.973562 9.662689 44 H 6.037895 4.953435 7.890299 6.655938 5.662943 45 H 9.295310 9.614783 2.747278 10.663837 10.953087 46 H 7.368446 6.665263 2.681822 8.628609 8.024198 47 H 11.296663 11.241421 4.662646 12.663817 12.617473 48 H 9.792344 8.867298 4.641167 11.024158 10.194798 21 22 23 24 25 21 C 0.000000 22 C 6.979057 0.000000 23 C 5.165268 8.909085 0.000000 24 C 7.838047 2.543930 9.844244 0.000000 25 C 2.102812 7.683765 5.831024 7.863602 0.000000 26 C 8.911128 3.033087 11.154218 1.407062 9.001646 27 C 7.948139 3.786611 9.796006 1.407362 7.614718 28 C 9.927298 4.418740 12.257487 2.431436 9.796215 29 C 9.069631 4.969649 11.030278 2.432342 8.533855 30 C 10.005516 5.231185 12.208548 2.811906 9.589087 31 C 11.219299 6.638567 13.479008 4.243283 10.647034 32 H 5.010458 4.228995 4.864044 5.706701 6.094900 33 H 3.211410 3.871936 6.157507 4.693133 3.876514 34 H 2.663034 4.746517 5.098456 6.148343 4.158666 35 H 6.444927 4.886974 5.715554 4.940907 6.555880 36 H 6.198004 5.796004 4.299036 6.433688 6.654445 37 H 7.058871 4.631782 5.921308 5.395914 7.636095 38 H 3.638612 5.729351 5.150609 5.656209 3.097822 39 H 4.556370 7.365343 3.377779 7.493014 4.187332 40 H 5.302687 8.544484 2.165382 10.000556 6.647095 41 H 5.712629 9.512709 2.146807 9.901867 5.577148 42 H 1.080811 7.095527 5.204115 8.275387 3.161777 43 H 7.733551 1.080014 9.886988 2.949867 8.498848 44 H 3.147730 8.474165 6.460762 8.387509 1.081325 45 H 9.100536 2.734839 11.403285 2.167327 9.418910 46 H 7.317416 4.053491 8.887890 2.150670 6.884657 47 H 10.795523 5.076859 13.249858 3.413757 10.721682 48 H 9.361568 5.911324 11.176178 3.415174 8.597260 26 27 28 29 30 26 C 0.000000 27 C 2.420331 0.000000 28 C 1.387370 2.794997 0.000000 29 C 2.795435 1.388194 2.432434 0.000000 30 C 2.418634 2.418022 1.406993 1.405552 0.000000 31 C 3.726798 3.727345 2.459102 2.459236 1.431378 32 H 6.829408 6.164607 8.100503 7.546415 8.421354 33 H 5.787586 4.992250 6.890492 6.235202 7.090203 34 H 7.195872 6.580048 8.408037 7.885892 8.720302 35 H 6.271071 4.752722 7.220519 5.943010 7.086151 36 H 7.721825 6.421656 8.789869 7.667373 8.772931 37 H 6.543543 5.618056 7.653539 6.875303 7.805044 38 H 6.993495 5.290283 7.843592 6.364646 7.575790 39 H 8.884735 7.087091 9.767884 8.159008 9.450975 40 H 11.179047 10.253989 12.417338 11.588123 12.612201 41 H 11.287342 9.547979 12.219137 10.625522 11.924216 42 H 9.285444 8.543615 10.382931 9.723066 10.588902 43 H 2.921717 4.327926 4.259307 5.328664 5.306896 44 H 9.519704 7.984375 10.195908 8.773230 9.858745 45 H 1.084472 3.409762 2.132375 3.879806 3.394553 46 H 3.398581 1.082987 3.877928 2.147608 3.402398 47 H 2.148276 3.879451 1.084462 3.415037 2.162606 48 H 3.880121 2.149724 3.415198 1.084693 2.161044 31 32 33 34 35 31 C 0.000000 32 H 9.824629 0.000000 33 H 8.409720 3.217142 0.000000 34 H 10.078914 2.631913 1.777922 0.000000 35 H 8.332926 3.062872 4.302341 4.794694 0.000000 36 H 10.058026 2.501904 4.728214 4.545451 1.775720 37 H 9.121182 2.476515 4.859334 4.918817 1.773943 38 H 8.741121 4.052370 2.649039 3.468795 3.537293 39 H 10.597276 4.395226 4.521523 4.530635 3.685037 40 H 13.972007 4.451921 6.192665 4.689661 6.350301 41 H 13.067356 5.869545 6.607925 6.071125 5.632035 42 H 11.849615 4.982972 3.601152 2.566618 6.884186 43 H 6.643433 5.163028 4.719167 5.539238 5.939089 44 H 10.813923 7.026166 4.770479 5.210892 7.148886 45 H 4.589479 6.859435 5.984712 7.224808 6.725650 46 H 4.603945 5.601094 4.504177 6.061849 3.909484 47 H 2.681624 8.976501 7.776765 9.251196 8.235075 48 H 2.681783 8.075759 6.724611 8.396045 6.166465 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.029799 4.859220 0.000000 39 H 3.335586 4.859212 2.360279 0.000000 40 H 4.805080 6.007576 6.108815 4.957009 0.000000 41 H 4.623544 6.386195 4.757233 2.501850 4.304387 42 H 6.452655 7.243120 4.472332 5.212380 4.912454 43 H 6.827144 5.585454 6.728960 8.425039 9.396218 44 H 7.349151 8.381042 3.627922 4.593359 7.493771 45 H 8.022091 6.741003 7.522754 9.391674 11.221233 46 H 5.602641 5.020252 4.375361 6.071369 9.495054 47 H 9.770612 8.560433 8.874953 10.824597 13.322378 48 H 7.920813 7.298055 6.442937 8.127154 11.925052 41 42 43 44 45 41 H 0.000000 42 H 6.127686 0.000000 43 H 10.559722 7.783965 0.000000 44 H 5.886622 4.177848 9.287846 0.000000 45 H 11.728937 9.355449 2.259231 10.021495 0.000000 46 H 8.529612 7.972234 4.801387 7.233625 4.302768 47 H 13.270329 11.206520 4.706664 11.126717 2.454321 48 H 10.563021 10.101719 6.350295 8.714296 4.964470 46 47 48 46 H 0.000000 47 H 4.962388 0.000000 48 H 2.479522 4.311205 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2651024 0.0625373 0.0589473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3074.0602596166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.89D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= 0.012431 -0.014987 -0.011952 Rot= 0.999999 0.000882 0.000223 -0.000932 Ang= 0.15 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1641 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 1630 728. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -1795.44324582 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000116172 0.000068302 -0.000405541 2 9 -0.001012319 0.001594681 0.000102702 3 9 -0.000866100 -0.000174146 -0.000220012 4 8 0.000554838 -0.002762344 -0.000104692 5 7 -0.000777691 0.000596234 0.000334388 6 7 0.000894386 0.000547572 -0.000544720 7 7 -0.000386274 0.000389870 -0.000526646 8 7 -0.000828594 0.001628684 0.000050843 9 7 0.000190213 0.000014350 -0.000022823 10 6 -0.000115545 -0.001290324 -0.000343465 11 6 0.000064838 0.000427290 0.000414972 12 6 0.000805971 -0.000760859 -0.000736992 13 6 -0.000054139 0.000065460 -0.000284567 14 6 0.000169049 0.000465983 0.000143326 15 6 -0.000471713 -0.000151729 0.000473664 16 6 0.000170053 -0.000106534 0.000876509 17 6 0.000255329 0.000573184 0.000813254 18 6 -0.000152288 -0.000218378 -0.000482582 19 6 -0.000458064 -0.000038825 -0.000253138 20 6 -0.000590519 0.000037265 -0.000152483 21 6 0.000762123 -0.000334771 -0.001293994 22 6 -0.000281484 -0.000025234 0.000288401 23 6 0.001380086 0.000290020 0.000409405 24 6 -0.000398817 0.000044249 -0.000254551 25 6 -0.000614778 -0.000957584 0.001846672 26 6 -0.000046337 -0.000014659 0.000049577 27 6 -0.000109927 -0.000326852 0.000781280 28 6 0.000196144 0.000114088 -0.000239475 29 6 0.000243415 0.000144742 -0.000266896 30 6 0.000069777 -0.000095715 0.000300479 31 6 -0.000199915 0.000041503 -0.000101890 32 1 0.001086908 0.000027214 -0.000790467 33 1 0.000013976 -0.000024009 0.000458638 34 1 -0.000648808 -0.000376611 0.000401283 35 1 0.000076365 -0.000069238 -0.000362624 36 1 0.000101244 -0.000030155 -0.000045259 37 1 0.000090326 -0.000014568 -0.000047910 38 1 0.001271912 0.001304056 0.000239322 39 1 -0.000374350 -0.000580421 -0.000441255 40 1 0.000063600 -0.000039793 -0.000015260 41 1 0.000118419 0.000008390 0.000045626 42 1 -0.000002084 0.000110988 -0.000114762 43 1 -0.000158733 0.000023022 0.000030518 44 1 -0.000051323 -0.000142820 0.000129960 45 1 0.000045664 0.000034479 -0.000092680 46 1 -0.000066419 0.000032798 -0.000123073 47 1 -0.000056837 -0.000002991 -0.000033699 48 1 -0.000017749 -0.000045863 0.000110632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002762344 RMS 0.000555414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003178906 RMS 0.000699290 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= 3.25D-04 DEPred=-4.17D-04 R=-7.79D-01 Trust test=-7.79D-01 RLast= 3.48D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00230 0.00242 0.00613 0.00701 Eigenvalues --- 0.00947 0.01105 0.01143 0.01327 0.01567 Eigenvalues --- 0.01575 0.01644 0.01655 0.01668 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02113 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02175 0.02189 0.02196 Eigenvalues --- 0.02226 0.02227 0.02239 0.02303 0.02417 Eigenvalues --- 0.02438 0.02469 0.02507 0.03564 0.04611 Eigenvalues --- 0.04808 0.04981 0.05409 0.05506 0.05601 Eigenvalues --- 0.05732 0.06357 0.06890 0.09285 0.12685 Eigenvalues --- 0.14679 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 0.16015 0.16961 Eigenvalues --- 0.17017 0.18299 0.18586 0.21329 0.22050 Eigenvalues --- 0.22351 0.22704 0.23279 0.23566 0.23689 Eigenvalues --- 0.23915 0.24027 0.24541 0.24646 0.24987 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25740 0.26671 0.27226 0.28186 Eigenvalues --- 0.28410 0.28549 0.31167 0.31990 0.34293 Eigenvalues --- 0.34419 0.34490 0.34578 0.34772 0.34933 Eigenvalues --- 0.35237 0.35361 0.35428 0.35439 0.35533 Eigenvalues --- 0.35549 0.35601 0.35641 0.35866 0.35881 Eigenvalues --- 0.36018 0.37498 0.40383 0.41085 0.41845 Eigenvalues --- 0.42184 0.42526 0.42978 0.44525 0.44737 Eigenvalues --- 0.46042 0.46107 0.46453 0.46686 0.46716 Eigenvalues --- 0.47091 0.47555 0.47618 0.48106 0.50214 Eigenvalues --- 0.51686 0.51872 0.53624 0.54716 0.56606 Eigenvalues --- 0.59888 0.64644 1.25097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.28766602D-03. DidBck=T Rises=T En-DIIS coefs: 0.42812 0.57188 Iteration 1 RMS(Cart)= 0.07685834 RMS(Int)= 0.00191679 Iteration 2 RMS(Cart)= 0.00335516 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34179 -0.00046 0.00188 -0.00414 -0.00225 3.33953 R2 3.25924 -0.00036 0.00199 -0.00420 -0.00221 3.25703 R3 2.57458 -0.00059 0.00172 -0.00368 -0.00196 2.57262 R4 2.54716 0.00091 -0.00256 0.00546 0.00290 2.55006 R5 2.67380 0.00028 -0.00343 0.00680 0.00337 2.67716 R6 1.84807 0.00100 -0.00004 0.00074 0.00069 1.84877 R7 2.57609 -0.00033 -0.00163 0.00294 0.00131 2.57740 R8 2.75346 0.00186 -0.00084 0.00329 0.00245 2.75590 R9 2.54661 0.00007 0.00234 -0.00443 -0.00209 2.54452 R10 2.45491 0.00078 -0.00218 0.00459 0.00241 2.45731 R11 2.61820 -0.00032 -0.00190 0.00343 0.00153 2.61973 R12 2.50742 0.00044 0.00090 -0.00147 -0.00058 2.50685 R13 2.50883 -0.00001 -0.00349 0.00668 0.00319 2.51202 R14 2.56885 -0.00083 -0.00163 0.00257 0.00095 2.56980 R15 2.20046 0.00018 -0.00075 0.00149 0.00074 2.20120 R16 2.97503 -0.00056 -0.00147 0.00209 0.00062 2.97565 R17 2.94052 0.00035 -0.00082 0.00200 0.00118 2.94170 R18 2.91530 0.00084 -0.00020 0.00138 0.00118 2.91648 R19 2.91041 0.00003 -0.00055 0.00109 0.00054 2.91094 R20 2.85869 -0.00037 -0.00136 0.00220 0.00085 2.85953 R21 2.06588 -0.00121 0.00104 -0.00318 -0.00214 2.06374 R22 2.06295 0.00009 0.00040 -0.00068 -0.00028 2.06267 R23 2.05736 0.00074 0.00088 -0.00096 -0.00009 2.05728 R24 2.64185 0.00087 -0.00047 0.00157 0.00110 2.64295 R25 2.64756 0.00006 -0.00068 0.00138 0.00070 2.64825 R26 2.06074 0.00028 -0.00018 0.00061 0.00043 2.06117 R27 2.06479 -0.00007 0.00018 -0.00041 -0.00023 2.06456 R28 2.06579 0.00003 0.00030 -0.00055 -0.00025 2.06554 R29 2.62193 0.00020 -0.00000 0.00016 0.00016 2.62209 R30 2.63526 0.00017 -0.00021 0.00051 0.00030 2.63556 R31 2.04675 -0.00016 0.00020 -0.00053 -0.00033 2.04642 R32 2.59738 0.00033 0.00027 -0.00031 -0.00004 2.59734 R33 2.78635 -0.00020 -0.00021 0.00020 -0.00000 2.78635 R34 2.62670 -0.00041 0.00009 -0.00048 -0.00040 2.62630 R35 2.04670 -0.00003 -0.00014 0.00023 0.00009 2.04680 R36 2.62504 -0.00039 -0.00001 -0.00028 -0.00030 2.62474 R37 2.04844 -0.00008 -0.00015 0.00021 0.00006 2.04850 R38 2.04244 -0.00013 0.00022 -0.00056 -0.00033 2.04210 R39 2.04093 -0.00008 -0.00023 0.00037 0.00014 2.04107 R40 2.65896 0.00014 -0.00130 0.00260 0.00130 2.66026 R41 2.65953 -0.00050 -0.00169 0.00285 0.00116 2.66069 R42 2.04341 -0.00019 -0.00039 0.00056 0.00017 2.04358 R43 2.62175 0.00022 0.00041 -0.00062 -0.00021 2.62154 R44 2.04936 -0.00010 0.00067 -0.00138 -0.00071 2.04865 R45 2.62331 0.00029 0.00065 -0.00105 -0.00040 2.62291 R46 2.04655 0.00012 0.00068 -0.00118 -0.00051 2.04604 R47 2.65883 -0.00023 -0.00135 0.00242 0.00107 2.65990 R48 2.04934 -0.00006 0.00019 -0.00042 -0.00023 2.04910 R49 2.65611 -0.00004 -0.00088 0.00167 0.00078 2.65689 R50 2.04977 -0.00012 0.00005 -0.00022 -0.00017 2.04961 R51 2.70491 0.00006 0.00156 -0.00295 -0.00139 2.70352 A1 1.55757 -0.00001 -0.00192 0.00362 0.00170 1.55927 A2 1.87729 0.00113 0.00175 -0.00096 0.00079 1.87808 A3 2.09797 0.00253 0.00056 0.00233 0.00289 2.10086 A4 1.90669 -0.00072 -0.00099 0.00091 -0.00008 1.90661 A5 2.27826 -0.00181 0.00035 -0.00313 -0.00277 2.27548 A6 1.96418 -0.00042 0.00091 -0.00222 -0.00131 1.96287 A7 1.79523 -0.00046 -0.00286 0.00484 0.00198 1.79721 A8 1.79752 -0.00153 -0.00384 0.00505 0.00121 1.79873 A9 1.87699 -0.00301 -0.00384 0.00027 -0.00357 1.87341 A10 1.90241 0.00225 0.00096 0.00268 0.00364 1.90606 A11 1.92714 0.00093 0.00271 -0.00161 0.00111 1.92824 A12 1.91951 0.00027 -0.00004 -0.00062 -0.00066 1.91885 A13 1.90539 0.00276 0.00094 0.00373 0.00466 1.91005 A14 1.93164 -0.00318 -0.00081 -0.00432 -0.00513 1.92651 A15 1.94569 -0.00019 -0.00259 0.00398 0.00141 1.94710 A16 1.98116 -0.00023 -0.00327 0.00481 0.00156 1.98272 A17 1.84927 0.00047 0.00211 -0.00112 0.00098 1.85025 A18 1.91929 0.00002 -0.00154 0.00169 0.00017 1.91946 A19 1.89475 0.00002 0.00448 -0.00764 -0.00316 1.89159 A20 1.86893 -0.00007 0.00149 -0.00281 -0.00133 1.86760 A21 1.95283 0.00247 0.00116 0.00181 0.00295 1.95579 A22 1.88526 0.00017 0.00369 -0.00189 0.00178 1.88704 A23 1.87866 -0.00166 -0.00214 -0.00263 -0.00477 1.87389 A24 1.89391 -0.00024 -0.00184 0.00662 0.00477 1.89868 A25 1.94504 -0.00102 -0.00199 -0.00099 -0.00297 1.94207 A26 1.90690 0.00030 0.00134 -0.00317 -0.00182 1.90509 A27 2.14707 0.00031 0.00107 -0.00164 -0.00060 2.14647 A28 2.10861 0.00018 -0.00098 0.00212 0.00111 2.10972 A29 2.02745 -0.00048 -0.00009 -0.00036 -0.00046 2.02699 A30 1.92677 0.00032 -0.00388 0.00808 0.00420 1.93097 A31 1.93237 0.00006 0.00025 -0.00035 -0.00010 1.93227 A32 1.91808 -0.00001 0.00105 -0.00205 -0.00099 1.91709 A33 1.89988 -0.00020 0.00078 -0.00191 -0.00113 1.89875 A34 1.89641 -0.00015 0.00086 -0.00198 -0.00112 1.89529 A35 1.88952 -0.00003 0.00102 -0.00201 -0.00099 1.88853 A36 1.97749 0.00024 0.00086 -0.00129 -0.00042 1.97707 A37 2.10737 -0.00036 0.00061 -0.00169 -0.00107 2.10630 A38 2.19766 0.00012 -0.00131 0.00263 0.00133 2.19898 A39 2.08090 0.00059 0.00003 0.00073 0.00074 2.08164 A40 2.04038 -0.00058 -0.00007 -0.00066 -0.00074 2.03964 A41 2.16189 -0.00001 0.00006 -0.00004 0.00002 2.16191 A42 2.13323 0.00025 -0.00027 0.00090 0.00064 2.13387 A43 2.05715 0.00044 -0.00236 0.00550 0.00314 2.06029 A44 2.09280 -0.00070 0.00261 -0.00640 -0.00379 2.08901 A45 1.99826 0.00011 -0.00055 0.00117 0.00063 1.99889 A46 2.07789 -0.00022 -0.00305 0.00555 0.00250 2.08039 A47 2.20703 0.00011 0.00359 -0.00672 -0.00313 2.20390 A48 2.04668 0.00007 0.00069 -0.00124 -0.00055 2.04613 A49 2.11180 -0.00007 0.00043 -0.00095 -0.00051 2.11129 A50 2.12470 0.00001 -0.00112 0.00219 0.00107 2.12577 A51 2.06793 0.00001 0.00116 -0.00231 -0.00115 2.06678 A52 2.12150 -0.00011 0.00066 -0.00143 -0.00077 2.12073 A53 2.09376 0.00010 -0.00182 0.00374 0.00192 2.09568 A54 1.92646 0.00139 0.00313 -0.00398 -0.00085 1.92561 A55 2.14415 -0.00060 -0.00058 0.00030 -0.00028 2.14387 A56 2.21255 -0.00079 -0.00255 0.00367 0.00112 2.21367 A57 1.92724 0.00008 0.00070 -0.00130 -0.00060 1.92664 A58 2.10533 -0.00017 0.00031 -0.00089 -0.00058 2.10475 A59 2.25059 0.00009 -0.00101 0.00218 0.00118 2.25177 A60 2.06940 -0.00008 0.00046 -0.00093 -0.00047 2.06893 A61 2.08461 -0.00008 0.00109 -0.00215 -0.00106 2.08355 A62 2.12917 0.00016 -0.00155 0.00308 0.00153 2.13070 A63 2.12331 0.00032 0.00289 -0.00510 -0.00221 2.12111 A64 2.08943 -0.00016 -0.00263 0.00482 0.00219 2.09162 A65 2.07044 -0.00015 -0.00026 0.00028 0.00002 2.07045 A66 1.99884 0.00133 0.00457 -0.00683 -0.00227 1.99658 A67 2.12513 -0.00064 -0.00164 0.00224 0.00060 2.12573 A68 2.15919 -0.00069 -0.00292 0.00459 0.00167 2.16086 A69 2.11078 0.00008 0.00029 -0.00045 -0.00015 2.11063 A70 2.10026 0.00001 -0.00095 0.00185 0.00090 2.10117 A71 2.07212 -0.00008 0.00065 -0.00140 -0.00075 2.07138 A72 2.11068 0.00014 -0.00104 0.00218 0.00114 2.11182 A73 2.07469 0.00000 -0.00238 0.00462 0.00224 2.07693 A74 2.09781 -0.00014 0.00342 -0.00680 -0.00338 2.09443 A75 2.09243 0.00001 0.00126 -0.00239 -0.00113 2.09130 A76 2.09812 -0.00001 0.00158 -0.00304 -0.00146 2.09665 A77 2.09264 0.00000 -0.00284 0.00543 0.00259 2.09523 A78 2.09232 0.00002 0.00247 -0.00471 -0.00224 2.09008 A79 2.09897 -0.00003 0.00028 -0.00057 -0.00029 2.09868 A80 2.09189 0.00001 -0.00275 0.00528 0.00253 2.09443 A81 2.08971 -0.00009 -0.00273 0.00510 0.00237 2.09208 A82 2.09576 0.00013 0.00080 -0.00136 -0.00056 2.09520 A83 2.09771 -0.00004 0.00192 -0.00374 -0.00181 2.09590 A84 3.14311 -0.00015 -0.00163 0.00008 -0.00155 3.14156 A85 3.14037 0.00005 0.00046 0.00008 0.00054 3.14091 D1 0.00611 0.00002 -0.00001 0.00042 0.00041 0.00652 D2 3.11071 0.00001 0.00527 -0.00914 -0.00388 3.10683 D3 -0.00203 -0.00007 -0.00131 0.00113 -0.00019 -0.00222 D4 3.13349 -0.00003 -0.00022 -0.00014 -0.00037 3.13312 D5 -2.80099 0.00156 0.01733 -0.01254 0.00478 -2.79620 D6 -0.72055 0.00141 0.01562 -0.01165 0.00397 -0.71658 D7 1.40485 -0.00048 0.01697 -0.01630 0.00067 1.40553 D8 3.11440 0.00010 0.00032 0.00119 0.00152 3.11593 D9 -0.00465 0.00017 0.00329 -0.00360 -0.00030 -0.00496 D10 -1.00361 -0.00063 -0.00039 -0.00292 -0.00332 -1.00693 D11 1.07987 0.00066 0.00042 0.00511 0.00552 1.08539 D12 3.13696 0.00022 0.00281 -0.00104 0.00177 3.13873 D13 2.10999 -0.00068 -0.00411 0.00312 -0.00099 2.10900 D14 -2.08972 0.00061 -0.00330 0.01115 0.00785 -2.08187 D15 -0.03263 0.00016 -0.00090 0.00500 0.00410 -0.02853 D16 -0.00021 -0.00021 -0.00331 0.00304 -0.00027 -0.00048 D17 -3.13588 -0.00003 -0.00358 0.00595 0.00238 -3.13351 D18 -3.11617 -0.00021 0.00006 -0.00252 -0.00244 -3.11861 D19 0.03134 -0.00003 -0.00020 0.00040 0.00020 0.03154 D20 -0.00839 0.00005 0.00133 -0.00183 -0.00051 -0.00890 D21 -3.11073 0.00006 -0.00431 0.00843 0.00412 -3.10661 D22 0.00691 -0.00011 -0.00243 0.00280 0.00037 0.00729 D23 -3.13226 -0.00005 -0.00077 0.00082 0.00005 -3.13220 D24 0.00818 -0.00007 -0.00230 0.00307 0.00077 0.00896 D25 -3.13964 -0.00003 -0.00175 0.00286 0.00111 -3.13853 D26 0.00486 0.00015 0.00175 -0.00105 0.00070 0.00555 D27 3.14024 -0.00004 0.00204 -0.00413 -0.00209 3.13816 D28 -0.00836 -0.00005 0.00042 -0.00134 -0.00093 -0.00929 D29 3.13960 -0.00009 -0.00015 -0.00111 -0.00127 3.13833 D30 -0.94388 0.00029 0.02893 -0.03676 -0.00783 -0.95171 D31 1.23512 -0.00000 0.02230 -0.02753 -0.00523 1.22989 D32 -3.00203 0.00008 0.02368 -0.02905 -0.00537 -3.00740 D33 -3.01335 -0.00079 0.03004 -0.03979 -0.00974 -3.02310 D34 -0.83434 -0.00109 0.02341 -0.03056 -0.00715 -0.84150 D35 1.21169 -0.00101 0.02479 -0.03208 -0.00729 1.20440 D36 1.14734 0.00120 0.03047 -0.03644 -0.00596 1.14138 D37 -2.95684 0.00091 0.02384 -0.02720 -0.00337 -2.96021 D38 -0.91080 0.00099 0.02522 -0.02872 -0.00351 -0.91431 D39 1.09722 0.00245 0.03801 0.01130 0.04932 1.14654 D40 -0.98115 0.00090 0.03393 0.00826 0.04219 -0.93896 D41 -3.08155 0.00131 0.03468 0.00849 0.04318 -3.03837 D42 -3.13221 0.00028 0.03390 0.01285 0.04675 -3.08545 D43 1.07261 -0.00127 0.02983 0.00981 0.03963 1.11223 D44 -1.02780 -0.00085 0.03058 0.01004 0.04062 -0.98718 D45 -1.02545 0.00184 0.03452 0.01430 0.04883 -0.97662 D46 -3.10382 0.00030 0.03044 0.01126 0.04170 -3.06212 D47 1.07896 0.00071 0.03120 0.01149 0.04269 1.12166 D48 3.09927 0.00078 0.05918 0.04985 0.10903 -3.07489 D49 -0.03083 0.00015 0.05800 0.03725 0.09525 0.06442 D50 1.03926 0.00223 0.06169 0.04822 0.10990 1.14916 D51 -2.09083 0.00160 0.06051 0.03561 0.09612 -1.99471 D52 -1.07587 0.00212 0.06165 0.04930 0.11096 -0.96491 D53 2.07722 0.00149 0.06047 0.03670 0.09717 2.17439 D54 1.13600 -0.00033 -0.00755 0.00800 0.00044 1.13644 D55 -0.96911 -0.00033 -0.00615 0.00530 -0.00085 -0.96996 D56 -3.05564 -0.00033 -0.00825 0.00933 0.00108 -3.05457 D57 -1.07719 0.00009 -0.00022 -0.00257 -0.00279 -1.07998 D58 3.10089 0.00009 0.00118 -0.00527 -0.00409 3.09681 D59 1.01436 0.00010 -0.00092 -0.00124 -0.00216 1.01220 D60 -3.11662 0.00015 -0.00375 0.00427 0.00053 -3.11610 D61 1.06146 0.00015 -0.00234 0.00158 -0.00077 1.06069 D62 -1.02507 0.00016 -0.00445 0.00561 0.00116 -1.02392 D63 1.96691 0.00024 -0.00068 0.00136 0.00068 1.96759 D64 -1.21664 0.00023 0.00534 -0.00959 -0.00424 -1.22088 D65 -2.12314 -0.00017 -0.00776 0.01165 0.00388 -2.11926 D66 0.97650 -0.00017 -0.00174 0.00070 -0.00104 0.97546 D67 -0.06763 -0.00017 -0.00239 0.00184 -0.00055 -0.06818 D68 3.03201 -0.00017 0.00363 -0.00911 -0.00547 3.02653 D69 -0.00378 0.00073 0.00456 -0.00084 0.00373 -0.00005 D70 -3.13779 -0.00026 0.00025 -0.00709 -0.00683 3.13857 D71 3.12681 0.00134 0.00568 0.01124 0.01691 -3.13946 D72 -0.00720 0.00035 0.00137 0.00499 0.00636 -0.00084 D73 3.13787 0.00019 -0.00059 0.00656 0.00597 -3.13935 D74 -0.00064 0.00060 0.00243 0.00750 0.00995 0.00930 D75 0.00702 -0.00040 -0.00170 -0.00520 -0.00691 0.00011 D76 -3.13149 0.00001 0.00132 -0.00427 -0.00293 -3.13442 D77 -3.13157 -0.00105 -0.00455 -0.00754 -0.01209 3.13953 D78 0.00886 -0.00083 -0.00370 -0.00566 -0.00935 -0.00050 D79 0.00260 -0.00007 -0.00033 -0.00143 -0.00176 0.00084 D80 -3.14016 0.00014 0.00052 0.00046 0.00097 -3.13919 D81 -0.00241 0.00018 0.00101 0.00196 0.00297 0.00056 D82 3.13984 0.00021 0.00090 0.00225 0.00315 -3.14020 D83 3.13604 -0.00023 -0.00210 0.00102 -0.00106 3.13498 D84 -0.00490 -0.00020 -0.00221 0.00132 -0.00088 -0.00578 D85 -0.00213 0.00011 0.00237 -0.00243 -0.00006 -0.00219 D86 -3.13700 0.00007 0.00116 -0.00101 0.00015 -3.13685 D87 3.13684 0.00005 0.00055 -0.00026 0.00029 3.13713 D88 0.00196 0.00001 -0.00067 0.00117 0.00050 0.00246 D89 -3.04699 -0.00004 0.00065 -0.00216 -0.00151 -3.04850 D90 0.09587 -0.00006 0.00063 -0.00245 -0.00182 0.09405 D91 0.09734 0.00002 0.00254 -0.00442 -0.00188 0.09546 D92 -3.04299 0.00000 0.00253 -0.00471 -0.00219 -3.04517 D93 -3.14117 0.00001 -0.00039 0.00094 0.00055 -3.14062 D94 0.00255 -0.00017 -0.00046 -0.00219 -0.00265 -0.00010 D95 0.00160 -0.00021 -0.00125 -0.00096 -0.00221 -0.00060 D96 -3.13787 -0.00038 -0.00131 -0.00409 -0.00541 3.13991 D97 3.14111 -0.00006 0.00006 -0.00123 -0.00117 3.13994 D98 -0.00262 0.00012 0.00013 0.00193 0.00206 -0.00056 D99 -0.00113 -0.00009 0.00017 -0.00152 -0.00135 -0.00248 D100 3.13832 0.00009 0.00024 0.00164 0.00188 3.14020 D101 -3.13607 -0.00002 0.00026 -0.00076 -0.00050 -3.13657 D102 0.01210 -0.00001 0.00108 -0.00217 -0.00109 0.01101 D103 0.00427 0.00000 0.00027 -0.00046 -0.00019 0.00408 D104 -3.13075 0.00001 0.00109 -0.00187 -0.00078 -3.13153 D105 3.13711 0.00002 -0.00047 0.00112 0.00065 3.13776 D106 -0.00228 0.00001 -0.00065 0.00140 0.00075 -0.00153 D107 -0.00325 -0.00000 -0.00048 0.00083 0.00035 -0.00290 D108 3.14054 -0.00001 -0.00067 0.00112 0.00045 3.14099 D109 -0.00240 0.00000 0.00012 -0.00023 -0.00011 -0.00251 D110 -3.14080 0.00001 0.00040 -0.00065 -0.00025 -3.14106 D111 3.13272 -0.00001 -0.00069 0.00117 0.00048 3.13320 D112 -0.00569 -0.00000 -0.00041 0.00075 0.00034 -0.00535 D113 0.00039 0.00000 0.00030 -0.00051 -0.00022 0.00018 D114 -3.13965 -0.00001 -0.00008 0.00005 -0.00003 -3.13968 D115 3.13975 0.00001 0.00048 -0.00078 -0.00031 3.13945 D116 -0.00029 -0.00000 0.00011 -0.00023 -0.00012 -0.00041 D117 -0.00054 -0.00000 -0.00031 0.00056 0.00024 -0.00030 D118 -3.14141 0.00001 0.00017 -0.00013 0.00003 -3.14138 D119 3.13787 -0.00001 -0.00058 0.00097 0.00038 3.13826 D120 -0.00300 0.00001 -0.00010 0.00027 0.00017 -0.00282 D121 0.00154 -0.00000 0.00011 -0.00019 -0.00008 0.00145 D122 -3.14078 -0.00001 -0.00037 0.00050 0.00013 -3.14065 D123 3.14159 0.00001 0.00048 -0.00075 -0.00027 3.14131 D124 -0.00073 -0.00000 -0.00000 -0.00006 -0.00006 -0.00079 Item Value Threshold Converged? Maximum Force 0.003179 0.000002 NO RMS Force 0.000699 0.000001 NO Maximum Displacement 0.481430 0.000006 NO RMS Displacement 0.077615 0.000004 NO Predicted change in Energy=-6.939094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.786943 -1.761620 2.583654 2 9 0 -3.608632 -1.079900 1.751075 3 9 0 -7.033780 -1.141864 -1.461713 4 8 0 -0.876855 0.288992 -1.260857 5 7 0 -2.149678 2.069939 0.724957 6 7 0 1.558607 -1.014858 0.243333 7 7 0 -1.805718 2.792509 -0.379496 8 7 0 -3.500232 3.801925 0.720028 9 7 0 8.680384 0.983743 -1.671915 10 6 0 -1.573766 -0.208032 -0.132007 11 6 0 -0.888921 -1.563943 0.282724 12 6 0 -1.463473 0.820165 1.031564 13 6 0 -3.054426 -0.466565 -0.482268 14 6 0 -0.827121 -2.551286 -0.898032 15 6 0 0.489278 -1.388051 0.882226 16 6 0 -3.997935 -0.886121 0.461028 17 6 0 -3.526618 -0.285049 -1.789170 18 6 0 2.680175 -0.988614 1.057724 19 6 0 -5.333617 -1.120541 0.167259 20 6 0 -4.858742 -0.507632 -2.137066 21 6 0 -3.160367 2.689496 1.363488 22 6 0 2.449163 -1.365024 2.359289 23 6 0 -5.740009 -0.922651 -1.146960 24 6 0 3.974540 -0.573847 0.486184 25 6 0 -2.648774 3.815981 -0.340204 26 6 0 5.164018 -0.634622 1.236658 27 6 0 4.036491 -0.103042 -0.839299 28 6 0 6.374232 -0.235593 0.688349 29 6 0 5.241271 0.297848 -1.399915 30 6 0 6.420856 0.234829 -0.637453 31 6 0 7.666372 0.647313 -1.207791 32 1 0 -1.522620 -1.996053 1.060125 33 1 0 -0.409247 1.045004 1.203229 34 1 0 -1.898780 0.426980 1.948680 35 1 0 -0.180537 -2.166321 -1.687595 36 1 0 -1.823874 -2.722091 -1.311434 37 1 0 -0.429130 -3.511052 -0.558642 38 1 0 -1.069450 1.245684 -1.329902 39 1 0 -2.820488 0.032983 -2.546106 40 1 0 -6.025126 -1.442798 0.936096 41 1 0 -5.210630 -0.364613 -3.152359 42 1 0 -3.599975 2.307602 2.273803 43 1 0 3.144724 -1.425126 3.183408 44 1 0 -2.640306 4.590451 -1.094914 45 1 0 5.150686 -1.001278 2.256781 46 1 0 3.125342 -0.054325 -1.422150 47 1 0 7.282695 -0.288342 1.278013 48 1 0 5.274646 0.660223 -2.421648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.525374 0.000000 3 F 8.826822 4.696539 0.000000 4 O 4.664064 4.290479 6.324193 0.000000 5 N 5.172943 3.619799 6.241126 2.955555 0.000000 6 N 2.574921 5.383110 8.760846 3.145487 4.847609 7 N 6.020152 4.773403 6.631976 2.811971 1.363903 8 N 7.266774 4.990693 6.456547 4.811103 2.196314 9 N 9.378342 12.922670 15.858667 9.591270 11.145181 10 C 3.919362 2.906344 5.696658 1.416693 2.501042 11 C 2.853397 3.128447 6.401601 2.411671 3.871715 12 C 3.760182 2.954598 6.410484 2.425172 1.458362 13 C 5.082633 2.381416 4.153384 2.432875 2.951239 14 C 3.918024 4.113338 6.389587 2.863790 5.073359 15 C 1.767206 4.200325 7.883594 3.044930 4.352760 16 C 5.307268 1.361369 3.602595 3.753254 3.496284 17 C 6.317330 3.629304 3.625127 2.762224 3.709820 18 C 2.551534 6.327572 10.036531 4.434023 5.726514 19 C 6.611445 2.342157 2.354688 4.887641 4.541768 20 C 7.465350 4.124065 2.364137 4.154248 4.708936 21 C 6.073096 3.815693 6.137134 4.226586 1.346501 22 C 1.723544 6.094925 10.226244 5.186871 5.968195 23 C 7.564552 3.600847 1.349432 5.013115 5.034893 24 C 3.996369 7.704580 11.193751 5.228067 6.674778 25 C 7.173752 5.409660 6.713143 4.053017 2.105310 26 C 4.716282 8.798994 12.502990 6.601726 7.814514 27 C 5.002705 8.130942 11.136313 4.946956 6.740730 28 C 6.094156 10.074712 13.609514 7.526810 8.830281 29 C 6.320702 9.494616 12.359347 6.119713 7.891864 30 C 6.789869 10.393470 13.549978 7.324490 8.870053 31 C 8.216116 11.784052 14.810810 8.550903 10.105158 32 H 2.776721 2.380798 6.120636 3.320452 4.127690 33 H 3.348669 3.879616 7.467847 2.619529 2.075653 34 H 3.522253 2.287647 6.360839 3.371127 2.063919 35 H 4.398110 4.975601 6.933071 2.587571 5.257739 36 H 4.786500 3.906549 5.446359 3.156901 5.216952 37 H 3.796495 4.621097 7.074602 3.890231 5.979580 38 H 5.273139 4.620412 6.425806 0.978325 2.463480 39 H 6.522928 4.508375 4.506440 2.344166 3.911398 40 H 7.015723 2.575913 2.618670 5.859214 5.234787 41 H 8.415721 5.207850 2.605049 4.773529 5.507272 42 H 5.991630 3.427607 6.135463 4.897345 2.135127 43 H 2.456026 6.912205 11.191931 6.234003 6.803687 44 H 8.101031 6.417959 7.231638 4.651865 3.147321 45 H 4.441533 8.774256 12.740022 7.097170 8.066856 46 H 4.942614 7.514491 10.217244 4.020133 6.078520 47 H 6.787492 10.930296 14.601235 8.564895 9.738430 48 H 7.145478 9.967562 12.476632 6.271062 8.185903 6 7 8 9 10 6 N 0.000000 7 N 5.118852 0.000000 8 N 7.001463 2.258152 0.000000 9 N 7.640830 10.719157 12.729138 0.000000 10 C 3.256318 3.019652 4.529568 10.437396 0.000000 11 C 2.508673 4.500858 5.983537 10.093707 1.574646 12 C 3.622373 2.449155 3.624408 10.499209 1.556680 13 C 4.701828 3.491618 4.456934 11.883787 1.543332 14 C 3.058598 5.457350 7.080037 10.172904 2.575871 15 C 1.300354 4.933156 6.548156 8.901868 2.584041 16 C 5.562294 4.364013 4.721500 12.991751 2.586134 17 C 5.524781 3.797373 4.795844 12.273324 2.562372 18 C 1.386303 6.040342 7.826924 6.880671 4.485620 19 C 6.893454 5.296883 5.281811 14.289954 3.880556 20 C 6.863377 4.827104 5.346103 13.628958 3.860193 21 C 6.102926 2.209904 1.329303 12.342068 3.626221 22 C 2.322278 6.549049 8.048593 7.784307 4.871258 23 C 7.430425 5.465351 5.551924 14.555330 4.347228 24 C 2.467834 6.744861 8.664542 5.406333 5.594612 25 C 6.432696 1.326567 1.359879 11.753503 4.170331 26 C 3.759024 7.933121 9.747773 4.841873 6.888611 27 C 2.853667 6.536593 8.630323 4.841496 5.655641 28 C 4.898524 8.787565 10.668065 3.517949 7.990271 29 C 4.240929 7.544843 9.653321 3.517375 6.950413 30 C 5.096957 8.618863 10.629907 2.595467 8.022816 31 C 6.494103 9.747227 11.762700 1.164824 9.341792 32 H 3.335243 5.008291 6.135402 10.974721 2.149608 33 H 3.006141 2.740241 4.169926 9.533708 2.170037 34 H 4.115899 3.320360 3.932492 11.195418 2.199576 35 H 2.842353 5.379808 7.241338 9.404204 2.862837 36 H 4.095500 5.592821 7.035609 11.144621 2.788207 37 H 3.290174 6.454608 8.034071 10.218894 3.521669 38 H 3.806810 1.959089 4.079863 9.759347 1.950019 39 H 5.296736 3.652252 5.033350 11.573168 2.727687 40 H 7.627323 6.121438 5.824851 15.130824 4.741318 41 H 7.601060 5.408291 5.939771 14.034601 4.730097 42 H 6.463166 3.239519 2.158046 12.966438 4.027637 43 H 3.365728 7.415498 8.806006 7.747280 5.893848 44 H 7.130307 2.107358 2.157606 11.895347 5.009006 45 H 4.117910 8.350709 10.013528 5.642139 7.180097 46 H 2.480145 5.788519 7.959763 5.656717 4.875419 47 H 5.862045 9.738493 11.546132 3.503400 8.968362 48 H 4.870007 7.671283 9.835594 3.502258 7.273037 11 12 13 14 15 11 C 0.000000 12 C 2.564146 0.000000 13 C 2.545360 2.545288 0.000000 14 C 1.540406 3.936365 3.078929 0.000000 15 C 1.513200 2.951569 3.907533 2.501068 0.000000 16 C 3.187036 3.108122 1.398586 3.830650 4.534801 17 C 3.589674 3.665325 1.401395 3.635552 4.947766 18 C 3.697307 4.521304 5.960684 4.309066 2.233915 19 C 4.468250 4.414904 2.458513 4.846688 5.872721 20 C 4.767668 4.830229 2.448592 4.686758 6.204239 21 C 4.941585 2.546374 3.657699 6.166385 5.493443 22 C 3.936306 4.674038 6.258687 4.769843 2.454261 23 C 5.097872 5.106088 2.803959 5.181784 6.567969 24 C 4.967388 5.640275 7.096180 5.374223 3.600948 25 C 5.694620 3.501656 4.304060 6.646177 6.198681 26 C 6.197718 6.788380 8.397962 6.642609 4.748312 27 C 5.258599 5.882351 7.109200 5.445372 4.147001 28 C 7.394758 7.915936 9.503856 7.729070 5.999869 29 C 6.623957 7.151119 8.381229 6.722710 5.534605 30 C 7.583875 8.080277 9.502473 7.769396 6.334570 31 C 8.961269 9.402056 10.802898 9.081102 7.747358 32 H 1.092083 2.816984 2.657958 2.150903 2.109277 33 H 2.807850 1.091519 3.481768 4.186075 2.613455 34 H 2.785498 1.088664 2.836097 4.257028 3.183470 35 H 2.178721 4.237788 3.549820 1.090724 2.767370 36 H 2.181005 4.262289 2.699847 1.092516 3.455789 37 H 2.170378 4.728432 4.020810 1.093039 2.725199 38 H 3.244558 2.431634 2.755069 3.829127 3.776202 39 H 3.779339 3.906516 2.136283 3.656242 4.972660 40 H 5.179012 5.093014 3.433634 5.622457 6.514857 41 H 5.649367 5.740217 3.433511 5.392465 7.057921 42 H 5.128652 2.884487 3.948361 6.431023 5.684746 43 H 4.970265 5.559429 7.265361 5.805337 3.514002 44 H 6.545365 4.485744 5.110797 7.370944 7.031776 45 H 6.378899 6.968925 8.666727 6.934662 4.875214 46 H 4.615177 5.276616 6.264412 4.704411 3.746706 47 H 8.330251 8.819580 10.487441 8.696275 6.893223 48 H 7.088731 7.573144 8.625792 7.061640 6.165286 16 17 18 19 20 16 C 0.000000 17 C 2.376304 0.000000 18 C 6.705498 6.864699 0.000000 19 C 1.387552 2.791220 8.064192 0.000000 20 C 2.763031 1.394679 8.202030 2.431272 0.000000 21 C 3.781666 4.349863 6.908974 4.546468 5.035870 22 C 6.737790 7.354320 1.374454 8.089279 8.623098 23 C 2.371030 2.391248 8.704279 1.389779 1.388951 24 C 7.978628 7.843980 1.474473 9.329651 9.214809 25 C 4.957012 4.437179 7.309995 5.642265 5.177480 26 C 9.198165 9.208963 2.515314 10.563147 10.576099 27 C 8.176556 7.624697 2.494500 9.478787 8.998504 28 C 10.395033 10.206243 3.788079 11.752804 11.586056 29 C 9.498833 8.795861 3.775472 10.784069 10.158861 30 C 10.536337 10.027411 4.285223 11.859690 11.403044 31 C 11.882442 11.246792 5.715854 13.191505 12.612531 32 H 2.778138 3.880983 4.321854 4.010914 4.854600 33 H 4.142317 4.521227 3.701527 5.478343 5.776353 34 H 2.888563 4.138643 4.874888 4.167300 5.131101 35 H 4.563773 3.840021 4.136114 5.575695 4.983862 36 H 3.352454 3.011104 5.376273 4.131561 3.846547 37 H 4.546027 4.638505 4.317766 5.504133 5.579733 38 H 4.040798 2.931167 4.975192 5.101336 4.252571 39 H 3.357676 1.082920 6.654964 3.874117 2.148035 40 H 2.155245 3.874274 8.717989 1.083117 3.417501 41 H 3.846969 2.168066 8.965432 3.406820 1.084020 42 H 3.693832 4.820266 7.196122 4.381234 5.381989 43 H 7.662862 8.398400 2.219207 9.004010 9.654259 44 H 5.852945 5.003803 8.004208 6.439134 5.656677 45 H 9.323907 9.600953 2.746147 10.691162 10.942496 46 H 7.414804 6.666072 2.687164 8.672776 8.028835 47 H 11.325962 11.236053 4.660698 12.692426 12.614490 48 H 9.832688 8.874448 4.642842 11.063852 10.204432 21 22 23 24 25 21 C 0.000000 22 C 6.992681 0.000000 23 C 5.099462 8.919194 0.000000 24 C 7.894680 2.541901 9.857043 0.000000 25 C 2.105531 7.753647 5.714999 7.988855 0.000000 26 C 8.964443 3.027247 11.165232 1.407750 9.128750 27 C 8.027784 3.787239 9.815619 1.407978 7.765347 28 C 9.996026 4.412915 12.271726 2.431832 9.944235 29 C 9.162090 4.969168 11.051793 2.433481 8.703623 30 C 10.091035 5.226312 12.226447 2.810868 9.755572 31 C 11.313720 6.632709 13.498131 4.241510 10.825682 32 H 4.972788 4.226238 4.879528 5.707087 6.083492 33 H 3.209158 3.913467 6.149153 4.727835 3.882780 34 H 2.655755 4.720645 5.114639 6.134854 4.157741 35 H 6.462774 4.892307 5.722476 4.952369 6.610264 36 H 6.182775 5.794367 4.312905 6.439564 6.661091 37 H 7.042801 4.626482 5.937287 5.395474 7.658978 38 H 3.702820 5.727702 5.152598 5.661334 3.174932 39 H 4.738935 7.333932 3.375566 7.465617 4.382529 40 H 5.046322 8.593317 2.165864 10.047429 6.378358 41 H 5.824434 9.489548 2.147854 9.881808 5.652316 42 H 1.080635 7.077257 5.168742 8.298893 3.164336 43 H 7.745734 1.080087 9.896618 2.947590 8.570278 44 H 3.150846 8.561653 6.324964 8.539675 1.081418 45 H 9.137471 2.727828 11.410472 2.168185 9.527953 46 H 7.402599 4.058872 8.912024 2.152390 7.034934 47 H 10.859667 5.068672 13.261737 3.413560 10.867298 48 H 9.465445 5.911205 11.200578 3.415947 8.779054 26 27 28 29 30 26 C 0.000000 27 C 2.421465 0.000000 28 C 1.387258 2.795767 0.000000 29 C 2.797675 1.387983 2.434956 0.000000 30 C 2.418239 2.416628 1.407559 1.405966 0.000000 31 C 3.725649 3.724896 2.458556 2.457672 1.430643 32 H 6.826110 6.172116 8.099241 7.554072 8.423622 33 H 5.820958 5.025388 6.922473 6.266017 7.120028 34 H 7.177540 6.578845 8.394651 7.887338 8.714433 35 H 6.281849 4.770750 7.234488 5.962457 7.102584 36 H 7.725344 6.436320 8.797201 7.684018 8.784828 37 H 6.540662 5.624506 7.653062 6.882507 7.807697 38 H 6.998493 5.303809 7.853403 6.381889 7.589862 39 H 8.860437 7.067522 9.750729 8.147139 9.438546 40 H 11.222318 10.304519 12.460450 11.636945 12.656736 41 H 11.268083 9.535613 12.205602 10.618481 11.915349 42 H 9.302684 8.591754 10.414717 9.782789 10.639025 43 H 2.914152 4.327278 4.250886 5.326444 5.299762 44 H 9.677039 8.165405 10.379433 8.979907 10.064063 45 H 1.084097 3.410861 2.131506 3.881670 3.393801 46 H 3.400324 1.082719 3.878447 2.145152 3.399966 47 H 2.147187 3.880101 1.084339 3.417942 2.164598 48 H 3.882276 2.149285 3.418137 1.084605 2.162894 31 32 33 34 35 31 C 0.000000 32 H 9.826922 0.000000 33 H 8.437227 3.241621 0.000000 34 H 10.074919 2.608086 1.776614 0.000000 35 H 8.349894 3.062702 4.326868 4.785401 0.000000 36 H 10.071166 2.498436 4.745072 4.533278 1.775087 37 H 9.124174 2.472115 4.884899 4.894347 1.773312 38 H 8.757143 4.052956 2.625432 3.479535 3.543993 39 H 10.589746 4.336629 4.571191 4.605202 3.541655 40 H 14.015061 4.538065 6.148058 4.641996 6.447206 41 H 13.062255 5.831641 6.634112 6.133154 5.540173 42 H 11.908343 4.930504 3.594583 2.556660 6.884854 43 H 6.634978 5.159301 4.759555 5.512874 5.944191 44 H 11.035791 7.019648 4.778000 5.210357 7.214964 45 H 4.588005 6.852340 6.017483 7.199292 6.733302 46 H 4.599913 5.615652 4.538113 6.069263 3.931898 47 H 2.683632 8.972030 7.807009 9.233686 8.247513 48 H 2.682158 8.085875 6.752365 8.403107 6.187665 36 37 38 39 40 36 H 0.000000 37 H 1.770442 0.000000 38 H 4.038902 4.861212 0.000000 39 H 3.179322 4.714742 2.452739 0.000000 40 H 4.933407 6.150373 6.076298 4.957153 0.000000 41 H 4.518498 6.284122 4.802475 2.497679 4.305967 42 H 6.426996 7.206507 4.529671 5.386373 4.662222 43 H 6.824419 5.579109 6.727738 8.398641 9.441232 44 H 7.361163 8.414942 3.702739 4.786329 7.209862 45 H 8.021087 6.734977 7.523511 9.363602 11.262234 46 H 5.623520 5.032781 4.392587 6.051760 9.550929 47 H 9.775376 8.557535 8.883287 10.807472 13.362177 48 H 7.941134 7.307762 6.463918 8.120352 11.974222 41 42 43 44 45 41 H 0.000000 42 H 6.259247 0.000000 43 H 10.539382 7.762191 0.000000 44 H 5.949143 4.180983 9.378581 0.000000 45 H 11.705597 9.355375 2.249926 10.158782 0.000000 46 H 8.519292 8.029238 4.805272 7.411054 4.305028 47 H 13.255836 11.232232 4.695276 11.309260 2.451883 48 H 10.560551 10.174479 6.348378 8.936072 4.966251 46 47 48 46 H 0.000000 47 H 4.962784 0.000000 48 H 2.475698 4.315035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689533 0.0618056 0.0587674 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9201822794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= -0.004998 0.015970 0.003592 Rot= 0.999999 -0.000694 -0.000110 0.000785 Ang= -0.12 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2321 1697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 1627 724. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -1795.44367853 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000470331 -0.000133302 0.000127029 2 9 0.000215751 -0.000591554 0.000038861 3 9 0.000114555 -0.000045295 0.000088938 4 8 0.000169755 -0.000480023 0.000553622 5 7 0.000679271 0.000792662 -0.001149448 6 7 0.000506824 0.000331613 0.000210612 7 7 0.001183642 -0.001787316 -0.001177064 8 7 -0.001288204 0.000790003 0.000919330 9 7 -0.000584909 -0.000197930 0.000260327 10 6 -0.000185966 0.000049564 0.000064921 11 6 -0.000138968 0.000928717 -0.000823371 12 6 0.000747216 -0.000043139 -0.000400228 13 6 -0.000144602 0.000569172 -0.000195370 14 6 0.000102830 0.000238280 0.000081046 15 6 0.000605487 0.000240523 0.000087011 16 6 0.000220187 0.000065284 -0.000070550 17 6 0.000327514 -0.000228040 0.000368857 18 6 -0.000421815 -0.000089144 -0.000908314 19 6 -0.000301694 -0.000015301 -0.000386562 20 6 -0.000224390 -0.000139669 0.000237202 21 6 0.000149045 0.001868225 -0.002101489 22 6 -0.000347982 0.000004910 0.000232053 23 6 -0.000104941 0.000077671 -0.000044932 24 6 -0.000080717 0.000122448 -0.000492499 25 6 -0.000493000 -0.002235006 0.003158419 26 6 -0.000364470 0.000184477 -0.000590770 27 6 -0.000415507 -0.000485955 0.001087702 28 6 -0.000367118 0.000195594 -0.000740068 29 6 0.000473719 -0.000159901 0.000768148 30 6 0.000086756 -0.000041650 0.000212496 31 6 0.001183369 0.000373635 -0.000482967 32 1 -0.000785119 -0.000142763 0.000575668 33 1 0.000310744 -0.000171506 -0.000111412 34 1 -0.000052047 0.000059245 -0.000029915 35 1 0.000092416 0.000195510 -0.000002618 36 1 0.000022306 0.000018413 0.000025049 37 1 0.000172498 -0.000081680 0.000002427 38 1 -0.000147551 -0.000132413 0.000337205 39 1 0.000206517 0.000044820 0.000060645 40 1 0.000032968 0.000031028 -0.000094397 41 1 0.000017133 -0.000009007 0.000157846 42 1 -0.000269989 0.000220378 -0.000067849 43 1 -0.000181914 0.000046188 -0.000078652 44 1 -0.000074369 -0.000128993 0.000283934 45 1 -0.000045735 -0.000076348 0.000087268 46 1 -0.000456530 -0.000110252 0.000039202 47 1 0.000144193 0.000100641 -0.000246922 48 1 0.000183172 -0.000022816 0.000129581 ------------------------------------------------------------------- Cartesian Forces: Max 0.003158419 RMS 0.000587766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002643634 RMS 0.000481242 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= -4.33D-04 DEPred=-6.94D-04 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 2.5227D-01 8.6684D-01 Trust test= 6.24D-01 RLast= 2.89D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00226 0.00242 0.00279 0.00614 0.00786 Eigenvalues --- 0.00934 0.01103 0.01152 0.01390 0.01572 Eigenvalues --- 0.01585 0.01642 0.01655 0.01666 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02091 Eigenvalues --- 0.02113 0.02114 0.02129 0.02130 0.02136 Eigenvalues --- 0.02163 0.02169 0.02188 0.02195 0.02196 Eigenvalues --- 0.02227 0.02228 0.02239 0.02304 0.02417 Eigenvalues --- 0.02466 0.02500 0.02583 0.03615 0.04639 Eigenvalues --- 0.04809 0.05027 0.05420 0.05484 0.05604 Eigenvalues --- 0.05815 0.06410 0.06858 0.09305 0.12785 Eigenvalues --- 0.14288 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16091 0.16933 Eigenvalues --- 0.17076 0.18355 0.19088 0.21737 0.22176 Eigenvalues --- 0.22528 0.22865 0.23326 0.23622 0.23862 Eigenvalues --- 0.23987 0.24414 0.24629 0.24822 0.24984 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25402 0.26378 0.27184 0.27950 0.28376 Eigenvalues --- 0.28519 0.29887 0.31478 0.31796 0.34419 Eigenvalues --- 0.34478 0.34552 0.34640 0.34789 0.34954 Eigenvalues --- 0.35256 0.35350 0.35430 0.35438 0.35535 Eigenvalues --- 0.35598 0.35617 0.35652 0.35862 0.35918 Eigenvalues --- 0.36040 0.37389 0.40531 0.41099 0.41777 Eigenvalues --- 0.42125 0.42459 0.43034 0.44675 0.44993 Eigenvalues --- 0.46043 0.46132 0.46499 0.46686 0.46861 Eigenvalues --- 0.47106 0.47551 0.47748 0.48588 0.50540 Eigenvalues --- 0.51286 0.51869 0.53958 0.54370 0.57992 Eigenvalues --- 0.60099 0.64379 1.25098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.45106132D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36939 0.19481 0.43580 Iteration 1 RMS(Cart)= 0.03126362 RMS(Int)= 0.00023229 Iteration 2 RMS(Cart)= 0.00042157 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33953 -0.00021 0.00286 -0.00326 -0.00040 3.33913 R2 3.25703 0.00006 0.00291 -0.00276 0.00015 3.25718 R3 2.57262 0.00018 0.00255 -0.00239 0.00016 2.57277 R4 2.55006 -0.00012 -0.00378 0.00368 -0.00009 2.54996 R5 2.67716 -0.00091 -0.00474 0.00364 -0.00110 2.67606 R6 1.84877 -0.00013 -0.00047 0.00049 0.00002 1.84878 R7 2.57740 -0.00186 -0.00207 0.00032 -0.00175 2.57565 R8 2.75590 -0.00032 -0.00218 0.00209 -0.00009 2.75581 R9 2.54452 0.00099 0.00310 -0.00211 0.00099 2.54551 R10 2.45731 -0.00044 -0.00318 0.00283 -0.00035 2.45696 R11 2.61973 -0.00122 -0.00241 0.00103 -0.00137 2.61836 R12 2.50685 0.00059 0.00105 -0.00047 0.00058 2.50743 R13 2.51202 -0.00198 -0.00467 0.00291 -0.00176 2.51026 R14 2.56980 -0.00066 -0.00184 0.00101 -0.00082 2.56897 R15 2.20120 -0.00067 -0.00104 0.00076 -0.00028 2.20092 R16 2.97565 -0.00181 -0.00151 -0.00210 -0.00361 2.97204 R17 2.94170 -0.00088 -0.00137 -0.00014 -0.00151 2.94019 R18 2.91648 -0.00034 -0.00090 0.00052 -0.00038 2.91610 R19 2.91094 -0.00031 -0.00076 0.00022 -0.00054 2.91041 R20 2.85953 -0.00058 -0.00157 0.00053 -0.00104 2.85850 R21 2.06374 0.00092 0.00215 -0.00105 0.00109 2.06483 R22 2.06267 0.00025 0.00048 -0.00010 0.00038 2.06305 R23 2.05728 -0.00003 0.00072 -0.00057 0.00015 2.05742 R24 2.64295 -0.00008 -0.00105 0.00110 0.00005 2.64299 R25 2.64825 -0.00064 -0.00096 0.00027 -0.00070 2.64756 R26 2.06117 0.00012 -0.00041 0.00063 0.00022 2.06139 R27 2.06456 -0.00003 0.00028 -0.00034 -0.00005 2.06450 R28 2.06554 0.00014 0.00039 -0.00017 0.00021 2.06576 R29 2.62209 0.00028 -0.00010 0.00043 0.00033 2.62242 R30 2.63556 0.00019 -0.00035 0.00055 0.00020 2.63576 R31 2.04642 0.00011 0.00036 -0.00024 0.00012 2.04654 R32 2.59734 0.00051 0.00023 0.00033 0.00057 2.59791 R33 2.78635 -0.00027 -0.00015 -0.00026 -0.00042 2.78593 R34 2.62630 -0.00033 0.00032 -0.00071 -0.00039 2.62591 R35 2.04680 -0.00010 -0.00016 0.00002 -0.00014 2.04665 R36 2.62474 -0.00023 0.00018 -0.00048 -0.00030 2.62443 R37 2.04850 -0.00015 -0.00015 -0.00008 -0.00023 2.04827 R38 2.04210 -0.00003 0.00038 -0.00044 -0.00006 2.04205 R39 2.04107 -0.00018 -0.00027 0.00000 -0.00026 2.04081 R40 2.66026 -0.00037 -0.00181 0.00138 -0.00043 2.65983 R41 2.66069 -0.00129 -0.00202 0.00048 -0.00154 2.65915 R42 2.04358 -0.00029 -0.00040 -0.00003 -0.00044 2.04314 R43 2.62154 0.00044 0.00044 0.00005 0.00050 2.62203 R44 2.04865 0.00011 0.00096 -0.00080 0.00016 2.04880 R45 2.62291 0.00064 0.00075 -0.00003 0.00072 2.62362 R46 2.04604 0.00036 0.00084 -0.00030 0.00054 2.04658 R47 2.65990 -0.00082 -0.00170 0.00072 -0.00098 2.65892 R48 2.04910 -0.00002 0.00029 -0.00032 -0.00003 2.04907 R49 2.65689 -0.00041 -0.00117 0.00068 -0.00049 2.65640 R50 2.04961 -0.00013 0.00014 -0.00034 -0.00019 2.04941 R51 2.70352 0.00066 0.00207 -0.00121 0.00086 2.70438 A1 1.55927 -0.00063 -0.00253 0.00139 -0.00115 1.55812 A2 1.87808 -0.00068 0.00083 -0.00230 -0.00147 1.87661 A3 2.10086 -0.00062 -0.00140 0.00090 -0.00050 2.10037 A4 1.90661 0.00038 -0.00071 0.00117 0.00046 1.90707 A5 2.27548 0.00024 0.00202 -0.00208 -0.00006 2.27542 A6 1.96287 -0.00017 0.00152 -0.00215 -0.00063 1.96224 A7 1.79721 -0.00207 -0.00343 -0.00082 -0.00425 1.79295 A8 1.79873 -0.00220 -0.00369 -0.00172 -0.00541 1.79332 A9 1.87341 0.00017 -0.00067 -0.00189 -0.00257 1.87084 A10 1.90606 -0.00056 -0.00156 -0.00019 -0.00176 1.90430 A11 1.92824 0.00012 0.00137 0.00056 0.00193 1.93017 A12 1.91885 -0.00019 0.00038 -0.00147 -0.00110 1.91776 A13 1.91005 -0.00029 -0.00223 0.00350 0.00128 1.91133 A14 1.92651 0.00074 0.00262 -0.00055 0.00207 1.92858 A15 1.94710 0.00034 -0.00286 0.00271 -0.00013 1.94697 A16 1.98272 -0.00055 -0.00348 0.00027 -0.00319 1.97953 A17 1.85025 -0.00007 0.00099 -0.00033 0.00065 1.85090 A18 1.91946 -0.00003 -0.00128 0.00021 -0.00104 1.91843 A19 1.89159 0.00012 0.00541 -0.00258 0.00282 1.89441 A20 1.86760 0.00022 0.00198 -0.00065 0.00133 1.86893 A21 1.95579 -0.00094 -0.00098 -0.00041 -0.00138 1.95440 A22 1.88704 0.00047 0.00169 0.00021 0.00190 1.88894 A23 1.87389 0.00023 0.00138 -0.00203 -0.00065 1.87324 A24 1.89868 -0.00015 -0.00441 0.00345 -0.00096 1.89772 A25 1.94207 0.00047 0.00036 0.00026 0.00062 1.94269 A26 1.90509 -0.00006 0.00217 -0.00160 0.00058 1.90567 A27 2.14647 0.00018 0.00119 -0.00074 0.00047 2.14694 A28 2.10972 -0.00025 -0.00144 0.00095 -0.00049 2.10923 A29 2.02699 0.00008 0.00023 -0.00021 0.00002 2.02701 A30 1.93097 -0.00028 -0.00560 0.00457 -0.00103 1.92994 A31 1.93227 0.00003 0.00025 -0.00001 0.00025 1.93252 A32 1.91709 0.00006 0.00143 -0.00114 0.00029 1.91738 A33 1.89875 0.00010 0.00131 -0.00119 0.00013 1.89888 A34 1.89529 0.00005 0.00136 -0.00148 -0.00011 1.89518 A35 1.88853 0.00004 0.00140 -0.00090 0.00050 1.88903 A36 1.97707 0.00068 0.00092 0.00043 0.00136 1.97843 A37 2.10630 -0.00017 0.00114 -0.00147 -0.00031 2.10599 A38 2.19898 -0.00051 -0.00184 0.00089 -0.00093 2.19806 A39 2.08164 0.00000 -0.00045 0.00060 0.00016 2.08180 A40 2.03964 0.00010 0.00042 -0.00041 0.00000 2.03964 A41 2.16191 -0.00010 0.00003 -0.00019 -0.00016 2.16175 A42 2.13387 -0.00003 -0.00060 0.00056 -0.00004 2.13383 A43 2.06029 -0.00018 -0.00378 0.00336 -0.00041 2.05987 A44 2.08901 0.00021 0.00438 -0.00393 0.00046 2.08946 A45 1.99889 -0.00002 -0.00081 0.00075 -0.00006 1.99883 A46 2.08039 -0.00093 -0.00390 0.00194 -0.00197 2.07843 A47 2.20390 0.00095 0.00471 -0.00269 0.00203 2.20592 A48 2.04613 0.00005 0.00087 -0.00069 0.00018 2.04631 A49 2.11129 0.00001 0.00065 -0.00062 0.00004 2.11133 A50 2.12577 -0.00007 -0.00152 0.00130 -0.00022 2.12555 A51 2.06678 0.00013 0.00161 -0.00133 0.00028 2.06706 A52 2.12073 -0.00004 0.00099 -0.00103 -0.00004 2.12069 A53 2.09568 -0.00010 -0.00260 0.00236 -0.00024 2.09544 A54 1.92561 0.00125 0.00292 0.00015 0.00307 1.92868 A55 2.14387 -0.00028 -0.00026 -0.00015 -0.00041 2.14346 A56 2.21367 -0.00098 -0.00265 -0.00003 -0.00268 2.21099 A57 1.92664 0.00014 0.00091 -0.00042 0.00049 1.92713 A58 2.10475 -0.00015 0.00060 -0.00111 -0.00050 2.10425 A59 2.25177 0.00001 -0.00151 0.00153 0.00002 2.25179 A60 2.06893 -0.00003 0.00064 -0.00069 -0.00005 2.06888 A61 2.08355 0.00016 0.00150 -0.00116 0.00034 2.08389 A62 2.13070 -0.00013 -0.00214 0.00185 -0.00029 2.13041 A63 2.12111 0.00100 0.00359 -0.00143 0.00216 2.12327 A64 2.09162 -0.00076 -0.00338 0.00179 -0.00160 2.09003 A65 2.07045 -0.00024 -0.00021 -0.00035 -0.00056 2.06989 A66 1.99658 0.00264 0.00491 0.00123 0.00614 2.00272 A67 2.12573 -0.00119 -0.00163 -0.00102 -0.00265 2.12308 A68 2.16086 -0.00145 -0.00328 -0.00020 -0.00348 2.15738 A69 2.11063 0.00017 0.00032 0.00005 0.00037 2.11100 A70 2.10117 -0.00014 -0.00129 0.00094 -0.00035 2.10081 A71 2.07138 -0.00003 0.00097 -0.00098 -0.00002 2.07136 A72 2.11182 -0.00004 -0.00151 0.00138 -0.00013 2.11169 A73 2.07693 -0.00030 -0.00323 0.00227 -0.00096 2.07597 A74 2.09443 0.00033 0.00474 -0.00365 0.00109 2.09552 A75 2.09130 0.00029 0.00168 -0.00101 0.00066 2.09196 A76 2.09665 0.00016 0.00212 -0.00144 0.00068 2.09733 A77 2.09523 -0.00045 -0.00380 0.00246 -0.00134 2.09389 A78 2.09008 0.00052 0.00330 -0.00209 0.00120 2.09129 A79 2.09868 -0.00007 0.00040 -0.00037 0.00003 2.09871 A80 2.09443 -0.00046 -0.00369 0.00246 -0.00123 2.09319 A81 2.09208 -0.00071 -0.00357 0.00203 -0.00154 2.09054 A82 2.09520 0.00029 0.00096 -0.00032 0.00064 2.09585 A83 2.09590 0.00042 0.00261 -0.00171 0.00090 2.09680 A84 3.14156 0.00001 -0.00026 -0.00019 -0.00045 3.14110 A85 3.14091 0.00002 0.00001 0.00068 0.00069 3.14160 D1 0.00652 0.00002 -0.00026 0.00061 0.00034 0.00686 D2 3.10683 0.00007 0.00646 -0.00299 0.00346 3.11028 D3 -0.00222 -0.00008 -0.00088 -0.00128 -0.00217 -0.00439 D4 3.13312 -0.00003 0.00006 -0.00093 -0.00087 3.13226 D5 -2.79620 0.00012 0.01019 -0.00360 0.00659 -2.78961 D6 -0.71658 -0.00033 0.00940 -0.00655 0.00285 -0.71373 D7 1.40553 0.00030 0.01251 -0.00700 0.00550 1.41103 D8 3.11593 0.00011 -0.00072 0.00278 0.00205 3.11797 D9 -0.00496 0.00023 0.00270 0.00326 0.00595 0.00100 D10 -1.00693 0.00042 0.00179 0.00810 0.00990 -0.99703 D11 1.08539 -0.00003 -0.00316 0.01227 0.00911 1.09450 D12 3.13873 0.00026 0.00103 0.00942 0.01044 -3.13401 D13 2.10900 0.00026 -0.00251 0.00757 0.00506 2.11406 D14 -2.08187 -0.00019 -0.00746 0.01173 0.00427 -2.07760 D15 -0.02853 0.00011 -0.00327 0.00888 0.00561 -0.02292 D16 -0.00048 -0.00020 -0.00236 -0.00324 -0.00560 -0.00607 D17 -3.13351 -0.00015 -0.00422 0.00049 -0.00373 -3.13724 D18 -3.11861 -0.00005 0.00159 -0.00275 -0.00117 -3.11978 D19 0.03154 0.00000 -0.00028 0.00098 0.00070 0.03224 D20 -0.00890 0.00005 0.00133 0.00027 0.00160 -0.00730 D21 -3.10661 -0.00003 -0.00588 0.00416 -0.00173 -3.10834 D22 0.00729 -0.00011 -0.00209 -0.00131 -0.00340 0.00389 D23 -3.13220 -0.00005 -0.00062 -0.00065 -0.00126 -3.13346 D24 0.00896 -0.00017 -0.00224 -0.00230 -0.00455 0.00441 D25 -3.13853 -0.00008 -0.00203 0.00009 -0.00194 -3.14048 D26 0.00555 0.00008 0.00089 0.00170 0.00259 0.00814 D27 3.13816 0.00003 0.00287 -0.00222 0.00065 3.13880 D28 -0.00929 0.00006 0.00091 0.00045 0.00136 -0.00793 D29 3.13833 -0.00003 0.00068 -0.00199 -0.00131 3.13703 D30 -0.95171 0.00005 0.02698 -0.00006 0.02693 -0.92478 D31 1.22989 -0.00015 0.02030 0.00264 0.02293 1.25282 D32 -3.00740 -0.00023 0.02143 0.00179 0.02322 -2.98418 D33 -3.02310 0.00073 0.02904 0.00210 0.03114 -2.99196 D34 -0.84150 0.00054 0.02235 0.00480 0.02714 -0.81436 D35 1.20440 0.00046 0.02349 0.00395 0.02743 1.23183 D36 1.14138 0.00013 0.02698 0.00147 0.02846 1.16984 D37 -2.96021 -0.00006 0.02029 0.00417 0.02446 -2.93575 D38 -0.91431 -0.00014 0.02143 0.00332 0.02475 -0.88956 D39 1.14654 0.00012 -0.00214 0.02007 0.01793 1.16447 D40 -0.93896 0.00022 -0.00075 0.01779 0.01705 -0.92191 D41 -3.03837 0.00010 -0.00080 0.01737 0.01657 -3.02180 D42 -3.08545 -0.00011 -0.00365 0.01680 0.01315 -3.07231 D43 1.11223 -0.00001 -0.00226 0.01452 0.01227 1.12450 D44 -0.98718 -0.00014 -0.00231 0.01410 0.01179 -0.97539 D45 -0.97662 -0.00013 -0.00449 0.01985 0.01536 -0.96126 D46 -3.06212 -0.00003 -0.00310 0.01757 0.01448 -3.04764 D47 1.12166 -0.00015 -0.00315 0.01715 0.01400 1.13566 D48 -3.07489 -0.00042 -0.02366 -0.01050 -0.03416 -3.10905 D49 0.06442 -0.00018 -0.01587 -0.01316 -0.02902 0.03540 D50 1.14916 -0.00052 -0.02230 -0.01066 -0.03295 1.11621 D51 -1.99471 -0.00028 -0.01450 -0.01331 -0.02781 -2.02252 D52 -0.96491 -0.00056 -0.02299 -0.01074 -0.03374 -0.99865 D53 2.17439 -0.00032 -0.01520 -0.01340 -0.02860 2.14580 D54 1.13644 -0.00024 -0.00603 -0.00267 -0.00871 1.12773 D55 -0.96996 -0.00021 -0.00415 -0.00419 -0.00835 -0.97830 D56 -3.05457 -0.00031 -0.00697 -0.00234 -0.00931 -3.06388 D57 -1.07998 0.00025 0.00159 -0.00523 -0.00364 -1.08362 D58 3.09681 0.00028 0.00348 -0.00676 -0.00328 3.09353 D59 1.01220 0.00018 0.00066 -0.00490 -0.00424 1.00795 D60 -3.11610 -0.00007 -0.00319 -0.00309 -0.00627 -3.12237 D61 1.06069 -0.00003 -0.00130 -0.00462 -0.00591 1.05478 D62 -1.02392 -0.00014 -0.00412 -0.00276 -0.00688 -1.03080 D63 1.96759 -0.00018 -0.00095 -0.00333 -0.00427 1.96331 D64 -1.22088 -0.00008 0.00674 -0.00743 -0.00069 -1.22157 D65 -2.11926 -0.00017 -0.00836 0.00067 -0.00770 -2.12696 D66 0.97546 -0.00008 -0.00067 -0.00344 -0.00411 0.97135 D67 -0.06818 0.00008 -0.00147 -0.00266 -0.00414 -0.07232 D68 3.02653 0.00018 0.00622 -0.00677 -0.00055 3.02599 D69 -0.00005 -0.00025 0.00112 -0.00295 -0.00184 -0.00189 D70 3.13857 0.00009 0.00449 -0.00235 0.00214 3.14071 D71 -3.13946 -0.00048 -0.00634 -0.00042 -0.00675 3.13697 D72 -0.00084 -0.00014 -0.00297 0.00019 -0.00278 -0.00361 D73 -3.13935 -0.00006 -0.00422 0.00271 -0.00152 -3.14087 D74 0.00930 -0.00012 -0.00442 0.00270 -0.00173 0.00758 D75 0.00011 0.00017 0.00306 0.00023 0.00328 0.00339 D76 -3.13442 0.00010 0.00286 0.00022 0.00308 -3.13135 D77 3.13953 0.00035 0.00416 0.00023 0.00438 -3.13927 D78 -0.00050 0.00027 0.00308 0.00021 0.00329 0.00279 D79 0.00084 0.00002 0.00086 -0.00036 0.00049 0.00133 D80 -3.13919 -0.00006 -0.00022 -0.00038 -0.00060 -3.13979 D81 0.00056 -0.00008 -0.00110 -0.00044 -0.00154 -0.00098 D82 -3.14020 -0.00006 -0.00130 0.00042 -0.00088 -3.14108 D83 3.13498 -0.00001 -0.00093 -0.00040 -0.00133 3.13365 D84 -0.00578 0.00001 -0.00113 0.00046 -0.00067 -0.00645 D85 -0.00219 0.00012 0.00185 0.00173 0.00358 0.00139 D86 -3.13685 0.00007 0.00079 0.00135 0.00214 -3.13471 D87 3.13713 0.00005 0.00023 0.00101 0.00125 3.13838 D88 0.00246 0.00000 -0.00082 0.00063 -0.00019 0.00227 D89 -3.04850 -0.00005 0.00145 -0.00353 -0.00209 -3.05059 D90 0.09405 -0.00007 0.00163 -0.00430 -0.00267 0.09138 D91 0.09546 0.00002 0.00312 -0.00279 0.00033 0.09580 D92 -3.04517 0.00000 0.00331 -0.00355 -0.00024 -3.04542 D93 -3.14062 -0.00004 -0.00065 -0.00017 -0.00082 -3.14144 D94 -0.00010 0.00008 0.00132 0.00014 0.00146 0.00136 D95 -0.00060 0.00004 0.00044 -0.00016 0.00028 -0.00032 D96 3.13991 0.00016 0.00241 0.00015 0.00256 -3.14071 D97 3.13994 0.00007 0.00079 0.00056 0.00134 3.14129 D98 -0.00056 -0.00005 -0.00120 0.00025 -0.00095 -0.00152 D99 -0.00248 0.00005 0.00098 -0.00029 0.00069 -0.00179 D100 3.14020 -0.00007 -0.00100 -0.00060 -0.00161 3.13860 D101 -3.13657 -0.00001 0.00051 -0.00088 -0.00037 -3.13694 D102 0.01101 0.00001 0.00151 -0.00143 0.00008 0.01109 D103 0.00408 0.00001 0.00033 -0.00012 0.00020 0.00428 D104 -3.13153 0.00002 0.00133 -0.00068 0.00065 -3.13088 D105 3.13776 0.00001 -0.00077 0.00103 0.00026 3.13803 D106 -0.00153 -0.00000 -0.00097 0.00103 0.00006 -0.00147 D107 -0.00290 -0.00001 -0.00059 0.00029 -0.00030 -0.00320 D108 3.14099 -0.00002 -0.00079 0.00029 -0.00051 3.14049 D109 -0.00251 0.00000 0.00016 -0.00015 0.00001 -0.00249 D110 -3.14106 0.00001 0.00046 -0.00020 0.00027 -3.14079 D111 3.13320 -0.00002 -0.00083 0.00041 -0.00042 3.13277 D112 -0.00535 -0.00001 -0.00053 0.00035 -0.00017 -0.00552 D113 0.00018 0.00001 0.00036 -0.00019 0.00017 0.00035 D114 -3.13968 -0.00001 -0.00004 -0.00017 -0.00021 -3.13988 D115 3.13945 0.00002 0.00056 -0.00018 0.00038 3.13983 D116 -0.00041 0.00000 0.00016 -0.00016 -0.00000 -0.00041 D117 -0.00030 -0.00001 -0.00039 0.00025 -0.00014 -0.00044 D118 -3.14138 0.00001 0.00011 0.00027 0.00038 -3.14100 D119 3.13826 -0.00001 -0.00068 0.00029 -0.00039 3.13786 D120 -0.00282 0.00001 -0.00019 0.00032 0.00013 -0.00269 D121 0.00145 0.00000 0.00013 -0.00008 0.00005 0.00150 D122 -3.14065 -0.00002 -0.00037 -0.00011 -0.00047 -3.14113 D123 3.14131 0.00002 0.00054 -0.00011 0.00043 -3.14144 D124 -0.00079 -0.00000 0.00004 -0.00013 -0.00009 -0.00089 Item Value Threshold Converged? Maximum Force 0.002644 0.000002 NO RMS Force 0.000481 0.000001 NO Maximum Displacement 0.125560 0.000006 NO RMS Displacement 0.031217 0.000004 NO Predicted change in Energy=-1.238958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766406 -1.763999 2.576608 2 9 0 -3.571304 -1.133556 1.745378 3 9 0 -7.052923 -1.119900 -1.406661 4 8 0 -0.881595 0.264914 -1.293297 5 7 0 -2.128370 2.065658 0.699748 6 7 0 1.555193 -1.018771 0.240650 7 7 0 -1.820641 2.772990 -0.423947 8 7 0 -3.482292 3.797457 0.719851 9 7 0 8.678707 0.991267 -1.644554 10 6 0 -1.570009 -0.216160 -0.153113 11 6 0 -0.890301 -1.572179 0.262470 12 6 0 -1.432396 0.819714 0.999619 13 6 0 -3.057136 -0.464550 -0.481765 14 6 0 -0.815337 -2.553797 -0.921919 15 6 0 0.482583 -1.394456 0.872158 16 6 0 -3.984002 -0.905854 0.468120 17 6 0 -3.551295 -0.256658 -1.776162 18 6 0 2.669828 -0.989075 1.063163 19 6 0 -5.324803 -1.133823 0.192325 20 6 0 -4.889580 -0.471062 -2.105479 21 6 0 -3.121357 2.691341 1.360790 22 6 0 2.428861 -1.361380 2.364420 23 6 0 -5.754033 -0.906637 -1.109620 24 6 0 3.966313 -0.572417 0.498411 25 6 0 -2.662320 3.797017 -0.364460 26 6 0 5.152512 -0.625409 1.254217 27 6 0 4.033126 -0.107739 -0.828131 28 6 0 6.364105 -0.224404 0.709744 29 6 0 5.239630 0.295096 -1.384567 30 6 0 6.416216 0.240284 -0.617327 31 6 0 7.663423 0.654385 -1.183925 32 1 0 -1.530311 -2.006870 1.034052 33 1 0 -0.374051 1.045782 1.143324 34 1 0 -1.845311 0.433436 1.930022 35 1 0 -0.166879 -2.160056 -1.705757 36 1 0 -1.808456 -2.729520 -1.341877 37 1 0 -0.412017 -3.512286 -0.584858 38 1 0 -1.062800 1.223719 -1.363986 39 1 0 -2.857505 0.075934 -2.538324 40 1 0 -6.002737 -1.474287 0.965285 41 1 0 -5.258761 -0.306772 -3.111236 42 1 0 -3.533532 2.318669 2.287576 43 1 0 3.117542 -1.416581 3.194455 44 1 0 -2.677887 4.563487 -1.126853 45 1 0 5.135749 -0.988001 2.275830 46 1 0 3.123986 -0.065603 -1.415145 47 1 0 7.270367 -0.271251 1.303252 48 1 0 5.276988 0.652715 -2.407728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461405 0.000000 3 F 8.799045 4.696510 0.000000 4 O 4.669964 4.292296 6.325808 0.000000 5 N 5.154474 3.662018 6.231850 2.961310 0.000000 6 N 2.575704 5.344002 8.764903 3.152583 4.826294 7 N 6.023323 4.799156 6.595233 2.815674 1.362978 8 N 7.240772 5.037313 6.438312 4.826515 2.198326 9 N 9.381589 12.886788 15.874439 9.594287 11.110490 10 C 3.912290 2.907072 5.696532 1.416110 2.499166 11 C 2.852492 3.095026 6.400661 2.407364 3.867543 12 C 3.741283 2.991045 6.414251 2.422530 1.458314 13 C 5.065736 2.381618 4.153460 2.433861 2.942878 14 C 3.919870 4.089855 6.418607 2.843844 5.068848 15 C 1.766994 4.155068 7.877325 3.050195 4.338109 16 C 5.267685 1.361453 3.602624 3.754759 3.510969 17 C 6.313574 3.629131 3.625344 2.762697 3.680760 18 C 2.552262 6.279971 10.032399 4.442747 5.699664 19 C 6.571511 2.342377 2.354432 4.889339 4.550971 20 C 7.455454 4.123815 2.364189 4.155146 4.682791 21 C 6.036802 3.870427 6.135271 4.236539 1.347026 22 C 1.723625 6.036316 10.207037 5.194502 5.940040 23 C 7.539195 3.600945 1.349382 5.014670 5.025314 24 C 3.997271 7.660645 11.196097 5.235796 6.644181 25 C 7.164562 5.439506 6.673804 4.063185 2.101249 26 C 4.720491 8.752396 12.501898 6.610065 7.782064 27 C 5.000691 8.093369 11.147182 4.950731 6.709851 28 C 6.098342 10.030527 13.612411 7.533378 8.795830 29 C 6.319851 9.458868 12.373745 6.121980 7.859179 30 C 6.792550 10.354728 13.560637 7.329092 8.836098 31 C 8.219430 11.747197 14.824592 8.554588 10.070706 32 H 2.777297 2.331162 6.102707 3.316382 4.129760 33 H 3.354074 3.915918 7.469936 2.608540 2.077148 34 H 3.473882 2.338506 6.376953 3.368521 2.063455 35 H 4.400743 4.955215 6.970580 2.561528 5.243144 36 H 4.787136 3.896906 5.486302 3.134975 5.221523 37 H 3.800007 4.590147 7.106371 3.871645 5.975746 38 H 5.272640 4.638695 6.432414 0.978334 2.470486 39 H 6.533040 4.508046 4.506907 2.343080 3.869851 40 H 6.964308 2.576142 2.618131 5.861067 5.254754 41 H 8.412949 5.207474 2.604951 4.774024 5.472784 42 H 5.936428 3.494748 6.152825 4.906458 2.135344 43 H 2.455662 6.849861 11.166765 6.241831 6.772676 44 H 8.100362 6.442376 7.177752 4.661769 3.142863 45 H 4.447899 8.724411 12.733494 7.107524 8.035938 46 H 4.937290 7.480398 10.231378 4.021041 6.049983 47 H 6.793471 10.884892 14.602071 8.572282 9.703691 48 H 7.143491 9.936364 12.496839 6.270605 8.154271 6 7 8 9 10 6 N 0.000000 7 N 5.120098 0.000000 8 N 6.985838 2.262496 0.000000 9 N 7.637977 10.719176 12.702559 0.000000 10 C 3.250557 3.011841 4.530785 10.426814 0.000000 11 C 2.507425 4.496354 5.980017 10.088306 1.572736 12 C 3.589116 2.447971 3.625920 10.452535 1.555880 13 C 4.701343 3.466111 4.448521 11.882823 1.543132 14 C 3.054061 5.443645 7.081418 10.160047 2.573934 15 C 1.300167 4.934809 6.534477 8.899548 2.579282 16 C 5.545014 4.360024 4.736688 12.977159 2.586304 17 C 5.542975 3.741980 4.761375 12.294209 2.561527 18 C 1.385576 6.043918 7.802393 6.881868 4.478051 19 C 6.881128 5.284139 5.290620 14.282451 3.880710 20 C 6.880364 4.771772 5.308786 13.654643 3.859567 21 C 6.073695 2.209936 1.328370 12.294871 3.626589 22 C 2.321869 6.551815 8.016230 7.788927 4.862146 23 C 7.433747 5.429675 5.535004 14.566818 4.347151 24 C 2.465597 6.747691 8.638666 5.407778 5.585899 25 C 6.430038 1.326873 1.359443 11.752862 4.164541 26 C 3.758026 7.936638 9.716333 4.842578 6.880433 27 C 2.848232 6.536709 8.609780 4.843117 5.644691 28 C 4.896601 8.789750 10.636118 3.518232 7.980900 29 C 4.235877 7.543884 9.631564 3.518451 6.938952 30 C 5.094201 8.619618 10.602924 2.595773 8.012717 31 C 6.491481 9.747488 11.735852 1.164676 9.331489 32 H 3.335591 5.005708 6.131816 10.972138 2.148855 33 H 2.966341 2.744488 4.172794 9.472468 2.168770 34 H 4.065256 3.318930 3.932030 11.128509 2.199367 35 H 2.838409 5.358443 7.236539 9.390366 2.856258 36 H 4.092089 5.578562 7.046550 11.131777 2.790519 37 H 3.281615 6.443199 8.034998 10.200305 3.520198 38 H 3.802302 1.964240 4.101274 9.748318 1.948519 39 H 5.328507 3.580473 4.985558 11.606931 2.726206 40 H 7.606241 6.120396 5.848433 15.114067 4.741600 41 H 7.627060 5.341079 5.888783 14.074412 4.729227 42 H 6.420555 3.239253 2.155738 12.898156 4.029608 43 H 3.365138 7.418288 8.767421 7.755018 5.883906 44 H 7.137971 2.105902 2.155037 11.916417 5.002059 45 H 4.118651 8.356148 9.979594 5.642647 7.173750 46 H 2.472104 5.787005 7.945084 5.659021 4.863023 47 H 5.860983 9.741511 11.511490 3.502418 8.959703 48 H 4.864106 7.668591 9.818153 3.502677 7.260826 11 12 13 14 15 11 C 0.000000 12 C 2.560939 0.000000 13 C 2.544779 2.546294 0.000000 14 C 1.540120 3.931113 3.095860 0.000000 15 C 1.512652 2.930177 3.902236 2.499476 0.000000 16 C 3.171319 3.125823 1.398611 3.832540 4.511359 17 C 3.601042 3.654213 1.401026 3.673151 4.957858 18 C 3.695354 4.483748 5.954834 4.305262 2.232680 19 C 4.456667 4.429318 2.458584 4.857277 5.852848 20 C 4.776387 4.822848 2.448334 4.726315 6.211209 21 C 4.935740 2.546767 3.654967 6.167655 5.469999 22 C 3.934396 4.639953 6.245097 4.769351 2.452741 23 C 5.097201 5.109376 2.804085 5.209518 6.562072 24 C 4.964060 5.597794 7.092335 5.367251 3.598862 25 C 5.688705 3.498251 4.281425 6.637390 6.194436 26 C 6.196413 6.746423 8.392725 6.638485 4.748225 27 C 5.251108 5.837189 7.107679 5.431353 4.141616 28 C 7.392088 7.871445 9.499324 7.722227 5.998975 29 C 6.616306 7.104612 8.380241 6.707672 5.529638 30 C 7.579199 8.034362 9.500504 7.758546 6.332372 31 C 8.956329 9.355700 10.801640 9.069203 7.745301 32 H 1.092661 2.828489 2.647195 2.153169 2.110214 33 H 2.810007 1.091720 3.481517 4.173360 2.600406 34 H 2.777636 1.088742 2.844576 4.256521 3.143144 35 H 2.177810 4.218960 3.567420 1.090841 2.766513 36 H 2.180912 4.268617 2.725634 1.092487 3.454448 37 H 2.170422 4.724189 4.036827 1.093151 2.721839 38 H 3.239160 2.426201 2.757887 3.811336 3.774041 39 H 3.798765 3.886025 2.135746 3.701176 4.994960 40 H 5.161447 5.113867 3.433669 5.624589 6.486480 41 H 5.662737 5.727929 3.433098 5.439323 7.072023 42 H 5.121174 2.884522 3.955061 6.436642 5.649768 43 H 4.968255 5.524514 7.248973 5.805630 3.512344 44 H 6.540037 4.482072 5.083417 7.359811 7.034323 45 H 6.380295 6.930879 8.660352 6.934893 4.877238 46 H 4.604201 5.232160 6.263915 4.685366 3.738264 47 H 8.328994 8.776131 10.482412 8.691376 6.893580 48 H 7.079235 7.526868 8.626426 7.043137 6.159130 16 17 18 19 20 16 C 0.000000 17 C 2.376024 0.000000 18 C 6.680902 6.877541 0.000000 19 C 1.387725 2.791001 8.043223 0.000000 20 C 2.762703 1.394785 8.212994 2.430756 0.000000 21 C 3.805368 4.326201 6.868179 4.566439 5.014222 22 C 6.702855 7.357112 1.374754 8.055376 8.621615 23 C 2.371133 2.391402 8.699955 1.389572 1.388791 24 C 7.957362 7.860522 1.474252 9.313093 9.231325 25 C 4.955505 4.383545 7.305928 5.631342 5.119408 26 C 9.174557 9.223635 2.516441 10.543255 10.590326 27 C 8.160368 7.644893 2.492454 9.469161 9.020993 28 C 10.373335 10.222325 3.789104 11.735644 11.603092 29 C 9.484204 8.816924 3.774170 10.776625 10.183693 30 C 10.519333 10.046946 4.286116 11.848849 11.425482 31 C 11.867017 11.267237 5.717197 13.182782 12.637000 32 H 2.748293 3.878777 4.321797 3.983576 4.847684 33 H 4.158910 4.507175 3.662276 5.492269 5.765895 34 H 2.916307 4.137923 4.812636 4.193179 5.135266 35 H 4.568282 3.883575 4.133403 5.591069 5.031539 36 H 3.366727 3.056327 5.372932 4.155083 3.895772 37 H 4.545473 4.676899 4.310492 5.513307 5.622268 38 H 4.052791 2.924724 4.971923 5.113196 4.250452 39 H 3.357322 1.082984 6.682542 3.873953 2.148462 40 H 2.155361 3.873979 8.686679 1.083041 3.416895 41 H 3.846518 2.168035 8.986304 3.406154 1.083897 42 H 3.729730 4.811090 7.135967 4.417967 5.377769 43 H 7.624019 8.397966 2.219373 8.964704 9.648695 44 H 5.844961 4.941482 8.014060 6.419170 5.585336 45 H 9.297549 9.613440 2.747968 10.667024 10.953096 46 H 7.401095 6.687766 2.683481 8.666435 8.053459 47 H 11.303140 11.251283 4.662389 12.673456 12.630268 48 H 9.821689 8.897438 4.641103 11.061191 10.232953 21 22 23 24 25 21 C 0.000000 22 C 6.945269 0.000000 23 C 5.096994 8.901432 0.000000 24 C 7.850534 2.543267 9.858123 0.000000 25 C 2.099934 7.744416 5.677880 7.985942 0.000000 26 C 8.914545 3.031910 11.163312 1.407523 9.124120 27 C 7.988295 3.786511 9.823745 1.407162 7.764735 28 C 9.944819 4.417784 12.272929 2.432115 9.939924 29 C 9.120586 4.969833 11.062567 2.433007 8.703154 30 C 10.044200 5.230214 12.234081 2.812007 9.753672 31 C 11.266599 6.637371 13.508161 4.243102 10.824445 32 H 4.971054 4.226297 4.862680 5.705913 6.076379 33 H 3.209805 3.891249 6.150764 4.676883 3.883154 34 H 2.655270 4.656030 5.129651 6.069285 4.152810 35 H 6.455131 4.893066 5.756972 4.945930 6.596440 36 H 6.197891 5.793385 4.352519 6.433328 6.654330 37 H 7.043512 4.625497 5.966734 5.383872 7.651036 38 H 3.716985 5.724984 5.158564 5.655670 3.190514 39 H 4.702452 7.351765 3.375872 7.497107 4.313959 40 H 5.080475 8.547642 2.165481 10.020643 6.380694 41 H 5.792771 9.497080 2.147464 9.909697 5.579191 42 H 1.080605 7.007053 5.184030 8.234510 3.158769 43 H 7.691633 1.079948 9.873699 2.949861 8.558872 44 H 3.144831 8.565741 6.275765 8.553618 1.081185 45 H 9.085960 2.733953 11.404176 2.167835 9.522469 46 H 7.369592 4.055533 8.922999 2.151296 7.035987 47 H 10.805933 5.074902 13.261246 3.413978 10.862335 48 H 9.428145 5.911159 11.216063 3.415328 8.780329 26 27 28 29 30 26 C 0.000000 27 C 2.420162 0.000000 28 C 1.387521 2.795019 0.000000 29 C 2.796087 1.388362 2.433200 0.000000 30 C 2.418481 2.417577 1.407042 1.405709 0.000000 31 C 3.726537 3.726456 2.458959 2.458478 1.431096 32 H 6.827667 6.166544 8.099641 7.548568 8.421642 33 H 5.774779 4.963915 6.870525 6.202191 7.060910 34 H 7.109669 6.515850 8.325644 7.823173 8.647493 35 H 6.277938 4.756288 7.227389 5.946535 7.091082 36 H 7.721533 6.423531 8.790650 7.669788 8.774391 37 H 6.533012 5.604411 7.642120 6.861255 7.791509 38 H 6.993165 5.294184 7.845784 6.370509 7.580259 39 H 8.890199 7.102063 9.781526 8.181857 9.472019 40 H 11.191231 10.286027 12.432469 11.620815 12.636250 41 H 11.293950 9.570337 12.235101 10.656446 11.950897 42 H 9.229452 8.535186 10.340212 9.723572 10.571454 43 H 2.920887 4.328113 4.258550 5.329216 5.306236 44 H 9.690680 8.182132 10.394932 8.998480 10.082282 45 H 1.084180 3.409577 2.131798 3.880159 3.393912 46 H 3.399088 1.083003 3.877982 2.146390 3.401303 47 H 2.147822 3.879337 1.084323 3.415993 2.163299 48 H 3.880585 2.149560 3.416109 1.084503 2.161823 31 32 33 34 35 31 C 0.000000 32 H 9.824787 0.000000 33 H 8.376769 3.266124 0.000000 34 H 10.008072 2.618602 1.777208 0.000000 35 H 8.337086 3.064142 4.293901 4.770977 0.000000 36 H 10.059436 2.498925 4.742009 4.550930 1.775239 37 H 9.106742 2.477443 4.874837 4.893635 1.773425 38 H 8.746629 4.050414 2.606269 3.476688 3.517017 39 H 10.623508 4.342970 4.545622 4.595482 3.596149 40 H 13.996938 4.504549 6.169648 4.674859 6.454610 41 H 13.100426 5.828814 6.617483 6.133011 5.597972 42 H 11.840310 4.928945 3.593309 2.555785 6.880410 43 H 6.642601 5.159295 4.739366 5.445297 5.945776 44 H 11.055633 7.011136 4.778662 5.205285 7.200439 45 H 4.588733 6.856856 5.981366 7.132690 6.733841 46 H 4.601992 5.606208 4.474059 6.011081 3.911647 47 H 2.682786 8.974229 7.758690 9.164333 8.242229 48 H 2.681934 8.078277 6.685709 8.342140 6.167667 36 37 38 39 40 36 H 0.000000 37 H 1.770831 0.000000 38 H 4.023007 4.843583 0.000000 39 H 3.225300 4.761488 2.432580 0.000000 40 H 4.948798 6.149189 6.091610 4.956909 0.000000 41 H 4.572192 6.336310 4.795975 2.498143 4.305184 42 H 6.452366 7.210739 4.542834 5.364344 4.715076 43 H 6.824044 5.579693 6.725015 8.413890 9.388931 44 H 7.347795 8.405119 3.717363 4.707722 7.203220 45 H 8.021389 6.732998 7.520769 9.391494 11.225857 46 H 5.606319 5.007227 4.381112 6.087676 9.536662 47 H 9.770610 8.549169 8.876416 10.837529 13.331797 48 H 7.923324 7.282504 6.450453 8.155961 11.963843 41 42 43 44 45 41 H 0.000000 42 H 6.246321 0.000000 43 H 10.543048 7.681881 0.000000 44 H 5.858166 4.174885 9.381999 0.000000 45 H 11.727335 9.278504 2.258476 10.171046 0.000000 46 H 8.556012 7.982321 4.803499 7.427874 4.303639 47 H 13.284126 11.153511 4.704719 11.324656 2.452801 48 H 10.602713 10.121588 6.350563 8.956272 4.964637 46 47 48 46 H 0.000000 47 H 4.962303 0.000000 48 H 2.477219 4.312615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2704863 0.0619815 0.0588192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2425636616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= -0.003102 -0.003556 0.002944 Rot= 1.000000 0.000092 0.000029 0.000021 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2058 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3168 596. Error on total polarization charges = 0.01091 SCF Done: E(RB3LYP) = -1795.44378075 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000210628 0.000031890 -0.000137480 2 9 0.000238408 0.000176008 0.000033335 3 9 0.000071612 0.000007047 0.000051841 4 8 0.000059597 0.000660708 0.000074838 5 7 -0.000079225 -0.000024228 -0.000381204 6 7 0.000172971 -0.000024730 0.000167041 7 7 0.000460112 -0.000293247 0.000123761 8 7 -0.000027975 -0.000176572 -0.000010282 9 7 -0.000339272 -0.000086518 0.000138195 10 6 0.000042672 -0.000265900 0.000334903 11 6 0.000011406 0.000199508 -0.000356960 12 6 -0.000323511 0.000041779 -0.000274242 13 6 0.000080248 0.000025080 -0.000322747 14 6 0.000040000 0.000142436 -0.000005144 15 6 0.000245574 -0.000095930 0.000146495 16 6 0.000130758 -0.000056619 0.000101837 17 6 0.000194548 -0.000015319 0.000220898 18 6 -0.000172508 0.000177997 -0.000261768 19 6 -0.000088792 0.000022249 -0.000178026 20 6 -0.000125822 -0.000075232 0.000106286 21 6 0.000375362 0.000563749 -0.000147632 22 6 0.000011139 -0.000099090 0.000082727 23 6 -0.000064606 0.000021957 -0.000086279 24 6 0.000057147 0.000028162 -0.000162241 25 6 -0.000215133 -0.000253894 0.000254777 26 6 -0.000133466 0.000105136 -0.000300221 27 6 -0.000164516 -0.000169450 0.000348065 28 6 -0.000246668 0.000051725 -0.000286188 29 6 0.000188128 -0.000089610 0.000391372 30 6 0.000011607 0.000009343 0.000037186 31 6 0.000617133 0.000152184 -0.000225360 32 1 -0.000078539 -0.000106207 0.000124820 33 1 0.000054708 -0.000116140 -0.000010236 34 1 -0.000237973 -0.000161425 0.000196962 35 1 -0.000030148 0.000068350 0.000104799 36 1 -0.000134742 0.000045836 -0.000035688 37 1 0.000026670 -0.000054918 0.000014510 38 1 -0.000327308 -0.000323488 0.000022590 39 1 0.000091871 -0.000037686 0.000006571 40 1 0.000020783 0.000001366 -0.000033818 41 1 0.000006829 -0.000003934 0.000062894 42 1 -0.000114496 -0.000003981 0.000023386 43 1 -0.000021358 0.000001156 -0.000046458 44 1 -0.000019870 0.000040647 0.000040683 45 1 -0.000035469 -0.000043865 0.000086080 46 1 -0.000170502 -0.000045209 0.000031208 47 1 0.000076328 0.000044115 -0.000094410 48 1 0.000076915 0.000004765 0.000028321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660708 RMS 0.000181029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616167 RMS 0.000161355 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= -1.02D-04 DEPred=-1.24D-04 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.2426D-01 3.7487D-01 Trust test= 8.25D-01 RLast= 1.25D-01 DXMaxT set to 3.75D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00235 0.00241 0.00508 0.00622 0.00806 Eigenvalues --- 0.00911 0.01100 0.01153 0.01400 0.01572 Eigenvalues --- 0.01589 0.01644 0.01655 0.01676 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02110 0.02114 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02253 0.02331 0.02428 Eigenvalues --- 0.02475 0.02501 0.02766 0.03665 0.04684 Eigenvalues --- 0.04827 0.04945 0.05415 0.05497 0.05606 Eigenvalues --- 0.05812 0.06600 0.06815 0.09353 0.12787 Eigenvalues --- 0.14242 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16015 0.16052 0.17008 Eigenvalues --- 0.17045 0.18435 0.19043 0.21684 0.22123 Eigenvalues --- 0.22431 0.22833 0.23190 0.23601 0.23827 Eigenvalues --- 0.23997 0.24057 0.24636 0.24822 0.24987 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25114 Eigenvalues --- 0.25384 0.25835 0.26970 0.27533 0.28021 Eigenvalues --- 0.28549 0.29298 0.31296 0.31926 0.34418 Eigenvalues --- 0.34479 0.34508 0.34585 0.34776 0.35046 Eigenvalues --- 0.35220 0.35366 0.35420 0.35438 0.35531 Eigenvalues --- 0.35565 0.35603 0.35641 0.35869 0.35899 Eigenvalues --- 0.36019 0.37520 0.40566 0.41105 0.41788 Eigenvalues --- 0.42285 0.42443 0.43142 0.44695 0.44761 Eigenvalues --- 0.45870 0.46096 0.46513 0.46616 0.46722 Eigenvalues --- 0.47080 0.47536 0.47625 0.48246 0.50299 Eigenvalues --- 0.51380 0.51918 0.53698 0.54537 0.57438 Eigenvalues --- 0.60054 0.64274 1.25242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.08601672D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.06265 0.29722 0.21754 0.54790 Iteration 1 RMS(Cart)= 0.01917137 RMS(Int)= 0.00007524 Iteration 2 RMS(Cart)= 0.00016757 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33913 -0.00019 0.00396 -0.00433 -0.00038 3.33876 R2 3.25718 0.00013 0.00343 -0.00335 0.00008 3.25726 R3 2.57277 0.00007 0.00298 -0.00299 -0.00000 2.57277 R4 2.54996 -0.00008 -0.00457 0.00463 0.00005 2.55002 R5 2.67606 -0.00009 -0.00470 0.00453 -0.00016 2.67590 R6 1.84878 -0.00026 -0.00059 0.00049 -0.00011 1.84868 R7 2.57565 -0.00031 -0.00071 0.00022 -0.00049 2.57517 R8 2.75581 -0.00028 -0.00258 0.00247 -0.00012 2.75570 R9 2.54551 -0.00001 0.00279 -0.00267 0.00012 2.54563 R10 2.45696 -0.00016 -0.00356 0.00350 -0.00006 2.45690 R11 2.61836 -0.00040 -0.00153 0.00104 -0.00048 2.61788 R12 2.50743 0.00008 0.00069 -0.00054 0.00015 2.50757 R13 2.51026 -0.00033 -0.00391 0.00350 -0.00041 2.50984 R14 2.56897 -0.00017 -0.00141 0.00117 -0.00024 2.56874 R15 2.20092 -0.00038 -0.00099 0.00088 -0.00012 2.20080 R16 2.97204 -0.00035 0.00195 -0.00309 -0.00114 2.97091 R17 2.94019 -0.00043 -0.00008 -0.00064 -0.00072 2.93947 R18 2.91610 -0.00054 -0.00069 0.00012 -0.00057 2.91553 R19 2.91041 -0.00020 -0.00037 0.00007 -0.00030 2.91011 R20 2.85850 -0.00005 -0.00084 0.00060 -0.00024 2.85826 R21 2.06483 0.00018 0.00148 -0.00120 0.00028 2.06511 R22 2.06305 0.00003 0.00020 -0.00010 0.00009 2.06315 R23 2.05742 0.00031 0.00075 -0.00045 0.00030 2.05772 R24 2.64299 -0.00028 -0.00134 0.00122 -0.00012 2.64287 R25 2.64756 -0.00036 -0.00045 0.00010 -0.00035 2.64720 R26 2.06139 -0.00007 -0.00073 0.00074 0.00001 2.06140 R27 2.06450 0.00013 0.00040 -0.00032 0.00009 2.06459 R28 2.06576 0.00006 0.00025 -0.00016 0.00009 2.06584 R29 2.62242 0.00007 -0.00047 0.00059 0.00012 2.62254 R30 2.63576 0.00012 -0.00064 0.00077 0.00013 2.63589 R31 2.04654 0.00004 0.00032 -0.00027 0.00005 2.04659 R32 2.59791 0.00013 -0.00031 0.00052 0.00020 2.59811 R33 2.78593 -0.00007 0.00025 -0.00040 -0.00015 2.78579 R34 2.62591 -0.00005 0.00080 -0.00093 -0.00013 2.62578 R35 2.04665 -0.00004 -0.00005 -0.00001 -0.00006 2.04659 R36 2.62443 -0.00006 0.00054 -0.00065 -0.00011 2.62433 R37 2.04827 -0.00006 0.00006 -0.00016 -0.00010 2.04817 R38 2.04205 0.00006 0.00053 -0.00051 0.00002 2.04207 R39 2.04081 -0.00005 -0.00005 -0.00004 -0.00009 2.04072 R40 2.65983 -0.00020 -0.00179 0.00161 -0.00017 2.65966 R41 2.65915 -0.00047 -0.00087 0.00028 -0.00059 2.65856 R42 2.04314 0.00000 -0.00004 -0.00005 -0.00009 2.04306 R43 2.62203 0.00012 0.00002 0.00015 0.00017 2.62221 R44 2.04880 0.00010 0.00102 -0.00094 0.00008 2.04889 R45 2.62362 0.00024 0.00017 0.00011 0.00028 2.62391 R46 2.04658 0.00012 0.00047 -0.00027 0.00020 2.04678 R47 2.65892 -0.00031 -0.00107 0.00070 -0.00037 2.65855 R48 2.04907 0.00001 0.00039 -0.00040 -0.00001 2.04907 R49 2.65640 -0.00019 -0.00093 0.00073 -0.00020 2.65621 R50 2.04941 -0.00002 0.00038 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Maximum Force 0.000616 0.000002 NO RMS Force 0.000161 0.000001 NO Maximum Displacement 0.145531 0.000006 NO RMS Displacement 0.019203 0.000004 NO Predicted change in Energy=-4.271667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762045 -1.779734 2.571723 2 9 0 -3.579717 -1.116954 1.754780 3 9 0 -7.058494 -1.126309 -1.400780 4 8 0 -0.887922 0.263347 -1.288134 5 7 0 -2.109968 2.063744 0.700238 6 7 0 1.549654 -1.021434 0.239433 7 7 0 -1.778859 2.765758 -0.419829 8 7 0 -3.437121 3.816734 0.706739 9 7 0 8.664386 1.019019 -1.642103 10 6 0 -1.575221 -0.223676 -0.149910 11 6 0 -0.894174 -1.580599 0.258188 12 6 0 -1.436794 0.807029 1.006839 13 6 0 -3.062261 -0.471197 -0.478196 14 6 0 -0.816401 -2.554196 -0.932421 15 6 0 0.478141 -1.403374 0.868985 16 6 0 -3.990924 -0.901364 0.474945 17 6 0 -3.554402 -0.274612 -1.774925 18 6 0 2.663768 -0.992365 1.062245 19 6 0 -5.332035 -1.128844 0.199934 20 6 0 -4.892923 -0.489098 -2.103514 21 6 0 -3.099730 2.705340 1.350911 22 6 0 2.423379 -1.371133 2.361857 23 6 0 -5.759402 -0.913054 -1.104486 24 6 0 3.958718 -0.569271 0.498966 25 6 0 -2.605444 3.802536 -0.368369 26 6 0 5.145597 -0.620424 1.253661 27 6 0 4.023138 -0.100038 -0.825761 28 6 0 6.355468 -0.213169 0.709766 29 6 0 5.228032 0.309082 -1.381475 30 6 0 6.405433 0.256163 -0.615544 31 6 0 7.650963 0.676615 -1.181604 32 1 0 -1.533827 -2.021153 1.026947 33 1 0 -0.376920 1.017080 1.163386 34 1 0 -1.866574 0.424923 1.931493 35 1 0 -0.168815 -2.153300 -1.713355 36 1 0 -1.809016 -2.729620 -1.353810 37 1 0 -0.410473 -3.513843 -0.601692 38 1 0 -1.071806 1.221906 -1.354308 39 1 0 -2.858820 0.048373 -2.539615 40 1 0 -6.011539 -1.460304 0.975382 41 1 0 -5.260648 -0.333763 -3.111169 42 1 0 -3.527935 2.339098 2.272994 43 1 0 3.111824 -1.427866 3.191923 44 1 0 -2.600875 4.569277 -1.130570 45 1 0 5.130800 -0.986589 2.274076 46 1 0 3.113286 -0.059434 -1.411970 47 1 0 7.262401 -0.258675 1.302345 48 1 0 5.263602 0.670180 -2.403439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467390 0.000000 3 F 8.795941 4.696758 0.000000 4 O 4.668519 4.290724 6.326120 0.000000 5 N 5.150072 3.659107 6.251290 2.947617 0.000000 6 N 2.575834 5.349379 8.763648 3.150541 4.808690 7 N 6.005587 4.800778 6.632119 2.794599 1.362720 8 N 7.240968 5.045791 6.479942 4.806713 2.198716 9 N 9.382768 12.884847 15.870402 9.588688 11.075410 10 C 3.910424 2.905821 5.696114 1.416024 2.498198 11 C 2.852221 3.109163 6.399797 2.406510 3.867143 12 C 3.738328 2.975441 6.413886 2.421518 1.458253 13 C 5.063556 2.381375 4.153338 2.433784 2.953217 14 C 3.920499 4.113713 6.420432 2.840809 5.065990 15 C 1.766795 4.163278 7.875879 3.049139 4.329860 16 C 5.268655 1.361451 3.602629 3.754146 3.518610 17 C 6.307968 3.628912 3.625471 2.763418 3.698747 18 C 2.552454 6.283011 10.030295 4.440225 5.679736 19 C 6.571670 2.342713 2.354348 4.889036 4.563402 20 C 7.449983 4.123729 2.364228 4.155845 4.703495 21 C 6.043144 3.873427 6.158340 4.221372 1.347090 22 C 1.723667 6.039066 10.204083 5.192175 5.925419 23 C 7.536241 3.601112 1.349411 5.014873 5.043483 24 C 3.997532 7.661921 11.193672 5.232294 6.618325 25 C 7.151633 5.445949 6.722280 4.040013 2.100194 26 C 4.721950 8.753787 12.499673 6.606446 7.755918 27 C 4.999900 8.093004 11.143898 4.946145 6.680240 28 C 6.099786 10.030792 13.609652 7.528969 8.766301 29 C 6.319490 9.457596 12.370103 6.116837 7.826788 30 C 6.793480 10.354087 13.557476 7.324306 8.804015 31 C 8.220602 11.745954 14.821158 8.549544 10.036993 32 H 2.777705 2.352229 6.100537 3.315981 4.138243 33 H 3.332090 3.893810 7.470776 2.615184 2.076889 34 H 3.489993 2.311595 6.361320 3.368956 2.064210 35 H 4.400903 4.973553 6.972811 2.556973 5.232299 36 H 4.787739 3.924207 5.489065 3.132184 5.223602 37 H 3.801644 4.619756 7.108801 3.868633 5.974343 38 H 5.271297 4.628857 6.430918 0.978278 2.451046 39 H 6.525214 4.507717 4.507116 2.344537 3.888335 40 H 6.966476 2.576646 2.617979 5.860540 5.264682 41 H 8.405887 5.207339 2.604959 4.775011 5.495603 42 H 5.954657 3.495072 6.162022 4.894899 2.135419 43 H 2.455589 6.851187 11.163298 6.239317 6.757732 44 H 8.082459 6.451093 7.237616 4.636816 3.141742 45 H 4.450133 8.726957 12.731967 7.104695 8.013128 46 H 4.935339 7.479502 10.227584 4.016117 6.020938 47 H 6.795555 10.885443 14.599580 8.568014 9.674578 48 H 7.142712 9.934231 12.492668 6.265036 8.120614 6 7 8 9 10 6 N 0.000000 7 N 5.084925 0.000000 8 N 6.963776 2.263523 0.000000 9 N 7.636952 10.658632 12.640836 0.000000 10 C 3.248515 3.008495 4.530500 10.422115 0.000000 11 C 2.507053 4.487003 5.983225 10.086387 1.572135 12 C 3.584838 2.447246 3.626251 10.444888 1.555501 13 C 4.699736 3.482586 4.464408 11.878118 1.542831 14 C 3.053001 5.430560 7.081226 10.156615 2.572830 15 C 1.300137 4.912918 6.527260 8.898774 2.578009 16 C 5.546881 4.375115 4.756140 12.974075 2.585600 17 C 5.537759 3.772623 4.786598 12.287795 2.561333 18 C 1.385320 6.004745 7.776545 6.882339 4.475402 19 C 6.882641 5.308209 5.320365 14.279573 3.880125 20 C 6.876015 4.808979 5.343881 13.648734 3.859296 21 C 6.061436 2.209948 1.328151 12.255458 3.627083 22 C 2.321717 6.520004 7.999927 7.790680 4.859468 23 C 7.432373 5.463253 5.571752 14.562541 4.346703 24 C 2.464832 6.699731 8.601084 5.408341 5.582558 25 C 6.395698 1.326951 1.359317 11.678161 4.161666 26 C 3.757695 7.887642 9.677321 4.843046 6.877268 27 C 2.846354 6.483883 8.564176 4.843541 5.640362 28 C 4.895953 8.735976 10.589378 3.518619 7.977153 29 C 4.234156 7.487092 9.578577 3.518589 6.934322 30 C 5.093312 8.562652 10.549975 2.595890 8.008614 31 C 6.490661 9.688466 11.677833 1.164614 9.327239 32 H 3.335787 5.006767 6.148657 10.971328 2.148867 33 H 2.953120 2.744063 4.172699 9.466573 2.167982 34 H 4.077454 3.319024 3.933322 11.136636 2.199501 35 H 2.836836 5.335033 7.223571 9.385847 2.854082 36 H 4.091086 5.574263 7.053462 11.127783 2.789944 37 H 3.280502 6.429537 8.038031 10.197174 3.519367 38 H 3.800611 1.938209 4.071333 9.742558 1.947744 39 H 5.319985 3.611647 5.007374 11.598791 2.726230 40 H 7.609591 6.141807 5.877663 15.112282 4.740934 41 H 7.621001 5.382676 5.926913 14.067507 4.729012 42 H 6.419537 3.239229 2.155183 12.873356 4.031298 43 H 3.364930 7.385798 8.750465 7.757964 5.881012 44 H 7.096467 2.105597 2.154375 11.822525 4.998605 45 H 4.118930 8.311475 9.946744 5.643151 7.171364 46 H 2.469316 5.735778 7.900724 5.659570 4.858175 47 H 5.860637 9.688006 11.464880 3.502547 8.956217 48 H 4.862072 7.610678 9.760973 3.502378 7.255816 11 12 13 14 15 11 C 0.000000 12 C 2.560406 0.000000 13 C 2.544334 2.545846 0.000000 14 C 1.539964 3.929815 3.096626 0.000000 15 C 1.512525 2.927774 3.901064 2.499058 0.000000 16 C 3.177767 3.118508 1.398548 3.845794 4.514401 17 C 3.593879 3.659566 1.400840 3.661006 4.952350 18 C 3.694791 4.478336 5.952477 4.304600 2.232318 19 C 4.461175 4.423980 2.458502 4.868758 5.855009 20 C 4.770640 4.826911 2.448122 4.717427 6.206447 21 C 4.942449 2.547024 3.665709 6.171703 5.469456 22 C 3.933886 4.634803 6.242439 4.769495 2.452276 23 C 5.096365 5.108945 2.803934 5.211162 6.560636 24 C 4.962995 5.591394 7.089331 5.365683 3.598203 25 C 5.683235 3.497142 4.299481 6.627735 6.175843 26 C 6.196107 6.739912 8.389907 6.638061 4.748277 27 C 5.248521 5.830270 7.103622 5.427283 4.139789 28 C 7.391286 7.864376 9.495865 7.720938 5.998743 29 C 6.613683 7.097316 8.375781 6.703370 5.527978 30 C 7.577689 8.027210 9.496586 7.755863 6.331721 31 C 8.954741 9.348456 10.797473 9.066227 7.744718 32 H 1.092810 2.829917 2.646494 2.153592 2.110596 33 H 2.799084 1.091770 3.481496 4.164080 2.583873 34 H 2.787047 1.088899 2.835366 4.263803 3.157417 35 H 2.177410 4.215539 3.567509 1.090845 2.765758 36 H 2.180761 4.268383 2.727233 1.092532 3.454103 37 H 2.170436 4.723414 4.037936 1.093198 2.721508 38 H 3.238168 2.424944 2.756099 3.808171 3.773257 39 H 3.786963 3.895517 2.135601 3.678031 4.986124 40 H 5.168777 5.105887 3.433579 5.641434 6.490802 41 H 5.654491 5.734218 3.432833 5.424814 7.065366 42 H 5.134215 2.885005 3.960259 6.447591 5.659150 43 H 4.967711 5.518991 7.245986 5.806013 3.511827 44 H 6.531650 4.480861 5.103414 7.346255 7.010786 45 H 6.380985 6.925045 8.658342 6.936008 4.878035 46 H 4.600338 5.225383 6.259303 4.679342 3.735361 47 H 8.328714 8.769210 10.479225 8.690836 6.893789 48 H 7.075909 7.519577 8.621445 7.037537 6.157031 16 17 18 19 20 16 C 0.000000 17 C 2.375981 0.000000 18 C 6.681176 6.872433 0.000000 19 C 1.387788 2.791014 8.043324 0.000000 20 C 2.762610 1.394853 8.208464 2.430631 0.000000 21 C 3.817048 4.342544 6.853777 4.583547 5.035179 22 C 6.702567 7.351816 1.374861 8.054754 8.616600 23 C 2.371129 2.391468 8.697747 1.389504 1.388733 24 C 7.956612 7.855213 1.474174 9.312391 9.226640 25 C 4.975681 4.416113 7.266521 5.663548 5.163469 26 C 9.173949 9.218563 2.516835 10.542751 10.585828 27 C 8.158379 7.638750 2.491727 9.467299 9.015551 28 C 10.371913 10.216799 3.789465 11.734399 11.598146 29 C 9.481593 8.810598 3.773723 10.774205 10.178023 30 C 10.517284 10.041125 4.286474 11.846999 11.420259 31 C 11.864556 11.261308 5.717733 13.180537 12.631623 32 H 2.756076 3.870867 4.321973 3.988301 4.840506 33 H 4.149144 4.516473 3.646077 5.485106 5.773689 34 H 2.897142 4.132269 4.825795 4.173955 5.125963 35 H 4.578702 3.872397 4.132221 5.600805 5.023842 36 H 3.383428 3.041509 5.372259 4.169924 3.884904 37 H 4.561121 4.664052 4.310162 5.527440 5.612211 38 H 4.046689 2.929124 4.969631 5.107959 4.253208 39 H 3.357266 1.083007 6.674991 3.873986 2.148636 40 H 2.155397 3.873962 8.688352 1.083010 3.416744 41 H 3.846373 2.168023 8.980396 3.405974 1.083845 42 H 3.734693 4.818488 7.134545 4.424813 5.386623 43 H 7.622873 8.392743 2.219447 8.963267 9.643594 44 H 5.868375 4.978721 7.965975 6.457403 5.638019 45 H 9.297848 9.609061 2.748602 10.667390 10.949238 46 H 7.398587 6.681025 2.682195 8.664024 8.047498 47 H 11.301989 11.246025 4.662980 12.672503 12.625564 48 H 9.818406 8.890718 4.640492 11.058099 10.226871 21 22 23 24 25 21 C 0.000000 22 C 6.938615 0.000000 23 C 5.118164 8.898499 0.000000 24 C 7.827553 2.543740 9.855511 0.000000 25 C 2.098590 7.714275 5.720674 7.934305 0.000000 26 C 8.891321 3.033502 11.160891 1.407432 9.070402 27 C 7.958850 3.786267 9.820223 1.406851 7.705673 28 C 9.916125 4.419458 12.269940 2.432212 9.878573 29 C 9.086232 4.970084 11.058663 2.432842 8.636779 30 C 10.010672 5.231612 12.230672 2.812452 9.686783 31 C 11.229727 6.639053 13.504476 4.243727 10.752982 32 H 4.989664 4.226582 4.860697 5.705680 6.083635 33 H 3.209219 3.870603 6.151404 4.664303 3.882185 34 H 2.656700 4.670624 5.114827 6.080673 4.152537 35 H 6.448749 4.892710 5.758784 4.943687 6.574049 36 H 6.206468 5.793517 4.355183 6.431690 6.653905 37 H 7.051454 4.626505 5.968915 5.382544 7.642103 38 H 3.692053 5.722766 5.156939 5.652354 3.159710 39 H 4.717384 7.344457 3.375991 7.489545 4.344221 40 H 5.096297 8.548574 2.165389 10.021324 6.411289 41 H 5.815142 9.490755 2.147349 9.903800 5.628680 42 H 1.080616 7.013690 5.192621 8.225312 3.157442 43 H 7.684798 1.079900 9.870299 2.950667 8.527598 44 H 3.143384 8.528109 6.327157 8.490484 1.081140 45 H 9.067756 2.736002 11.402482 2.167706 9.474582 46 H 7.340236 4.054417 8.918958 2.150899 6.979097 47 H 10.777825 5.077033 13.258522 3.414119 10.800884 48 H 9.390546 5.911166 11.211625 3.415101 8.710629 26 27 28 29 30 26 C 0.000000 27 C 2.419651 0.000000 28 C 1.387612 2.794710 0.000000 29 C 2.795482 1.388512 2.432519 0.000000 30 C 2.418578 2.417933 1.406846 1.405605 0.000000 31 C 3.726886 3.727054 2.459126 2.458786 1.431275 32 H 6.828481 6.164663 8.100024 7.546736 8.421152 33 H 5.760883 4.956326 6.858888 6.196214 7.052936 34 H 7.121991 6.524319 8.336772 7.830876 8.656904 35 H 6.276613 4.751440 7.225088 5.941331 7.087414 36 H 7.721027 6.419311 8.789179 7.665149 8.771380 37 H 6.533309 5.600105 7.641487 6.856788 7.789076 38 H 6.989405 5.290119 7.841189 6.365685 7.575456 39 H 8.882957 7.093706 9.773944 8.173519 9.464227 40 H 11.192164 10.285387 12.432569 11.619529 12.635604 41 H 11.288218 9.563807 12.228992 10.649765 11.944606 42 H 9.221062 8.518825 10.326636 9.702735 10.552444 43 H 2.923194 4.328442 4.261200 5.330225 5.308543 44 H 9.624208 8.110052 10.318658 8.916501 9.999089 45 H 1.084225 3.409087 2.131914 3.879597 3.393969 46 H 3.398615 1.083107 3.877775 2.146831 3.401783 47 H 2.148044 3.879024 1.084319 3.415245 2.162811 48 H 3.879944 2.149665 3.415337 1.084467 2.161425 31 32 33 34 35 31 C 0.000000 32 H 9.824257 0.000000 33 H 8.370293 3.253906 0.000000 34 H 10.016898 2.629108 1.777556 0.000000 35 H 8.333073 3.064307 4.286053 4.776456 0.000000 36 H 10.056008 2.499131 4.735497 4.554961 1.775296 37 H 9.104009 2.478410 4.862704 4.904196 1.773491 38 H 8.741503 4.049848 2.619848 3.473230 3.512310 39 H 10.615763 4.331156 4.561846 4.595340 3.572981 40 H 13.995820 4.512994 6.158060 4.652844 6.468924 41 H 13.094037 5.818977 6.629283 6.125666 5.584923 42 H 11.818031 4.953876 3.592750 2.557500 6.881591 43 H 6.645327 5.159572 4.718480 5.459483 5.945637 44 H 10.966112 7.016212 4.777689 5.204911 7.172697 45 H 4.589029 6.858783 5.965174 7.146536 6.733998 46 H 4.602755 5.602885 4.469103 6.017671 3.904778 47 H 2.682489 8.975289 7.746360 9.176128 8.240572 48 H 2.681868 8.075635 6.682670 8.348126 6.161121 36 37 38 39 40 36 H 0.000000 37 H 1.771048 0.000000 38 H 4.019706 4.840570 0.000000 39 H 3.197728 4.737017 2.444494 0.000000 40 H 4.969658 6.170586 6.084626 4.956910 0.000000 41 H 4.554361 6.319382 4.801361 2.498296 4.304978 42 H 6.465314 7.227677 4.520841 5.371811 4.720968 43 H 6.824435 5.581164 6.722519 8.407044 9.388815 44 H 7.345118 8.391328 3.686868 4.742416 7.240408 45 H 8.022516 6.735188 7.517642 9.384924 11.227766 46 H 5.600208 5.000637 4.377232 6.078590 9.535425 47 H 9.769920 8.549531 8.871806 10.830238 13.332228 48 H 7.917215 7.276501 6.445345 8.147326 11.961781 41 42 43 44 45 41 H 0.000000 42 H 6.255853 0.000000 43 H 10.536808 7.689008 0.000000 44 H 5.919203 4.173415 9.342622 0.000000 45 H 11.722169 9.275445 2.261290 10.111283 0.000000 46 H 8.548995 7.964781 4.802962 7.359061 4.303129 47 H 13.278235 11.141003 4.707952 11.247773 2.453130 48 H 10.595689 10.096804 6.351381 8.869788 4.964038 46 47 48 46 H 0.000000 47 H 4.962092 0.000000 48 H 2.477743 4.311706 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697176 0.0621569 0.0589154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8091258032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= 0.000259 0.000765 0.000800 Rot= 1.000000 -0.000092 -0.000093 -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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2273 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3143 1908. Error on total polarization charges = 0.01091 SCF Done: E(RB3LYP) = -1795.44379919 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000107792 0.000029030 -0.000155390 2 9 0.000149477 -0.000153357 -0.000007616 3 9 0.000086634 0.000024637 0.000047356 4 8 -0.000000421 -0.000304612 0.000045211 5 7 -0.000252510 -0.000433160 0.000099318 6 7 0.000027390 -0.000125163 0.000151114 7 7 -0.000292067 0.000474085 0.000409298 8 7 0.000405714 -0.000290908 -0.000275232 9 7 -0.000217969 -0.000065822 0.000103016 10 6 0.000078288 0.000028906 0.000025285 11 6 -0.000010274 0.000067815 -0.000236848 12 6 0.000054782 0.000099289 0.000014567 13 6 0.000080565 0.000102349 -0.000205921 14 6 -0.000014236 0.000010416 -0.000020495 15 6 0.000138052 -0.000160968 0.000157052 16 6 0.000016845 -0.000035079 0.000052683 17 6 0.000097462 -0.000058911 0.000075900 18 6 -0.000091818 0.000170968 -0.000052013 19 6 -0.000001474 0.000028353 -0.000047503 20 6 -0.000067501 -0.000056657 0.000070560 21 6 0.000282712 0.000099581 0.000194829 22 6 0.000105242 -0.000079485 0.000027108 23 6 -0.000091925 -0.000017602 -0.000110265 24 6 0.000099220 -0.000004341 -0.000041599 25 6 -0.000261908 0.000437392 -0.000390081 26 6 -0.000047600 0.000076724 -0.000176405 27 6 -0.000066925 -0.000049480 0.000064169 28 6 -0.000197812 -0.000002999 -0.000111480 29 6 0.000077419 -0.000064919 0.000243414 30 6 0.000005399 0.000007342 -0.000009995 31 6 0.000355449 0.000112382 -0.000157577 32 1 -0.000103405 -0.000112424 0.000168434 33 1 -0.000050891 0.000033800 -0.000028845 34 1 -0.000056453 -0.000020833 -0.000009611 35 1 -0.000049970 0.000043783 0.000129380 36 1 -0.000099873 0.000025705 -0.000027190 37 1 -0.000009160 -0.000037279 0.000009939 38 1 -0.000014815 0.000165584 -0.000121922 39 1 0.000098595 0.000053868 0.000041360 40 1 0.000001221 0.000003117 -0.000015184 41 1 -0.000007793 0.000000898 0.000026696 42 1 -0.000050717 -0.000053214 0.000042000 43 1 0.000022571 -0.000012781 -0.000031910 44 1 -0.000012222 0.000057516 -0.000026536 45 1 -0.000023248 -0.000027746 0.000077041 46 1 -0.000069874 -0.000020564 0.000029083 47 1 0.000049663 0.000021772 -0.000036842 48 1 0.000037952 0.000012991 -0.000008351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474085 RMS 0.000138289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522068 RMS 0.000121543 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= -1.84D-05 DEPred=-4.27D-05 R= 4.32D-01 Trust test= 4.32D-01 RLast= 7.23D-02 DXMaxT set to 3.75D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00290 0.00613 0.00716 0.00834 Eigenvalues --- 0.00953 0.01096 0.01154 0.01437 0.01571 Eigenvalues --- 0.01604 0.01646 0.01655 0.01702 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02091 Eigenvalues --- 0.02105 0.02114 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02255 0.02350 0.02426 Eigenvalues --- 0.02472 0.02500 0.02887 0.03726 0.04744 Eigenvalues --- 0.04841 0.05084 0.05484 0.05495 0.05602 Eigenvalues --- 0.05803 0.06646 0.07193 0.09317 0.12814 Eigenvalues --- 0.14561 0.15896 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16012 0.16112 0.16896 Eigenvalues --- 0.17134 0.18437 0.19110 0.21843 0.22253 Eigenvalues --- 0.22362 0.22667 0.23008 0.23412 0.23630 Eigenvalues --- 0.23956 0.24122 0.24606 0.24732 0.24870 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25037 Eigenvalues --- 0.25496 0.26803 0.27117 0.27897 0.28535 Eigenvalues --- 0.29290 0.31041 0.31801 0.32959 0.34360 Eigenvalues --- 0.34421 0.34523 0.34630 0.34870 0.35058 Eigenvalues --- 0.35218 0.35361 0.35417 0.35438 0.35523 Eigenvalues --- 0.35550 0.35604 0.35640 0.35866 0.35962 Eigenvalues --- 0.36017 0.38792 0.40411 0.41091 0.41749 Eigenvalues --- 0.42081 0.42417 0.43091 0.44256 0.44740 Eigenvalues --- 0.45801 0.46091 0.46456 0.46679 0.46968 Eigenvalues --- 0.47088 0.47533 0.47588 0.48166 0.50707 Eigenvalues --- 0.51221 0.52261 0.53544 0.54287 0.57946 Eigenvalues --- 0.60363 0.64358 1.25145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.48958433D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51570 0.28583 0.14481 0.06559 -0.01194 Iteration 1 RMS(Cart)= 0.01439198 RMS(Int)= 0.00002257 Iteration 2 RMS(Cart)= 0.00006805 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33876 -0.00013 0.00034 -0.00088 -0.00054 3.33822 R2 3.25726 0.00013 0.00001 0.00038 0.00039 3.25765 R3 2.57277 0.00006 0.00004 0.00007 0.00011 2.57288 R4 2.55002 -0.00010 -0.00011 -0.00002 -0.00013 2.54988 R5 2.67590 0.00001 0.00019 -0.00038 -0.00019 2.67571 R6 1.84868 0.00017 0.00001 0.00013 0.00014 1.84881 R7 2.57517 0.00033 0.00055 -0.00054 0.00001 2.57518 R8 2.75570 0.00034 -0.00004 0.00054 0.00050 2.75619 R9 2.54563 -0.00014 -0.00019 0.00017 -0.00002 2.54561 R10 2.45690 -0.00011 0.00001 -0.00022 -0.00021 2.45669 R11 2.61788 -0.00013 0.00046 -0.00106 -0.00060 2.61728 R12 2.50757 0.00002 -0.00017 0.00035 0.00017 2.50775 R13 2.50984 0.00016 0.00045 -0.00069 -0.00024 2.50960 R14 2.56874 -0.00027 0.00026 -0.00083 -0.00057 2.56817 R15 2.20080 -0.00025 0.00009 -0.00033 -0.00024 2.20056 R16 2.97091 0.00011 0.00126 -0.00185 -0.00059 2.97031 R17 2.93947 0.00025 0.00060 -0.00059 0.00002 2.93949 R18 2.91553 -0.00032 0.00029 -0.00143 -0.00114 2.91439 R19 2.91011 -0.00011 0.00023 -0.00073 -0.00049 2.90962 R20 2.85826 0.00010 0.00031 -0.00032 -0.00001 2.85824 R21 2.06511 0.00023 -0.00026 0.00085 0.00059 2.06570 R22 2.06315 -0.00005 -0.00011 0.00011 -0.00001 2.06314 R23 2.05772 0.00002 -0.00019 0.00053 0.00035 2.05807 R24 2.64287 -0.00008 -0.00000 -0.00022 -0.00022 2.64265 R25 2.64720 -0.00020 0.00029 -0.00086 -0.00058 2.64663 R26 2.06140 -0.00011 -0.00007 -0.00013 -0.00020 2.06120 R27 2.06459 0.00010 -0.00002 0.00028 0.00026 2.06484 R28 2.06584 0.00003 -0.00008 0.00022 0.00014 2.06599 R29 2.62254 0.00002 -0.00013 0.00024 0.00011 2.62265 R30 2.63589 0.00007 -0.00011 0.00030 0.00019 2.63608 R31 2.04659 0.00005 -0.00003 0.00015 0.00012 2.04671 R32 2.59811 0.00000 -0.00021 0.00039 0.00018 2.59829 R33 2.78579 0.00000 0.00016 -0.00028 -0.00012 2.78567 R34 2.62578 0.00002 0.00016 -0.00023 -0.00007 2.62571 R35 2.04659 -0.00001 0.00005 -0.00013 -0.00007 2.04652 R36 2.62433 -0.00004 0.00013 -0.00026 -0.00013 2.62419 R37 2.04817 -0.00002 0.00009 -0.00021 -0.00012 2.04805 R38 2.04207 0.00007 0.00001 0.00013 0.00015 2.04222 R39 2.04072 -0.00001 0.00009 -0.00018 -0.00009 2.04063 R40 2.65966 -0.00013 0.00013 -0.00048 -0.00035 2.65931 R41 2.65856 -0.00016 0.00056 -0.00129 -0.00072 2.65784 R42 2.04306 0.00006 0.00013 -0.00009 0.00004 2.04310 R43 2.62221 0.00000 -0.00018 0.00032 0.00014 2.62235 R44 2.04889 0.00008 -0.00005 0.00028 0.00023 2.04912 R45 2.62391 0.00008 -0.00027 0.00063 0.00035 2.62426 R46 2.04678 0.00004 -0.00019 0.00043 0.00024 2.04702 R47 2.65855 -0.00012 0.00034 -0.00084 -0.00049 2.65806 R48 2.04907 0.00002 0.00002 0.00002 0.00004 2.04910 R49 2.65621 -0.00010 0.00017 -0.00049 -0.00032 2.65589 R50 2.04935 0.00001 0.00008 -0.00011 -0.00003 2.04932 R51 2.70472 0.00015 -0.00029 0.00084 0.00054 2.70526 A1 1.55784 0.00001 0.00031 -0.00049 -0.00017 1.55766 A2 1.87564 0.00019 0.00068 -0.00055 0.00013 1.87577 A3 2.09972 0.00052 0.00024 0.00067 0.00091 2.10064 A4 1.90729 -0.00038 -0.00017 -0.00061 -0.00078 1.90650 A5 2.27586 -0.00014 -0.00006 0.00001 -0.00005 2.27581 A6 1.96207 0.00012 0.00026 -0.00010 0.00015 1.96223 A7 1.79187 0.00048 0.00132 -0.00087 0.00045 1.79232 A8 1.79204 0.00040 0.00171 -0.00177 -0.00006 1.79198 A9 1.87051 0.00004 0.00094 -0.00124 -0.00030 1.87021 A10 1.90357 -0.00000 0.00049 0.00020 0.00069 1.90426 A11 1.93046 0.00002 -0.00064 0.00061 -0.00003 1.93043 A12 1.91806 0.00023 0.00011 0.00132 0.00143 1.91948 A13 1.91166 -0.00034 -0.00068 -0.00095 -0.00163 1.91003 A14 1.92870 0.00006 -0.00018 0.00005 -0.00013 1.92857 A15 1.94643 -0.00025 0.00027 -0.00165 -0.00138 1.94505 A16 1.97875 0.00026 0.00099 -0.00040 0.00060 1.97935 A17 1.85146 0.00001 -0.00050 0.00103 0.00053 1.85200 A18 1.91821 0.00002 0.00033 -0.00035 -0.00002 1.91819 A19 1.89502 0.00003 -0.00078 0.00075 -0.00003 1.89499 A20 1.86944 -0.00007 -0.00047 0.00084 0.00036 1.86981 A21 1.95369 0.00052 0.00044 0.00076 0.00120 1.95489 A22 1.88861 -0.00010 -0.00039 0.00070 0.00031 1.88892 A23 1.87418 -0.00025 -0.00003 -0.00073 -0.00075 1.87343 A24 1.89706 -0.00013 0.00029 -0.00069 -0.00040 1.89667 A25 1.94318 -0.00015 -0.00016 -0.00047 -0.00063 1.94255 A26 1.90595 0.00009 -0.00018 0.00046 0.00028 1.90623 A27 2.14640 -0.00014 0.00018 -0.00098 -0.00080 2.14560 A28 2.10955 0.00001 -0.00010 0.00040 0.00030 2.10986 A29 2.02723 0.00013 -0.00009 0.00057 0.00048 2.02772 A30 1.92957 -0.00014 0.00024 -0.00122 -0.00098 1.92858 A31 1.93246 -0.00004 -0.00002 -0.00020 -0.00022 1.93224 A32 1.91754 0.00004 -0.00010 0.00050 0.00039 1.91793 A33 1.89890 0.00007 0.00001 0.00014 0.00015 1.89905 A34 1.89522 0.00006 0.00005 0.00028 0.00033 1.89554 A35 1.88925 0.00002 -0.00017 0.00054 0.00037 1.88962 A36 1.97883 -0.00003 -0.00046 0.00067 0.00021 1.97905 A37 2.10600 0.00012 0.00010 0.00025 0.00035 2.10635 A38 2.19770 -0.00009 0.00031 -0.00083 -0.00051 2.19718 A39 2.08153 -0.00010 0.00006 -0.00051 -0.00045 2.08108 A40 2.04003 0.00016 -0.00015 0.00087 0.00072 2.04075 A41 2.16162 -0.00007 0.00009 -0.00036 -0.00027 2.16135 A42 2.13367 -0.00006 0.00006 -0.00038 -0.00032 2.13335 A43 2.05988 -0.00007 -0.00004 -0.00029 -0.00033 2.05954 A44 2.08962 0.00013 -0.00002 0.00067 0.00065 2.09027 A45 1.99879 -0.00003 0.00001 -0.00013 -0.00012 1.99867 A46 2.07776 -0.00008 0.00064 -0.00143 -0.00079 2.07697 A47 2.20662 0.00011 -0.00065 0.00156 0.00092 2.20754 A48 2.04631 -0.00000 -0.00002 0.00005 0.00003 2.04634 A49 2.11133 0.00001 0.00001 0.00004 0.00005 2.11138 A50 2.12554 -0.00001 0.00001 -0.00009 -0.00008 2.12546 A51 2.06714 0.00001 -0.00006 0.00020 0.00014 2.06728 A52 2.12064 0.00001 0.00006 -0.00005 0.00001 2.12065 A53 2.09541 -0.00002 -0.00000 -0.00015 -0.00015 2.09525 A54 1.92936 -0.00001 -0.00096 0.00155 0.00059 1.92994 A55 2.14348 -0.00000 0.00010 -0.00012 -0.00003 2.14345 A56 2.21031 0.00001 0.00085 -0.00139 -0.00054 2.20977 A57 1.92722 -0.00007 -0.00012 0.00005 -0.00007 1.92715 A58 2.10414 0.00007 0.00018 -0.00006 0.00012 2.10426 A59 2.25182 0.00000 -0.00006 0.00000 -0.00006 2.25176 A60 2.06881 -0.00002 0.00006 -0.00017 -0.00011 2.06870 A61 2.08399 0.00004 -0.00008 0.00026 0.00018 2.08417 A62 2.13039 -0.00002 0.00002 -0.00009 -0.00007 2.13032 A63 2.12404 0.00010 -0.00074 0.00168 0.00093 2.12497 A64 2.08949 -0.00007 0.00052 -0.00119 -0.00068 2.08881 A65 2.06966 -0.00003 0.00023 -0.00049 -0.00026 2.06940 A66 2.00419 -0.00050 -0.00191 0.00171 -0.00020 2.00399 A67 2.12250 0.00027 0.00081 -0.00049 0.00031 2.12281 A68 2.15649 0.00023 0.00110 -0.00122 -0.00012 2.15636 A69 2.11114 0.00002 -0.00014 0.00030 0.00016 2.11130 A70 2.10067 -0.00003 0.00011 -0.00035 -0.00025 2.10043 A71 2.07135 0.00001 0.00003 0.00005 0.00008 2.07144 A72 2.11165 -0.00004 0.00000 -0.00016 -0.00016 2.11149 A73 2.07564 -0.00005 0.00028 -0.00081 -0.00054 2.07511 A74 2.09589 0.00009 -0.00028 0.00098 0.00070 2.09659 A75 2.09223 0.00008 -0.00023 0.00069 0.00046 2.09269 A76 2.09757 0.00002 -0.00020 0.00057 0.00036 2.09793 A77 2.09338 -0.00010 0.00043 -0.00125 -0.00082 2.09256 A78 2.09174 0.00011 -0.00039 0.00112 0.00073 2.09247 A79 2.09871 -0.00002 0.00000 0.00000 0.00001 2.09871 A80 2.09274 -0.00009 0.00038 -0.00112 -0.00074 2.09200 A81 2.08995 -0.00015 0.00052 -0.00146 -0.00093 2.08901 A82 2.09610 0.00006 -0.00024 0.00062 0.00038 2.09648 A83 2.09714 0.00009 -0.00029 0.00084 0.00056 2.09769 A84 3.14160 -0.00001 -0.00003 0.00003 0.00000 3.14160 A85 3.14126 -0.00001 -0.00001 -0.00065 -0.00066 3.14061 D1 0.00670 0.00000 -0.00001 -0.00028 -0.00029 0.00640 D2 3.11173 -0.00000 -0.00129 0.00243 0.00114 3.11288 D3 -0.00448 0.00003 0.00051 0.00036 0.00087 -0.00361 D4 3.13212 0.00001 0.00026 0.00000 0.00026 3.13238 D5 -2.79148 -0.00025 -0.00102 -0.00227 -0.00329 -2.79477 D6 -0.71582 0.00004 -0.00009 -0.00130 -0.00139 -0.71721 D7 1.40881 0.00012 -0.00041 -0.00072 -0.00113 1.40768 D8 3.11778 -0.00005 -0.00040 -0.00057 -0.00097 3.11681 D9 0.00050 -0.00012 -0.00099 -0.00321 -0.00420 -0.00371 D10 -0.99392 -0.00006 -0.00329 0.00448 0.00120 -0.99272 D11 1.09614 0.00004 -0.00291 0.00455 0.00165 1.09779 D12 -3.13171 -0.00003 -0.00334 0.00508 0.00174 -3.12997 D13 2.11755 0.00003 -0.00256 0.00775 0.00520 2.12274 D14 -2.07558 0.00013 -0.00218 0.00782 0.00564 -2.06994 D15 -0.02024 0.00005 -0.00261 0.00835 0.00574 -0.01450 D16 -0.00540 0.00011 0.00087 0.00312 0.00399 -0.00141 D17 -3.13769 0.00003 0.00091 -0.00004 0.00086 -3.13683 D18 -3.11944 0.00002 0.00020 0.00012 0.00032 -3.11912 D19 0.03146 -0.00006 0.00023 -0.00305 -0.00282 0.02864 D20 -0.00692 -0.00003 -0.00050 0.00012 -0.00038 -0.00730 D21 -3.10969 -0.00003 0.00087 -0.00279 -0.00192 -3.11161 D22 0.00342 0.00005 0.00093 0.00016 0.00109 0.00451 D23 -3.13368 0.00002 0.00037 -0.00018 0.00019 -3.13349 D24 0.00459 0.00009 0.00082 0.00238 0.00320 0.00779 D25 -3.14057 0.00003 0.00041 0.00035 0.00075 -3.13982 D26 0.00761 -0.00004 -0.00033 -0.00155 -0.00188 0.00573 D27 3.13946 0.00004 -0.00038 0.00178 0.00140 3.14086 D28 -0.00772 -0.00003 -0.00033 -0.00059 -0.00092 -0.00865 D29 3.13752 0.00003 0.00009 0.00149 0.00158 3.13910 D30 -0.92227 0.00002 -0.00674 -0.00225 -0.00899 -0.93127 D31 1.25400 0.00004 -0.00531 -0.00435 -0.00966 1.24434 D32 -2.98245 0.00011 -0.00565 -0.00289 -0.00855 -2.99099 D33 -2.98855 -0.00013 -0.00793 -0.00249 -0.01042 -2.99898 D34 -0.81228 -0.00010 -0.00650 -0.00459 -0.01108 -0.82337 D35 1.23446 -0.00004 -0.00684 -0.00313 -0.00998 1.22448 D36 1.17268 -0.00013 -0.00734 -0.00278 -0.01012 1.16256 D37 -2.93423 -0.00011 -0.00591 -0.00488 -0.01078 -2.94502 D38 -0.88749 -0.00005 -0.00625 -0.00342 -0.00967 -0.89717 D39 1.14341 0.00009 0.00320 0.00186 0.00506 1.14846 D40 -0.94169 -0.00003 0.00322 0.00097 0.00419 -0.93750 D41 -3.04181 0.00003 0.00336 0.00113 0.00449 -3.03732 D42 -3.09402 0.00027 0.00469 0.00123 0.00592 -3.08810 D43 1.10408 0.00015 0.00471 0.00034 0.00505 1.10912 D44 -0.99604 0.00020 0.00484 0.00050 0.00535 -0.99069 D45 -0.98229 0.00003 0.00379 0.00094 0.00474 -0.97755 D46 -3.06738 -0.00009 0.00381 0.00005 0.00386 -3.06352 D47 1.11569 -0.00003 0.00395 0.00021 0.00416 1.11985 D48 -3.09443 -0.00023 -0.00738 -0.00209 -0.00948 -3.10391 D49 0.05049 -0.00016 -0.00787 0.00093 -0.00694 0.04355 D50 1.13086 -0.00007 -0.00774 -0.00036 -0.00810 1.12276 D51 -2.00741 -0.00001 -0.00822 0.00267 -0.00556 -2.01296 D52 -0.98467 -0.00018 -0.00731 -0.00141 -0.00873 -0.99340 D53 2.16025 -0.00011 -0.00780 0.00161 -0.00619 2.15406 D54 1.12614 0.00009 0.00263 -0.00116 0.00147 1.12761 D55 -0.97965 0.00012 0.00248 -0.00040 0.00208 -0.97756 D56 -3.06556 0.00010 0.00277 -0.00127 0.00151 -3.06405 D57 -1.08362 -0.00008 0.00088 0.00085 0.00173 -1.08189 D58 3.09378 -0.00005 0.00073 0.00162 0.00234 3.09612 D59 1.00787 -0.00007 0.00102 0.00075 0.00177 1.00963 D60 -3.12322 -0.00002 0.00171 -0.00039 0.00132 -3.12190 D61 1.05418 0.00001 0.00155 0.00037 0.00193 1.05611 D62 -1.03173 -0.00001 0.00185 -0.00049 0.00136 -1.03038 D63 1.96232 0.00008 0.00131 -0.00098 0.00033 1.96265 D64 -1.22071 0.00009 -0.00016 0.00214 0.00197 -1.21873 D65 -2.12943 -0.00003 0.00268 -0.00374 -0.00106 -2.13049 D66 0.97073 -0.00003 0.00121 -0.00062 0.00059 0.97131 D67 -0.07389 -0.00003 0.00166 -0.00256 -0.00089 -0.07479 D68 3.02627 -0.00003 0.00019 0.00056 0.00075 3.02702 D69 -0.00088 -0.00007 -0.00042 0.00048 0.00006 -0.00082 D70 3.14096 0.00002 -0.00019 0.00117 0.00098 -3.14124 D71 3.13753 -0.00014 0.00004 -0.00241 -0.00237 3.13516 D72 -0.00381 -0.00004 0.00028 -0.00173 -0.00145 -0.00526 D73 -3.14114 -0.00002 0.00013 -0.00114 -0.00102 3.14102 D74 0.00802 -0.00005 -0.00045 -0.00060 -0.00105 0.00697 D75 0.00356 0.00004 -0.00033 0.00169 0.00136 0.00492 D76 -3.13046 0.00001 -0.00091 0.00223 0.00133 -3.12914 D77 -3.13995 0.00011 0.00020 0.00126 0.00146 -3.13848 D78 0.00219 0.00008 0.00022 0.00080 0.00102 0.00321 D79 0.00140 0.00001 -0.00003 0.00059 0.00056 0.00197 D80 -3.13965 -0.00001 -0.00001 0.00013 0.00012 -3.13953 D81 -0.00099 -0.00002 0.00013 -0.00055 -0.00042 -0.00142 D82 -3.14095 -0.00002 -0.00008 -0.00041 -0.00048 -3.14143 D83 3.13291 0.00002 0.00072 -0.00111 -0.00039 3.13251 D84 -0.00704 0.00001 0.00052 -0.00097 -0.00045 -0.00750 D85 0.00172 -0.00005 -0.00092 -0.00037 -0.00129 0.00043 D86 -3.13434 -0.00003 -0.00064 0.00002 -0.00062 -3.13495 D87 3.13843 -0.00001 -0.00030 -0.00001 -0.00031 3.13812 D88 0.00238 0.00000 -0.00002 0.00038 0.00036 0.00273 D89 -3.05172 -0.00001 0.00103 -0.00285 -0.00182 -3.05354 D90 0.09015 -0.00001 0.00121 -0.00293 -0.00172 0.08843 D91 0.09495 -0.00005 0.00039 -0.00323 -0.00284 0.09212 D92 -3.04636 -0.00004 0.00057 -0.00331 -0.00274 -3.04910 D93 -3.14158 0.00000 0.00021 -0.00019 0.00002 -3.14156 D94 0.00146 0.00002 -0.00019 0.00067 0.00048 0.00194 D95 -0.00054 0.00003 0.00019 0.00028 0.00047 -0.00006 D96 -3.14068 0.00004 -0.00021 0.00114 0.00093 -3.13975 D97 3.14140 -0.00000 -0.00026 0.00018 -0.00008 3.14132 D98 -0.00165 -0.00002 0.00014 -0.00069 -0.00055 -0.00220 D99 -0.00181 0.00000 -0.00006 0.00003 -0.00002 -0.00183 D100 3.13833 -0.00001 0.00034 -0.00083 -0.00049 3.13784 D101 -3.13699 0.00000 0.00012 -0.00008 0.00004 -3.13695 D102 0.01111 -0.00000 0.00001 0.00004 0.00005 0.01115 D103 0.00433 -0.00000 -0.00006 0.00001 -0.00005 0.00428 D104 -3.13076 -0.00001 -0.00017 0.00012 -0.00005 -3.13081 D105 3.13805 -0.00000 -0.00009 -0.00001 -0.00010 3.13795 D106 -0.00150 -0.00000 -0.00002 -0.00012 -0.00014 -0.00164 D107 -0.00328 0.00000 0.00009 -0.00009 -0.00000 -0.00328 D108 3.14035 0.00000 0.00015 -0.00020 -0.00004 3.14031 D109 -0.00249 0.00000 -0.00000 0.00007 0.00007 -0.00242 D110 -3.14074 -0.00000 -0.00007 0.00009 0.00002 -3.14072 D111 3.13271 0.00000 0.00011 -0.00004 0.00007 3.13277 D112 -0.00555 0.00000 0.00004 -0.00002 0.00002 -0.00553 D113 0.00040 0.00000 -0.00005 0.00009 0.00004 0.00044 D114 -3.13995 0.00000 0.00007 -0.00013 -0.00005 -3.14000 D115 3.13993 -0.00000 -0.00012 0.00020 0.00008 3.14001 D116 -0.00042 -0.00000 0.00001 -0.00002 -0.00001 -0.00043 D117 -0.00048 0.00000 0.00004 -0.00007 -0.00003 -0.00050 D118 -3.14089 -0.00000 -0.00013 0.00014 0.00001 -3.14088 D119 3.13779 0.00000 0.00011 -0.00008 0.00002 3.13781 D120 -0.00263 0.00000 -0.00006 0.00012 0.00006 -0.00257 D121 0.00151 -0.00000 -0.00001 -0.00002 -0.00003 0.00148 D122 -3.14126 0.00000 0.00016 -0.00022 -0.00006 -3.14132 D123 -3.14132 -0.00000 -0.00014 0.00021 0.00007 -3.14125 D124 -0.00091 0.00000 0.00003 0.00000 0.00003 -0.00088 Item Value Threshold Converged? Maximum Force 0.000522 0.000002 NO RMS Force 0.000122 0.000001 NO Maximum Displacement 0.056102 0.000006 NO RMS Displacement 0.014392 0.000004 NO Predicted change in Energy=-1.241615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766180 -1.771359 2.581990 2 9 0 -3.581628 -1.132791 1.744703 3 9 0 -7.043125 -1.132914 -1.430468 4 8 0 -0.876742 0.268894 -1.274488 5 7 0 -2.121517 2.067471 0.708666 6 7 0 1.550752 -1.021894 0.246008 7 7 0 -1.791053 2.772503 -0.409701 8 7 0 -3.455576 3.815635 0.714265 9 7 0 8.660455 1.004985 -1.665050 10 6 0 -1.571852 -0.217917 -0.141053 11 6 0 -0.893989 -1.574867 0.271034 12 6 0 -1.443684 0.813253 1.016474 13 6 0 -3.055483 -0.467578 -0.480131 14 6 0 -0.821110 -2.551326 -0.917200 15 6 0 0.479944 -1.399987 0.878845 16 6 0 -3.987491 -0.908600 0.464577 17 6 0 -3.540169 -0.265070 -1.778425 18 6 0 2.666305 -0.991516 1.066286 19 6 0 -5.326093 -1.139547 0.180094 20 6 0 -4.875967 -0.482771 -2.116276 21 6 0 -3.113148 2.706351 1.359149 22 6 0 2.428082 -1.366650 2.367448 23 6 0 -5.746693 -0.916500 -1.125265 24 6 0 3.960118 -0.571938 0.497947 25 6 0 -2.623399 3.804869 -0.360114 26 6 0 5.149177 -0.619244 1.249105 27 6 0 4.020796 -0.109736 -0.829019 28 6 0 6.357564 -0.215051 0.699463 29 6 0 5.224424 0.296281 -1.390193 30 6 0 6.404291 0.247380 -0.628111 31 6 0 7.648513 0.664677 -1.200080 32 1 0 -1.533945 -2.011797 1.042047 33 1 0 -0.385433 1.027693 1.177946 34 1 0 -1.876293 0.428373 1.938872 35 1 0 -0.172366 -2.154029 -1.698865 36 1 0 -1.814888 -2.723054 -1.337720 37 1 0 -0.418893 -3.512095 -0.584951 38 1 0 -1.062148 1.227023 -1.343662 39 1 0 -2.840772 0.065211 -2.536583 40 1 0 -6.008720 -1.479437 0.949071 41 1 0 -5.238398 -0.322428 -3.124997 42 1 0 -3.541284 2.338314 2.280641 43 1 0 3.118194 -1.422216 3.196146 44 1 0 -2.621239 4.572005 -1.121959 45 1 0 5.137253 -0.980091 2.271582 46 1 0 3.108872 -0.072257 -1.412448 47 1 0 7.266466 -0.257477 1.289283 48 1 0 5.257306 0.652029 -2.414105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.473505 0.000000 3 F 8.802992 4.697198 0.000000 4 O 4.662001 4.289131 6.325636 0.000000 5 N 5.156041 3.667011 6.248246 2.952498 0.000000 6 N 2.575667 5.347869 8.756576 3.141778 4.821182 7 N 6.011351 4.806135 6.624085 2.802120 1.362725 8 N 7.247491 5.056146 6.477539 4.815070 2.199050 9 N 9.384296 12.886625 15.850176 9.573531 11.091183 10 C 3.910824 2.903837 5.695141 1.415923 2.499431 11 C 2.852243 3.096858 6.395490 2.405907 3.868459 12 C 3.743602 2.981310 6.413176 2.422036 1.458515 13 C 5.067695 2.381013 4.152963 2.433168 2.951610 14 C 3.920736 4.088818 6.402250 2.843306 5.066339 15 C 1.766509 4.161426 7.874059 3.043452 4.338182 16 C 5.274958 1.361510 3.602555 3.753346 3.521142 17 C 6.310846 3.628648 3.625593 2.762774 3.693094 18 C 2.552644 6.286245 10.026305 4.429564 5.692850 19 C 6.579064 2.343332 2.354178 4.888378 4.564390 20 C 7.454394 4.123712 2.364231 4.155407 4.697981 21 C 6.049331 3.886790 6.161707 4.228327 1.347081 22 C 1.723873 6.046413 10.206986 5.182718 5.936632 23 C 7.542681 3.601528 1.349340 5.014364 5.040763 24 C 3.997885 7.664651 11.185027 5.219553 6.633036 25 C 7.158180 5.452426 6.712774 4.048458 2.100650 26 C 4.723835 8.759926 12.493846 6.593103 7.770039 27 C 4.998850 8.091201 11.127398 4.932310 6.695724 28 C 6.101605 10.036050 13.599909 7.514377 8.780934 29 C 6.318965 9.456023 12.350586 6.102324 7.842524 30 C 6.794730 10.356336 13.541861 7.309700 8.819814 31 C 8.222216 11.748136 14.802994 8.534762 10.053091 32 H 2.778455 2.336531 6.102198 3.316595 4.134829 33 H 3.336502 3.899303 7.469733 2.613732 2.077342 34 H 3.497869 2.320151 6.362878 3.369008 2.064022 35 H 4.399208 4.952187 6.951406 2.558672 5.236074 36 H 4.788712 3.892510 5.465492 3.136220 5.218318 37 H 3.803166 4.592523 7.089136 3.870525 5.975277 38 H 5.267240 4.631900 6.430312 0.978351 2.457777 39 H 6.525557 4.507048 4.507634 2.343456 3.880466 40 H 6.975021 2.577590 2.617686 5.859870 5.267703 41 H 8.409760 5.207260 2.604872 4.774734 5.488491 42 H 5.961080 3.512467 6.171275 4.901145 2.135462 43 H 2.455821 6.861345 11.168780 6.229441 6.769050 44 H 8.089012 6.456376 7.224565 4.645782 3.142228 45 H 4.452947 8.736120 12.731462 7.092440 8.026213 46 H 4.932615 7.473628 10.207269 4.002565 6.036102 47 H 6.798283 10.892875 14.592047 8.553469 9.689001 48 H 7.141708 9.930157 12.468126 6.250765 8.136474 6 7 8 9 10 6 N 0.000000 7 N 5.098536 0.000000 8 N 6.977412 2.263197 0.000000 9 N 7.635985 10.673989 12.663298 0.000000 10 C 3.247592 3.010453 4.533159 10.417205 0.000000 11 C 2.506624 4.490851 5.984621 10.084219 1.571823 12 C 3.595557 2.448122 3.626753 10.455666 1.555509 13 C 4.695949 3.478773 4.464590 11.867421 1.542227 14 C 3.052530 5.435209 7.080981 10.154147 2.571150 15 C 1.300026 4.922138 6.535910 8.898093 2.578245 16 C 5.543713 4.374839 4.760638 12.967948 2.584404 17 C 5.530696 3.762933 4.782553 12.267075 2.560758 18 C 1.385004 6.017841 7.791666 6.883026 4.474159 19 C 6.878167 5.305516 5.323345 14.269797 3.879029 20 C 6.868316 4.798531 5.339079 13.625408 3.858604 21 C 6.073784 2.209330 1.328023 12.274288 3.630088 22 C 2.321438 6.530409 8.012898 7.792828 4.859181 23 C 7.425914 5.455993 5.570116 14.544737 4.345801 24 C 2.463935 6.714542 8.619171 5.409105 5.579995 25 C 6.410036 1.327042 1.359016 11.699041 4.163718 26 C 3.757259 7.900784 9.695153 4.843500 6.875015 27 C 2.844088 6.500824 8.584079 4.844377 5.635842 28 C 4.895106 8.749610 10.608693 3.518908 7.973839 29 C 4.232092 7.503996 9.599844 3.519108 6.929222 30 C 5.092346 8.578323 10.571254 2.596051 8.004536 31 C 6.489868 9.704280 11.700173 1.164489 9.322856 32 H 3.336007 5.006316 6.144841 10.970649 2.149225 33 H 2.969533 2.746043 4.172937 9.482153 2.167693 34 H 4.088239 3.319338 3.932855 11.150955 2.199196 35 H 2.834325 5.343483 7.227694 9.380791 2.851994 36 H 4.090192 5.573413 7.046769 11.123770 2.786896 37 H 3.281934 6.435037 8.037726 10.198293 3.518234 38 H 3.796304 1.947330 4.082215 9.730447 1.947798 39 H 5.311318 3.599301 5.001168 11.572423 2.725598 40 H 7.605870 6.141170 5.883151 15.105982 4.739789 41 H 7.612193 5.369880 5.919624 14.038219 4.728467 42 H 6.431140 3.238791 2.154845 12.892970 4.034549 43 H 3.364587 7.395844 8.764090 7.761392 5.880796 44 H 7.111157 2.105879 2.154050 11.844628 5.000674 45 H 4.119185 8.323020 9.962979 5.643629 7.170342 46 H 2.465771 5.753905 7.920264 5.660772 4.852508 47 H 5.860217 9.700824 11.484036 3.502156 8.953396 48 H 4.859708 7.628460 9.783119 3.502440 7.249894 11 12 13 14 15 11 C 0.000000 12 C 2.561437 0.000000 13 C 2.542123 2.545240 0.000000 14 C 1.539703 3.930278 3.086334 0.000000 15 C 1.512517 2.935594 3.900697 2.498819 0.000000 16 C 3.170351 3.120950 1.398433 3.825419 4.513431 17 C 3.594178 3.656432 1.400535 3.655401 4.950801 18 C 3.694377 4.489062 5.950191 4.304566 2.232075 19 C 4.454359 4.425614 2.458274 4.846860 5.853729 20 C 4.769493 4.824352 2.447727 4.707289 6.204661 21 C 4.943428 2.547225 3.668800 6.170767 5.477500 22 C 3.933760 4.644102 6.243919 4.769657 2.451999 23 C 5.092330 5.108325 2.803630 5.193969 6.559056 24 C 4.961825 5.602561 7.084220 5.364770 3.597549 25 C 5.686015 3.498070 4.295917 6.630219 6.185166 26 C 6.195942 6.750702 8.386281 6.638535 4.748515 27 C 5.245173 5.841087 7.093905 5.423393 4.137533 28 C 7.390377 7.875111 9.490029 7.720436 5.998556 29 C 6.610284 7.107951 8.364720 6.699333 5.525934 30 C 7.575879 8.038382 9.487907 7.753886 6.331084 31 C 8.952881 9.359660 10.787764 9.064061 7.744233 32 H 1.093121 2.826607 2.648908 2.153573 2.111089 33 H 2.802577 1.091766 3.480549 4.169991 2.594603 34 H 2.785601 1.089083 2.836334 4.260183 3.165187 35 H 2.176390 4.218303 3.555531 1.090740 2.763816 36 H 2.180476 4.264445 2.713247 1.092668 3.453971 37 H 2.170548 4.724764 4.028856 1.093273 2.722426 38 H 3.238225 2.426317 2.755130 3.809972 3.770777 39 H 3.789793 3.890455 2.135172 3.680720 4.983885 40 H 5.160360 5.108867 3.433379 5.616335 6.489530 41 H 5.654690 5.730742 3.432420 5.418006 7.063378 42 H 5.134168 2.885110 3.966219 6.444697 5.666586 43 H 4.967615 5.528021 7.248491 5.806257 3.511516 44 H 6.535124 4.481936 5.098814 7.350118 7.020344 45 H 6.382150 6.935424 8.657685 6.938242 4.879197 46 H 4.595089 5.235413 6.246980 4.672880 3.731508 47 H 8.328588 8.779955 10.474617 8.691329 6.894250 48 H 7.071596 7.529816 8.607917 7.032023 6.154468 16 17 18 19 20 16 C 0.000000 17 C 2.375981 0.000000 18 C 6.681462 6.865889 0.000000 19 C 1.387847 2.791063 8.042740 0.000000 20 C 2.762521 1.394952 8.202036 2.430491 0.000000 21 C 3.825259 4.342357 6.867464 4.591103 5.035534 22 C 6.707482 7.349951 1.374955 8.059983 8.615925 23 C 2.371170 2.391594 8.694081 1.389467 1.388663 24 C 7.954806 7.844128 1.474112 9.308970 9.215124 25 C 4.975707 4.406414 7.281545 5.660710 5.151895 26 C 9.174853 9.208481 2.517273 10.542523 10.575818 27 C 8.151334 7.621922 2.490856 9.457439 8.997143 28 C 10.370938 10.203311 3.789835 11.731678 11.584139 29 C 9.473716 8.791128 3.773153 10.762937 10.156378 30 C 10.512821 10.023878 4.287002 11.839708 11.401403 31 C 11.859295 11.242132 5.718547 13.171959 12.610260 32 H 2.751437 3.876990 4.322460 3.985494 4.845826 33 H 4.151259 4.512619 3.660980 5.486598 5.770468 34 H 2.901414 4.131301 4.838666 4.177654 5.125666 35 H 4.559250 3.862201 4.129836 5.578581 5.009112 36 H 3.355700 3.035210 5.372017 4.140025 3.872367 37 H 4.540329 4.659390 4.312580 5.504079 5.602435 38 H 4.048240 2.925056 4.962975 5.109179 4.250358 39 H 3.357117 1.083072 6.665226 3.874093 2.149177 40 H 2.155448 3.873973 8.689526 1.082973 3.416552 41 H 3.846220 2.168069 8.972116 3.405731 1.083783 42 H 3.746951 4.822202 7.148188 4.437720 5.391918 43 H 7.629943 8.391612 2.219462 8.971201 9.644221 44 H 5.866922 4.967160 7.981184 6.452395 5.623452 45 H 9.302223 9.602681 2.749264 10.671521 10.943729 46 H 7.387900 6.661896 2.680489 8.650082 8.026303 47 H 11.302905 11.233622 4.663692 12.672052 12.612981 48 H 9.807581 8.867961 4.639789 11.043004 10.200966 21 22 23 24 25 21 C 0.000000 22 C 6.950628 0.000000 23 C 5.121809 8.901047 0.000000 24 C 7.843464 2.544353 9.847624 0.000000 25 C 2.098205 7.726686 5.712421 7.952069 0.000000 26 C 8.907172 3.035402 11.155536 1.407245 9.087096 27 C 7.975687 3.786024 9.805226 1.406468 7.725887 28 C 9.932983 4.421446 12.261105 2.432226 9.896472 29 C 9.103978 4.970386 11.041124 2.432560 8.657920 30 C 10.028828 5.233422 12.216718 2.813054 9.707046 31 C 11.248619 6.641268 13.488412 4.244617 10.773975 32 H 4.985514 4.227359 4.862526 5.705608 6.081658 33 H 3.207983 3.881193 6.150429 4.680280 3.884177 34 H 2.656139 4.683314 5.116406 6.094306 4.152618 35 H 6.451585 4.890522 5.738782 4.940285 6.580904 36 H 6.199759 5.794040 4.332188 6.430215 6.650052 37 H 7.050362 4.628700 5.951008 5.384508 7.645153 38 H 3.701378 5.716746 5.156292 5.643663 3.170199 39 H 4.714503 7.338977 3.376381 7.474385 4.332357 40 H 5.106204 8.555942 2.165278 10.020219 6.410792 41 H 5.813583 9.488534 2.147141 9.889422 5.614034 42 H 1.080694 7.026210 5.201715 8.241274 3.157038 43 H 7.697353 1.079852 9.875047 2.951625 8.540216 44 H 3.143014 8.540447 6.316024 8.508731 1.081161 45 H 9.082483 2.738289 11.401881 2.167491 9.489436 46 H 7.356353 4.052967 8.900350 2.150328 6.999888 47 H 10.794700 5.079632 13.251666 3.414241 10.818161 48 H 9.408622 5.911246 11.189700 3.414797 8.732971 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387687 2.794250 0.000000 29 C 2.794591 1.388699 2.431487 0.000000 30 C 2.418737 2.418459 1.406584 1.405435 0.000000 31 C 3.727417 3.727966 2.459417 2.459282 1.431563 32 H 6.829803 6.162295 8.100715 7.544440 8.420743 33 H 5.774892 4.973581 6.873235 6.212954 7.069023 34 H 7.136562 6.536546 8.351439 7.843488 8.671230 35 H 6.274146 4.745353 7.221606 5.935035 7.082775 36 H 7.721133 6.414314 8.788013 7.659704 8.768235 37 H 6.537259 5.598790 7.644644 6.855594 7.790466 38 H 6.979377 5.280918 7.829818 6.355268 7.564353 39 H 8.867875 7.073012 9.754995 8.149540 9.441750 40 H 11.195027 10.277591 12.433260 11.610722 12.631400 41 H 11.274865 9.541982 12.210829 10.623699 11.921046 42 H 9.237713 8.535104 10.344418 9.720214 10.571061 43 H 2.925855 4.328886 4.264293 5.331411 5.311397 44 H 9.641078 8.131490 10.336943 8.939138 10.020303 45 H 1.084349 3.408478 2.132136 3.878830 3.394156 46 H 3.397927 1.083236 3.877442 2.147528 3.402520 47 H 2.148349 3.878583 1.084339 3.414114 2.162089 48 H 3.879038 2.149823 3.414191 1.084451 2.160808 31 32 33 34 35 31 C 0.000000 32 H 9.823858 0.000000 33 H 8.386362 3.252084 0.000000 34 H 10.031490 2.622198 1.777880 0.000000 35 H 8.328267 3.063777 4.294741 4.775490 0.000000 36 H 10.052444 2.499621 4.737090 4.546572 1.775415 37 H 9.105320 2.478176 4.870174 4.901120 1.773675 38 H 8.729975 4.050204 2.618431 3.475011 3.514171 39 H 10.591067 4.339165 4.555523 4.592581 3.570321 40 H 13.990572 4.507290 6.161124 4.657939 6.444353 41 H 13.067217 5.825907 6.624909 6.124559 5.572549 42 H 11.837569 4.948433 3.590691 2.556732 6.882386 43 H 6.648738 5.160440 4.727640 5.472688 5.943439 44 H 10.988227 7.015096 4.780224 5.205124 7.181179 45 H 4.589567 6.861564 5.977231 7.161305 6.733100 46 H 4.603968 5.598402 4.486668 6.027756 3.896451 47 H 2.682024 8.976971 7.759872 9.191431 8.237849 48 H 2.681770 8.072301 6.699586 8.359824 6.153606 36 37 38 39 40 36 H 0.000000 37 H 1.771454 0.000000 38 H 4.021164 4.842381 0.000000 39 H 3.203769 4.740410 2.436467 0.000000 40 H 4.936013 6.142564 6.086881 4.956977 0.000000 41 H 4.547283 6.312958 4.797397 2.499020 4.304660 42 H 6.456812 7.224142 4.529532 5.372464 4.736722 43 H 6.825205 5.583482 6.715920 8.401542 9.399637 44 H 7.342659 8.395914 3.697137 4.728694 7.237689 45 H 8.024790 6.741037 7.508256 9.373366 11.235262 46 H 5.592470 4.996234 4.369240 6.056471 9.522994 47 H 9.769914 8.553948 8.860133 10.811922 13.335648 48 H 7.909850 7.273580 6.435213 8.120236 11.948952 41 42 43 44 45 41 H 0.000000 42 H 6.259446 0.000000 43 H 10.535607 7.702492 0.000000 44 H 5.900606 4.172954 9.355095 0.000000 45 H 11.713655 9.291335 2.264265 10.126011 0.000000 46 H 8.524806 7.979620 4.802252 7.381579 4.302392 47 H 13.261286 11.159229 4.711784 11.265199 2.453697 48 H 10.564787 10.114316 6.352418 8.894229 4.963254 46 47 48 46 H 0.000000 47 H 4.961779 0.000000 48 H 2.478644 4.310338 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2688490 0.0621487 0.0589612 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.7326302501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= 0.000954 -0.001004 -0.001951 Rot= 1.000000 -0.000026 0.000059 -0.000060 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2082. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 3462 3167. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1634 728. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -1795.44380796 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041850 0.000012421 -0.000098186 2 9 -0.000039208 0.000017251 0.000020875 3 9 0.000037935 0.000021566 0.000012234 4 8 -0.000015696 0.000221119 -0.000024493 5 7 0.000021886 0.000012374 0.000127277 6 7 -0.000056094 -0.000064052 0.000070341 7 7 -0.000352588 -0.000005269 -0.000137950 8 7 0.000323507 -0.000251550 -0.000084212 9 7 0.000018554 -0.000013079 -0.000009050 10 6 -0.000015620 0.000055299 0.000033129 11 6 0.000009930 -0.000103242 0.000040752 12 6 0.000069421 0.000029564 0.000141518 13 6 -0.000047613 0.000002231 -0.000069963 14 6 -0.000005193 -0.000122518 -0.000081583 15 6 -0.000128313 0.000065969 0.000082854 16 6 -0.000093365 -0.000016502 0.000035407 17 6 -0.000054305 0.000050952 -0.000035649 18 6 -0.000015947 -0.000034506 0.000106274 19 6 0.000093209 0.000009650 0.000096582 20 6 0.000005794 0.000000919 0.000010373 21 6 -0.000196169 -0.000311627 0.000351232 22 6 0.000111369 0.000023832 -0.000005646 23 6 -0.000032873 -0.000019506 -0.000077514 24 6 0.000080594 -0.000041193 0.000091485 25 6 0.000218041 0.000450684 -0.000323208 26 6 0.000072324 0.000014806 0.000046100 27 6 0.000063270 0.000091037 -0.000256422 28 6 -0.000035934 -0.000061707 0.000131471 29 6 -0.000075139 -0.000004786 -0.000033394 30 6 -0.000009474 0.000005320 -0.000076107 31 6 -0.000094930 0.000017996 0.000033968 32 1 0.000068934 0.000009130 -0.000041178 33 1 0.000003646 0.000018772 0.000047025 34 1 -0.000018203 -0.000008291 -0.000050990 35 1 -0.000005621 -0.000012097 0.000008342 36 1 0.000056973 -0.000030579 0.000002826 37 1 -0.000012497 0.000014362 -0.000021797 38 1 -0.000047687 -0.000024661 -0.000055947 39 1 -0.000009264 0.000019861 0.000015151 40 1 -0.000017559 -0.000009816 0.000005455 41 1 -0.000013230 0.000005292 -0.000023320 42 1 -0.000006187 -0.000060680 0.000010026 43 1 0.000048178 -0.000015304 0.000006905 44 1 0.000012580 0.000015182 -0.000047816 45 1 0.000001216 0.000008576 0.000017274 46 1 0.000066171 0.000017442 0.000010848 47 1 -0.000002390 -0.000014957 0.000039727 48 1 -0.000024286 0.000014316 -0.000041025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450684 RMS 0.000098139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420550 RMS 0.000077606 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= -8.76D-06 DEPred=-1.24D-05 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 6.3045D-01 1.2515D-01 Trust test= 7.06D-01 RLast= 4.17D-02 DXMaxT set to 3.75D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00242 0.00323 0.00595 0.00680 0.00731 Eigenvalues --- 0.00946 0.01086 0.01166 0.01454 0.01565 Eigenvalues --- 0.01589 0.01639 0.01658 0.01684 0.01734 Eigenvalues --- 0.01899 0.02014 0.02019 0.02085 0.02091 Eigenvalues --- 0.02113 0.02115 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02228 0.02239 0.02293 0.02413 0.02449 Eigenvalues --- 0.02496 0.02714 0.02940 0.03778 0.04742 Eigenvalues --- 0.04913 0.05093 0.05467 0.05510 0.05599 Eigenvalues --- 0.05788 0.06580 0.07581 0.09320 0.12848 Eigenvalues --- 0.14485 0.15953 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16049 0.16134 0.17017 Eigenvalues --- 0.17270 0.18819 0.18989 0.21850 0.22252 Eigenvalues --- 0.22545 0.22774 0.23161 0.23519 0.23702 Eigenvalues --- 0.24082 0.24452 0.24660 0.24866 0.24963 Eigenvalues --- 0.24993 0.25000 0.25000 0.25024 0.25432 Eigenvalues --- 0.25514 0.26830 0.27636 0.28411 0.28777 Eigenvalues --- 0.30082 0.31083 0.31806 0.33370 0.34419 Eigenvalues --- 0.34512 0.34550 0.34629 0.34864 0.35033 Eigenvalues --- 0.35300 0.35348 0.35436 0.35441 0.35531 Eigenvalues --- 0.35600 0.35631 0.35672 0.35863 0.35982 Eigenvalues --- 0.36174 0.38498 0.40573 0.41120 0.41782 Eigenvalues --- 0.42311 0.42368 0.43037 0.44638 0.45246 Eigenvalues --- 0.45725 0.46114 0.46493 0.46776 0.47005 Eigenvalues --- 0.47066 0.47559 0.47849 0.48473 0.50939 Eigenvalues --- 0.51378 0.52255 0.53749 0.54541 0.59213 Eigenvalues --- 0.60865 0.64390 1.24995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.37024858D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89410 0.32879 -0.01174 -0.14132 -0.01280 RFO-DIIS coefs: -0.05702 Iteration 1 RMS(Cart)= 0.00593918 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33822 -0.00001 -0.00046 0.00014 -0.00032 3.33790 R2 3.25765 0.00004 -0.00034 0.00038 0.00003 3.25768 R3 2.57288 0.00001 -0.00029 0.00020 -0.00008 2.57280 R4 2.54988 -0.00004 0.00046 -0.00036 0.00010 2.54999 R5 2.67571 0.00010 0.00033 -0.00006 0.00027 2.67597 R6 1.84881 -0.00001 0.00002 0.00004 0.00005 1.84887 R7 2.57518 0.00030 -0.00022 0.00057 0.00035 2.57553 R8 2.75619 -0.00010 0.00016 -0.00007 0.00009 2.75628 R9 2.54561 -0.00014 -0.00014 -0.00012 -0.00026 2.54535 R10 2.45669 0.00002 0.00032 -0.00022 0.00011 2.45680 R11 2.61728 0.00013 -0.00004 0.00009 0.00006 2.61733 R12 2.50775 -0.00011 0.00001 -0.00009 -0.00009 2.50766 R13 2.50960 0.00017 0.00013 0.00012 0.00025 2.50985 R14 2.56817 0.00012 0.00006 -0.00002 0.00004 2.56821 R15 2.20056 0.00002 0.00007 -0.00008 -0.00002 2.20055 R16 2.97031 0.00029 -0.00076 0.00117 0.00041 2.97072 R17 2.93949 -0.00006 -0.00032 0.00020 -0.00012 2.93937 R18 2.91439 0.00015 0.00002 0.00004 0.00005 2.91444 R19 2.90962 0.00016 -0.00003 0.00025 0.00021 2.90983 R20 2.85824 0.00011 -0.00008 0.00032 0.00024 2.85848 R21 2.06570 -0.00007 -0.00002 -0.00001 -0.00003 2.06567 R22 2.06314 0.00001 0.00004 -0.00003 0.00002 2.06315 R23 2.05807 -0.00003 -0.00003 0.00004 0.00001 2.05807 R24 2.64265 0.00010 0.00013 0.00001 0.00014 2.64279 R25 2.64663 0.00006 -0.00005 -0.00001 -0.00006 2.64657 R26 2.06120 -0.00002 0.00012 -0.00017 -0.00005 2.06115 R27 2.06484 -0.00005 -0.00005 0.00002 -0.00003 2.06481 R28 2.06599 -0.00002 0.00000 -0.00001 -0.00001 2.06598 R29 2.62265 -0.00007 0.00010 -0.00013 -0.00003 2.62262 R30 2.63608 -0.00001 0.00009 -0.00003 0.00007 2.63614 R31 2.04671 -0.00001 -0.00002 0.00002 0.00000 2.04671 R32 2.59829 -0.00009 0.00012 -0.00016 -0.00004 2.59825 R33 2.78567 0.00007 -0.00009 0.00016 0.00008 2.78574 R34 2.62571 0.00007 -0.00014 0.00017 0.00003 2.62574 R35 2.04652 0.00002 -0.00002 0.00003 0.00001 2.04653 R36 2.62419 -0.00001 -0.00009 0.00002 -0.00007 2.62412 R37 2.04805 0.00003 -0.00004 0.00005 0.00001 2.04806 R38 2.04222 0.00003 -0.00007 0.00013 0.00006 2.04228 R39 2.04063 0.00004 -0.00003 0.00007 0.00004 2.04066 R40 2.65931 0.00002 0.00013 -0.00012 0.00001 2.65932 R41 2.65784 0.00023 -0.00013 0.00027 0.00014 2.65798 R42 2.04310 0.00005 -0.00007 0.00015 0.00009 2.04319 R43 2.62235 -0.00012 0.00007 -0.00018 -0.00010 2.62225 R44 2.04912 0.00001 -0.00009 0.00014 0.00005 2.04917 R45 2.62426 -0.00012 0.00008 -0.00014 -0.00006 2.62421 R46 2.04702 -0.00006 0.00003 -0.00008 -0.00005 2.04697 R47 2.65806 0.00015 -0.00003 0.00013 0.00010 2.65816 R48 2.04910 0.00002 -0.00005 0.00008 0.00003 2.04913 R49 2.65589 0.00004 0.00003 -0.00003 0.00000 2.65589 R50 2.04932 0.00004 -0.00007 0.00011 0.00004 2.04936 R51 2.70526 -0.00008 -0.00005 0.00002 -0.00003 2.70523 A1 1.55766 0.00012 0.00002 0.00028 0.00031 1.55797 A2 1.87577 0.00004 -0.00066 0.00075 0.00009 1.87586 A3 2.10064 -0.00003 -0.00020 0.00045 0.00025 2.10089 A4 1.90650 0.00008 0.00032 -0.00029 0.00003 1.90654 A5 2.27581 -0.00005 -0.00014 -0.00014 -0.00028 2.27553 A6 1.96223 0.00008 -0.00037 0.00052 0.00015 1.96238 A7 1.79232 0.00020 -0.00077 0.00136 0.00059 1.79292 A8 1.79198 0.00042 -0.00095 0.00193 0.00097 1.79295 A9 1.87021 0.00010 -0.00045 0.00091 0.00046 1.87067 A10 1.90426 -0.00003 -0.00045 0.00028 -0.00017 1.90409 A11 1.93043 -0.00006 0.00028 -0.00046 -0.00018 1.93025 A12 1.91948 -0.00009 -0.00036 0.00037 0.00001 1.91950 A13 1.91003 0.00009 0.00075 -0.00045 0.00030 1.91033 A14 1.92857 -0.00001 0.00020 -0.00060 -0.00040 1.92817 A15 1.94505 0.00012 0.00035 0.00006 0.00041 1.94547 A16 1.97935 -0.00002 -0.00047 0.00077 0.00029 1.97964 A17 1.85200 -0.00003 0.00006 -0.00013 -0.00006 1.85193 A18 1.91819 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0.00011 -0.00004 0.00025 0.00021 2.14366 A56 2.20977 0.00020 -0.00033 0.00072 0.00039 2.21016 A57 1.92715 -0.00007 0.00002 -0.00026 -0.00024 1.92691 A58 2.10426 0.00006 -0.00022 0.00039 0.00018 2.10443 A59 2.25176 0.00001 0.00020 -0.00013 0.00007 2.25183 A60 2.06870 -0.00001 -0.00009 0.00001 -0.00008 2.06862 A61 2.08417 -0.00001 -0.00011 0.00008 -0.00003 2.08413 A62 2.13032 0.00002 0.00020 -0.00009 0.00011 2.13043 A63 2.12497 -0.00016 0.00009 -0.00030 -0.00021 2.12476 A64 2.08881 0.00011 0.00003 0.00015 0.00018 2.08899 A65 2.06940 0.00005 -0.00012 0.00015 0.00004 2.06944 A66 2.00399 -0.00039 0.00103 -0.00202 -0.00099 2.00300 A67 2.12281 0.00016 -0.00052 0.00094 0.00042 2.12324 A68 2.15636 0.00022 -0.00051 0.00109 0.00057 2.15694 A69 2.11130 -0.00003 0.00005 -0.00009 -0.00003 2.11126 A70 2.10043 0.00002 0.00008 -0.00004 0.00004 2.10047 A71 2.07144 0.00001 -0.00013 0.00013 -0.00000 2.07144 A72 2.11149 -0.00002 0.00016 -0.00017 -0.00000 2.11149 A73 2.07511 0.00004 0.00018 -0.00007 0.00010 2.07521 A74 2.09659 -0.00002 -0.00034 0.00024 -0.00010 2.09649 A75 2.09269 -0.00003 -0.00005 0.00005 -0.00000 2.09269 A76 2.09793 -0.00003 -0.00010 0.00001 -0.00009 2.09784 A77 2.09256 0.00005 0.00016 -0.00007 0.00009 2.09265 A78 2.09247 -0.00006 -0.00013 0.00006 -0.00006 2.09241 A79 2.09871 0.00000 -0.00004 0.00001 -0.00004 2.09867 A80 2.09200 0.00006 0.00017 -0.00007 0.00010 2.09210 A81 2.08901 0.00009 0.00008 -0.00001 0.00007 2.08908 A82 2.09648 -0.00003 0.00003 -0.00003 0.00001 2.09649 A83 2.09769 -0.00005 -0.00011 0.00004 -0.00007 2.09762 A84 3.14160 -0.00001 0.00007 -0.00050 -0.00044 3.14116 A85 3.14061 0.00004 0.00013 0.00105 0.00118 3.14179 D1 0.00640 0.00001 0.00010 0.00033 0.00043 0.00683 D2 3.11288 -0.00002 0.00014 -0.00101 -0.00088 3.11200 D3 -0.00361 -0.00001 -0.00045 0.00031 -0.00014 -0.00375 D4 3.13238 0.00001 -0.00024 0.00045 0.00020 3.13259 D5 -2.79477 0.00002 -0.00007 -0.00206 -0.00213 -2.79690 D6 -0.71721 -0.00004 -0.00100 -0.00095 -0.00195 -0.71916 D7 1.40768 -0.00011 -0.00086 -0.00181 -0.00267 1.40501 D8 3.11681 0.00011 0.00057 0.00212 0.00268 3.11950 D9 -0.00371 0.00013 0.00124 0.00123 0.00247 -0.00123 D10 -0.99272 0.00003 0.00246 0.00007 0.00254 -0.99018 D11 1.09779 0.00002 0.00246 0.00030 0.00276 1.10055 D12 -3.12997 0.00005 0.00238 0.00044 0.00282 -3.12715 D13 2.12274 0.00001 0.00164 0.00117 0.00281 2.12555 D14 -2.06994 0.00000 0.00163 0.00140 0.00303 -2.06691 D15 -0.01450 0.00003 0.00155 0.00154 0.00309 -0.01142 D16 -0.00141 -0.00011 -0.00114 -0.00095 -0.00210 -0.00350 D17 -3.13683 -0.00005 -0.00046 -0.00063 -0.00109 -3.13792 D18 -3.11912 -0.00009 -0.00038 -0.00197 -0.00235 -3.12147 D19 0.02864 -0.00003 0.00031 -0.00164 -0.00134 0.02731 D20 -0.00730 -0.00001 0.00029 -0.00088 -0.00059 -0.00789 D21 -3.11161 0.00002 0.00025 0.00054 0.00079 -3.11082 D22 0.00451 0.00000 -0.00067 0.00116 0.00049 0.00500 D23 -3.13349 -0.00000 -0.00025 0.00028 0.00003 -3.13346 D24 0.00779 -0.00011 -0.00098 -0.00117 -0.00214 0.00565 D25 -3.13982 -0.00002 -0.00026 -0.00010 -0.00036 -3.14018 D26 0.00573 0.00004 0.00050 0.00023 0.00073 0.00646 D27 3.14086 -0.00002 -0.00021 -0.00011 -0.00032 3.14054 D28 -0.00865 0.00004 0.00032 0.00062 0.00095 -0.00770 D29 3.13910 -0.00004 -0.00041 -0.00047 -0.00088 3.13822 D30 -0.93127 0.00000 0.00377 0.00039 0.00416 -0.92711 D31 1.24434 0.00003 0.00354 0.00129 0.00483 1.24918 D32 -2.99099 -0.00002 0.00346 0.00082 0.00427 -2.98672 D33 -2.99898 0.00003 0.00476 -0.00068 0.00409 -2.99489 D34 -0.82337 0.00006 0.00453 0.00023 0.00476 -0.81860 D35 1.22448 0.00000 0.00445 -0.00025 0.00420 1.22869 D36 1.16256 0.00004 0.00426 0.00012 0.00438 1.16694 D37 -2.94502 0.00007 0.00403 0.00102 0.00506 -2.93996 D38 -0.89717 0.00002 0.00395 0.00054 0.00450 -0.89267 D39 1.14846 -0.00009 -0.00179 -0.00038 -0.00217 1.14629 D40 -0.93750 -0.00004 -0.00169 -0.00054 -0.00223 -0.93973 D41 -3.03732 -0.00008 -0.00188 -0.00059 -0.00246 -3.03978 D42 -3.08810 -0.00004 -0.00281 0.00110 -0.00171 -3.08980 D43 1.10912 0.00001 -0.00270 0.00094 -0.00176 1.10736 D44 -0.99069 -0.00003 -0.00289 0.00089 -0.00200 -0.99269 D45 -0.97755 0.00001 -0.00198 0.00039 -0.00159 -0.97914 D46 -3.06352 0.00005 -0.00188 0.00024 -0.00164 -3.06516 D47 1.11985 0.00001 -0.00206 0.00019 -0.00188 1.11797 D48 -3.10391 0.00009 -0.00124 0.00115 -0.00009 -3.10400 D49 0.04355 0.00006 -0.00116 0.00015 -0.00101 0.04254 D50 1.12276 -0.00005 -0.00131 0.00059 -0.00072 1.12204 D51 -2.01296 -0.00008 -0.00124 -0.00041 -0.00165 -2.01461 D52 -0.99340 0.00001 -0.00148 0.00080 -0.00068 -0.99408 D53 2.15406 -0.00002 -0.00141 -0.00020 -0.00161 2.15245 D54 1.12761 0.00001 -0.00157 0.00152 -0.00005 1.12756 D55 -0.97756 -0.00001 -0.00173 0.00160 -0.00012 -0.97769 D56 -3.06405 0.00000 -0.00160 0.00147 -0.00013 -3.06417 D57 -1.08189 -0.00002 -0.00113 0.00032 -0.00081 -1.08270 D58 3.09612 -0.00004 -0.00129 0.00041 -0.00088 3.09523 D59 1.00963 -0.00003 -0.00116 0.00028 -0.00088 1.00875 D60 -3.12190 0.00003 -0.00124 0.00120 -0.00004 -3.12194 D61 1.05611 0.00002 -0.00141 0.00129 -0.00012 1.05599 D62 -1.03038 0.00002 -0.00128 0.00116 -0.00012 -1.03050 D63 1.96265 -0.00005 -0.00104 0.00022 -0.00082 1.96182 D64 -1.21873 -0.00009 -0.00099 -0.00132 -0.00231 -1.22104 D65 -2.13049 0.00006 -0.00102 0.00103 0.00002 -2.13048 D66 0.97131 0.00002 -0.00097 -0.00050 -0.00147 0.96984 D67 -0.07479 0.00001 -0.00093 0.00038 -0.00055 -0.07534 D68 3.02702 -0.00003 -0.00088 -0.00116 -0.00204 3.02498 D69 -0.00082 0.00001 -0.00036 0.00011 -0.00025 -0.00107 D70 -3.14124 -0.00001 -0.00010 -0.00036 -0.00046 3.14149 D71 3.13516 0.00004 -0.00043 0.00107 0.00063 3.13579 D72 -0.00526 0.00002 -0.00017 0.00060 0.00043 -0.00483 D73 3.14102 0.00001 0.00020 0.00013 0.00033 3.14135 D74 0.00697 0.00000 0.00030 0.00005 0.00035 0.00731 D75 0.00492 -0.00002 0.00027 -0.00081 -0.00054 0.00439 D76 -3.12914 -0.00002 0.00037 -0.00088 -0.00052 -3.12965 D77 -3.13848 -0.00002 0.00023 -0.00048 -0.00025 -3.13874 D78 0.00321 -0.00001 0.00017 -0.00039 -0.00022 0.00298 D79 0.00197 -0.00000 -0.00003 -0.00003 -0.00006 0.00191 D80 -3.13953 0.00000 -0.00009 0.00007 -0.00003 -3.13955 D81 -0.00142 0.00001 -0.00018 0.00045 0.00027 -0.00114 D82 -3.14143 0.00000 0.00003 0.00008 0.00010 -3.14133 D83 3.13251 0.00001 -0.00027 0.00052 0.00025 3.13277 D84 -0.00750 0.00001 -0.00007 0.00015 0.00008 -0.00742 D85 0.00043 0.00000 0.00072 -0.00088 -0.00016 0.00028 D86 -3.13495 -0.00001 0.00050 -0.00103 -0.00053 -3.13549 D87 3.13812 0.00001 0.00028 0.00007 0.00035 3.13847 D88 0.00273 -0.00001 0.00005 -0.00008 -0.00003 0.00270 D89 -3.05354 -0.00002 -0.00067 -0.00113 -0.00180 -3.05534 D90 0.08843 -0.00002 -0.00085 -0.00080 -0.00164 0.08678 D91 0.09212 -0.00003 -0.00020 -0.00212 -0.00232 0.08980 D92 -3.04910 -0.00002 -0.00038 -0.00179 -0.00217 -3.05127 D93 -3.14156 0.00001 -0.00013 0.00036 0.00023 -3.14133 D94 0.00194 -0.00001 0.00014 -0.00038 -0.00024 0.00170 D95 -0.00006 0.00000 -0.00007 0.00027 0.00020 0.00014 D96 -3.13975 -0.00001 0.00020 -0.00047 -0.00027 -3.14002 D97 3.14132 -0.00001 0.00023 -0.00057 -0.00034 3.14098 D98 -0.00220 0.00001 -0.00004 0.00018 0.00013 -0.00206 D99 -0.00183 -0.00001 0.00003 -0.00020 -0.00017 -0.00200 D100 3.13784 0.00001 -0.00024 0.00054 0.00030 3.13814 D101 -3.13695 -0.00000 -0.00015 0.00007 -0.00008 -3.13703 D102 0.01115 -0.00001 -0.00017 -0.00006 -0.00023 0.01093 D103 0.00428 -0.00001 0.00002 -0.00026 -0.00024 0.00404 D104 -3.13081 -0.00001 0.00001 -0.00039 -0.00038 -3.13119 D105 3.13795 0.00000 0.00016 -0.00009 0.00007 3.13802 D106 -0.00164 0.00000 0.00014 -0.00008 0.00006 -0.00159 D107 -0.00328 0.00001 -0.00001 0.00022 0.00022 -0.00306 D108 3.14031 0.00001 -0.00003 0.00024 0.00021 3.14052 D109 -0.00242 0.00000 -0.00002 0.00013 0.00011 -0.00231 D110 -3.14072 -0.00000 0.00001 -0.00002 -0.00001 -3.14073 D111 3.13277 0.00001 -0.00001 0.00026 0.00025 3.13302 D112 -0.00553 0.00000 0.00002 0.00011 0.00013 -0.00540 D113 0.00044 -0.00000 -0.00000 -0.00007 -0.00007 0.00037 D114 -3.14000 -0.00000 -0.00005 0.00001 -0.00004 -3.14004 D115 3.14001 -0.00000 0.00003 -0.00009 -0.00006 3.13995 D116 -0.00043 -0.00000 -0.00002 -0.00001 -0.00003 -0.00046 D117 -0.00050 0.00000 0.00001 0.00003 0.00004 -0.00046 D118 -3.14088 -0.00000 0.00009 -0.00017 -0.00009 -3.14097 D119 3.13781 0.00000 -0.00002 0.00018 0.00016 3.13797 D120 -0.00257 0.00000 0.00006 -0.00002 0.00004 -0.00253 D121 0.00148 -0.00000 -0.00000 -0.00006 -0.00006 0.00143 D122 -3.14132 0.00000 -0.00008 0.00014 0.00007 -3.14126 D123 -3.14125 -0.00000 0.00004 -0.00013 -0.00009 -3.14134 D124 -0.00088 0.00000 -0.00003 0.00007 0.00003 -0.00084 Item Value Threshold Converged? Maximum Force 0.000421 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.026293 0.000006 NO RMS Displacement 0.005939 0.000004 NO Predicted change in Energy=-3.660239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764052 -1.773319 2.577715 2 9 0 -3.576307 -1.135374 1.746373 3 9 0 -7.048976 -1.132747 -1.416554 4 8 0 -0.881984 0.268526 -1.281148 5 7 0 -2.119551 2.067096 0.704241 6 7 0 1.551192 -1.021610 0.243671 7 7 0 -1.792672 2.770194 -0.416619 8 7 0 -3.448833 3.818297 0.713574 9 7 0 8.664412 1.005437 -1.655614 10 6 0 -1.573239 -0.218919 -0.145454 11 6 0 -0.893547 -1.575720 0.264926 12 6 0 -1.442163 0.812445 1.011489 13 6 0 -3.057927 -0.468715 -0.479901 14 6 0 -0.818180 -2.550649 -0.924554 15 6 0 0.479501 -1.400159 0.874852 16 6 0 -3.986626 -0.910423 0.467849 17 6 0 -3.547245 -0.264668 -1.776182 18 6 0 2.665772 -0.991604 1.065332 19 6 0 -5.326214 -1.141053 0.187877 20 6 0 -4.884246 -0.482146 -2.109529 21 6 0 -3.107532 2.708149 1.357847 22 6 0 2.426184 -1.368078 2.365834 23 6 0 -5.751346 -0.916894 -1.115841 24 6 0 3.960381 -0.571574 0.499041 25 6 0 -2.620896 3.805666 -0.364082 26 6 0 5.147898 -0.617385 1.252734 27 6 0 4.023448 -0.110338 -0.828232 28 6 0 6.357105 -0.212960 0.705209 29 6 0 5.227938 0.295926 -1.387301 30 6 0 6.406247 0.248341 -0.622727 31 6 0 7.651339 0.665985 -1.192506 32 1 0 -1.533449 -2.014837 1.034717 33 1 0 -0.383508 1.026171 1.171304 34 1 0 -1.873775 0.428250 1.934643 35 1 0 -0.169495 -2.151326 -1.705200 36 1 0 -1.811283 -2.723624 -1.346111 37 1 0 -0.414594 -3.511160 -0.593236 38 1 0 -1.069780 1.226181 -1.350833 39 1 0 -2.850631 0.066632 -2.536457 40 1 0 -6.006186 -1.481511 0.958961 41 1 0 -5.250272 -0.320691 -3.116779 42 1 0 -3.533187 2.341621 2.281126 43 1 0 3.115405 -1.424623 3.195234 44 1 0 -2.619870 4.572293 -1.126507 45 1 0 5.134078 -0.977119 2.275605 46 1 0 3.112752 -0.073805 -1.413583 47 1 0 7.264777 -0.254236 1.297030 48 1 0 5.262632 0.650870 -2.411457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465066 0.000000 3 F 8.798177 4.697185 0.000000 4 O 4.665767 4.289079 6.325638 0.000000 5 N 5.154982 3.669331 6.247880 2.950965 0.000000 6 N 2.575348 5.344371 8.759657 3.147995 4.819396 7 N 6.012186 4.807635 6.622806 2.799126 1.362911 8 N 7.244970 5.061797 6.481614 4.813367 2.198587 9 N 9.383935 12.883780 15.859998 9.582115 11.090080 10 C 3.910848 2.903650 5.695128 1.416064 2.499261 11 C 2.852309 3.096093 6.396320 2.406600 3.868616 12 C 3.742542 2.981379 6.412138 2.421948 1.458562 13 C 5.065425 2.381060 4.152918 2.433157 2.951793 14 C 3.920917 4.091958 6.409004 2.842355 5.066568 15 C 1.766341 4.156830 7.874009 3.047374 4.336592 16 C 5.269256 1.361466 3.602554 3.753361 3.522424 17 C 6.310287 3.628687 3.625606 2.762783 3.691603 18 C 2.552434 6.280768 10.027763 4.436268 5.690812 19 C 6.572855 2.343314 2.354183 4.888367 4.565254 20 C 7.452559 4.123759 2.364224 4.155457 4.696751 21 C 6.046552 3.891449 6.163179 4.227188 1.346944 22 C 1.723891 6.038856 10.204926 5.188731 5.935066 23 C 7.538317 3.601499 1.349395 5.014303 5.040519 24 C 3.997699 7.659985 11.188850 5.227173 6.631007 25 C 7.158010 5.457171 6.715916 4.046750 2.101259 26 C 4.723332 8.753499 12.496177 6.600369 7.766794 27 C 4.998964 8.089225 11.135081 4.940844 6.695231 28 C 6.101085 10.030331 13.604076 7.522091 8.777946 29 C 6.318972 9.454272 12.359797 6.110905 7.842014 30 C 6.794432 10.352714 13.549192 7.317940 8.818047 31 C 8.221891 11.744868 14.811647 8.543034 10.051420 32 H 2.778071 2.335204 6.099824 3.316834 4.137017 33 H 3.336469 3.898326 7.469030 2.614770 2.077382 34 H 3.495507 2.319263 6.360027 3.369046 2.064003 35 H 4.399745 4.954985 6.960465 2.557957 5.234807 36 H 4.788720 3.898885 5.474420 3.133813 5.220150 37 H 3.803187 4.595058 7.095754 3.870104 5.975555 38 H 5.271947 4.631664 6.428036 0.978379 2.456112 39 H 6.527335 4.507112 4.507638 2.343530 3.877945 40 H 6.967183 2.577624 2.617655 5.859878 5.269101 41 H 8.408893 5.207314 2.604906 4.774794 5.486633 42 H 5.957093 3.518141 6.172913 4.900653 2.135485 43 H 2.455969 6.852873 11.165502 6.235693 6.767710 44 H 8.089436 6.461089 7.228318 4.643982 3.142924 45 H 4.452228 8.727883 12.731185 7.098953 8.021942 46 H 4.933071 7.473671 10.216755 4.011563 6.037021 47 H 6.797587 10.886111 14.595166 8.560958 9.685328 48 H 7.141831 9.930008 12.479856 6.259400 8.136946 6 7 8 9 10 6 N 0.000000 7 N 5.098548 0.000000 8 N 6.974651 2.262460 0.000000 9 N 7.636367 10.677082 12.659223 0.000000 10 C 3.249277 3.009399 4.533751 10.420610 0.000000 11 C 2.506838 4.489978 5.985498 10.084911 1.572037 12 C 3.593533 2.448496 3.626379 10.454355 1.555445 13 C 4.698216 3.477846 4.467177 11.873022 1.542256 14 C 3.052316 5.433140 7.082886 10.153804 2.571785 15 C 1.300081 4.921637 6.533766 8.898479 2.578777 16 C 5.543469 4.375233 4.765543 12.970288 2.584329 17 C 5.535958 3.759964 4.783218 12.278121 2.560872 18 C 1.385033 6.018723 7.787636 6.882979 4.475741 19 C 6.878670 5.305581 5.328797 14.273875 3.878951 20 C 6.873386 4.795987 5.340798 13.637634 3.858710 21 C 6.070931 2.209397 1.328158 12.270242 3.630661 22 C 2.321471 6.531929 8.009012 7.792375 4.860301 23 C 7.428748 5.454780 5.574079 14.553377 4.345733 24 C 2.464130 6.715911 8.614722 5.409011 5.582176 25 C 6.409234 1.326995 1.359037 11.699038 4.164454 26 C 3.757380 7.901515 9.688641 4.843336 6.876582 27 C 2.844546 6.503395 8.581744 4.844384 5.639227 28 C 4.895276 8.750804 10.602241 3.518756 7.975839 29 C 4.232544 7.506876 9.597246 3.519197 6.932767 30 C 5.092640 8.580472 10.566593 2.596027 8.007392 31 C 6.490175 9.706649 11.695470 1.164480 9.325889 32 H 3.335756 5.007005 6.147950 10.970702 2.149351 33 H 2.965969 2.747519 4.171535 9.479280 2.167847 34 H 4.085570 3.319596 3.932460 11.147935 2.199080 35 H 2.834628 5.340084 7.227788 9.381126 2.852630 36 H 4.090293 5.571924 7.051284 11.123933 2.787793 37 H 3.280638 6.433172 8.039608 10.195913 3.518780 38 H 3.803223 1.944043 4.079305 9.741464 1.948005 39 H 5.318781 3.594752 4.999554 11.586779 2.725833 40 H 7.605072 6.141899 5.889672 15.107858 4.739714 41 H 7.618650 5.366510 5.920135 14.053898 4.728605 42 H 6.427555 3.238965 2.155205 12.886610 4.035598 43 H 3.364655 7.398054 8.759913 7.760630 5.881947 44 H 7.111040 2.106124 2.154434 11.846410 5.001361 45 H 4.119200 8.322878 9.955015 5.643427 7.171087 46 H 2.466433 5.757208 7.920079 5.660766 4.856719 47 H 5.860331 9.701606 11.476384 3.501979 8.955028 48 H 4.860214 7.632053 9.782026 3.502731 7.253994 11 12 13 14 15 11 C 0.000000 12 C 2.561575 0.000000 13 C 2.542591 2.544859 0.000000 14 C 1.539816 3.930397 3.090086 0.000000 15 C 1.512644 2.933782 3.900813 2.499093 0.000000 16 C 3.170321 3.120594 1.398505 3.829906 4.511295 17 C 3.595427 3.655496 1.400504 3.660434 4.952979 18 C 3.694671 4.486939 5.951630 4.304439 2.232260 19 C 4.454594 4.424968 2.458270 4.852508 5.851957 20 C 4.770704 4.823344 2.447714 4.713360 6.206372 21 C 4.944466 2.546981 3.670456 6.172961 5.475243 22 C 3.934151 4.642525 6.243600 4.769804 2.452272 23 C 5.093013 5.107367 2.803531 5.200180 6.558952 24 C 4.962231 5.600499 7.086999 5.364513 3.597821 25 C 5.686713 3.498711 4.298226 6.630736 6.184499 26 C 6.196227 6.747705 8.388069 6.638688 4.748628 27 C 5.245873 5.840292 7.098989 5.422708 4.138079 28 C 7.390732 7.872347 9.492772 7.720468 5.998704 29 C 6.611013 7.107126 8.370401 6.698706 5.526454 30 C 7.576419 8.036568 9.492375 7.753567 6.331400 31 C 8.953459 9.357929 10.792763 9.063734 7.744558 32 H 1.093105 2.828851 2.647375 2.153474 2.110771 33 H 2.802052 1.091774 3.480471 4.168357 2.592247 34 H 2.786520 1.089086 2.834923 4.261822 3.162933 35 H 2.176458 4.217110 3.560277 1.090714 2.764437 36 H 2.180680 4.265948 2.718281 1.092651 3.454262 37 H 2.170661 4.724892 4.031938 1.093268 2.722318 38 H 3.239195 2.427017 2.753893 3.809129 3.775130 39 H 3.791470 3.889465 2.135179 3.685003 4.987813 40 H 5.160392 5.108356 3.433411 5.621930 6.486743 41 H 5.656154 5.729597 3.432406 5.424206 7.066022 42 H 5.135983 2.884916 3.968266 6.448408 5.663938 43 H 4.968021 5.526721 7.247787 5.806348 3.511804 44 H 6.535621 4.482687 5.101152 7.350046 7.020094 45 H 6.382274 6.931629 8.657958 6.938760 4.879156 46 H 4.596039 5.235806 6.253399 4.671844 3.732313 47 H 8.328854 8.776682 10.476722 8.691556 6.894298 48 H 7.072430 7.529737 8.614876 7.031136 6.155070 16 17 18 19 20 16 C 0.000000 17 C 2.376075 0.000000 18 C 6.679669 6.870533 0.000000 19 C 1.387830 2.791113 8.041400 0.000000 20 C 2.762611 1.394987 8.206221 2.430549 0.000000 21 C 3.828704 4.342019 6.863292 4.594317 5.035612 22 C 6.703427 7.352256 1.374933 8.055726 8.617200 23 C 2.371150 2.391550 8.695457 1.389483 1.388627 24 C 7.954289 7.850814 1.474152 9.309242 9.221716 25 C 4.979842 4.406787 7.280514 5.665107 5.153123 26 C 9.172865 9.214350 2.517162 10.541118 10.581447 27 C 8.153604 7.631371 2.491084 9.461027 9.007052 28 C 10.369935 10.210588 3.789711 11.731536 11.591513 29 C 9.476553 8.801666 3.773306 10.767368 10.167757 30 C 10.513987 10.033227 4.286976 11.842219 11.411373 31 C 11.861032 11.252336 5.718506 13.175270 12.621411 32 H 2.749390 3.875516 4.322199 3.983178 4.843890 33 H 4.150627 4.512557 3.657971 5.485830 5.770227 34 H 2.899599 4.129269 4.835201 4.175314 5.123191 35 H 4.564260 3.869587 4.130320 5.585350 5.017820 36 H 3.363074 3.040557 5.372056 4.148781 3.879450 37 H 4.544133 4.663965 4.311343 5.509224 5.608196 38 H 4.047304 2.922565 4.970994 5.107706 4.247840 39 H 3.357227 1.083073 6.672590 3.874146 2.149189 40 H 2.155448 3.874030 8.686437 1.082980 3.416593 41 H 3.846315 2.168096 8.977970 3.405805 1.083788 42 H 3.750916 4.822312 7.142523 4.441358 5.392297 43 H 7.625082 8.393532 2.219494 8.965799 9.644853 44 H 5.871130 4.967725 7.981173 6.457107 5.625040 45 H 9.298370 9.606765 2.749091 10.667858 10.947201 46 H 7.391947 6.672590 2.680889 8.655625 8.037603 47 H 11.300982 11.240310 4.663501 12.670822 12.619641 48 H 9.812075 8.880073 4.639985 11.049488 10.214402 21 22 23 24 25 21 C 0.000000 22 C 6.946487 0.000000 23 C 5.123458 8.899305 0.000000 24 C 7.838975 2.544228 9.851128 0.000000 25 C 2.099142 7.726130 5.715543 7.951001 0.000000 26 C 8.900694 3.034841 11.157660 1.407249 9.084692 27 C 7.973311 3.786188 9.812230 1.406544 7.726437 28 C 9.926639 4.420872 12.264841 2.432158 9.894303 29 C 9.101358 4.970388 11.049403 2.432600 8.658490 30 C 10.024237 5.233088 12.223257 2.812985 9.706223 31 C 11.244022 6.640891 13.496049 4.244532 10.773239 32 H 4.988863 4.227158 4.860147 5.705447 6.084196 33 H 3.206892 3.879910 6.149814 4.676975 3.884444 34 H 2.655709 4.679996 5.113748 6.090811 4.153224 35 H 6.452039 4.891252 5.747018 4.940665 6.579796 36 H 6.204499 5.794150 4.340667 6.430242 6.652179 37 H 7.052549 4.628058 5.956866 5.382810 7.645667 38 H 3.699407 5.724121 5.154129 5.653006 3.167551 39 H 4.712666 7.344088 3.376332 7.484079 4.330401 40 H 5.110241 8.549680 2.165303 10.018582 6.415986 41 H 5.812700 9.491262 2.147158 9.898142 5.614070 42 H 1.080726 7.020196 5.203608 8.235053 3.157978 43 H 7.692902 1.079873 9.872306 2.951463 8.539895 44 H 3.144020 8.540908 6.319606 8.508905 1.081208 45 H 9.074559 2.737458 11.401666 2.167537 9.485916 46 H 7.356087 4.053457 8.909078 2.150436 7.001890 47 H 10.787225 5.078874 13.254453 3.414165 10.815203 48 H 9.407427 5.911353 11.200188 3.414853 8.734672 26 27 28 29 30 26 C 0.000000 27 C 2.419071 0.000000 28 C 1.387632 2.794266 0.000000 29 C 2.794697 1.388670 2.431580 0.000000 30 C 2.418735 2.418391 1.406637 1.405436 0.000000 31 C 3.727392 3.727863 2.459453 2.459219 1.431547 32 H 6.829407 6.162532 8.100381 7.544677 8.420682 33 H 5.770993 4.971022 6.869392 6.210317 7.065716 34 H 7.131777 6.534584 8.346858 7.841374 8.667830 35 H 6.275111 4.745048 7.222454 5.934845 7.083117 36 H 7.721428 6.414168 8.788283 7.659636 8.768334 37 H 6.536273 5.596163 7.643297 6.852928 7.788363 38 H 6.988335 5.291538 7.839455 6.366157 7.574780 39 H 8.877067 7.085359 9.765704 8.163113 9.454373 40 H 11.191363 10.279482 12.430791 11.613345 12.631811 41 H 11.282846 9.554244 12.220900 10.637866 11.933924 42 H 9.229006 8.531292 10.335727 9.715942 10.564400 43 H 2.925058 4.328991 4.263445 5.331295 5.310864 44 H 9.640112 8.133245 10.336339 8.941108 10.021035 45 H 1.084373 3.408609 2.132106 3.878961 3.394186 46 H 3.398021 1.083207 3.877431 2.147418 3.402403 47 H 2.148259 3.878615 1.084354 3.414238 2.162204 48 H 3.879166 2.149794 3.414335 1.084474 2.160889 31 32 33 34 35 31 C 0.000000 32 H 9.823831 0.000000 33 H 8.383084 3.254036 0.000000 34 H 10.028129 2.625712 1.777946 0.000000 35 H 8.328598 3.063682 4.291451 4.775692 0.000000 36 H 10.052575 2.499583 4.736758 4.549897 1.775370 37 H 9.103128 2.478114 4.868464 4.902890 1.773608 38 H 8.740527 4.050931 2.621478 3.475263 3.513352 39 H 10.604565 4.338291 4.555755 4.590834 3.577543 40 H 13.991731 4.505059 6.160201 4.655746 6.450842 41 H 13.081587 5.824073 6.624733 6.121970 5.581942 42 H 11.830786 4.952900 3.589233 2.556304 6.884169 43 H 6.648127 5.160236 4.727058 5.469382 5.944149 44 H 10.989146 7.017228 4.780819 5.205804 7.179573 45 H 4.589574 6.860946 5.972973 7.155509 6.734498 46 H 4.603796 5.599014 4.485021 6.027281 3.895418 47 H 2.682168 8.976486 7.755741 9.186156 8.238976 48 H 2.681789 8.072721 6.697456 8.358615 6.152975 36 37 38 39 40 36 H 0.000000 37 H 1.771377 0.000000 38 H 4.018807 4.842068 0.000000 39 H 3.206664 4.744573 2.433452 0.000000 40 H 4.945039 6.147739 6.085627 4.957038 0.000000 41 H 4.553679 6.319110 4.794569 2.499014 4.304714 42 H 6.463630 7.227906 4.528102 5.371272 4.741328 43 H 6.825209 5.582745 6.723783 8.406528 9.391889 44 H 7.343871 8.395822 3.694531 4.726752 7.243263 45 H 8.025282 6.740874 7.516212 9.380881 11.229134 46 H 5.592157 4.993050 4.380351 6.069802 9.527100 47 H 9.770309 8.552976 8.869479 10.822202 13.331878 48 H 7.909642 7.270441 6.446344 8.135231 11.953787 41 42 43 44 45 41 H 0.000000 42 H 6.258887 0.000000 43 H 10.537776 7.695711 0.000000 44 H 5.900973 4.173968 9.355952 0.000000 45 H 11.719362 9.280924 2.262966 10.123935 0.000000 46 H 8.538267 7.978324 4.802697 7.384550 4.302539 47 H 13.270742 11.149123 4.710655 11.263888 2.453578 48 H 10.581236 10.111647 6.352419 8.897330 4.963409 46 47 48 46 H 0.000000 47 H 4.961783 0.000000 48 H 2.478485 4.310531 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691159 0.0621377 0.0589278 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.5837553697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= -0.000181 -0.000387 0.000769 Rot= 1.000000 0.000037 -0.000023 0.000017 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3169 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3166 598. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -1795.44381159 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002935 0.000002198 0.000016938 2 9 -0.000037564 -0.000000180 0.000038340 3 9 0.000070810 0.000011482 0.000014380 4 8 0.000041535 -0.000013897 0.000045608 5 7 -0.000081529 -0.000076845 -0.000169666 6 7 -0.000068777 0.000035634 0.000022297 7 7 0.000048677 0.000048359 0.000020087 8 7 0.000060429 -0.000060172 0.000052274 9 7 0.000022220 0.000038138 -0.000019015 10 6 0.000016014 0.000094462 -0.000070450 11 6 0.000012477 -0.000086144 0.000059832 12 6 0.000057149 0.000045163 0.000081042 13 6 -0.000031625 -0.000038556 -0.000010618 14 6 0.000003680 -0.000040560 -0.000056698 15 6 -0.000016005 -0.000025655 -0.000016019 16 6 -0.000096768 -0.000002140 -0.000035710 17 6 -0.000058582 0.000007005 -0.000049974 18 6 -0.000003593 -0.000048214 0.000043073 19 6 0.000099689 -0.000000720 0.000091576 20 6 0.000039716 0.000012993 0.000010678 21 6 -0.000031962 0.000075037 0.000158230 22 6 0.000041061 0.000012515 -0.000028154 23 6 -0.000104333 -0.000002216 -0.000067558 24 6 0.000045879 -0.000012001 0.000055462 25 6 -0.000023490 -0.000016891 -0.000048575 26 6 0.000041468 0.000000138 0.000046257 27 6 0.000044601 0.000054929 -0.000181768 28 6 0.000005199 -0.000034954 0.000094449 29 6 -0.000061877 0.000000396 -0.000024294 30 6 -0.000015949 0.000039267 -0.000059842 31 6 -0.000069052 -0.000073904 0.000050008 32 1 0.000059203 0.000035820 -0.000037606 33 1 -0.000006437 0.000017375 0.000031199 34 1 -0.000000533 0.000002415 -0.000042306 35 1 -0.000002959 -0.000006465 -0.000002849 36 1 0.000016616 0.000000427 0.000005364 37 1 -0.000018588 0.000016658 -0.000003213 38 1 -0.000011317 0.000016769 0.000001853 39 1 -0.000008135 0.000001612 0.000011574 40 1 -0.000017193 -0.000006811 0.000001226 41 1 -0.000016370 0.000004008 -0.000016151 42 1 -0.000003292 -0.000022670 -0.000014322 43 1 0.000017570 -0.000013776 -0.000000488 44 1 0.000008014 -0.000014513 -0.000001273 45 1 0.000007240 0.000014094 -0.000003669 46 1 0.000042491 0.000008224 0.000011687 47 1 -0.000003082 -0.000008323 0.000020812 48 1 -0.000015659 0.000010486 -0.000024028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181768 RMS 0.000046737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159478 RMS 0.000030629 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= -3.63D-06 DEPred=-3.66D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 6.3045D-01 5.7263D-02 Trust test= 9.93D-01 RLast= 1.91D-02 DXMaxT set to 3.75D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00342 0.00479 0.00632 0.00715 Eigenvalues --- 0.00939 0.01073 0.01170 0.01460 0.01533 Eigenvalues --- 0.01580 0.01650 0.01662 0.01732 0.01744 Eigenvalues --- 0.01902 0.02013 0.02020 0.02085 0.02091 Eigenvalues --- 0.02111 0.02118 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02189 0.02196 0.02227 Eigenvalues --- 0.02228 0.02239 0.02324 0.02433 0.02447 Eigenvalues --- 0.02499 0.02891 0.03231 0.03785 0.04761 Eigenvalues --- 0.04903 0.05084 0.05464 0.05508 0.05614 Eigenvalues --- 0.05800 0.06682 0.07575 0.09367 0.12857 Eigenvalues --- 0.14869 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16020 0.16045 0.16133 0.17024 Eigenvalues --- 0.17272 0.18548 0.18953 0.21921 0.22310 Eigenvalues --- 0.22621 0.23043 0.23193 0.23584 0.23899 Eigenvalues --- 0.24092 0.24422 0.24707 0.24886 0.24958 Eigenvalues --- 0.24999 0.25000 0.25012 0.25078 0.25443 Eigenvalues --- 0.25913 0.26747 0.27650 0.28178 0.28963 Eigenvalues --- 0.30354 0.30981 0.31847 0.32960 0.34418 Eigenvalues --- 0.34521 0.34607 0.34654 0.34801 0.35035 Eigenvalues --- 0.35255 0.35363 0.35431 0.35438 0.35534 Eigenvalues --- 0.35590 0.35625 0.35658 0.35870 0.35997 Eigenvalues --- 0.36044 0.38432 0.40617 0.41121 0.41809 Eigenvalues --- 0.42367 0.42432 0.43428 0.44701 0.45178 Eigenvalues --- 0.45757 0.46117 0.46519 0.46860 0.46972 Eigenvalues --- 0.47091 0.47567 0.47860 0.48455 0.50768 Eigenvalues --- 0.51498 0.52178 0.53734 0.54811 0.58882 Eigenvalues --- 0.61342 0.64472 1.25212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.86442853D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55356 -0.21680 -0.21390 -0.05959 0.00044 RFO-DIIS coefs: -0.02593 -0.03778 Iteration 1 RMS(Cart)= 0.00291092 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33790 0.00003 -0.00070 0.00048 -0.00022 3.33768 R2 3.25768 0.00002 -0.00010 0.00019 0.00009 3.25777 R3 2.57280 0.00002 -0.00024 0.00022 -0.00002 2.57278 R4 2.54999 -0.00007 0.00037 -0.00040 -0.00004 2.54995 R5 2.67597 -0.00002 0.00044 -0.00036 0.00007 2.67605 R6 1.84887 0.00002 0.00011 -0.00005 0.00006 1.84893 R7 2.57553 0.00000 0.00022 -0.00015 0.00006 2.57559 R8 2.75628 -0.00003 0.00041 -0.00042 -0.00001 2.75627 R9 2.54535 0.00005 -0.00036 0.00033 -0.00002 2.54533 R10 2.45680 -0.00000 0.00026 -0.00019 0.00007 2.45686 R11 2.61733 0.00006 -0.00009 0.00012 0.00002 2.61736 R12 2.50766 -0.00003 -0.00003 -0.00002 -0.00005 2.50761 R13 2.50985 -0.00005 0.00033 -0.00037 -0.00004 2.50982 R14 2.56821 0.00004 -0.00008 0.00011 0.00003 2.56824 R15 2.20055 0.00004 -0.00002 0.00002 -0.00000 2.20054 R16 2.97072 0.00011 -0.00021 0.00053 0.00032 2.97104 R17 2.93937 0.00003 -0.00012 0.00005 -0.00006 2.93930 R18 2.91444 0.00016 -0.00036 0.00079 0.00043 2.91487 R19 2.90983 0.00006 -0.00005 0.00025 0.00021 2.91003 R20 2.85848 0.00003 0.00018 -0.00002 0.00016 2.85864 R21 2.06567 -0.00007 0.00008 -0.00020 -0.00012 2.06555 R22 2.06315 0.00000 -0.00000 0.00003 0.00003 2.06318 R23 2.05807 -0.00004 0.00010 -0.00018 -0.00008 2.05799 R24 2.64279 0.00008 0.00009 0.00015 0.00024 2.64303 R25 2.64657 0.00006 -0.00022 0.00024 0.00001 2.64658 R26 2.06115 -0.00000 -0.00004 -0.00001 -0.00005 2.06111 R27 2.06481 -0.00002 0.00005 -0.00009 -0.00004 2.06477 R28 2.06598 -0.00002 0.00003 -0.00007 -0.00004 2.06593 R29 2.62262 -0.00006 0.00006 -0.00018 -0.00011 2.62250 R30 2.63614 -0.00002 0.00016 -0.00013 0.00004 2.63618 R31 2.04671 -0.00001 0.00002 -0.00004 -0.00002 2.04669 R32 2.59825 -0.00003 0.00008 -0.00011 -0.00003 2.59822 R33 2.78574 0.00005 -0.00003 0.00019 0.00016 2.78590 R34 2.62574 0.00006 -0.00008 0.00018 0.00011 2.62585 R35 2.04653 0.00001 -0.00002 0.00005 0.00003 2.04657 R36 2.62412 0.00000 -0.00013 0.00006 -0.00007 2.62405 R37 2.04806 0.00002 -0.00005 0.00009 0.00004 2.04810 R38 2.04228 -0.00001 0.00005 -0.00004 0.00001 2.04229 R39 2.04066 0.00001 -0.00001 0.00004 0.00003 2.04069 R40 2.65932 0.00003 0.00001 0.00003 0.00004 2.65936 R41 2.65798 0.00015 -0.00015 0.00042 0.00027 2.65826 R42 2.04319 -0.00001 0.00006 -0.00005 0.00001 2.04319 R43 2.62225 -0.00007 0.00000 -0.00015 -0.00015 2.62209 R44 2.04917 -0.00001 0.00004 -0.00001 0.00002 2.04919 R45 2.62421 -0.00008 0.00010 -0.00023 -0.00013 2.62407 R46 2.04697 -0.00004 0.00003 -0.00014 -0.00010 2.04686 R47 2.65816 0.00009 -0.00006 0.00023 0.00017 2.65833 R48 2.04913 0.00001 -0.00000 0.00004 0.00004 2.04917 R49 2.65589 0.00004 -0.00005 0.00009 0.00003 2.65592 R50 2.04936 0.00002 -0.00002 0.00009 0.00007 2.04943 R51 2.70523 -0.00006 0.00007 -0.00017 -0.00010 2.70513 A1 1.55797 0.00002 0.00024 -0.00009 0.00015 1.55811 A2 1.87586 -0.00001 -0.00018 -0.00011 -0.00030 1.87557 A3 2.10089 0.00003 0.00048 -0.00029 0.00020 2.10108 A4 1.90654 0.00005 -0.00013 0.00039 0.00026 1.90680 A5 2.27553 -0.00008 -0.00032 -0.00008 -0.00040 2.27512 A6 1.96238 0.00002 -0.00007 0.00017 0.00010 1.96248 A7 1.79292 -0.00003 0.00039 -0.00047 -0.00007 1.79284 A8 1.79295 0.00004 0.00035 -0.00003 0.00032 1.79327 A9 1.87067 -0.00002 -0.00002 0.00000 -0.00002 1.87065 A10 1.90409 -0.00000 0.00010 -0.00055 -0.00044 1.90364 A11 1.93025 0.00001 -0.00006 0.00018 0.00012 1.93037 A12 1.91950 -0.00001 0.00042 -0.00038 0.00004 1.91954 A13 1.91033 0.00003 -0.00003 0.00028 0.00026 1.91058 A14 1.92817 -0.00001 -0.00039 0.00044 0.00004 1.92822 A15 1.94547 0.00001 -0.00005 0.00019 0.00014 1.94561 A16 1.97964 -0.00000 0.00038 -0.00028 0.00010 1.97974 A17 1.85193 -0.00000 0.00018 -0.00021 -0.00003 1.85190 A18 1.91828 0.00000 0.00006 0.00004 0.00010 1.91839 A19 1.89474 0.00000 -0.00039 0.00035 -0.00004 1.89470 A20 1.86925 -0.00001 -0.00022 -0.00009 -0.00031 1.86894 A21 1.95471 -0.00001 0.00024 -0.00047 -0.00023 1.95448 A22 1.88891 0.00000 0.00005 -0.00000 0.00005 1.88896 A23 1.87334 -0.00001 -0.00039 0.00020 -0.00019 1.87316 A24 1.89694 0.00002 0.00030 0.00004 0.00034 1.89728 A25 1.94247 -0.00001 -0.00022 0.00014 -0.00007 1.94239 A26 1.90632 -0.00000 0.00001 0.00009 0.00010 1.90642 A27 2.14537 0.00006 -0.00054 0.00054 -0.00000 2.14537 A28 2.11001 -0.00002 0.00033 -0.00027 0.00006 2.11007 A29 2.02780 -0.00004 0.00021 -0.00027 -0.00006 2.02774 A30 1.92857 0.00001 0.00007 -0.00002 0.00005 1.92862 A31 1.93240 0.00000 0.00000 0.00001 0.00002 1.93242 A32 1.91796 -0.00001 0.00005 -0.00010 -0.00005 1.91791 A33 1.89903 -0.00000 -0.00007 0.00009 0.00002 1.89905 A34 1.89548 0.00000 -0.00006 0.00009 0.00004 1.89551 A35 1.88953 -0.00000 0.00000 -0.00008 -0.00007 1.88945 A36 1.97878 -0.00003 -0.00002 -0.00010 -0.00012 1.97866 A37 2.10649 0.00004 0.00007 0.00017 0.00024 2.10672 A38 2.19726 -0.00001 -0.00006 -0.00004 -0.00011 2.19716 A39 2.08111 0.00005 -0.00011 0.00026 0.00015 2.08126 A40 2.04080 -0.00007 0.00028 -0.00041 -0.00013 2.04067 A41 2.16127 0.00002 -0.00016 0.00015 -0.00001 2.16126 A42 2.13332 0.00002 -0.00008 0.00014 0.00005 2.13338 A43 2.05960 -0.00001 0.00025 -0.00029 -0.00004 2.05956 A44 2.09024 -0.00001 -0.00016 0.00015 -0.00001 2.09023 A45 1.99870 -0.00000 0.00005 -0.00005 -0.00000 1.99870 A46 2.07716 0.00008 -0.00001 0.00026 0.00026 2.07742 A47 2.20732 -0.00007 -0.00004 -0.00022 -0.00025 2.20706 A48 2.04632 0.00001 -0.00007 0.00008 0.00001 2.04632 A49 2.11140 0.00001 -0.00003 0.00011 0.00008 2.11148 A50 2.12547 -0.00002 0.00011 -0.00019 -0.00008 2.12539 A51 2.06722 0.00000 -0.00011 0.00007 -0.00003 2.06719 A52 2.12064 0.00001 -0.00010 0.00014 0.00004 2.12068 A53 2.09533 -0.00001 0.00021 -0.00022 -0.00001 2.09532 A54 1.92934 -0.00006 -0.00012 -0.00023 -0.00036 1.92898 A55 2.14366 0.00002 0.00010 0.00004 0.00014 2.14380 A56 2.21016 0.00004 0.00002 0.00020 0.00022 2.21038 A57 1.92691 -0.00000 -0.00020 0.00008 -0.00012 1.92679 A58 2.10443 0.00001 0.00004 0.00008 0.00011 2.10454 A59 2.25183 -0.00001 0.00016 -0.00015 0.00001 2.25184 A60 2.06862 0.00000 -0.00015 0.00010 -0.00005 2.06857 A61 2.08413 -0.00000 -0.00006 0.00007 0.00000 2.08414 A62 2.13043 -0.00000 0.00022 -0.00017 0.00004 2.13047 A63 2.12476 -0.00009 0.00010 -0.00041 -0.00031 2.12445 A64 2.08899 0.00006 0.00002 0.00020 0.00021 2.08920 A65 2.06944 0.00003 -0.00011 0.00021 0.00010 2.06953 A66 2.00300 -0.00001 -0.00049 0.00034 -0.00015 2.00285 A67 2.12324 -0.00002 0.00025 -0.00029 -0.00004 2.12320 A68 2.15694 0.00002 0.00025 -0.00005 0.00019 2.15713 A69 2.11126 -0.00002 0.00005 -0.00011 -0.00006 2.11121 A70 2.10047 0.00002 0.00002 0.00008 0.00009 2.10056 A71 2.07144 0.00000 -0.00006 0.00003 -0.00003 2.07140 A72 2.11149 -0.00001 0.00007 -0.00012 -0.00004 2.11145 A73 2.07521 0.00002 0.00007 0.00002 0.00010 2.07531 A74 2.09649 -0.00001 -0.00015 0.00009 -0.00006 2.09643 A75 2.09269 -0.00003 0.00007 -0.00013 -0.00005 2.09264 A76 2.09784 -0.00001 -0.00005 -0.00003 -0.00008 2.09777 A77 2.09265 0.00004 -0.00002 0.00015 0.00013 2.09278 A78 2.09241 -0.00004 0.00004 -0.00014 -0.00010 2.09230 A79 2.09867 0.00000 -0.00005 0.00001 -0.00004 2.09863 A80 2.09210 0.00004 0.00002 0.00013 0.00014 2.09225 A81 2.08908 0.00007 -0.00012 0.00028 0.00016 2.08924 A82 2.09649 -0.00004 0.00011 -0.00021 -0.00010 2.09639 A83 2.09762 -0.00003 0.00000 -0.00007 -0.00006 2.09756 A84 3.14116 0.00003 -0.00020 0.00209 0.00189 3.14305 A85 3.14179 -0.00004 0.00044 -0.00287 -0.00243 3.13936 D1 0.00683 -0.00001 0.00017 -0.00060 -0.00044 0.00639 D2 3.11200 -0.00000 -0.00030 0.00011 -0.00019 3.11181 D3 -0.00375 0.00000 0.00014 0.00006 0.00020 -0.00355 D4 3.13259 0.00001 0.00012 0.00049 0.00061 3.13320 D5 -2.79690 0.00001 -0.00294 0.00098 -0.00196 -2.79887 D6 -0.71916 -0.00001 -0.00240 0.00023 -0.00217 -0.72133 D7 1.40501 -0.00002 -0.00286 0.00053 -0.00233 1.40268 D8 3.11950 -0.00000 0.00134 -0.00007 0.00128 3.12077 D9 -0.00123 -0.00003 0.00003 -0.00120 -0.00117 -0.00240 D10 -0.99018 -0.00002 0.00263 -0.00019 0.00244 -0.98774 D11 1.10055 0.00001 0.00318 -0.00043 0.00276 1.10330 D12 -3.12715 0.00000 0.00302 -0.00021 0.00280 -3.12435 D13 2.12555 0.00002 0.00426 0.00121 0.00548 2.13103 D14 -2.06691 0.00004 0.00481 0.00098 0.00579 -2.06111 D15 -0.01142 0.00004 0.00464 0.00119 0.00584 -0.00558 D16 -0.00350 0.00002 0.00011 0.00064 0.00075 -0.00275 D17 -3.13792 0.00001 -0.00022 0.00034 0.00012 -3.13780 D18 -3.12147 -0.00002 -0.00138 -0.00064 -0.00203 -3.12349 D19 0.02731 -0.00003 -0.00171 -0.00094 -0.00266 0.02465 D20 -0.00789 0.00001 -0.00043 0.00097 0.00054 -0.00735 D21 -3.11082 0.00001 0.00006 0.00020 0.00027 -3.11055 D22 0.00500 -0.00001 0.00055 -0.00094 -0.00039 0.00461 D23 -3.13346 -0.00001 0.00003 -0.00046 -0.00043 -3.13389 D24 0.00565 0.00003 -0.00017 0.00142 0.00125 0.00690 D25 -3.14018 0.00001 0.00011 0.00037 0.00048 -3.13970 D26 0.00646 0.00000 -0.00020 0.00022 0.00002 0.00648 D27 3.14054 0.00002 0.00015 0.00053 0.00067 3.14121 D28 -0.00770 -0.00002 0.00024 -0.00107 -0.00083 -0.00853 D29 3.13822 -0.00000 -0.00005 0.00001 -0.00004 3.13818 D30 -0.92711 -0.00002 -0.00113 -0.00001 -0.00114 -0.92825 D31 1.24918 -0.00001 -0.00079 -0.00002 -0.00081 1.24837 D32 -2.98672 -0.00002 -0.00074 -0.00042 -0.00115 -2.98787 D33 -2.99489 -0.00000 -0.00147 0.00085 -0.00062 -2.99551 D34 -0.81860 0.00001 -0.00113 0.00084 -0.00029 -0.81889 D35 1.22869 -0.00000 -0.00108 0.00044 -0.00063 1.22806 D36 1.16694 0.00000 -0.00123 0.00036 -0.00086 1.16607 D37 -2.93996 0.00001 -0.00089 0.00036 -0.00053 -2.94049 D38 -0.89267 -0.00000 -0.00084 -0.00004 -0.00088 -0.89354 D39 1.14629 0.00003 -0.00032 0.00049 0.00017 1.14646 D40 -0.93973 0.00002 -0.00073 0.00075 0.00002 -0.93971 D41 -3.03978 0.00001 -0.00080 0.00052 -0.00028 -3.04006 D42 -3.08980 0.00000 -0.00005 -0.00005 -0.00010 -3.08990 D43 1.10736 -0.00001 -0.00046 0.00021 -0.00024 1.10712 D44 -0.99269 -0.00002 -0.00053 -0.00001 -0.00054 -0.99324 D45 -0.97914 0.00002 -0.00006 0.00034 0.00028 -0.97886 D46 -3.06516 0.00001 -0.00047 0.00060 0.00013 -3.06502 D47 1.11797 0.00000 -0.00055 0.00038 -0.00017 1.11780 D48 -3.10400 0.00002 -0.00057 0.00089 0.00032 -3.10368 D49 0.04254 0.00001 -0.00064 0.00030 -0.00034 0.04220 D50 1.12204 0.00002 -0.00049 0.00060 0.00011 1.12215 D51 -2.01461 0.00001 -0.00056 0.00002 -0.00054 -2.01516 D52 -0.99408 0.00002 -0.00074 0.00061 -0.00013 -0.99421 D53 2.15245 0.00001 -0.00081 0.00002 -0.00079 2.15166 D54 1.12756 0.00000 0.00025 0.00067 0.00092 1.12848 D55 -0.97769 -0.00000 0.00029 0.00056 0.00085 -0.97684 D56 -3.06417 0.00001 0.00026 0.00071 0.00096 -3.06321 D57 -1.08270 -0.00000 -0.00026 0.00086 0.00060 -1.08209 D58 3.09523 -0.00001 -0.00022 0.00075 0.00054 3.09577 D59 1.00875 0.00000 -0.00025 0.00090 0.00065 1.00940 D60 -3.12194 0.00001 0.00020 0.00074 0.00094 -3.12101 D61 1.05599 -0.00000 0.00024 0.00063 0.00087 1.05686 D62 -1.03050 0.00001 0.00021 0.00078 0.00098 -1.02951 D63 1.96182 -0.00001 -0.00065 -0.00016 -0.00081 1.96101 D64 -1.22104 -0.00000 -0.00117 0.00065 -0.00053 -1.22157 D65 -2.13048 0.00000 -0.00038 -0.00009 -0.00047 -2.13094 D66 0.96984 0.00001 -0.00090 0.00072 -0.00018 0.96966 D67 -0.07534 0.00000 -0.00094 0.00031 -0.00063 -0.07597 D68 3.02498 0.00001 -0.00146 0.00112 -0.00034 3.02464 D69 -0.00107 0.00000 -0.00018 -0.00023 -0.00040 -0.00147 D70 3.14149 -0.00001 -0.00021 -0.00021 -0.00041 3.14107 D71 3.13579 0.00002 -0.00010 0.00033 0.00023 3.13602 D72 -0.00483 0.00001 -0.00014 0.00035 0.00022 -0.00462 D73 3.14135 0.00001 0.00013 0.00027 0.00040 -3.14144 D74 0.00731 0.00001 0.00026 0.00005 0.00030 0.00762 D75 0.00439 -0.00001 0.00006 -0.00028 -0.00022 0.00416 D76 -3.12965 -0.00001 0.00019 -0.00050 -0.00031 -3.12997 D77 -3.13874 -0.00001 0.00008 -0.00017 -0.00009 -3.13883 D78 0.00298 -0.00001 0.00000 -0.00009 -0.00009 0.00289 D79 0.00191 -0.00000 0.00011 -0.00019 -0.00008 0.00183 D80 -3.13955 0.00000 0.00003 -0.00011 -0.00008 -3.13963 D81 -0.00114 0.00000 0.00003 0.00006 0.00009 -0.00105 D82 -3.14133 0.00000 -0.00001 0.00003 0.00002 -3.14130 D83 3.13277 0.00000 -0.00010 0.00028 0.00019 3.13295 D84 -0.00742 0.00000 -0.00013 0.00025 0.00012 -0.00730 D85 0.00028 0.00000 -0.00041 0.00046 0.00005 0.00033 D86 -3.13549 -0.00000 -0.00039 -0.00002 -0.00041 -3.13590 D87 3.13847 0.00000 0.00015 -0.00006 0.00009 3.13856 D88 0.00270 -0.00001 0.00018 -0.00054 -0.00036 0.00234 D89 -3.05534 -0.00003 -0.00202 -0.00181 -0.00383 -3.05916 D90 0.08678 -0.00003 -0.00197 -0.00176 -0.00372 0.08306 D91 0.08980 -0.00002 -0.00261 -0.00127 -0.00388 0.08592 D92 -3.05127 -0.00002 -0.00256 -0.00121 -0.00377 -3.05504 D93 -3.14133 -0.00000 0.00013 -0.00008 0.00004 -3.14128 D94 0.00170 -0.00000 -0.00000 -0.00006 -0.00007 0.00164 D95 0.00014 -0.00000 0.00020 -0.00016 0.00004 0.00018 D96 -3.14002 -0.00001 0.00007 -0.00014 -0.00007 -3.14009 D97 3.14098 0.00000 -0.00020 0.00014 -0.00005 3.14093 D98 -0.00206 0.00000 -0.00006 0.00012 0.00006 -0.00200 D99 -0.00200 0.00000 -0.00016 0.00018 0.00002 -0.00198 D100 3.13814 0.00000 -0.00003 0.00015 0.00013 3.13827 D101 -3.13703 -0.00000 -0.00011 -0.00011 -0.00022 -3.13725 D102 0.01093 -0.00001 -0.00024 -0.00026 -0.00050 0.01042 D103 0.00404 -0.00000 -0.00016 -0.00016 -0.00032 0.00372 D104 -3.13119 -0.00001 -0.00029 -0.00031 -0.00061 -3.13179 D105 3.13802 0.00000 0.00010 0.00008 0.00018 3.13820 D106 -0.00159 0.00000 0.00008 0.00004 0.00012 -0.00147 D107 -0.00306 0.00000 0.00015 0.00014 0.00028 -0.00278 D108 3.14052 0.00000 0.00012 0.00010 0.00022 3.14074 D109 -0.00231 0.00000 0.00007 0.00005 0.00012 -0.00219 D110 -3.14073 -0.00000 -0.00002 0.00001 -0.00001 -3.14074 D111 3.13302 0.00001 0.00020 0.00020 0.00040 3.13342 D112 -0.00540 0.00000 0.00011 0.00016 0.00027 -0.00513 D113 0.00037 -0.00000 -0.00004 0.00000 -0.00004 0.00033 D114 -3.14004 -0.00000 -0.00006 -0.00003 -0.00009 -3.14013 D115 3.13995 0.00000 -0.00002 0.00004 0.00002 3.13997 D116 -0.00046 -0.00000 -0.00004 0.00001 -0.00002 -0.00048 D117 -0.00046 0.00000 0.00003 0.00009 0.00013 -0.00033 D118 -3.14097 0.00000 -0.00002 0.00006 0.00004 -3.14092 D119 3.13797 0.00000 0.00013 0.00013 0.00026 3.13823 D120 -0.00253 0.00000 0.00007 0.00010 0.00017 -0.00236 D121 0.00143 -0.00000 -0.00005 -0.00012 -0.00017 0.00126 D122 -3.14126 -0.00000 0.00000 -0.00008 -0.00008 -3.14134 D123 -3.14134 -0.00000 -0.00003 -0.00009 -0.00012 -3.14147 D124 -0.00084 -0.00000 0.00002 -0.00006 -0.00004 -0.00088 Item Value Threshold Converged? Maximum Force 0.000159 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.016584 0.000006 NO RMS Displacement 0.002910 0.000004 NO Predicted change in Energy=-8.993004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764692 -1.772219 2.577638 2 9 0 -3.577689 -1.137434 1.745252 3 9 0 -7.049051 -1.132092 -1.418880 4 8 0 -0.881888 0.269914 -1.280020 5 7 0 -2.121278 2.066478 0.705137 6 7 0 1.551461 -1.021116 0.243468 7 7 0 -1.796540 2.768797 -0.416874 8 7 0 -3.447763 3.819405 0.717963 9 7 0 8.664763 1.004784 -1.656856 10 6 0 -1.573609 -0.218770 -0.145092 11 6 0 -0.893239 -1.575573 0.264814 12 6 0 -1.443323 0.812123 1.012316 13 6 0 -3.058282 -0.468867 -0.480430 14 6 0 -0.817825 -2.550439 -0.924856 15 6 0 0.479849 -1.399774 0.874789 16 6 0 -3.987382 -0.911407 0.466726 17 6 0 -3.547290 -0.263534 -1.776631 18 6 0 2.666257 -0.991139 1.064858 19 6 0 -5.326808 -1.141819 0.186098 20 6 0 -4.884191 -0.480773 -2.110616 21 6 0 -3.106014 2.709239 1.361929 22 6 0 2.426914 -1.367286 2.365482 23 6 0 -5.751525 -0.916499 -1.117614 24 6 0 3.961053 -0.571545 0.498453 25 6 0 -2.623697 3.804999 -0.362652 26 6 0 5.147595 -0.613400 1.253950 27 6 0 4.025297 -0.114747 -0.830450 28 6 0 6.357047 -0.209806 0.706558 29 6 0 5.230050 0.290686 -1.389384 30 6 0 6.407384 0.246783 -0.623058 31 6 0 7.652799 0.663496 -1.192680 32 1 0 -1.532713 -2.015018 1.034686 33 1 0 -0.384877 1.026383 1.172896 34 1 0 -1.875425 0.427452 1.934993 35 1 0 -0.168797 -2.151278 -1.705266 36 1 0 -1.810841 -2.723093 -1.346697 37 1 0 -0.414703 -3.511101 -0.593489 38 1 0 -1.071872 1.227150 -1.349978 39 1 0 -2.850504 0.068689 -2.536331 40 1 0 -6.007107 -1.482992 0.956601 41 1 0 -5.249964 -0.318330 -3.117822 42 1 0 -3.529347 2.343615 2.286639 43 1 0 3.116397 -1.424111 3.194665 44 1 0 -2.624191 4.571078 -1.125633 45 1 0 5.132777 -0.969112 2.278225 46 1 0 3.115381 -0.081078 -1.417086 47 1 0 7.263951 -0.248001 1.299801 48 1 0 5.265664 0.642094 -2.414768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466776 0.000000 3 F 8.799801 4.697032 0.000000 4 O 4.665090 4.289550 6.326041 0.000000 5 N 5.154675 3.669881 6.247019 2.950353 0.000000 6 N 2.575172 5.345752 8.760395 3.147851 4.820310 7 N 6.012307 4.806862 6.618899 2.797504 1.362944 8 N 7.243578 5.063837 6.484805 4.813994 2.198290 9 N 9.383699 12.885692 15.860228 9.582306 11.092559 10 C 3.910769 2.904081 5.695363 1.416104 2.499038 11 C 2.852466 3.096762 6.397305 2.406753 3.868656 12 C 3.742243 2.982195 6.412088 2.421571 1.458557 13 C 5.066127 2.381266 4.152925 2.433482 2.951529 14 C 3.921410 4.091810 6.409675 2.843349 5.066734 15 C 1.766224 4.158142 7.875081 3.047194 4.336997 16 C 5.270593 1.361457 3.602503 3.753763 3.522355 17 C 6.311021 3.628814 3.625563 2.763251 3.690751 18 C 2.552360 6.282611 10.028760 4.435994 5.692004 19 C 6.574439 2.343160 2.354181 4.888743 4.564866 20 C 7.453686 4.123817 2.364178 4.155941 4.695811 21 C 6.045145 3.894394 6.167355 4.228113 1.346931 22 C 1.723939 6.040925 10.206401 5.188284 5.935784 23 C 7.539776 3.601441 1.349376 5.014709 5.039769 24 C 3.997669 7.662074 11.189851 5.227342 6.632996 25 C 7.157642 5.457197 6.713735 4.046268 2.101203 26 C 4.722801 8.754803 12.496849 6.599691 7.766560 27 C 4.999383 8.092313 11.136536 4.942727 6.700459 28 C 6.100534 10.031867 13.604836 7.521889 8.778580 29 C 6.319198 9.457364 12.361289 6.112952 7.847450 30 C 6.794174 10.355029 13.550287 7.318854 8.821194 31 C 8.221558 11.747283 14.812822 8.544204 10.054981 32 H 2.778080 2.336019 6.101600 3.316980 4.136862 33 H 3.335712 3.899197 7.469105 2.614587 2.077423 34 H 3.495964 2.320037 6.359799 3.368715 2.063830 35 H 4.399814 4.955250 6.961224 2.559591 5.235618 36 H 4.789357 3.898232 5.474973 3.134564 5.219807 37 H 3.804042 4.594397 7.096162 3.871132 5.975635 38 H 5.272129 4.631503 6.426308 0.978412 2.455447 39 H 6.527731 4.507271 4.507590 2.343983 3.876861 40 H 6.969123 2.577490 2.617573 5.860292 5.268932 41 H 8.410003 5.207391 2.604866 4.775315 5.485527 42 H 5.955127 3.523228 6.180593 4.902075 2.135559 43 H 2.456098 6.855200 11.167202 6.235288 6.768692 44 H 8.089262 6.460515 7.224371 4.643218 3.142875 45 H 4.451381 8.728379 12.731538 7.097358 8.019396 46 H 4.933915 7.477530 10.218626 4.014990 6.044702 47 H 6.796799 10.887179 14.595714 8.560281 9.684676 48 H 7.142253 9.933649 12.481656 6.262473 8.144298 6 7 8 9 10 6 N 0.000000 7 N 5.099863 0.000000 8 N 6.974814 2.262338 0.000000 9 N 7.636397 10.681206 12.659982 0.000000 10 C 3.249739 3.008175 4.534774 10.421457 0.000000 11 C 2.506878 4.489343 5.986378 10.084962 1.572209 12 C 3.594527 2.448657 3.626041 10.456338 1.555412 13 C 4.698802 3.475414 4.469577 11.873728 1.542484 14 C 3.052430 5.432329 7.084514 10.153567 2.572143 15 C 1.300116 4.922126 6.533801 8.898536 2.579073 16 C 5.544426 4.373150 4.768112 12.971436 2.584641 17 C 5.536425 3.756208 4.785738 12.278323 2.561121 18 C 1.385045 6.020731 7.787356 6.882842 4.476270 19 C 6.879568 5.302762 5.331738 14.274749 3.879203 20 C 6.873958 4.791874 5.343754 13.637702 3.859000 21 C 6.071126 2.209618 1.328139 12.270673 3.632164 22 C 2.321464 6.533472 8.007991 7.792090 4.860685 23 C 7.429475 5.451087 5.577226 14.553744 4.345988 24 C 2.464400 6.719047 8.615056 5.408794 5.583107 25 C 6.410204 1.326967 1.359052 11.702371 4.164220 26 C 3.757590 7.902653 9.685930 4.843736 6.876600 27 C 2.845114 6.509966 8.586138 4.843649 5.641656 28 C 4.895542 8.753008 10.600423 3.519447 7.976258 29 C 4.233089 7.513972 9.601938 3.518342 6.935241 30 C 5.092978 8.585303 10.568155 2.595971 8.008835 31 C 6.490513 9.712064 11.697556 1.164478 9.327510 32 H 3.335566 5.006149 6.148839 10.970512 2.149432 33 H 2.967405 2.748849 4.170037 9.481769 2.168082 34 H 4.086950 3.319548 3.931762 11.150348 2.198966 35 H 2.834452 5.340098 7.229987 9.380558 2.853459 36 H 4.090284 5.570066 7.053128 11.123469 2.787789 37 H 3.281208 6.432557 8.040875 10.196111 3.519029 38 H 3.804687 1.942293 4.079341 9.744007 1.947863 39 H 5.319047 3.590755 5.001501 11.586679 2.726007 40 H 7.606171 6.139464 5.892589 15.109035 4.740031 41 H 7.619157 5.362053 5.923008 14.053636 4.728913 42 H 6.427331 3.239195 2.155309 12.885649 4.037827 43 H 3.364668 7.400044 8.758808 7.760229 5.882430 44 H 7.112183 2.106077 2.154560 11.850786 5.000783 45 H 4.119316 8.321716 9.949371 5.644117 7.170152 46 H 2.467176 5.766211 7.927614 5.659702 4.860407 47 H 5.860553 9.702605 11.472713 3.503364 8.954944 48 H 4.860843 7.641281 9.789440 3.501407 7.257284 11 12 13 14 15 11 C 0.000000 12 C 2.561726 0.000000 13 C 2.543147 2.545058 0.000000 14 C 1.539924 3.930738 3.090324 0.000000 15 C 1.512728 2.934279 3.901484 2.499342 0.000000 16 C 3.171057 3.120971 1.398632 3.830015 4.512335 17 C 3.596239 3.655399 1.400510 3.661343 4.953677 18 C 3.694813 4.488113 5.952397 4.304557 2.232373 19 C 4.455432 4.425153 2.458319 4.852768 5.853042 20 C 4.771682 4.823262 2.447772 4.714326 6.207264 21 C 4.945669 2.546727 3.673816 6.174901 5.475373 22 C 3.934414 4.643234 6.244498 4.770169 2.452404 23 C 5.093960 5.107381 2.803557 5.200798 6.559973 24 C 4.962541 5.602309 7.088006 5.364654 3.598107 25 C 5.686717 3.498732 4.297519 6.630900 6.184894 26 C 6.196438 6.747644 8.388408 6.639696 4.748684 27 C 5.246486 5.844714 7.101057 5.421932 4.138761 28 C 7.391015 7.872966 9.493392 7.721326 5.998815 29 C 6.611653 7.111537 8.372549 6.698102 5.527074 30 C 7.576833 8.039133 9.493753 7.753656 6.331695 31 C 8.953909 9.360744 10.794296 9.063806 7.744852 32 H 1.093043 2.828643 2.648305 2.153496 2.110569 33 H 2.802359 1.091788 3.480856 4.169132 2.592847 34 H 2.786808 1.089044 2.834926 4.262052 3.163875 35 H 2.176572 4.217987 3.560878 1.090691 2.764450 36 H 2.180771 4.265883 2.718099 1.092629 3.454480 37 H 2.170703 4.725138 4.031933 1.093245 2.722823 38 H 3.239555 2.427067 2.752892 3.809914 3.775997 39 H 3.792215 3.889183 2.135151 3.686254 4.988324 40 H 5.161277 5.108697 3.433522 5.622096 6.488005 41 H 5.657202 5.729439 3.432487 5.425427 7.066910 42 H 5.137789 2.884591 3.973491 6.451187 5.663915 43 H 4.968315 5.527607 7.248826 5.806649 3.511952 44 H 6.535354 4.482747 5.099586 7.349781 7.020529 45 H 6.382357 6.929676 8.657591 6.940461 4.879021 46 H 4.596883 5.242288 6.256343 4.670134 3.733320 47 H 8.329069 8.776282 10.476951 8.692838 6.894292 48 H 7.073209 7.535537 8.617655 7.030003 6.155846 16 17 18 19 20 16 C 0.000000 17 C 2.376147 0.000000 18 C 6.680945 6.871073 0.000000 19 C 1.387770 2.791125 8.042637 0.000000 20 C 2.762680 1.395006 8.206910 2.430594 0.000000 21 C 3.832398 4.345419 6.862955 4.598386 5.039510 22 C 6.704946 7.352992 1.374916 8.057342 8.618214 23 C 2.371151 2.391510 8.696425 1.389539 1.388589 24 C 7.955761 7.851503 1.474236 9.310593 9.222463 25 C 4.979156 4.405147 7.281781 5.663828 5.151024 26 C 9.173676 9.214546 2.517038 10.541948 10.581806 27 C 8.156002 7.632920 2.491435 9.463093 9.008428 28 C 10.370968 10.211024 3.789563 11.732519 11.592037 29 C 9.478988 8.803341 3.773515 10.769469 10.169227 30 C 10.515712 10.034276 4.286903 11.843742 11.412354 31 C 11.862873 11.253550 5.718382 13.176889 12.622523 32 H 2.750624 3.876819 4.322105 3.984687 4.845537 33 H 4.151114 4.512699 3.659437 5.486124 5.770337 34 H 2.899778 4.129013 4.836984 4.175319 5.122938 35 H 4.564693 3.870773 4.130017 5.585816 5.018947 36 H 3.362742 3.041304 5.372120 4.148724 3.880341 37 H 4.543842 4.664721 4.311918 5.509086 5.609000 38 H 4.046485 2.920936 4.972509 5.106469 4.246098 39 H 3.357296 1.083064 6.672814 3.874150 2.149191 40 H 2.155453 3.874060 8.687973 1.082996 3.416607 41 H 3.846406 2.168154 8.978532 3.405866 1.083809 42 H 3.757266 4.827806 7.141347 4.448752 5.398946 43 H 7.626807 8.394370 2.219498 8.967657 9.645999 44 H 5.869544 4.964815 7.982816 6.454609 5.621298 45 H 9.298503 9.606418 2.748902 10.668165 10.947147 46 H 7.395096 6.674860 2.681411 8.658287 8.039521 47 H 11.301620 11.240445 4.663287 12.671482 12.619923 48 H 9.815051 8.882316 4.640276 11.052028 10.216305 21 22 23 24 25 21 C 0.000000 22 C 6.945392 0.000000 23 C 5.127655 8.900676 0.000000 24 C 7.839169 2.544127 9.852149 0.000000 25 C 2.099404 7.726831 5.713652 7.953274 0.000000 26 C 8.897958 3.034131 11.158270 1.407270 9.084527 27 C 7.977281 3.786511 9.813843 1.406690 7.732552 28 C 9.924709 4.420151 12.265583 2.432067 9.895233 29 C 9.105442 4.970459 11.051069 2.432637 8.665213 30 C 10.025397 5.232660 12.224437 2.812824 9.710259 31 C 11.245584 6.640366 13.497330 4.244319 10.777957 32 H 4.990087 4.227201 4.861842 5.705492 6.084028 33 H 3.205047 3.880474 6.149970 4.679247 3.884705 34 H 2.655052 4.681510 5.113586 6.093121 4.152939 35 H 6.454421 4.891151 5.747770 4.940405 6.580758 36 H 6.206799 5.794571 4.341111 6.430280 6.651696 37 H 7.054037 4.628849 5.957208 5.383361 7.645800 38 H 3.699832 5.725142 5.152512 5.655293 3.166745 39 H 4.715318 7.344450 3.376282 7.484459 4.328548 40 H 5.114239 8.551669 2.165319 10.020222 6.414884 41 H 5.816431 9.492175 2.147138 9.898707 5.611602 42 H 1.080732 7.018123 5.211080 8.234189 3.158257 43 H 7.691677 1.079889 9.873877 2.951249 8.540888 44 H 3.144291 8.541997 6.316153 8.511737 1.081211 45 H 9.069042 2.736393 11.401864 2.167622 9.483103 46 H 7.363053 4.054150 8.911208 2.150583 7.010738 47 H 10.783566 5.077932 13.254938 3.414084 10.814626 48 H 9.413900 5.911590 11.202244 3.414936 8.743979 26 27 28 29 30 26 C 0.000000 27 C 2.419284 0.000000 28 C 1.387552 2.794367 0.000000 29 C 2.794886 1.388600 2.431787 0.000000 30 C 2.418707 2.418275 1.406729 1.405453 0.000000 31 C 3.727265 3.727686 2.459417 2.459145 1.431495 32 H 6.829285 6.162893 8.100295 7.545022 8.420749 33 H 5.770936 4.976465 6.870165 6.215620 7.068807 34 H 7.132321 6.539127 8.347979 7.845888 8.670709 35 H 6.275831 4.743753 7.223078 5.933845 7.082940 36 H 7.722306 6.413306 8.789020 7.658905 8.768298 37 H 6.538261 5.595085 7.644951 6.852027 7.788674 38 H 6.989266 5.296388 7.841111 6.371243 7.578179 39 H 8.876997 7.086630 9.765904 8.164565 9.455201 40 H 11.192497 10.281769 12.432048 11.615648 12.633567 41 H 11.283115 9.555312 12.221308 10.639036 11.934696 42 H 9.224951 8.534192 10.332348 9.718781 10.564169 43 H 2.923934 4.329213 4.262279 5.331188 5.310131 44 H 9.640638 8.140011 10.338105 8.948766 10.026039 45 H 1.084384 3.408858 2.132023 3.879164 3.394181 46 H 3.398189 1.083153 3.877477 2.147277 3.402242 47 H 2.148158 3.878737 1.084375 3.414477 2.162383 48 H 3.879394 2.149740 3.414605 1.084513 2.161023 31 32 33 34 35 31 C 0.000000 32 H 9.823912 0.000000 33 H 8.386410 3.253729 0.000000 34 H 10.031207 2.625579 1.777988 0.000000 35 H 8.328450 3.063686 4.292789 4.776391 0.000000 36 H 10.052522 2.499941 4.737118 4.549680 1.775346 37 H 9.103345 2.477733 4.869267 4.902972 1.773594 38 H 8.744275 4.051006 2.622434 3.475089 3.515047 39 H 10.605592 4.339421 4.555750 4.590450 3.579173 40 H 13.993565 4.506589 6.160618 4.655947 6.451202 41 H 13.082487 5.825806 6.624771 6.121653 5.583302 42 H 11.830844 4.954959 3.586533 2.555542 6.887138 43 H 6.647243 5.160321 4.727725 5.471138 5.943955 44 H 10.995009 7.016764 4.781488 5.205547 7.180182 45 H 4.589455 6.860690 5.970616 7.154236 6.735904 46 H 4.603576 5.599651 4.492915 6.033505 3.892892 47 H 2.682254 8.976299 7.755303 9.186289 8.240063 48 H 2.681860 8.073222 6.704299 8.364308 6.151398 36 37 38 39 40 36 H 0.000000 37 H 1.771293 0.000000 38 H 4.018769 4.843054 0.000000 39 H 3.207831 4.745805 2.431666 0.000000 40 H 4.944863 6.147437 6.084548 4.957059 0.000000 41 H 4.554924 6.320268 4.792727 2.499065 4.304721 42 H 6.467296 7.230065 4.528870 5.375608 4.748812 43 H 6.825613 5.583396 6.724921 8.406942 9.394185 44 H 7.342707 8.395632 3.693492 4.723642 7.240966 45 H 8.026851 6.744107 7.515656 9.380285 11.229771 46 H 5.590426 4.990477 4.387375 6.071814 9.529929 47 H 9.771483 8.555355 8.870363 10.822125 13.332815 48 H 7.908362 7.268608 6.452940 8.137306 11.956483 41 42 43 44 45 41 H 0.000000 42 H 6.265355 0.000000 43 H 10.538797 7.693256 0.000000 44 H 5.896594 4.174267 9.357437 0.000000 45 H 11.719306 9.273975 2.261122 10.121784 0.000000 46 H 8.539777 7.984305 4.803330 7.393930 4.302768 47 H 13.270961 11.143860 4.709135 11.264173 2.453410 48 H 10.582775 10.116849 6.352503 8.907783 4.963651 46 47 48 46 H 0.000000 47 H 4.961851 0.000000 48 H 2.478319 4.310851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690766 0.0621148 0.0589209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3907041912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= -0.000020 -0.000041 -0.000142 Rot= 1.000000 -0.000071 0.000001 0.000008 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= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3296 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2438 668. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -1795.44381236 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009603 -0.000044112 0.000075901 2 9 0.000005212 0.000008342 0.000021761 3 9 0.000054340 0.000006474 0.000008446 4 8 -0.000008010 -0.000108244 0.000016137 5 7 0.000042965 -0.000076779 -0.000066470 6 7 -0.000024356 -0.000012073 -0.000021607 7 7 -0.000081663 -0.000043048 0.000039863 8 7 -0.000089799 0.000012649 0.000001497 9 7 0.000083044 -0.000058177 0.000011220 10 6 0.000074608 0.000067766 -0.000103964 11 6 -0.000004921 -0.000044204 0.000044834 12 6 0.000011709 0.000017075 0.000060240 13 6 -0.000007814 -0.000034051 0.000088474 14 6 0.000004169 0.000013075 -0.000000146 15 6 0.000015952 0.000054436 -0.000088775 16 6 -0.000014309 0.000015909 -0.000065687 17 6 -0.000031019 -0.000003837 -0.000029735 18 6 0.000007083 0.000001240 0.000007735 19 6 0.000047871 -0.000003198 0.000034091 20 6 0.000053681 0.000017394 -0.000001977 21 6 0.000012850 0.000105488 -0.000025591 22 6 -0.000013316 0.000003023 -0.000023466 23 6 -0.000102958 -0.000007312 -0.000019790 24 6 -0.000009505 0.000002457 0.000007560 25 6 0.000047814 0.000038679 0.000093358 26 6 -0.000010267 -0.000002537 0.000035345 27 6 0.000015335 -0.000001774 -0.000023410 28 6 0.000031421 -0.000011419 0.000008361 29 6 -0.000011950 0.000003544 -0.000035144 30 6 0.000051227 -0.000058619 0.000041541 31 6 -0.000148266 0.000128538 -0.000038159 32 1 0.000000763 0.000019021 -0.000023422 33 1 -0.000001785 -0.000019667 0.000013692 34 1 -0.000000146 -0.000006358 0.000002034 35 1 0.000005442 0.000004884 -0.000015629 36 1 0.000002566 0.000007165 0.000004455 37 1 -0.000002611 0.000007103 -0.000000075 38 1 0.000006410 0.000022398 -0.000003936 39 1 -0.000003714 -0.000004160 -0.000001256 40 1 -0.000004990 -0.000001988 -0.000003090 41 1 -0.000007262 0.000002963 -0.000003137 42 1 0.000006599 -0.000011189 -0.000016657 43 1 -0.000012047 -0.000015108 -0.000002796 44 1 -0.000003161 -0.000007730 0.000013699 45 1 0.000007098 0.000015632 -0.000019054 46 1 0.000001894 0.000003280 0.000005163 47 1 -0.000005375 -0.000003248 -0.000005617 48 1 -0.000000412 0.000000294 0.000003184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148266 RMS 0.000039239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135215 RMS 0.000025380 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= -7.65D-07 DEPred=-8.99D-07 R= 8.50D-01 Trust test= 8.50D-01 RLast= 1.55D-02 DXMaxT set to 3.75D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00206 0.00246 0.00349 0.00624 0.00708 Eigenvalues --- 0.00939 0.01061 0.01169 0.01459 0.01482 Eigenvalues --- 0.01581 0.01649 0.01697 0.01735 0.01899 Eigenvalues --- 0.02011 0.02018 0.02083 0.02090 0.02102 Eigenvalues --- 0.02117 0.02128 0.02130 0.02137 0.02163 Eigenvalues --- 0.02168 0.02189 0.02195 0.02214 0.02227 Eigenvalues --- 0.02239 0.02253 0.02337 0.02436 0.02446 Eigenvalues --- 0.02713 0.02918 0.03734 0.04041 0.04773 Eigenvalues --- 0.04914 0.05244 0.05507 0.05616 0.05671 Eigenvalues --- 0.05804 0.06666 0.07924 0.09360 0.12859 Eigenvalues --- 0.14722 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16011 0.16028 0.16059 0.16129 0.17056 Eigenvalues --- 0.17343 0.18800 0.18999 0.21893 0.22276 Eigenvalues --- 0.22568 0.23029 0.23224 0.23598 0.24061 Eigenvalues --- 0.24090 0.24586 0.24785 0.24864 0.24955 Eigenvalues --- 0.25000 0.25003 0.25021 0.25087 0.25547 Eigenvalues --- 0.26345 0.26764 0.27562 0.28472 0.29339 Eigenvalues --- 0.30810 0.31755 0.32426 0.33293 0.34419 Eigenvalues --- 0.34520 0.34606 0.34651 0.34846 0.35082 Eigenvalues --- 0.35230 0.35426 0.35430 0.35447 0.35539 Eigenvalues --- 0.35577 0.35618 0.35647 0.35876 0.36016 Eigenvalues --- 0.36271 0.39024 0.40635 0.41117 0.41775 Eigenvalues --- 0.42394 0.42876 0.43320 0.44752 0.45070 Eigenvalues --- 0.46068 0.46110 0.46491 0.46803 0.46955 Eigenvalues --- 0.47131 0.47519 0.47794 0.48369 0.50937 Eigenvalues --- 0.51864 0.52172 0.53743 0.54855 0.59798 Eigenvalues --- 0.61605 0.64572 1.25509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.00443964D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93504 0.74521 -0.43081 -0.24699 -0.03798 RFO-DIIS coefs: 0.04923 -0.01690 0.00321 Iteration 1 RMS(Cart)= 0.00200516 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33768 0.00006 -0.00034 0.00028 -0.00007 3.33761 R2 3.25777 -0.00001 0.00009 -0.00003 0.00005 3.25783 R3 2.57278 0.00002 -0.00005 0.00007 0.00001 2.57280 R4 2.54995 -0.00006 0.00007 -0.00013 -0.00006 2.54989 R5 2.67605 -0.00004 0.00019 -0.00021 -0.00001 2.67604 R6 1.84893 0.00002 0.00008 -0.00004 0.00004 1.84897 R7 2.57559 -0.00007 0.00031 -0.00033 -0.00003 2.57556 R8 2.75627 0.00005 0.00022 -0.00016 0.00006 2.75633 R9 2.54533 0.00007 -0.00023 0.00026 0.00003 2.54536 R10 2.45686 -0.00002 0.00005 -0.00005 0.00000 2.45686 R11 2.61736 0.00001 -0.00005 0.00002 -0.00004 2.61732 R12 2.50761 0.00003 -0.00004 0.00005 0.00001 2.50762 R13 2.50982 -0.00002 0.00020 -0.00025 -0.00004 2.50977 R14 2.56824 -0.00002 -0.00008 0.00004 -0.00004 2.56819 R15 2.20054 0.00005 -0.00005 0.00005 -0.00001 2.20054 R16 2.97104 -0.00001 0.00023 -0.00018 0.00005 2.97109 R17 2.93930 0.00007 -0.00001 0.00003 0.00002 2.93932 R18 2.91487 0.00001 -0.00025 0.00033 0.00008 2.91496 R19 2.91003 -0.00002 0.00003 0.00000 0.00003 2.91007 R20 2.85864 -0.00003 0.00019 -0.00015 0.00003 2.85868 R21 2.06555 -0.00002 0.00007 -0.00008 -0.00001 2.06554 R22 2.06318 -0.00000 -0.00001 0.00002 0.00001 2.06319 R23 2.05799 0.00000 0.00009 -0.00010 -0.00000 2.05799 R24 2.64303 -0.00004 0.00003 0.00002 0.00005 2.64308 R25 2.64658 0.00003 -0.00015 0.00013 -0.00003 2.64655 R26 2.06111 0.00001 -0.00008 0.00006 -0.00002 2.06109 R27 2.06477 -0.00001 0.00004 -0.00005 -0.00001 2.06476 R28 2.06593 -0.00001 0.00002 -0.00003 -0.00001 2.06592 R29 2.62250 -0.00002 0.00000 -0.00006 -0.00005 2.62245 R30 2.63618 -0.00002 0.00009 -0.00007 0.00001 2.63619 R31 2.04669 -0.00000 0.00003 -0.00002 0.00000 2.04669 R32 2.59822 0.00000 -0.00000 0.00001 0.00001 2.59822 R33 2.78590 0.00000 0.00002 0.00004 0.00006 2.78596 R34 2.62585 0.00003 0.00001 0.00005 0.00006 2.62591 R35 2.04657 0.00000 -0.00001 0.00001 0.00001 2.04657 R36 2.62405 0.00002 -0.00007 0.00005 -0.00002 2.62403 R37 2.04810 0.00001 -0.00002 0.00003 0.00001 2.04811 R38 2.04229 -0.00002 0.00008 -0.00008 0.00000 2.04229 R39 2.04069 -0.00001 0.00001 -0.00001 -0.00000 2.04069 R40 2.65936 0.00002 -0.00006 0.00006 0.00000 2.65936 R41 2.65826 0.00002 -0.00004 0.00010 0.00006 2.65832 R42 2.04319 -0.00001 0.00009 -0.00009 -0.00000 2.04319 R43 2.62209 0.00001 -0.00004 0.00000 -0.00004 2.62205 R44 2.04919 -0.00002 0.00008 -0.00007 0.00001 2.04920 R45 2.62407 -0.00001 0.00003 -0.00007 -0.00003 2.62404 R46 2.04686 -0.00000 0.00001 -0.00004 -0.00003 2.04684 R47 2.65833 0.00001 -0.00003 0.00007 0.00004 2.65837 R48 2.04917 -0.00001 0.00003 -0.00001 0.00001 2.04919 R49 2.65592 0.00001 -0.00006 0.00005 -0.00001 2.65592 R50 2.04943 -0.00000 0.00002 0.00000 0.00002 2.04946 R51 2.70513 -0.00003 0.00008 -0.00010 -0.00002 2.70512 A1 1.55811 -0.00003 0.00021 -0.00020 0.00001 1.55812 A2 1.87557 0.00002 0.00019 -0.00030 -0.00012 1.87545 A3 2.10108 0.00009 0.00044 -0.00021 0.00023 2.10131 A4 1.90680 -0.00007 -0.00021 0.00019 -0.00003 1.90677 A5 2.27512 -0.00002 -0.00021 0.00003 -0.00018 2.27495 A6 1.96248 -0.00002 0.00015 -0.00012 0.00003 1.96251 A7 1.79284 0.00003 0.00068 -0.00066 0.00002 1.79287 A8 1.79327 -0.00007 0.00081 -0.00078 0.00003 1.79330 A9 1.87065 -0.00005 0.00026 -0.00033 -0.00007 1.87058 A10 1.90364 0.00008 0.00020 -0.00010 0.00010 1.90374 A11 1.93037 0.00000 -0.00017 0.00027 0.00009 1.93047 A12 1.91954 -0.00002 0.00039 -0.00039 -0.00000 1.91954 A13 1.91058 0.00002 -0.00020 0.00012 -0.00007 1.91051 A14 1.92822 -0.00004 -0.00046 0.00041 -0.00005 1.92817 A15 1.94561 -0.00001 -0.00006 0.00003 -0.00003 1.94558 A16 1.97974 0.00000 0.00046 -0.00043 0.00002 1.97976 A17 1.85190 -0.00000 0.00009 -0.00010 -0.00001 1.85189 A18 1.91839 -0.00000 0.00008 -0.00006 0.00002 1.91840 A19 1.89470 0.00001 -0.00029 0.00034 0.00005 1.89475 A20 1.86894 0.00001 -0.00032 0.00028 -0.00004 1.86890 A21 1.95448 0.00010 0.00028 -0.00019 0.00009 1.95457 A22 1.88896 -0.00000 0.00005 0.00010 0.00014 1.88910 A23 1.87316 -0.00005 -0.00028 0.00009 -0.00020 1.87296 A24 1.89728 -0.00003 0.00015 -0.00005 0.00010 1.89738 A25 1.94239 -0.00003 -0.00028 0.00013 -0.00015 1.94224 A26 1.90642 0.00001 0.00009 -0.00007 0.00002 1.90644 A27 2.14537 0.00001 -0.00038 0.00031 -0.00006 2.14530 A28 2.11007 -0.00000 0.00021 -0.00015 0.00005 2.11013 A29 2.02774 -0.00001 0.00017 -0.00016 0.00001 2.02775 A30 1.92862 0.00001 -0.00019 0.00015 -0.00004 1.92858 A31 1.93242 -0.00001 0.00005 -0.00007 -0.00002 1.93240 A32 1.91791 -0.00001 0.00010 -0.00011 -0.00001 1.91790 A33 1.89905 0.00000 0.00001 0.00002 0.00003 1.89908 A34 1.89551 0.00000 0.00003 0.00002 0.00004 1.89556 A35 1.88945 0.00001 0.00001 -0.00001 0.00000 1.88945 A36 1.97866 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0.00029 1.05714 D62 -1.02951 -0.00000 0.00043 -0.00012 0.00030 -1.02921 D63 1.96101 0.00001 -0.00027 0.00002 -0.00026 1.96075 D64 -1.22157 0.00000 -0.00105 0.00070 -0.00034 -1.22191 D65 -2.13094 -0.00000 0.00005 -0.00032 -0.00027 -2.13121 D66 0.96966 -0.00001 -0.00072 0.00036 -0.00036 0.96931 D67 -0.07597 0.00001 -0.00044 0.00020 -0.00023 -0.07620 D68 3.02464 0.00000 -0.00121 0.00089 -0.00032 3.02432 D69 -0.00147 0.00001 0.00001 -0.00011 -0.00010 -0.00157 D70 3.14107 -0.00000 -0.00021 0.00011 -0.00009 3.14098 D71 3.13602 0.00001 0.00033 -0.00034 -0.00001 3.13601 D72 -0.00462 0.00000 0.00011 -0.00012 -0.00001 -0.00463 D73 -3.14144 0.00000 0.00008 0.00001 0.00009 -3.14135 D74 0.00762 0.00000 0.00017 -0.00008 0.00009 0.00771 D75 0.00416 -0.00000 -0.00023 0.00023 0.00000 0.00417 D76 -3.12997 0.00000 -0.00014 0.00014 0.00000 -3.12996 D77 -3.13883 -0.00001 -0.00015 0.00015 0.00000 -3.13883 D78 0.00289 -0.00001 -0.00016 0.00015 -0.00001 0.00288 D79 0.00183 -0.00000 0.00006 -0.00007 -0.00000 0.00183 D80 -3.13963 0.00000 0.00005 -0.00007 -0.00002 -3.13965 D81 -0.00105 0.00000 0.00018 -0.00017 0.00001 -0.00104 D82 -3.14130 0.00000 0.00003 -0.00003 -0.00001 -3.14131 D83 3.13295 -0.00000 0.00008 -0.00007 0.00001 3.13296 D84 -0.00730 -0.00000 -0.00007 0.00006 -0.00001 -0.00731 D85 0.00033 0.00000 -0.00054 0.00063 0.00009 0.00041 D86 -3.13590 -0.00001 -0.00056 0.00022 -0.00033 -3.13623 D87 3.13856 0.00001 0.00011 0.00008 0.00020 3.13876 D88 0.00234 -0.00001 0.00010 -0.00033 -0.00022 0.00211 D89 -3.05916 -0.00002 -0.00137 -0.00110 -0.00248 -3.06164 D90 0.08306 -0.00002 -0.00123 -0.00125 -0.00248 0.08058 D91 0.08592 -0.00002 -0.00206 -0.00053 -0.00259 0.08333 D92 -3.05504 -0.00002 -0.00192 -0.00068 -0.00260 -3.05764 D93 -3.14128 -0.00000 0.00019 -0.00020 -0.00001 -3.14129 D94 0.00164 -0.00000 -0.00013 0.00014 0.00001 0.00165 D95 0.00018 -0.00000 0.00020 -0.00020 0.00000 0.00018 D96 -3.14009 -0.00000 -0.00012 0.00015 0.00003 -3.14006 D97 3.14093 0.00000 -0.00031 0.00032 0.00001 3.14093 D98 -0.00200 0.00000 0.00001 -0.00003 -0.00002 -0.00202 D99 -0.00198 0.00000 -0.00016 0.00019 0.00002 -0.00196 D100 3.13827 -0.00000 0.00016 -0.00016 -0.00000 3.13827 D101 -3.13725 -0.00000 -0.00002 -0.00014 -0.00017 -3.13742 D102 0.01042 -0.00001 -0.00012 -0.00022 -0.00034 0.01008 D103 0.00372 -0.00000 -0.00016 -0.00000 -0.00016 0.00356 D104 -3.13179 -0.00000 -0.00026 -0.00007 -0.00033 -3.13213 D105 3.13820 0.00000 0.00001 0.00013 0.00013 3.13833 D106 -0.00147 0.00000 0.00000 0.00010 0.00010 -0.00137 D107 -0.00278 0.00000 0.00014 -0.00001 0.00013 -0.00265 D108 3.14074 0.00000 0.00014 -0.00004 0.00009 3.14083 D109 -0.00219 0.00000 0.00008 0.00004 0.00012 -0.00207 D110 -3.14074 -0.00000 -0.00001 -0.00000 -0.00002 -3.14076 D111 3.13342 0.00001 0.00018 0.00011 0.00029 3.13371 D112 -0.00513 0.00000 0.00008 0.00007 0.00015 -0.00498 D113 0.00033 -0.00000 -0.00004 -0.00001 -0.00005 0.00028 D114 -3.14013 0.00000 -0.00003 -0.00001 -0.00004 -3.14016 D115 3.13997 -0.00000 -0.00004 0.00002 -0.00002 3.13996 D116 -0.00048 0.00000 -0.00002 0.00002 -0.00000 -0.00048 D117 -0.00033 -0.00000 0.00002 -0.00006 -0.00004 -0.00037 D118 -3.14092 -0.00001 -0.00007 -0.00004 -0.00011 -3.14103 D119 3.13823 -0.00000 0.00012 -0.00002 0.00010 3.13832 D120 -0.00236 -0.00000 0.00003 -0.00000 0.00003 -0.00234 D121 0.00126 0.00000 -0.00004 0.00004 0.00000 0.00126 D122 -3.14134 0.00001 0.00005 0.00002 0.00008 -3.14126 D123 -3.14147 0.00000 -0.00005 0.00004 -0.00001 -3.14148 D124 -0.00088 0.00000 0.00004 0.00002 0.00006 -0.00082 Item Value Threshold Converged? Maximum Force 0.000135 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.011158 0.000006 NO RMS Displacement 0.002005 0.000004 NO Predicted change in Energy=-7.936014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764757 -1.771908 2.577358 2 9 0 -3.578079 -1.136560 1.744902 3 9 0 -7.048734 -1.132398 -1.419975 4 8 0 -0.881640 0.270551 -1.279898 5 7 0 -2.122441 2.066258 0.705925 6 7 0 1.551590 -1.020999 0.243188 7 7 0 -1.799266 2.768792 -0.416386 8 7 0 -3.447811 3.819997 0.721725 9 7 0 8.666845 1.001185 -1.655601 10 6 0 -1.573596 -0.218470 -0.145267 11 6 0 -0.893107 -1.575312 0.264415 12 6 0 -1.443812 0.812085 1.012509 13 6 0 -3.058200 -0.468797 -0.480948 14 6 0 -0.817560 -2.549913 -0.925488 15 6 0 0.479944 -1.399536 0.874524 16 6 0 -3.987507 -0.911001 0.466200 17 6 0 -3.546923 -0.263953 -1.777319 18 6 0 2.666354 -0.990879 1.064582 19 6 0 -5.326845 -1.141516 0.185371 20 6 0 -4.883758 -0.481328 -2.111511 21 6 0 -3.105491 2.709511 1.364788 22 6 0 2.426985 -1.366844 2.365257 23 6 0 -5.751301 -0.916674 -1.118542 24 6 0 3.961220 -0.571459 0.498125 25 6 0 -2.625535 3.805606 -0.360225 26 6 0 5.147218 -0.610439 1.254631 27 6 0 4.026051 -0.117787 -0.831857 28 6 0 6.356733 -0.207256 0.707128 29 6 0 5.230879 0.287237 -1.390879 30 6 0 6.407676 0.246141 -0.623579 31 6 0 7.653140 0.662549 -1.193295 32 1 0 -1.532564 -2.014945 1.034185 33 1 0 -0.385478 1.026702 1.173397 34 1 0 -1.875961 0.426830 1.934919 35 1 0 -0.168310 -2.150617 -1.705630 36 1 0 -1.810511 -2.722316 -1.347571 37 1 0 -0.414659 -3.510707 -0.594253 38 1 0 -1.072724 1.227560 -1.350268 39 1 0 -2.849943 0.067989 -2.536965 40 1 0 -6.007347 -1.482426 0.955817 41 1 0 -5.249344 -0.319265 -3.118853 42 1 0 -3.527519 2.343732 2.290034 43 1 0 3.116490 -1.423808 3.194409 44 1 0 -2.626963 4.571886 -1.123000 45 1 0 5.131919 -0.963408 2.279852 46 1 0 3.116532 -0.086274 -1.419201 47 1 0 7.263228 -0.243190 1.301148 48 1 0 5.266965 0.636189 -2.417098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467311 0.000000 3 F 8.799903 4.697011 0.000000 4 O 4.664835 4.289540 6.326211 0.000000 5 N 5.154580 3.668295 6.246535 2.950871 0.000000 6 N 2.575135 5.346214 8.760371 3.147777 4.821181 7 N 6.012875 4.804905 6.616901 2.798016 1.362930 8 N 7.242824 5.062738 6.486890 4.815630 2.198285 9 N 9.383548 12.886874 15.861497 9.583764 11.095940 10 C 3.910722 2.904062 5.695374 1.416098 2.499148 11 C 2.852520 3.097324 6.397272 2.406708 3.868750 12 C 3.742131 2.981394 6.411953 2.421658 1.458589 13 C 5.066195 2.381300 4.152891 2.433592 2.951409 14 C 3.921600 4.092555 6.409477 2.843366 5.066878 15 C 1.766189 4.158637 7.875092 3.047070 4.337345 16 C 5.270879 1.361465 3.602469 3.753843 3.521365 17 C 6.310921 3.628837 3.625544 2.763487 3.691278 18 C 2.552365 6.283072 10.028758 4.435769 5.692739 19 C 6.574695 2.343149 2.354171 4.888844 4.563879 20 C 7.453644 4.123839 2.364156 4.156183 4.696062 21 C 6.044193 3.893596 6.169630 4.229469 1.346946 22 C 1.723967 6.041412 10.206478 5.187987 5.936063 23 C 7.539901 3.601465 1.349345 5.014892 5.039363 24 C 3.997707 7.662559 11.189855 5.227201 6.634129 25 C 7.157662 5.455630 6.713542 4.047664 2.101216 26 C 4.722772 8.754882 12.496688 6.599023 7.766191 27 C 4.999490 8.093230 11.136704 4.943377 6.703640 28 C 6.100499 10.032001 13.604668 7.521343 8.778682 29 C 6.319274 9.458226 12.361436 6.113549 7.850657 30 C 6.794193 10.355523 13.550262 7.318844 8.822886 31 C 8.221571 11.747769 14.812775 8.544216 10.056810 32 H 2.778154 2.336837 6.101632 3.316953 4.136657 33 H 3.335621 3.898592 7.469021 2.614689 2.077558 34 H 3.495793 2.318943 6.359566 3.368701 2.063711 35 H 4.399776 4.955906 6.961221 2.559715 5.236054 36 H 4.789609 3.899013 5.474674 3.134427 5.219634 37 H 3.804414 4.595154 7.095711 3.871188 5.975744 38 H 5.272513 4.630976 6.425492 0.978433 2.456268 39 H 6.527448 4.507272 4.507598 2.344241 3.877972 40 H 6.969547 2.577523 2.617517 5.860395 5.267646 41 H 8.409899 5.207418 2.604836 4.775613 5.486088 42 H 5.953544 3.523089 6.184384 4.903384 2.135565 43 H 2.456130 6.855716 11.167330 6.235008 6.769012 44 H 8.089508 6.458779 7.223510 4.644594 3.142878 45 H 4.451324 8.728127 12.731284 7.096292 8.017597 46 H 4.934034 7.478801 10.218953 4.016479 6.049496 47 H 6.796750 10.887100 14.595460 8.559474 9.683936 48 H 7.142366 9.934771 12.481931 6.263565 8.148723 6 7 8 9 10 6 N 0.000000 7 N 5.101548 0.000000 8 N 6.975547 2.262306 0.000000 9 N 7.636850 10.686419 12.663422 0.000000 10 C 3.249883 3.008017 4.535810 10.422825 0.000000 11 C 2.506843 4.489527 5.987070 10.085508 1.572235 12 C 3.595064 2.448835 3.626031 10.458487 1.555421 13 C 4.698879 3.474343 4.471238 11.875071 1.542529 14 C 3.052254 5.432453 7.085710 10.153684 2.572151 15 C 1.300116 4.923028 6.534075 8.898895 2.579131 16 C 5.544676 4.371297 4.768533 12.972707 2.584659 17 C 5.536281 3.755527 4.788914 12.279719 2.561188 18 C 1.385025 6.022471 7.787496 6.882848 4.476329 19 C 6.879734 5.300607 5.332453 14.275983 3.879203 20 C 6.873832 4.790701 5.347014 13.639081 3.859065 21 C 6.071500 2.209597 1.328115 12.273102 3.633187 22 C 2.321444 6.534693 8.007355 7.791708 4.860672 23 C 7.429496 5.449244 5.579310 14.555052 4.346029 24 C 2.464426 6.721369 8.615603 5.408756 5.583255 25 C 6.411598 1.326973 1.359029 11.707289 4.164849 26 C 3.757674 7.903489 9.684383 4.842990 6.876241 27 C 2.845078 6.514543 8.589434 4.844339 5.642480 28 C 4.895591 8.754396 10.599436 3.518442 7.976014 29 C 4.233063 7.518689 9.605370 3.519327 6.936005 30 C 5.092986 8.588399 10.569433 2.595959 8.009079 31 C 6.490511 9.715340 11.699055 1.164473 9.327766 32 H 3.335508 5.005939 6.149175 10.970868 2.149445 33 H 2.968266 2.749742 4.169459 9.484114 2.168168 34 H 4.087331 3.319534 3.931429 11.152241 2.198866 35 H 2.834076 5.340669 7.231557 9.380636 2.853551 36 H 4.090075 5.569514 7.054402 11.123593 2.787634 37 H 3.281172 6.432797 8.041830 10.195947 3.519026 38 H 3.805542 1.943037 4.081044 9.746983 1.947794 39 H 5.318707 3.590976 5.005404 11.588100 2.726048 40 H 7.606463 6.137079 5.892513 15.110252 4.740055 41 H 7.618954 5.361200 5.926976 14.055070 4.729006 42 H 6.427157 3.239173 2.155296 12.886930 4.038984 43 H 3.364651 7.401378 8.757951 7.759486 5.882447 44 H 7.113870 2.106071 2.154562 11.856798 5.001306 45 H 4.119474 8.321078 9.945878 5.642970 7.169383 46 H 2.467041 5.772530 7.933039 5.660779 4.861860 47 H 5.860637 9.703131 11.470465 3.501567 8.954450 48 H 4.860803 7.647382 9.794700 3.503181 7.258438 11 12 13 14 15 11 C 0.000000 12 C 2.561755 0.000000 13 C 2.543141 2.545058 0.000000 14 C 1.539942 3.930783 3.090166 0.000000 15 C 1.512746 2.934475 3.901543 2.499385 0.000000 16 C 3.171331 3.120555 1.398659 3.830325 4.512595 17 C 3.595981 3.655691 1.400496 3.660690 4.953532 18 C 3.694806 4.488525 5.952457 4.304489 2.232378 19 C 4.455609 4.424778 2.458309 4.852961 5.853230 20 C 4.771490 4.823448 2.447765 4.713774 6.207158 21 C 4.946229 2.546666 3.675680 6.175883 5.475397 22 C 3.934464 4.643352 6.244567 4.770296 2.452411 23 C 5.093959 5.107293 2.803554 5.200628 6.560021 24 C 4.962543 5.602960 7.088115 5.364484 3.598148 25 C 5.687333 3.498862 4.297940 6.631811 6.185637 26 C 6.196534 6.747138 8.388157 6.640260 4.748747 27 C 5.246362 5.846858 7.101616 5.420754 4.138779 28 C 7.391059 7.872789 9.493202 7.721655 5.998850 29 C 6.611527 7.113595 8.373075 6.696986 5.527082 30 C 7.576785 8.040084 9.493908 7.753264 6.331712 31 C 8.953842 9.361756 10.794451 9.063355 7.744857 32 H 1.093036 2.828506 2.648351 2.153541 2.110547 33 H 2.802573 1.091795 3.480922 4.169435 2.593244 34 H 2.786604 1.089043 2.834828 4.261823 3.163912 35 H 2.176553 4.218150 3.560874 1.090681 2.764336 36 H 2.180767 4.265728 2.717740 1.092625 3.454510 37 H 2.170709 4.725185 4.031670 1.093239 2.722988 38 H 3.239684 2.427559 2.752355 3.809835 3.776521 39 H 3.791751 3.889685 2.135115 3.685221 4.987989 40 H 5.161600 5.108214 3.433541 5.622519 6.488330 41 H 5.656938 5.729763 3.432494 5.424698 7.066738 42 H 5.138304 2.884415 3.976044 6.452226 5.663522 43 H 4.968369 5.527772 7.248937 5.806756 3.511956 44 H 6.535994 4.482895 5.099674 7.350712 7.021457 45 H 6.382582 6.928114 8.657061 6.941721 4.879142 46 H 4.596630 5.245665 6.257312 4.668014 3.733287 47 H 8.329176 8.775503 10.476575 8.693562 6.894352 48 H 7.073029 7.538413 8.618471 7.028342 6.155853 16 17 18 19 20 16 C 0.000000 17 C 2.376166 0.000000 18 C 6.681191 6.870927 0.000000 19 C 1.387742 2.791127 8.042819 0.000000 20 C 2.762694 1.395014 8.206790 2.430605 0.000000 21 C 3.833213 4.348470 6.862741 4.599549 5.042652 22 C 6.705216 7.352882 1.374919 8.057577 8.618152 23 C 2.371161 2.391508 8.696462 1.389570 1.388576 24 C 7.956040 7.851396 1.474268 9.310796 9.222362 25 C 4.978386 4.406634 7.282886 5.662929 5.152123 26 C 9.173612 9.214166 2.517050 10.541885 10.581496 27 C 8.156670 7.633165 2.491495 9.463585 9.008572 28 C 10.370950 10.210685 3.789556 11.732478 11.591741 29 C 9.479618 8.803576 3.773547 10.769931 10.169360 30 C 10.516009 10.034210 4.286910 11.843943 11.412258 31 C 11.863164 11.253484 5.718380 13.177078 12.622416 32 H 2.751008 3.876619 4.322101 3.984963 4.845398 33 H 4.150836 4.513010 3.660075 5.485843 5.770555 34 H 2.899233 4.129166 4.837356 4.174832 5.123006 35 H 4.565058 3.870357 4.129696 5.586112 5.018637 36 H 3.363025 3.040289 5.372027 4.148908 3.879495 37 H 4.544037 4.663918 4.312066 5.509124 5.608213 38 H 4.045857 2.920384 4.973297 5.105707 4.245440 39 H 3.357301 1.083064 6.672471 3.874152 2.149224 40 H 2.155459 3.874067 8.688299 1.083000 3.416599 41 H 3.846425 2.168181 8.978333 3.405876 1.083815 42 H 3.759156 4.831538 7.140408 4.451307 5.403142 43 H 7.627115 8.394309 2.219508 8.967938 9.645985 44 H 5.868448 4.965863 7.984302 6.453228 5.621854 45 H 9.298173 9.605841 2.748935 10.667910 10.946700 46 H 7.396100 6.675437 2.681445 8.659030 8.039901 47 H 11.301422 11.239962 4.663288 12.671301 12.619517 48 H 9.815929 8.882803 4.640326 11.052687 10.216624 21 22 23 24 25 21 C 0.000000 22 C 6.944487 0.000000 23 C 5.129956 8.900778 0.000000 24 C 7.839278 2.544150 9.852200 0.000000 25 C 2.099392 7.727253 5.713614 7.954923 0.000000 26 C 8.896146 3.034025 11.158111 1.407271 9.084321 27 C 7.979835 3.786647 9.814123 1.406724 7.736862 28 C 9.923393 4.420063 12.265432 2.432038 9.895626 29 C 9.108028 4.970550 11.051327 2.432638 8.669740 30 C 10.026074 5.232664 12.224477 2.812799 9.712777 31 C 11.246421 6.640364 13.497354 4.244285 10.780722 32 H 4.990380 4.227271 4.861910 5.705496 6.084224 33 H 3.204208 3.880662 6.149939 4.680160 3.884862 34 H 2.654700 4.681645 5.113402 6.093738 4.152791 35 H 6.455645 4.891010 5.747788 4.939969 6.582147 36 H 6.207947 5.794719 4.340809 6.430059 6.652283 37 H 7.054753 4.629232 5.956814 5.383381 7.646645 38 H 3.701331 5.725733 5.151748 5.656290 3.168237 39 H 4.718751 7.344147 3.376294 7.484157 4.331089 40 H 5.114720 8.552066 2.165317 10.020562 6.413415 41 H 5.820019 9.492044 2.147115 9.898516 5.613285 42 H 1.080732 7.016420 5.214771 8.233498 3.158246 43 H 7.690572 1.079887 9.874029 2.951274 8.541255 44 H 3.144283 8.542765 6.315520 8.513883 1.081209 45 H 9.065463 2.736188 11.401567 2.167651 9.481117 46 H 7.367536 4.054314 8.911701 2.150591 7.017086 47 H 10.781133 5.077812 13.254676 3.414068 10.813904 48 H 9.418033 5.911730 11.202670 3.414953 8.750284 26 27 28 29 30 26 C 0.000000 27 C 2.419329 0.000000 28 C 1.387531 2.794379 0.000000 29 C 2.794914 1.388582 2.431810 0.000000 30 C 2.418710 2.418256 1.406750 1.405450 0.000000 31 C 3.727263 3.727645 2.459439 2.459115 1.431486 32 H 6.829402 6.162753 8.100353 7.544875 8.420696 33 H 5.770403 4.979205 6.870041 6.218181 7.070031 34 H 7.131883 6.541055 8.347861 7.847776 8.671633 35 H 6.276157 4.742209 7.223174 5.932407 7.082294 36 H 7.722789 6.412097 8.789265 7.657706 8.767811 37 H 6.539450 5.593592 7.645792 6.850627 7.788391 38 H 6.989379 5.298700 7.841454 6.373482 7.579423 39 H 8.876432 7.086692 9.765386 8.164635 9.454962 40 H 11.192586 10.282368 12.432151 11.616213 12.633892 41 H 11.282759 9.555308 12.220953 10.639023 11.934496 42 H 9.222269 8.535906 10.330129 9.720485 10.563954 43 H 2.923724 4.329412 4.262129 5.331339 5.310148 44 H 9.640929 8.144961 10.339069 8.954086 10.029267 45 H 1.084388 3.408922 2.131993 3.879197 3.394183 46 H 3.398207 1.083140 3.877475 2.147271 3.402226 47 H 2.148147 3.878756 1.084382 3.414499 2.162404 48 H 3.879435 2.149729 3.414641 1.084525 2.161034 31 32 33 34 35 31 C 0.000000 32 H 9.823839 0.000000 33 H 8.387682 3.253738 0.000000 34 H 10.032201 2.625168 1.778006 0.000000 35 H 8.327754 3.063688 4.293171 4.776286 0.000000 36 H 10.051955 2.500078 4.737208 4.549301 1.775350 37 H 9.102983 2.477666 4.869653 4.902684 1.773610 38 H 8.745547 4.051038 2.623269 3.475459 3.515157 39 H 10.605362 4.339034 4.556260 4.590768 3.578336 40 H 13.993874 4.507039 6.160234 4.655346 6.451676 41 H 13.082272 5.825590 6.625121 6.121844 5.582826 42 H 11.830769 4.955307 3.585229 2.555047 6.888308 43 H 6.647257 5.160400 4.727925 5.471357 5.943783 44 H 10.998563 7.016944 4.781843 5.205417 7.181677 45 H 4.589449 6.860959 5.968790 7.152771 6.736911 46 H 4.603540 5.599373 4.497149 6.036422 3.890212 47 H 2.682283 8.976433 7.754459 9.185607 8.240556 48 H 2.681831 8.073009 6.707776 8.366916 6.149365 36 37 38 39 40 36 H 0.000000 37 H 1.771285 0.000000 38 H 4.018190 4.843117 0.000000 39 H 3.206381 4.744661 2.431328 0.000000 40 H 4.945337 6.147748 6.083794 4.957066 0.000000 41 H 4.553862 6.319263 4.792151 2.499137 4.304700 42 H 6.468781 7.230731 4.530304 5.379408 4.750702 43 H 6.825764 5.583738 6.725575 8.406690 9.394634 44 H 7.343187 8.396557 3.694838 4.725896 7.239003 45 H 8.028031 6.746387 7.515032 9.379532 11.229679 46 H 5.588345 4.987644 4.390989 6.072234 9.530746 47 H 9.772130 8.556820 8.870243 10.821468 13.332784 48 H 7.906586 7.266386 6.455967 8.137654 11.957223 41 42 43 44 45 41 H 0.000000 42 H 6.269951 0.000000 43 H 10.538713 7.691236 0.000000 44 H 5.897768 4.174263 9.358185 0.000000 45 H 11.718854 9.269474 2.260605 10.120234 0.000000 46 H 8.539964 7.987914 4.803582 7.400941 4.302806 47 H 13.270518 11.140479 4.708899 11.263984 2.453376 48 H 10.582916 10.120066 6.352727 8.915071 4.963696 46 47 48 46 H 0.000000 47 H 4.961855 0.000000 48 H 2.478328 4.310884 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690612 0.0621007 0.0589206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3125041367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= 0.000002 -0.000032 0.000033 Rot= 1.000000 -0.000047 0.000003 0.000018 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= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 3048 2471. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1637 727. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -1795.44381295 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018413 -0.000031376 0.000091165 2 9 0.000002257 -0.000001978 0.000013639 3 9 0.000033689 0.000004401 0.000002250 4 8 -0.000033802 -0.000058111 0.000011622 5 7 0.000054782 -0.000051058 -0.000050405 6 7 -0.000025431 -0.000003609 -0.000032144 7 7 -0.000035931 -0.000040112 0.000051223 8 7 -0.000080843 0.000057179 0.000034624 9 7 0.000033706 0.000036524 -0.000055611 10 6 0.000060174 0.000052983 -0.000087608 11 6 -0.000002507 -0.000037537 0.000046194 12 6 -0.000008806 0.000006727 0.000044080 13 6 -0.000001457 -0.000027250 0.000114874 14 6 0.000001295 0.000020923 0.000018422 15 6 0.000015997 0.000048900 -0.000113916 16 6 0.000010426 0.000021842 -0.000072872 17 6 -0.000024425 -0.000005127 -0.000026941 18 6 0.000025928 0.000013531 0.000011897 19 6 0.000021175 -0.000004628 0.000013100 20 6 0.000054955 0.000019870 -0.000012250 21 6 -0.000007406 0.000061057 -0.000047570 22 6 -0.000026458 -0.000011983 -0.000029106 23 6 -0.000077368 -0.000011312 0.000008667 24 6 -0.000032826 0.000005448 -0.000007251 25 6 0.000026031 -0.000014131 0.000048541 26 6 -0.000019128 -0.000010166 0.000027272 27 6 0.000005571 -0.000022428 0.000012617 28 6 0.000067227 0.000010368 -0.000000903 29 6 -0.000012595 0.000012238 -0.000028169 30 6 -0.000014971 0.000018345 -0.000031440 31 6 -0.000030199 -0.000054372 0.000102000 32 1 -0.000011419 0.000015385 -0.000022027 33 1 -0.000001750 -0.000018321 0.000002678 34 1 0.000015400 -0.000003486 0.000006513 35 1 0.000007679 0.000002693 -0.000021305 36 1 0.000002744 0.000005761 0.000002898 37 1 0.000002215 0.000005007 -0.000000802 38 1 0.000012590 -0.000002426 0.000004144 39 1 -0.000007684 -0.000001521 -0.000006540 40 1 -0.000000465 -0.000000411 -0.000002304 41 1 -0.000002774 0.000002930 -0.000000602 42 1 0.000009896 -0.000006651 -0.000012857 43 1 -0.000017769 -0.000016578 -0.000001136 44 1 -0.000002580 -0.000004058 0.000015870 45 1 0.000010451 0.000015256 -0.000024157 46 1 -0.000004753 0.000001980 0.000001100 47 1 -0.000008890 -0.000000511 -0.000009167 48 1 -0.000000366 -0.000000210 0.000011694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114874 RMS 0.000032986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085141 RMS 0.000019427 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= -5.91D-07 DEPred=-7.94D-07 R= 7.44D-01 Trust test= 7.44D-01 RLast= 9.31D-03 DXMaxT set to 3.75D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00164 0.00243 0.00348 0.00625 0.00710 Eigenvalues --- 0.00943 0.01061 0.01170 0.01456 0.01490 Eigenvalues --- 0.01581 0.01659 0.01729 0.01745 0.01904 Eigenvalues --- 0.02011 0.02019 0.02084 0.02090 0.02110 Eigenvalues --- 0.02116 0.02129 0.02130 0.02138 0.02163 Eigenvalues --- 0.02168 0.02189 0.02197 0.02227 0.02230 Eigenvalues --- 0.02239 0.02331 0.02422 0.02443 0.02545 Eigenvalues --- 0.02899 0.03291 0.03744 0.04794 0.04953 Eigenvalues --- 0.05086 0.05485 0.05509 0.05618 0.05796 Eigenvalues --- 0.06624 0.07011 0.07943 0.09361 0.12854 Eigenvalues --- 0.14733 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16013 0.16059 0.16104 0.16150 0.17071 Eigenvalues --- 0.17399 0.18911 0.19078 0.21908 0.22226 Eigenvalues --- 0.22540 0.23062 0.23257 0.23626 0.24112 Eigenvalues --- 0.24142 0.24601 0.24856 0.24928 0.24998 Eigenvalues --- 0.25002 0.25082 0.25151 0.25435 0.25571 Eigenvalues --- 0.26385 0.26922 0.27471 0.28452 0.29416 Eigenvalues --- 0.30619 0.31517 0.32238 0.33272 0.34420 Eigenvalues --- 0.34520 0.34576 0.34646 0.34862 0.35096 Eigenvalues --- 0.35267 0.35426 0.35436 0.35525 0.35559 Eigenvalues --- 0.35598 0.35631 0.35677 0.35883 0.36011 Eigenvalues --- 0.36350 0.38800 0.40717 0.41128 0.41689 Eigenvalues --- 0.42308 0.42476 0.43163 0.44855 0.45389 Eigenvalues --- 0.45972 0.46151 0.46710 0.46876 0.46974 Eigenvalues --- 0.47277 0.47533 0.48070 0.48637 0.51034 Eigenvalues --- 0.51881 0.52628 0.53748 0.54436 0.59332 Eigenvalues --- 0.60592 0.64549 1.25902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.36297888D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97157 0.18874 0.22363 -0.27936 -0.14609 RFO-DIIS coefs: -0.01526 0.03900 -0.00838 0.02614 Iteration 1 RMS(Cart)= 0.00162989 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000163 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 3.33761 0.00007 -0.00005 0.00017 0.00012 3.33773 R2 3.25783 -0.00003 0.00018 -0.00015 0.00003 3.25786 R3 2.57280 0.00001 0.00008 -0.00003 0.00005 2.57285 R4 2.54989 -0.00003 -0.00014 0.00003 -0.00011 2.54978 R5 2.67604 -0.00004 -0.00005 -0.00005 -0.00010 2.67593 R6 1.84897 -0.00001 0.00003 -0.00003 0.00001 1.84898 R7 2.57556 -0.00008 0.00017 -0.00026 -0.00009 2.57547 R8 2.75633 0.00002 0.00001 -0.00001 0.00000 2.75634 R9 2.54536 0.00006 -0.00002 0.00012 0.00010 2.54546 R10 2.45686 -0.00002 -0.00009 0.00004 -0.00005 2.45682 R11 2.61732 0.00002 -0.00005 0.00004 -0.00001 2.61731 R12 2.50762 0.00003 -0.00001 0.00004 0.00003 2.50764 R13 2.50977 -0.00000 -0.00003 -0.00004 -0.00007 2.50970 R14 2.56819 0.00000 -0.00007 0.00005 -0.00002 2.56817 R15 2.20054 0.00006 -0.00006 0.00007 0.00001 2.20054 R16 2.97109 -0.00003 0.00032 -0.00029 0.00003 2.97112 R17 2.93932 0.00004 0.00000 0.00005 0.00005 2.93937 R18 2.91496 -0.00001 -0.00002 0.00008 0.00006 2.91502 R19 2.91007 -0.00003 0.00007 -0.00008 -0.00001 2.91006 R20 2.85868 -0.00004 0.00011 -0.00014 -0.00003 2.85864 R21 2.06554 -0.00001 0.00004 -0.00006 -0.00002 2.06552 R22 2.06319 -0.00000 0.00001 -0.00000 0.00001 2.06320 R23 2.05799 -0.00000 0.00005 -0.00006 -0.00001 2.05798 R24 2.64308 -0.00005 0.00003 -0.00005 -0.00002 2.64306 R25 2.64655 0.00003 -0.00007 0.00009 0.00002 2.64658 R26 2.06109 0.00002 -0.00007 0.00008 0.00001 2.06109 R27 2.06476 -0.00001 0.00002 -0.00004 -0.00002 2.06475 R28 2.06592 -0.00000 0.00001 -0.00002 -0.00001 2.06591 R29 2.62245 -0.00000 -0.00004 -0.00000 -0.00005 2.62240 R30 2.63619 -0.00003 0.00002 -0.00005 -0.00003 2.63617 R31 2.04669 -0.00000 0.00002 -0.00002 0.00000 2.04669 R32 2.59822 0.00001 -0.00003 0.00003 -0.00000 2.59822 R33 2.78596 -0.00001 0.00006 -0.00003 0.00004 2.78600 R34 2.62591 0.00001 0.00006 -0.00000 0.00006 2.62596 R35 2.04657 -0.00000 0.00000 0.00000 0.00001 2.04658 R36 2.62403 0.00003 -0.00002 0.00005 0.00002 2.62405 R37 2.04811 0.00000 0.00001 0.00001 0.00001 2.04813 R38 2.04229 -0.00002 0.00006 -0.00008 -0.00002 2.04227 R39 2.04069 -0.00001 0.00002 -0.00003 -0.00001 2.04068 R40 2.65936 0.00003 -0.00008 0.00009 0.00001 2.65937 R41 2.65832 -0.00001 0.00004 0.00000 0.00004 2.65836 R42 2.04319 -0.00001 0.00005 -0.00006 -0.00002 2.04317 R43 2.62205 0.00003 -0.00006 0.00006 -0.00000 2.62205 R44 2.04920 -0.00003 0.00008 -0.00010 -0.00002 2.04918 R45 2.62404 0.00000 -0.00002 -0.00001 -0.00003 2.62401 R46 2.04684 0.00000 -0.00001 -0.00001 -0.00002 2.04682 R47 2.65837 -0.00001 0.00000 0.00001 0.00002 2.65839 R48 2.04919 -0.00001 0.00004 -0.00004 -0.00000 2.04918 R49 2.65592 0.00002 -0.00005 0.00005 0.00001 2.65592 R50 2.04946 -0.00001 0.00004 -0.00004 0.00001 2.04946 R51 2.70512 -0.00002 0.00006 -0.00009 -0.00003 2.70509 A1 1.55812 -0.00003 0.00008 -0.00015 -0.00007 1.55806 A2 1.87545 0.00001 0.00019 -0.00024 -0.00004 1.87541 A3 2.10131 0.00004 0.00025 -0.00010 0.00015 2.10146 A4 1.90677 -0.00005 -0.00011 0.00003 -0.00007 1.90670 A5 2.27495 0.00001 -0.00012 0.00007 -0.00005 2.27489 A6 1.96251 -0.00003 0.00020 -0.00019 0.00000 1.96252 A7 1.79287 0.00001 0.00038 -0.00038 0.00000 1.79287 A8 1.79330 -0.00008 0.00058 -0.00068 -0.00010 1.79320 A9 1.87058 -0.00002 0.00019 -0.00024 -0.00005 1.87053 A10 1.90374 0.00005 0.00004 0.00017 0.00021 1.90395 A11 1.93047 -0.00001 -0.00007 0.00013 0.00006 1.93052 A12 1.91954 -0.00002 0.00022 -0.00032 -0.00010 1.91944 A13 1.91051 0.00001 -0.00014 0.00002 -0.00012 1.91039 A14 1.92817 -0.00001 -0.00023 0.00022 -0.00000 1.92816 A15 1.94558 0.00001 -0.00007 0.00004 -0.00003 1.94555 A16 1.97976 -0.00001 0.00023 -0.00028 -0.00006 1.97970 A17 1.85189 -0.00001 0.00004 -0.00010 -0.00006 1.85183 A18 1.91840 -0.00001 0.00004 -0.00007 -0.00002 1.91838 A19 1.89475 0.00000 -0.00003 0.00014 0.00011 1.89486 A20 1.86890 0.00001 -0.00023 0.00030 0.00007 1.86897 A21 1.95457 0.00004 0.00012 -0.00005 0.00008 1.95465 A22 1.88910 0.00001 0.00008 0.00007 0.00014 1.88924 A23 1.87296 -0.00002 -0.00015 0.00006 -0.00009 1.87287 A24 1.89738 -0.00002 0.00003 -0.00004 -0.00001 1.89737 A25 1.94224 -0.00001 -0.00020 0.00011 -0.00009 1.94215 A26 1.90644 -0.00000 0.00013 -0.00015 -0.00002 1.90642 A27 2.14530 0.00003 -0.00012 0.00018 0.00006 2.14536 A28 2.11013 -0.00003 0.00005 -0.00009 -0.00004 2.11009 A29 2.02775 -0.00001 0.00007 -0.00009 -0.00002 2.02773 A30 1.92858 0.00002 -0.00028 0.00025 -0.00002 1.92856 A31 1.93240 -0.00001 0.00004 -0.00008 -0.00003 1.93236 A32 1.91790 -0.00001 0.00008 -0.00011 -0.00002 1.91788 A33 1.89908 -0.00000 0.00006 -0.00003 0.00003 1.89911 A34 1.89556 -0.00000 0.00008 -0.00004 0.00004 1.89560 A35 1.88945 0.00001 0.00002 -0.00001 0.00001 1.88946 A36 1.97866 0.00003 -0.00014 0.00017 0.00003 1.97868 A37 2.10681 -0.00004 0.00019 -0.00019 0.00000 2.10681 A38 2.19708 0.00002 -0.00005 0.00002 -0.00003 2.19705 A39 2.08126 -0.00001 -0.00002 0.00003 0.00000 2.08127 A40 2.04068 -0.00001 0.00007 -0.00009 -0.00003 2.04065 A41 2.16124 0.00002 -0.00005 0.00007 0.00002 2.16127 A42 2.13338 0.00001 -0.00005 0.00006 0.00001 2.13339 A43 2.05952 0.00001 -0.00016 0.00011 -0.00005 2.05947 A44 2.09027 -0.00001 0.00021 -0.00017 0.00004 2.09031 A45 1.99869 0.00000 -0.00003 0.00002 -0.00001 1.99868 A46 2.07744 -0.00002 -0.00002 -0.00001 -0.00002 2.07742 A47 2.20705 0.00002 0.00005 -0.00001 0.00004 2.20709 A48 2.04633 0.00000 0.00002 -0.00000 0.00002 2.04636 A49 2.11152 -0.00000 0.00005 -0.00001 0.00004 2.11156 A50 2.12533 -0.00000 -0.00007 0.00001 -0.00006 2.12527 A51 2.06719 0.00000 0.00004 -0.00002 0.00002 2.06722 A52 2.12070 0.00000 0.00005 -0.00002 0.00003 2.12073 A53 2.09529 -0.00000 -0.00009 0.00003 -0.00006 2.09524 A54 1.92899 0.00007 -0.00027 0.00038 0.00010 1.92909 A55 2.14379 -0.00004 0.00010 -0.00019 -0.00009 2.14370 A56 2.21040 -0.00003 0.00017 -0.00019 -0.00002 2.21038 A57 1.92676 0.00003 -0.00011 0.00015 0.00005 1.92681 A58 2.10455 -0.00003 0.00016 -0.00021 -0.00006 2.10450 A59 2.25186 0.00000 -0.00005 0.00006 0.00001 2.25187 A60 2.06856 0.00002 -0.00001 0.00004 0.00003 2.06859 A61 2.08416 0.00000 0.00005 -0.00002 0.00003 2.08419 A62 2.13047 -0.00002 -0.00004 -0.00002 -0.00006 2.13041 A63 2.12443 0.00003 -0.00002 0.00004 0.00003 2.12446 A64 2.08920 -0.00002 -0.00001 -0.00003 -0.00004 2.08916 A65 2.06956 -0.00001 0.00003 -0.00002 0.00002 2.06957 A66 2.00282 0.00004 -0.00059 0.00066 0.00008 2.00290 A67 2.12318 -0.00002 0.00028 -0.00033 -0.00005 2.12313 A68 2.15717 -0.00003 0.00031 -0.00033 -0.00003 2.15715 A69 2.11119 0.00000 -0.00002 0.00001 -0.00000 2.11119 A70 2.10060 0.00001 -0.00003 0.00007 0.00004 2.10064 A71 2.07138 -0.00001 0.00005 -0.00009 -0.00004 2.07134 A72 2.11143 0.00001 -0.00008 0.00006 -0.00002 2.11141 A73 2.07529 -0.00001 -0.00008 0.00003 -0.00005 2.07524 A74 2.09647 -0.00000 0.00016 -0.00010 0.00007 2.09653 A75 2.09264 -0.00001 0.00007 -0.00009 -0.00002 2.09262 A76 2.09777 0.00001 0.00004 -0.00001 0.00003 2.09780 A77 2.09277 0.00001 -0.00011 0.00010 -0.00001 2.09276 A78 2.09230 -0.00000 0.00010 -0.00010 0.00000 2.09231 A79 2.09863 0.00000 -0.00000 0.00001 0.00001 2.09864 A80 2.09225 0.00000 -0.00010 0.00009 -0.00001 2.09224 A81 2.08925 0.00001 -0.00010 0.00012 0.00002 2.08927 A82 2.09640 -0.00003 0.00002 -0.00008 -0.00005 2.09635 A83 2.09753 0.00002 0.00008 -0.00005 0.00003 2.09756 A84 3.14051 0.00009 0.00017 0.00114 0.00131 3.14182 A85 3.14141 -0.00001 -0.00008 0.00048 0.00041 3.14182 D1 0.00656 0.00001 0.00004 0.00014 0.00018 0.00674 D2 3.11190 0.00000 -0.00020 0.00027 0.00008 3.11198 D3 -0.00368 -0.00000 0.00014 -0.00025 -0.00010 -0.00379 D4 3.13344 0.00000 0.00025 -0.00003 0.00022 3.13367 D5 -2.80014 0.00001 -0.00103 0.00044 -0.00059 -2.80074 D6 -0.72259 -0.00000 -0.00064 0.00002 -0.00062 -0.72321 D7 1.40148 0.00001 -0.00094 0.00049 -0.00045 1.40103 D8 3.12216 0.00002 0.00097 0.00017 0.00114 3.12331 D9 -0.00239 0.00001 0.00016 0.00005 0.00021 -0.00218 D10 -0.98665 -0.00001 0.00081 -0.00047 0.00033 -0.98631 D11 1.10467 -0.00000 0.00097 -0.00051 0.00046 1.10513 D12 -3.12299 -0.00001 0.00108 -0.00062 0.00046 -3.12253 D13 2.13384 -0.00000 0.00182 -0.00033 0.00149 2.13533 D14 -2.05803 0.00000 0.00198 -0.00037 0.00161 -2.05642 D15 -0.00251 -0.00000 0.00209 -0.00048 0.00161 -0.00089 D16 -0.00248 -0.00001 -0.00013 0.00015 0.00002 -0.00246 D17 -3.13800 -0.00000 -0.00028 0.00008 -0.00020 -3.13820 D18 -3.12479 -0.00001 -0.00106 0.00002 -0.00103 -3.12582 D19 0.02287 -0.00001 -0.00120 -0.00005 -0.00125 0.02162 D20 -0.00750 -0.00001 -0.00021 0.00001 -0.00020 -0.00769 D21 -3.11062 -0.00000 0.00003 -0.00013 -0.00009 -3.11071 D22 0.00465 0.00001 0.00033 -0.00022 0.00012 0.00477 D23 -3.13395 0.00000 0.00001 0.00000 0.00001 -3.13394 D24 0.00661 -0.00001 -0.00015 -0.00024 -0.00039 0.00622 D25 -3.13950 -0.00000 0.00003 0.00004 0.00007 -3.13944 D26 0.00606 -0.00000 0.00004 -0.00028 -0.00024 0.00582 D27 3.14130 -0.00001 0.00019 -0.00021 -0.00001 3.14129 D28 -0.00808 0.00001 0.00007 0.00034 0.00041 -0.00768 D29 3.13813 -0.00000 -0.00011 0.00005 -0.00006 3.13807 D30 -0.92844 0.00002 0.00031 0.00002 0.00033 -0.92811 D31 1.24819 0.00001 0.00048 -0.00025 0.00023 1.24842 D32 -2.98810 0.00002 0.00036 -0.00011 0.00025 -2.98784 D33 -2.99578 -0.00001 0.00002 0.00014 0.00016 -2.99562 D34 -0.81915 -0.00003 0.00020 -0.00014 0.00006 -0.81909 D35 1.22775 -0.00002 0.00007 0.00001 0.00008 1.22784 D36 1.16591 0.00001 0.00025 0.00005 0.00030 1.16621 D37 -2.94065 -0.00000 0.00043 -0.00023 0.00020 -2.94044 D38 -0.89374 0.00001 0.00030 -0.00008 0.00022 -0.89352 D39 1.14699 0.00002 0.00042 0.00021 0.00064 1.14763 D40 -0.93947 0.00000 0.00023 0.00019 0.00042 -0.93904 D41 -3.03982 0.00002 0.00018 0.00034 0.00052 -3.03930 D42 -3.08939 0.00001 0.00081 -0.00016 0.00064 -3.08875 D43 1.10733 -0.00001 0.00062 -0.00019 0.00043 1.10776 D44 -0.99302 0.00001 0.00056 -0.00004 0.00052 -0.99250 D45 -0.97847 0.00001 0.00063 -0.00020 0.00043 -0.97804 D46 -3.06493 -0.00001 0.00044 -0.00023 0.00021 -3.06472 D47 1.11790 0.00000 0.00039 -0.00008 0.00031 1.11820 D48 -3.10306 -0.00002 0.00111 -0.00041 0.00070 -3.10236 D49 0.04273 -0.00001 0.00080 -0.00003 0.00076 0.04349 D50 1.12285 0.00001 0.00100 -0.00021 0.00080 1.12365 D51 -2.01455 0.00001 0.00069 0.00018 0.00087 -2.01368 D52 -0.99344 0.00003 0.00096 0.00004 0.00100 -0.99244 D53 2.15235 0.00003 0.00065 0.00042 0.00107 2.15341 D54 1.12876 -0.00000 0.00048 -0.00049 -0.00001 1.12875 D55 -0.97655 -0.00000 0.00056 -0.00057 -0.00001 -0.97656 D56 -3.06291 -0.00000 0.00046 -0.00044 0.00002 -3.06289 D57 -1.08183 0.00001 0.00021 -0.00010 0.00011 -1.08172 D58 3.09604 0.00001 0.00029 -0.00018 0.00011 3.09615 D59 1.00969 0.00001 0.00018 -0.00005 0.00013 1.00982 D60 -3.12073 -0.00001 0.00047 -0.00050 -0.00003 -3.12076 D61 1.05714 -0.00001 0.00055 -0.00058 -0.00003 1.05711 D62 -1.02921 -0.00001 0.00045 -0.00046 -0.00001 -1.02922 D63 1.96075 0.00000 -0.00016 0.00015 -0.00002 1.96074 D64 -1.22191 -0.00000 -0.00043 0.00030 -0.00013 -1.22204 D65 -2.13121 -0.00000 -0.00006 -0.00006 -0.00012 -2.13133 D66 0.96931 -0.00000 -0.00032 0.00009 -0.00023 0.96908 D67 -0.07620 0.00001 -0.00020 0.00024 0.00004 -0.07616 D68 3.02432 0.00000 -0.00047 0.00040 -0.00007 3.02425 D69 -0.00157 0.00000 0.00005 -0.00006 -0.00001 -0.00158 D70 3.14098 0.00000 -0.00014 0.00016 0.00002 3.14100 D71 3.13601 0.00000 0.00035 -0.00043 -0.00008 3.13594 D72 -0.00463 -0.00000 0.00016 -0.00020 -0.00004 -0.00467 D73 -3.14135 -0.00000 0.00005 -0.00006 -0.00001 -3.14136 D74 0.00771 0.00000 0.00008 -0.00010 -0.00001 0.00769 D75 0.00417 0.00000 -0.00025 0.00030 0.00005 0.00422 D76 -3.12996 0.00000 -0.00021 0.00026 0.00005 -3.12991 D77 -3.13883 -0.00000 -0.00017 0.00021 0.00003 -3.13879 D78 0.00288 -0.00000 -0.00016 0.00019 0.00003 0.00291 D79 0.00183 -0.00000 0.00001 -0.00001 -0.00000 0.00183 D80 -3.13965 0.00000 0.00003 -0.00003 -0.00001 -3.13965 D81 -0.00104 -0.00000 0.00016 -0.00018 -0.00002 -0.00106 D82 -3.14131 0.00000 0.00002 -0.00003 -0.00001 -3.14132 D83 3.13296 -0.00000 0.00012 -0.00013 -0.00002 3.13294 D84 -0.00731 -0.00000 -0.00002 0.00002 -0.00000 -0.00731 D85 0.00041 -0.00000 -0.00030 0.00032 0.00002 0.00043 D86 -3.13623 -0.00001 -0.00041 0.00007 -0.00034 -3.13657 D87 3.13876 0.00000 0.00006 0.00008 0.00014 3.13889 D88 0.00211 -0.00000 -0.00006 -0.00016 -0.00022 0.00189 D89 -3.06164 -0.00002 -0.00120 -0.00093 -0.00213 -3.06377 D90 0.08058 -0.00002 -0.00107 -0.00112 -0.00219 0.07838 D91 0.08333 -0.00002 -0.00157 -0.00069 -0.00225 0.08108 D92 -3.05764 -0.00002 -0.00144 -0.00088 -0.00232 -3.05995 D93 -3.14129 -0.00000 0.00012 -0.00017 -0.00004 -3.14134 D94 0.00165 0.00000 -0.00011 0.00015 0.00004 0.00169 D95 0.00018 -0.00000 0.00011 -0.00015 -0.00004 0.00014 D96 -3.14006 -0.00000 -0.00013 0.00017 0.00004 -3.14002 D97 3.14093 0.00000 -0.00021 0.00026 0.00006 3.14099 D98 -0.00202 -0.00000 0.00003 -0.00006 -0.00002 -0.00205 D99 -0.00196 0.00000 -0.00007 0.00011 0.00004 -0.00192 D100 3.13827 -0.00000 0.00017 -0.00020 -0.00004 3.13823 D101 -3.13742 -0.00000 -0.00001 -0.00015 -0.00016 -3.13758 D102 0.01008 -0.00001 -0.00009 -0.00023 -0.00032 0.00977 D103 0.00356 -0.00000 -0.00014 0.00004 -0.00010 0.00345 D104 -3.13213 -0.00000 -0.00022 -0.00004 -0.00026 -3.13239 D105 3.13833 0.00000 -0.00001 0.00013 0.00013 3.13846 D106 -0.00137 0.00000 -0.00002 0.00013 0.00011 -0.00126 D107 -0.00265 -0.00000 0.00012 -0.00005 0.00007 -0.00259 D108 3.14083 -0.00000 0.00010 -0.00005 0.00005 3.14088 D109 -0.00207 0.00000 0.00007 0.00000 0.00007 -0.00200 D110 -3.14076 -0.00000 0.00000 -0.00001 -0.00001 -3.14077 D111 3.13371 0.00000 0.00015 0.00008 0.00023 3.13394 D112 -0.00498 0.00000 0.00008 0.00007 0.00015 -0.00483 D113 0.00028 0.00000 -0.00002 0.00002 -0.00000 0.00028 D114 -3.14016 -0.00000 -0.00002 -0.00000 -0.00002 -3.14019 D115 3.13996 0.00000 -0.00001 0.00003 0.00002 3.13997 D116 -0.00048 -0.00000 -0.00001 0.00000 -0.00001 -0.00049 D117 -0.00037 0.00000 0.00002 -0.00003 -0.00001 -0.00038 D118 -3.14103 0.00000 -0.00004 0.00001 -0.00003 -3.14106 D119 3.13832 0.00000 0.00010 -0.00002 0.00007 3.13840 D120 -0.00234 0.00000 0.00003 0.00002 0.00005 -0.00229 D121 0.00126 -0.00000 -0.00005 0.00002 -0.00003 0.00124 D122 -3.14126 -0.00000 0.00002 -0.00002 -0.00000 -3.14127 D123 -3.14148 0.00000 -0.00005 0.00004 -0.00000 -3.14148 D124 -0.00082 -0.00000 0.00002 0.00000 0.00002 -0.00080 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.009025 0.000006 NO RMS Displacement 0.001630 0.000004 NO Predicted change in Energy=-3.506664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764468 -1.772195 2.577012 2 9 0 -3.578381 -1.134807 1.744916 3 9 0 -7.048590 -1.132397 -1.420418 4 8 0 -0.881505 0.270641 -1.280317 5 7 0 -2.122839 2.066012 0.706446 6 7 0 1.551588 -1.021064 0.242945 7 7 0 -1.800778 2.768972 -0.415858 8 7 0 -3.447547 3.820339 0.724784 9 7 0 8.666430 1.000432 -1.656833 10 6 0 -1.573459 -0.218321 -0.145727 11 6 0 -0.893077 -1.575276 0.263814 12 6 0 -1.443642 0.811970 1.012318 13 6 0 -3.058109 -0.468667 -0.481347 14 6 0 -0.817295 -2.549584 -0.926309 15 6 0 0.479874 -1.399578 0.874129 16 6 0 -3.987608 -0.910053 0.465977 17 6 0 -3.546644 -0.264730 -1.777946 18 6 0 2.666230 -0.990889 1.064494 19 6 0 -5.326922 -1.140572 0.185160 20 6 0 -4.883457 -0.482131 -2.112146 21 6 0 -3.104849 2.709420 1.366815 22 6 0 2.426691 -1.366937 2.365113 23 6 0 -5.751232 -0.916606 -1.118983 24 6 0 3.961171 -0.571458 0.498169 25 6 0 -2.626373 3.806246 -0.357992 26 6 0 5.146675 -0.607972 1.255585 27 6 0 4.026544 -0.120354 -0.832681 28 6 0 6.356261 -0.204991 0.708092 29 6 0 5.231433 0.284476 -1.391673 30 6 0 6.407743 0.245786 -0.623494 31 6 0 7.653286 0.661996 -1.193142 32 1 0 -1.532706 -2.014974 1.033392 33 1 0 -0.385313 1.026774 1.173013 34 1 0 -1.875431 0.426247 1.934695 35 1 0 -0.167868 -2.150087 -1.706205 36 1 0 -1.810167 -2.721842 -1.348616 37 1 0 -0.414502 -3.510460 -0.595199 38 1 0 -1.072929 1.227567 -1.350920 39 1 0 -2.849477 0.066522 -2.537721 40 1 0 -6.007597 -1.480837 0.955742 41 1 0 -5.248918 -0.320775 -3.119655 42 1 0 -3.525992 2.343232 2.292291 43 1 0 3.116121 -1.424162 3.194303 44 1 0 -2.628386 4.572899 -1.120380 45 1 0 5.130949 -0.958695 2.281558 46 1 0 3.117375 -0.090728 -1.420650 47 1 0 7.262385 -0.238988 1.302792 48 1 0 5.267968 0.631413 -2.418563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467548 0.000000 3 F 8.799584 4.696989 0.000000 4 O 4.664911 4.289576 6.326222 0.000000 5 N 5.154356 3.666370 6.246311 2.951524 0.000000 6 N 2.575194 5.346535 8.760264 3.147820 4.821440 7 N 6.013315 4.802948 6.615841 2.798930 1.362881 8 N 7.242117 5.060757 6.488374 4.817194 2.198375 9 N 9.383704 12.886681 15.860855 9.583184 11.096345 10 C 3.910721 2.904168 5.695387 1.416043 2.499239 11 C 2.852564 3.098150 6.397119 2.406634 3.868749 12 C 3.741914 2.980562 6.412037 2.421820 1.458591 13 C 5.066048 2.381318 4.152871 2.433625 2.951301 14 C 3.921680 4.093975 6.409493 2.843082 5.066958 15 C 1.766253 4.159063 7.874903 3.047067 4.337343 16 C 5.270862 1.361494 3.602435 3.753859 3.520249 17 C 6.310610 3.628856 3.625507 2.763553 3.692124 18 C 2.552420 6.283220 10.028586 4.435765 5.692804 19 C 6.574567 2.343132 2.354165 4.888852 4.562901 20 C 7.453290 4.123850 2.364135 4.156227 4.696649 21 C 6.043266 3.891693 6.171007 4.230627 1.346998 22 C 1.723983 6.041475 10.206185 5.187966 5.935869 23 C 7.539679 3.601501 1.349284 5.014960 5.039191 24 C 3.997783 7.662675 11.189749 5.227203 6.634366 25 C 7.157588 5.453673 6.713788 4.049167 2.101188 26 C 4.722851 8.754634 12.496420 6.598615 7.765152 27 C 4.999572 8.093701 11.136797 4.943905 6.705521 28 C 6.100585 10.031783 13.604436 7.520987 8.777961 29 C 6.319346 9.458614 12.361526 6.113968 7.852471 30 C 6.794265 10.355582 13.550180 7.318823 8.823423 31 C 8.221627 11.747810 14.812720 8.544204 10.057451 32 H 2.778258 2.337893 6.101238 3.316828 4.136375 33 H 3.335782 3.898101 7.469081 2.614722 2.077666 34 H 3.494966 2.317961 6.359853 3.368739 2.063646 35 H 4.399773 4.957079 6.961444 2.559410 5.236247 36 H 4.789691 3.900667 5.474721 3.134013 5.219636 37 H 3.804531 4.596737 7.095583 3.870943 5.975762 38 H 5.272879 4.630584 6.425168 0.978435 2.457246 39 H 6.527019 4.507269 4.507586 2.344279 3.879509 40 H 6.969525 2.577522 2.617483 5.860414 5.266273 41 H 8.409486 5.207436 2.604794 4.775692 5.487092 42 H 5.951962 3.521238 6.186510 4.904333 2.135555 43 H 2.456104 6.855714 11.167011 6.235030 6.768859 44 H 8.089647 6.456804 7.223478 4.646138 3.142826 45 H 4.451430 8.727625 12.730907 7.095620 8.015440 46 H 4.934045 7.479576 10.219194 4.017626 6.052760 47 H 6.796858 10.886697 14.595138 8.558920 9.682514 48 H 7.142451 9.935391 12.482184 6.264326 8.151551 6 7 8 9 10 6 N 0.000000 7 N 5.102622 0.000000 8 N 6.975865 2.262363 0.000000 9 N 7.636530 10.687853 12.663823 0.000000 10 C 3.249828 3.008083 4.536603 10.422290 0.000000 11 C 2.506785 4.489807 5.987526 10.085005 1.572250 12 C 3.594906 2.448896 3.626100 10.458176 1.555449 13 C 4.698834 3.473827 4.472358 11.874545 1.542562 14 C 3.052071 5.432755 7.086625 10.152701 2.572135 15 C 1.300091 4.923641 6.534100 8.898625 2.579079 16 C 5.544795 4.369792 4.768150 12.972315 2.584723 17 C 5.536064 3.755885 4.791791 12.279026 2.561201 18 C 1.385020 6.023467 7.787271 6.882833 4.476210 19 C 6.879790 5.299004 5.332343 14.275529 3.879241 20 C 6.873623 4.790613 5.349884 13.638356 3.859078 21 C 6.071408 2.209541 1.328076 12.272982 3.633814 22 C 2.321429 6.535369 8.006572 7.791972 4.860539 23 C 7.429464 5.448298 5.580779 14.554494 4.346103 24 C 2.464422 6.722646 8.615587 5.408728 5.583139 25 C 6.412441 1.326987 1.359018 11.708415 4.165432 26 C 3.757757 7.903454 9.682579 4.843327 6.875734 27 C 2.844935 6.517639 8.591670 4.843959 5.642830 28 C 4.895633 8.754713 10.598029 3.518920 7.975566 29 C 4.232927 7.521764 9.607623 3.518822 6.936263 30 C 5.092924 8.590075 10.569864 2.595948 8.008948 31 C 6.490436 9.717142 11.699661 1.164478 9.327640 32 H 3.335496 5.005829 6.149205 10.970523 2.149405 33 H 2.968207 2.750146 4.169195 9.483817 2.168186 34 H 4.086708 3.319493 3.931322 11.151664 2.198820 35 H 2.833796 5.341210 7.232702 9.379394 2.853506 36 H 4.089879 5.569485 7.055504 11.122474 2.787578 37 H 3.281019 6.433131 8.042532 10.195025 3.519003 38 H 3.805895 1.944230 4.082869 9.746810 1.947720 39 H 5.318300 3.592396 5.009269 11.587246 2.725984 40 H 7.606625 6.135103 5.891491 15.109908 4.740122 41 H 7.618685 5.361597 5.930723 14.054265 4.729032 42 H 6.426517 3.239088 2.155244 12.886189 4.039539 43 H 3.364635 7.402131 8.757001 7.760032 5.882348 44 H 7.115002 2.106048 2.154531 11.858464 5.001860 45 H 4.119668 8.319880 9.942500 5.643468 7.168609 46 H 2.466731 5.777172 7.937098 5.660250 4.862677 47 H 5.860727 9.702706 11.467993 3.502411 8.953813 48 H 4.860636 7.651611 9.798473 3.502278 7.258991 11 12 13 14 15 11 C 0.000000 12 C 2.561703 0.000000 13 C 2.543071 2.545107 0.000000 14 C 1.539939 3.930729 3.090219 0.000000 15 C 1.512728 2.934272 3.901439 2.499348 0.000000 16 C 3.171674 3.120195 1.398648 3.831110 4.512717 17 C 3.595516 3.656155 1.400509 3.659944 4.953203 18 C 3.694761 4.488214 5.952343 4.304390 2.232357 19 C 4.455798 4.424531 2.458292 4.853597 5.853258 20 C 4.771088 4.823827 2.447771 4.713198 6.206840 21 C 4.946429 2.546683 3.676700 6.176442 5.475111 22 C 3.934428 4.642970 6.244378 4.770279 2.452386 23 C 5.093883 5.107421 2.803595 5.200718 6.559911 24 C 4.962489 5.602698 7.088040 5.364314 3.598133 25 C 5.687859 3.498899 4.298429 6.632671 6.186073 26 C 6.196603 6.745939 8.387778 6.640743 4.748809 27 C 5.246119 5.847750 7.101905 5.419659 4.138657 28 C 7.391073 7.871801 9.492873 7.721936 5.998878 29 C 6.611274 7.114356 8.373316 6.695937 5.526953 30 C 7.576645 8.039944 9.493840 7.752869 6.331645 31 C 8.953683 9.361659 10.794398 9.062903 7.744775 32 H 1.093028 2.828424 2.648084 2.153613 2.110582 33 H 2.802701 1.091799 3.480961 4.169425 2.593273 34 H 2.786208 1.089037 2.834934 4.261521 3.163210 35 H 2.176536 4.218026 3.561031 1.090684 2.764227 36 H 2.180734 4.265698 2.717777 1.092616 3.454456 37 H 2.170685 4.725107 4.031640 1.093233 2.722986 38 H 3.239698 2.427972 2.752145 3.809530 3.776762 39 H 3.790989 3.890353 2.135094 3.683805 4.987458 40 H 5.161976 5.107822 3.433540 5.623484 6.488493 41 H 5.656411 5.730309 3.432519 5.423803 7.066341 42 H 5.138255 2.884316 3.977280 6.452602 5.662753 43 H 4.968327 5.527457 7.248758 5.806702 3.511924 44 H 6.536616 4.482924 5.100040 7.351699 7.022095 45 H 6.382817 6.926144 8.656468 6.942835 4.879318 46 H 4.596197 5.247578 6.257933 4.666045 3.733030 47 H 8.329268 8.774041 10.476091 8.694192 6.894431 48 H 7.072701 7.539845 8.618963 7.026806 6.155696 16 17 18 19 20 16 C 0.000000 17 C 2.376149 0.000000 18 C 6.681191 6.870704 0.000000 19 C 1.387717 2.791106 8.042767 0.000000 20 C 2.762677 1.394999 8.206561 2.430601 0.000000 21 C 3.832931 4.350892 6.862145 4.599604 5.045059 22 C 6.705124 7.352587 1.374919 8.057416 8.617830 23 C 2.371184 2.391523 8.696364 1.389600 1.388587 24 C 7.956053 7.851246 1.474286 9.310775 9.222211 25 C 4.977486 4.408629 7.283379 5.662066 5.153801 26 C 9.173324 9.213790 2.517092 10.541618 10.581162 27 C 8.157007 7.633318 2.491497 9.463834 9.008664 28 C 10.370697 10.210361 3.789589 11.732243 11.591454 29 C 9.479899 8.803719 3.773537 10.770145 10.169453 30 C 10.515999 10.034102 4.286909 11.843913 11.412149 31 C 11.863155 11.253411 5.718363 13.177055 12.622342 32 H 2.751245 3.875941 4.322127 3.984990 4.844744 33 H 4.150630 4.513331 3.659871 5.485685 5.770820 34 H 2.898986 4.129661 4.836549 4.174755 5.123504 35 H 4.565794 3.869864 4.129481 5.586789 5.018331 36 H 3.364012 3.039256 5.371911 4.149752 3.878710 37 H 4.544810 4.663043 4.312044 5.509736 5.607447 38 H 4.045478 2.920371 4.973639 5.105299 4.245310 39 H 3.357268 1.083064 6.672112 3.874131 2.149235 40 H 2.155463 3.874049 8.688334 1.083003 3.416584 41 H 3.846415 2.168193 8.978069 3.405870 1.083822 42 H 3.759305 4.834120 7.139150 4.451993 5.405965 43 H 7.626994 8.394044 2.219508 8.967739 9.645676 44 H 5.867434 4.967720 7.985134 6.452153 5.623369 45 H 9.297676 9.605300 2.749023 10.667475 10.946236 46 H 7.396718 6.675858 2.681373 8.659500 8.040191 47 H 11.301014 11.239516 4.663345 12.670935 12.619128 48 H 9.816434 8.883178 4.640322 11.053099 10.216912 21 22 23 24 25 21 C 0.000000 22 C 6.943430 0.000000 23 C 5.131335 8.900570 0.000000 24 C 7.838836 2.544189 9.852161 0.000000 25 C 2.099268 7.727263 5.713946 7.955693 0.000000 26 C 8.894105 3.034039 11.157877 1.407279 9.083459 27 C 7.981363 3.786738 9.814320 1.406744 7.739821 28 C 9.921709 4.420108 12.265235 2.432041 9.895164 29 C 9.109512 4.970633 11.051511 2.432630 8.672744 30 C 10.025977 5.232726 12.224456 2.812780 9.714042 31 C 11.246457 6.640410 13.497355 4.244250 10.782170 32 H 4.990260 4.227323 4.861593 5.705514 6.084296 33 H 3.203862 3.880506 6.150046 4.679924 3.884815 34 H 2.654588 4.680708 5.113710 6.093025 4.152677 35 H 6.456323 4.890878 5.748065 4.939665 6.583299 36 H 6.208734 5.794698 4.340921 6.429861 6.653080 37 H 7.055095 4.629310 5.956770 5.383279 7.647406 38 H 3.702792 5.726055 5.151484 5.656659 3.169965 39 H 4.721814 7.343741 3.376321 7.483887 4.334343 40 H 5.114018 8.551989 2.165309 10.020613 6.411850 41 H 5.823017 9.491687 2.147096 9.898345 5.615766 42 H 1.080723 7.014635 5.216803 8.232370 3.158121 43 H 7.689388 1.079881 9.873804 2.951330 8.541207 44 H 3.144155 8.543074 6.315602 8.515067 1.081201 45 H 9.062019 2.736175 11.401198 2.167674 9.478815 46 H 7.370675 4.054351 8.912085 2.150572 7.021844 47 H 10.778531 5.077867 13.254372 3.414084 10.812477 48 H 9.420788 5.911837 11.203037 3.414959 8.754778 26 27 28 29 30 26 C 0.000000 27 C 2.419364 0.000000 28 C 1.387530 2.794410 0.000000 29 C 2.794928 1.388567 2.431837 0.000000 30 C 2.418705 2.418249 1.406760 1.405454 0.000000 31 C 3.727222 3.727636 2.459397 2.459128 1.431470 32 H 6.829580 6.162554 8.100473 7.544666 8.420632 33 H 5.769065 4.980280 6.868931 6.219040 7.069865 34 H 7.130272 6.541441 8.346483 7.848079 8.671094 35 H 6.276518 4.740880 7.223329 5.931144 7.081746 36 H 7.723210 6.411016 8.789490 7.656627 8.767364 37 H 6.540377 5.592146 7.646432 6.849269 7.788017 38 H 6.989031 5.300008 7.841213 6.374643 7.579809 39 H 8.875954 7.086730 9.764969 8.164682 9.454762 40 H 11.192390 10.282672 12.431979 11.616475 12.633918 41 H 11.282445 9.555345 12.220689 10.639080 11.934386 42 H 9.219519 8.536715 10.327732 9.721243 10.563152 43 H 2.923686 4.329594 4.262174 5.331525 5.310280 44 H 9.640447 8.148465 10.339024 8.957730 10.031073 45 H 1.084378 3.408961 2.131960 3.879201 3.394158 46 H 3.398211 1.083131 3.877497 2.147291 3.402238 47 H 2.148163 3.878787 1.084382 3.414516 2.162405 48 H 3.879453 2.149723 3.414664 1.084529 2.161034 31 32 33 34 35 31 C 0.000000 32 H 9.823751 0.000000 33 H 8.387540 3.253957 0.000000 34 H 10.031720 2.624760 1.777989 0.000000 35 H 8.327154 3.063728 4.292974 4.775920 0.000000 36 H 10.051442 2.500122 4.737188 4.549160 1.775365 37 H 9.102534 2.477734 4.869694 4.902278 1.773634 38 H 8.745948 4.050977 2.623619 3.475830 3.514813 39 H 10.605212 4.338128 4.556724 4.591369 3.577121 40 H 13.993898 4.507325 6.159984 4.655116 6.452619 41 H 13.082208 5.824803 6.625522 6.122492 5.582230 42 H 11.830092 4.954995 3.584649 2.554811 6.888750 43 H 6.647375 5.160445 4.727869 5.470487 5.943612 44 H 11.000602 7.017073 4.781843 5.205300 7.183027 45 H 4.589375 6.861337 5.966583 7.150367 6.737888 46 H 4.603569 5.598955 4.499414 6.037691 3.887842 47 H 2.682212 8.976655 7.752824 9.183764 8.241057 48 H 2.681853 8.072703 6.709345 8.367861 6.147561 36 37 38 39 40 36 H 0.000000 37 H 1.771281 0.000000 38 H 4.017631 4.842886 0.000000 39 H 3.204545 4.743131 2.431593 0.000000 40 H 4.946572 6.148780 6.083345 4.957048 0.000000 41 H 4.552660 6.318112 4.792147 2.499193 4.304671 42 H 6.469563 7.230814 4.531580 5.382388 4.750603 43 H 6.825716 5.583749 6.725985 8.406342 9.394498 44 H 7.344033 8.397486 3.696463 4.729183 7.237200 45 H 8.029069 6.748279 7.514170 9.378898 11.229320 46 H 5.586468 4.984986 4.393337 6.072552 9.531251 47 H 9.772704 8.558007 8.869636 10.820934 13.332481 48 H 7.905005 7.264312 6.457727 8.137949 11.957671 41 42 43 44 45 41 H 0.000000 42 H 6.273322 0.000000 43 H 10.538378 7.689250 0.000000 44 H 5.900198 4.174139 9.358451 0.000000 45 H 11.718434 9.265283 2.260375 10.118251 0.000000 46 H 8.540164 7.990270 4.803732 7.406304 4.302813 47 H 13.270171 11.137147 4.708923 11.262920 2.453361 48 H 10.583151 10.122065 6.352960 8.920369 4.963704 46 47 48 46 H 0.000000 47 H 4.961878 0.000000 48 H 2.478380 4.310891 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690284 0.0620960 0.0589254 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2861833421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= -0.000112 0.000064 0.000033 Rot= 1.000000 -0.000046 -0.000007 0.000013 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2101 130. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2869 1690. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -1795.44381324 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000026360 -0.000009188 0.000062617 2 9 -0.000000019 -0.000008933 -0.000002767 3 9 -0.000004589 0.000001087 -0.000005807 4 8 -0.000036809 0.000015475 0.000003214 5 7 0.000017772 -0.000013285 -0.000021658 6 7 -0.000021636 0.000010888 -0.000029701 7 7 0.000011068 -0.000005782 0.000052308 8 7 -0.000039063 0.000062119 0.000040015 9 7 0.000046698 0.000036806 -0.000002514 10 6 0.000019570 0.000016498 -0.000035994 11 6 0.000000482 -0.000019230 0.000031486 12 6 -0.000022638 -0.000007196 0.000014106 13 6 0.000006093 -0.000012602 0.000093762 14 6 -0.000003060 0.000020385 0.000028624 15 6 0.000004382 0.000017074 -0.000091252 16 6 0.000030765 0.000016842 -0.000047566 17 6 -0.000008838 -0.000002058 -0.000013543 18 6 0.000041217 0.000017600 0.000016775 19 6 -0.000014253 -0.000003993 -0.000012782 20 6 0.000032648 0.000015667 -0.000019694 21 6 -0.000003044 -0.000011875 -0.000012925 22 6 -0.000026284 -0.000022655 -0.000026453 23 6 -0.000015176 -0.000010717 0.000035648 24 6 -0.000039045 -0.000000400 -0.000010384 25 6 0.000007072 -0.000039691 -0.000032970 26 6 -0.000021815 -0.000009282 0.000022282 27 6 0.000006925 -0.000029772 0.000041989 28 6 0.000050400 0.000015064 -0.000015355 29 6 0.000001437 0.000021681 -0.000042913 30 6 0.000009832 0.000011431 0.000037139 31 6 -0.000060780 -0.000051782 -0.000012279 32 1 -0.000013580 0.000004933 -0.000015046 33 1 -0.000003889 -0.000006636 -0.000004117 34 1 0.000021073 -0.000001808 0.000006894 35 1 0.000005090 -0.000002052 -0.000018606 36 1 0.000000053 0.000003113 -0.000002018 37 1 0.000004863 0.000001274 -0.000002997 38 1 0.000010183 -0.000020733 0.000008674 39 1 -0.000011280 0.000002673 -0.000009757 40 1 0.000004324 0.000000249 -0.000000045 41 1 0.000003026 0.000003311 0.000001552 42 1 0.000008448 -0.000005937 -0.000002972 43 1 -0.000015710 -0.000015388 0.000000660 44 1 -0.000001380 0.000002006 0.000011437 45 1 0.000008263 0.000011876 -0.000017969 46 1 -0.000004331 0.000004181 -0.000005516 47 1 -0.000010567 -0.000000796 -0.000007352 48 1 -0.000000258 -0.000000445 0.000013768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093762 RMS 0.000023974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051646 RMS 0.000013144 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= -2.90D-07 DEPred=-3.51D-07 R= 8.28D-01 Trust test= 8.28D-01 RLast= 6.58D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00148 0.00243 0.00347 0.00621 0.00689 Eigenvalues --- 0.00946 0.00995 0.01173 0.01463 0.01523 Eigenvalues --- 0.01584 0.01663 0.01735 0.01897 0.02003 Eigenvalues --- 0.02012 0.02061 0.02089 0.02095 0.02110 Eigenvalues --- 0.02115 0.02130 0.02131 0.02139 0.02163 Eigenvalues --- 0.02167 0.02189 0.02197 0.02227 0.02231 Eigenvalues --- 0.02240 0.02333 0.02443 0.02452 0.02713 Eigenvalues --- 0.02928 0.03752 0.04229 0.04807 0.05006 Eigenvalues --- 0.05324 0.05510 0.05618 0.05775 0.05864 Eigenvalues --- 0.06757 0.07167 0.08001 0.09359 0.12858 Eigenvalues --- 0.14874 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16016 0.16053 0.16100 0.16184 0.17070 Eigenvalues --- 0.17457 0.18833 0.19072 0.21868 0.22177 Eigenvalues --- 0.22490 0.23073 0.23223 0.23641 0.24011 Eigenvalues --- 0.24185 0.24611 0.24886 0.24939 0.24998 Eigenvalues --- 0.25002 0.25133 0.25294 0.25501 0.25707 Eigenvalues --- 0.26423 0.26895 0.27414 0.28467 0.30188 Eigenvalues --- 0.30571 0.31939 0.32307 0.33508 0.34420 Eigenvalues --- 0.34520 0.34561 0.34655 0.34837 0.35107 Eigenvalues --- 0.35294 0.35421 0.35436 0.35523 0.35532 Eigenvalues --- 0.35598 0.35634 0.35747 0.35886 0.36018 Eigenvalues --- 0.36159 0.39765 0.40688 0.41125 0.41758 Eigenvalues --- 0.42126 0.42425 0.43320 0.44812 0.45447 Eigenvalues --- 0.45922 0.46139 0.46694 0.46920 0.47044 Eigenvalues --- 0.47458 0.47628 0.48379 0.48944 0.51168 Eigenvalues --- 0.51481 0.53004 0.53744 0.54787 0.59055 Eigenvalues --- 0.61239 0.64524 1.25705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.82310291D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18441 0.13208 -0.13820 -0.11853 -0.07309 RFO-DIIS coefs: -0.02695 0.00230 0.01305 0.00321 0.02174 Iteration 1 RMS(Cart)= 0.00156264 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33773 0.00005 0.00011 0.00004 0.00014 3.33788 R2 3.25786 -0.00003 0.00016 -0.00020 -0.00004 3.25782 R3 2.57285 -0.00000 0.00011 -0.00009 0.00003 2.57288 R4 2.54978 0.00001 -0.00021 0.00015 -0.00006 2.54972 R5 2.67593 -0.00002 -0.00016 0.00008 -0.00008 2.67586 R6 1.84898 -0.00002 0.00001 -0.00003 -0.00002 1.84896 R7 2.57547 -0.00004 -0.00000 -0.00008 -0.00009 2.57539 R8 2.75634 -0.00001 -0.00007 0.00007 0.00001 2.75634 R9 2.54546 0.00001 0.00011 -0.00005 0.00006 2.54552 R10 2.45682 0.00000 -0.00012 0.00010 -0.00002 2.45680 R11 2.61731 0.00003 -0.00004 0.00008 0.00004 2.61735 R12 2.50764 -0.00000 0.00001 -0.00000 0.00001 2.50765 R13 2.50970 0.00003 -0.00014 0.00014 -0.00000 2.50970 R14 2.56817 0.00003 -0.00005 0.00007 0.00003 2.56820 R15 2.20054 0.00005 -0.00003 0.00006 0.00003 2.20057 R16 2.97112 -0.00002 0.00022 -0.00021 0.00002 2.97114 R17 2.93937 -0.00000 0.00002 -0.00000 0.00002 2.93939 R18 2.91502 -0.00003 0.00013 -0.00013 0.00001 2.91503 R19 2.91006 -0.00002 0.00006 -0.00010 -0.00004 2.91003 R20 2.85864 -0.00002 0.00002 -0.00007 -0.00004 2.85860 R21 2.06552 -0.00000 0.00000 -0.00003 -0.00003 2.06550 R22 2.06320 -0.00001 0.00002 -0.00002 -0.00000 2.06320 R23 2.05798 -0.00000 -0.00000 -0.00001 -0.00001 2.05797 R24 2.64306 -0.00005 0.00002 -0.00008 -0.00005 2.64301 R25 2.64658 0.00003 -0.00000 0.00004 0.00004 2.64662 R26 2.06109 0.00001 -0.00004 0.00006 0.00002 2.06111 R27 2.06475 -0.00000 -0.00001 -0.00001 -0.00001 2.06473 R28 2.06591 0.00000 -0.00001 0.00000 -0.00001 2.06591 R29 2.62240 0.00001 -0.00007 0.00005 -0.00002 2.62239 R30 2.63617 -0.00002 -0.00002 -0.00001 -0.00004 2.63613 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04670 R32 2.59822 0.00000 -0.00003 0.00003 -0.00000 2.59822 R33 2.78600 -0.00002 0.00007 -0.00007 0.00000 2.78600 R34 2.62596 -0.00001 0.00008 -0.00006 0.00003 2.62599 R35 2.04658 -0.00000 0.00001 -0.00001 0.00000 2.04658 R36 2.62405 0.00002 0.00000 0.00003 0.00004 2.62409 R37 2.04813 -0.00000 0.00002 -0.00001 0.00001 2.04813 R38 2.04227 -0.00001 0.00002 -0.00004 -0.00002 2.04225 R39 2.04068 -0.00001 0.00001 -0.00002 -0.00002 2.04066 R40 2.65937 0.00002 -0.00004 0.00008 0.00003 2.65940 R41 2.65836 -0.00002 0.00008 -0.00007 0.00001 2.65837 R42 2.04317 -0.00000 0.00000 -0.00001 -0.00001 2.04317 R43 2.62205 0.00003 -0.00005 0.00008 0.00003 2.62208 R44 2.04918 -0.00002 0.00004 -0.00008 -0.00004 2.04914 R45 2.62401 0.00001 -0.00005 0.00004 -0.00001 2.62400 R46 2.04682 0.00001 -0.00003 0.00002 -0.00001 2.04681 R47 2.65839 -0.00002 0.00003 -0.00003 0.00001 2.65840 R48 2.04918 -0.00001 0.00003 -0.00004 -0.00002 2.04917 R49 2.65592 0.00001 -0.00002 0.00003 0.00002 2.65594 R50 2.04946 -0.00001 0.00004 -0.00006 -0.00001 2.04945 R51 2.70509 -0.00001 0.00001 -0.00005 -0.00004 2.70505 A1 1.55806 -0.00001 -0.00002 -0.00003 -0.00005 1.55800 A2 1.87541 -0.00000 0.00005 -0.00008 -0.00003 1.87538 A3 2.10146 -0.00002 0.00013 -0.00005 0.00008 2.10154 A4 1.90670 -0.00001 -0.00003 -0.00004 -0.00006 1.90663 A5 2.27489 0.00003 -0.00009 0.00008 -0.00001 2.27488 A6 1.96252 -0.00002 0.00013 -0.00016 -0.00003 1.96249 A7 1.79287 0.00001 0.00007 -0.00003 0.00005 1.79291 A8 1.79320 -0.00004 0.00019 -0.00027 -0.00008 1.79312 A9 1.87053 0.00001 0.00005 -0.00003 0.00002 1.87055 A10 1.90395 0.00000 0.00001 0.00014 0.00015 1.90410 A11 1.93052 -0.00001 0.00004 -0.00005 -0.00001 1.93051 A12 1.91944 -0.00001 0.00002 -0.00008 -0.00006 1.91938 A13 1.91039 -0.00000 -0.00010 0.00003 -0.00008 1.91031 A14 1.92816 0.00001 -0.00002 -0.00000 -0.00002 1.92814 A15 1.94555 0.00001 -0.00005 0.00008 0.00002 1.94557 A16 1.97970 -0.00000 0.00001 -0.00004 -0.00003 1.97968 A17 1.85183 -0.00001 -0.00002 -0.00006 -0.00008 1.85175 A18 1.91838 -0.00001 0.00001 -0.00004 -0.00003 1.91835 A19 1.89486 -0.00000 0.00013 -0.00010 0.00003 1.89489 A20 1.86897 0.00001 -0.00007 0.00017 0.00010 1.86907 A21 1.95465 -0.00003 0.00003 -0.00006 -0.00003 1.95462 A22 1.88924 0.00001 0.00011 -0.00004 0.00007 1.88931 A23 1.87287 0.00002 -0.00008 0.00011 0.00003 1.87290 A24 1.89737 0.00000 -0.00001 -0.00001 -0.00002 1.89735 A25 1.94215 0.00001 -0.00012 0.00012 -0.00000 1.94215 A26 1.90642 -0.00001 0.00008 -0.00013 -0.00005 1.90637 A27 2.14536 0.00003 0.00005 0.00006 0.00011 2.14547 A28 2.11009 -0.00003 -0.00003 -0.00004 -0.00007 2.11002 A29 2.02773 -0.00001 -0.00001 -0.00002 -0.00004 2.02769 A30 1.92856 0.00002 -0.00019 0.00025 0.00006 1.92861 A31 1.93236 -0.00000 0.00001 -0.00004 -0.00003 1.93233 A32 1.91788 -0.00001 0.00003 -0.00007 -0.00004 1.91784 A33 1.89911 -0.00001 0.00007 -0.00006 0.00001 1.89912 A34 1.89560 -0.00001 0.00008 -0.00008 0.00000 1.89561 A35 1.88946 0.00000 0.00001 -0.00001 0.00000 1.88947 A36 1.97868 0.00001 -0.00006 0.00009 0.00003 1.97871 A37 2.10681 -0.00004 0.00013 -0.00021 -0.00007 2.10674 A38 2.19705 0.00003 -0.00007 0.00012 0.00005 2.19709 A39 2.08127 -0.00000 0.00002 -0.00002 0.00001 2.08127 A40 2.04065 -0.00001 -0.00003 -0.00000 -0.00004 2.04061 A41 2.16127 0.00001 0.00001 0.00002 0.00003 2.16130 A42 2.13339 0.00001 -0.00000 0.00003 0.00002 2.13341 A43 2.05947 0.00001 -0.00017 0.00019 0.00002 2.05949 A44 2.09031 -0.00002 0.00018 -0.00022 -0.00004 2.09026 A45 1.99868 -0.00000 -0.00003 0.00002 -0.00001 1.99867 A46 2.07742 -0.00001 -0.00001 -0.00001 -0.00002 2.07740 A47 2.20709 0.00001 0.00004 -0.00001 0.00003 2.20712 A48 2.04636 0.00000 0.00004 -0.00002 0.00002 2.04638 A49 2.11156 -0.00000 0.00006 -0.00005 0.00001 2.11158 A50 2.12527 0.00000 -0.00010 0.00007 -0.00003 2.12523 A51 2.06722 -0.00000 0.00005 -0.00004 0.00001 2.06723 A52 2.12073 -0.00000 0.00007 -0.00006 0.00001 2.12074 A53 2.09524 0.00000 -0.00012 0.00010 -0.00002 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-3.08875 -0.00000 0.00058 -0.00027 0.00031 -3.08844 D43 1.10776 0.00001 0.00043 -0.00018 0.00025 1.10801 D44 -0.99250 0.00001 0.00041 -0.00008 0.00033 -0.99217 D45 -0.97804 -0.00001 0.00045 -0.00029 0.00016 -0.97788 D46 -3.06472 0.00000 0.00030 -0.00020 0.00010 -3.06462 D47 1.11820 0.00000 0.00028 -0.00010 0.00018 1.11838 D48 -3.10236 -0.00000 0.00074 -0.00042 0.00032 -3.10204 D49 0.04349 -0.00000 0.00060 -0.00017 0.00043 0.04392 D50 1.12365 -0.00001 0.00072 -0.00037 0.00035 1.12399 D51 -2.01368 -0.00000 0.00058 -0.00012 0.00046 -2.01323 D52 -0.99244 -0.00000 0.00078 -0.00029 0.00049 -0.99195 D53 2.15341 0.00000 0.00064 -0.00004 0.00060 2.15401 D54 1.12875 0.00000 0.00032 -0.00049 -0.00017 1.12858 D55 -0.97656 -0.00000 0.00036 -0.00056 -0.00019 -0.97675 D56 -3.06289 0.00000 0.00032 -0.00048 -0.00015 -3.06304 D57 -1.08172 0.00000 0.00034 -0.00046 -0.00012 -1.08185 D58 3.09615 0.00000 0.00038 -0.00053 -0.00015 3.09600 D59 1.00982 0.00000 0.00034 -0.00045 -0.00011 1.00971 D60 -3.12076 -0.00000 0.00035 -0.00059 -0.00024 -3.12100 D61 1.05711 -0.00001 0.00039 -0.00065 -0.00027 1.05685 D62 -1.02922 -0.00000 0.00035 -0.00057 -0.00023 -1.02944 D63 1.96074 -0.00000 -0.00012 0.00016 0.00004 1.96078 D64 -1.22204 -0.00000 -0.00009 0.00004 -0.00005 -1.22209 D65 -2.13133 0.00000 -0.00017 0.00020 0.00002 -2.13131 D66 0.96908 0.00000 -0.00014 0.00007 -0.00007 0.96901 D67 -0.07616 0.00000 -0.00006 0.00015 0.00010 -0.07606 D68 3.02425 0.00000 -0.00002 0.00003 0.00000 3.02425 D69 -0.00158 -0.00000 -0.00001 -0.00000 -0.00002 -0.00160 D70 3.14100 0.00000 -0.00005 0.00010 0.00004 3.14105 D71 3.13594 -0.00001 0.00012 -0.00024 -0.00012 3.13582 D72 -0.00467 -0.00000 0.00008 -0.00014 -0.00006 -0.00473 D73 -3.14136 -0.00000 0.00003 -0.00006 -0.00004 -3.14139 D74 0.00769 -0.00000 0.00001 -0.00004 -0.00003 0.00766 D75 0.00422 0.00000 -0.00010 0.00017 0.00007 0.00429 D76 -3.12991 0.00000 -0.00012 0.00019 0.00007 -3.12985 D77 -3.13879 0.00000 -0.00005 0.00013 0.00007 -3.13872 D78 0.00291 0.00000 -0.00005 0.00012 0.00007 0.00298 D79 0.00183 0.00000 -0.00002 0.00003 0.00001 0.00184 D80 -3.13965 0.00000 -0.00001 0.00002 0.00001 -3.13964 D81 -0.00106 -0.00000 0.00006 -0.00009 -0.00003 -0.00109 D82 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D83 3.13294 -0.00000 0.00008 -0.00011 -0.00003 3.13292 D84 -0.00731 0.00000 0.00002 -0.00002 -0.00001 -0.00732 D85 0.00043 -0.00001 -0.00001 -0.00019 -0.00020 0.00023 D86 -3.13657 -0.00001 -0.00032 -0.00011 -0.00043 -3.13700 D87 3.13889 -0.00000 0.00009 -0.00006 0.00003 3.13893 D88 0.00189 -0.00000 -0.00022 0.00003 -0.00019 0.00170 D89 -3.06377 -0.00001 -0.00176 -0.00073 -0.00249 -3.06626 D90 0.07838 -0.00002 -0.00171 -0.00085 -0.00256 0.07583 D91 0.08108 -0.00002 -0.00186 -0.00087 -0.00274 0.07834 D92 -3.05995 -0.00002 -0.00182 -0.00099 -0.00281 -3.06276 D93 -3.14134 -0.00000 0.00002 -0.00004 -0.00002 -3.14136 D94 0.00169 0.00000 -0.00003 0.00006 0.00003 0.00172 D95 0.00014 -0.00000 0.00001 -0.00003 -0.00002 0.00013 D96 -3.14002 0.00000 -0.00004 0.00007 0.00003 -3.13998 D97 3.14099 0.00000 -0.00004 0.00007 0.00003 3.14102 D98 -0.00205 -0.00000 0.00001 -0.00004 -0.00003 -0.00207 D99 -0.00192 -0.00000 0.00002 -0.00002 0.00001 -0.00191 D100 3.13823 -0.00000 0.00007 -0.00012 -0.00005 3.13818 D101 -3.13758 -0.00000 -0.00009 -0.00009 -0.00018 -3.13776 D102 0.00977 -0.00000 -0.00021 -0.00017 -0.00038 0.00939 D103 0.00345 -0.00000 -0.00014 0.00002 -0.00011 0.00334 D104 -3.13239 -0.00000 -0.00025 -0.00006 -0.00031 -3.13269 D105 3.13846 0.00000 0.00006 0.00008 0.00014 3.13860 D106 -0.00126 0.00000 0.00003 0.00010 0.00013 -0.00113 D107 -0.00259 0.00000 0.00010 -0.00003 0.00007 -0.00251 D108 3.14088 0.00000 0.00008 -0.00002 0.00006 3.14094 D109 -0.00200 -0.00000 0.00008 -0.00003 0.00005 -0.00194 D110 -3.14077 0.00000 -0.00000 -0.00001 -0.00001 -3.14078 D111 3.13394 0.00000 0.00020 0.00005 0.00025 3.13418 D112 -0.00483 0.00000 0.00011 0.00007 0.00019 -0.00465 D113 0.00028 0.00000 -0.00002 0.00004 0.00002 0.00030 D114 -3.14019 -0.00000 -0.00002 -0.00001 -0.00004 -3.14022 D115 3.13997 0.00000 0.00000 0.00003 0.00003 3.14000 D116 -0.00049 -0.00000 -0.00000 -0.00003 -0.00003 -0.00052 D117 -0.00038 0.00000 0.00000 0.00004 0.00005 -0.00034 D118 -3.14106 0.00000 -0.00005 0.00009 0.00004 -3.14103 D119 3.13840 0.00000 0.00009 0.00002 0.00011 3.13850 D120 -0.00229 0.00000 0.00003 0.00006 0.00010 -0.00219 D121 0.00124 -0.00000 -0.00003 -0.00005 -0.00008 0.00115 D122 -3.14127 -0.00000 0.00002 -0.00009 -0.00008 -3.14134 D123 -3.14148 -0.00000 -0.00003 0.00001 -0.00002 -3.14151 D124 -0.00080 -0.00000 0.00002 -0.00004 -0.00002 -0.00082 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009685 0.000006 NO RMS Displacement 0.001563 0.000004 NO Predicted change in Energy=-1.981866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764292 -1.772696 2.576506 2 9 0 -3.578523 -1.134221 1.744868 3 9 0 -7.048620 -1.132331 -1.420568 4 8 0 -0.881678 0.270898 -1.280623 5 7 0 -2.123078 2.065813 0.706871 6 7 0 1.551583 -1.021028 0.242580 7 7 0 -1.801746 2.768993 -0.415449 8 7 0 -3.446975 3.820835 0.727033 9 7 0 8.666748 1.000569 -1.656024 10 6 0 -1.573454 -0.218176 -0.146023 11 6 0 -0.893086 -1.575230 0.263248 12 6 0 -1.443556 0.811830 1.012281 13 6 0 -3.058142 -0.468519 -0.481492 14 6 0 -0.817206 -2.549271 -0.927064 15 6 0 0.479827 -1.399631 0.873619 16 6 0 -3.987689 -0.909652 0.465862 17 6 0 -3.546642 -0.264921 -1.778182 18 6 0 2.666155 -0.990982 1.064261 19 6 0 -5.326996 -1.140181 0.185073 20 6 0 -4.883435 -0.482331 -2.112379 21 6 0 -3.104212 2.709509 1.368323 22 6 0 2.426518 -1.367475 2.364734 23 6 0 -5.751299 -0.916509 -1.119138 24 6 0 3.961150 -0.571482 0.498104 25 6 0 -2.626821 3.806627 -0.356532 26 6 0 5.146145 -0.605290 1.256474 27 6 0 4.027101 -0.123129 -0.833651 28 6 0 6.355797 -0.202464 0.708975 29 6 0 5.232025 0.281559 -1.392658 30 6 0 6.407823 0.245472 -0.623552 31 6 0 7.653414 0.661455 -1.193207 32 1 0 -1.532815 -2.015036 1.032662 33 1 0 -0.385223 1.026732 1.172803 34 1 0 -1.875037 0.425768 1.934651 35 1 0 -0.167866 -2.149567 -1.706941 36 1 0 -1.810077 -2.721582 -1.349332 37 1 0 -0.414278 -3.510144 -0.596122 38 1 0 -1.073389 1.227756 -1.351253 39 1 0 -2.849454 0.066072 -2.538051 40 1 0 -6.007713 -1.480240 0.955711 41 1 0 -5.248851 -0.321235 -3.119950 42 1 0 -3.524691 2.343132 2.294014 43 1 0 3.115892 -1.425246 3.193921 44 1 0 -2.629153 4.573501 -1.118689 45 1 0 5.130006 -0.953570 2.283250 46 1 0 3.118319 -0.095545 -1.422312 47 1 0 7.261510 -0.234349 1.304400 48 1 0 5.269000 0.626324 -2.420255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467584 0.000000 3 F 8.799333 4.696974 0.000000 4 O 4.665077 4.289630 6.326121 0.000000 5 N 5.154279 3.665511 6.246206 2.951767 0.000000 6 N 2.575275 5.346743 8.760247 3.148012 4.821544 7 N 6.013591 4.801977 6.615156 2.799201 1.362835 8 N 7.241748 5.060224 6.489830 4.818037 2.198457 9 N 9.383716 12.886817 15.861195 9.583621 11.096773 10 C 3.910723 2.904291 5.695401 1.416003 2.499224 11 C 2.852553 3.098589 6.397030 2.406628 3.868705 12 C 3.741814 2.980248 6.412118 2.421925 1.458594 13 C 5.065889 2.381310 4.152882 2.433586 2.951167 14 C 3.921633 4.094686 6.409507 2.842976 5.066956 15 C 1.766330 4.159293 7.874786 3.047150 4.337306 16 C 5.270767 1.361508 3.602430 3.753827 3.519694 17 C 6.310376 3.628854 3.625484 2.763458 3.692471 18 C 2.552458 6.283291 10.028520 4.435983 5.692845 19 C 6.574406 2.343108 2.354174 4.888790 4.562429 20 C 7.453019 4.123847 2.364134 4.156107 4.696890 21 C 6.042780 3.891146 6.172196 4.231240 1.347029 22 C 1.723962 6.041453 10.205981 5.188165 5.935891 23 C 7.539481 3.601512 1.349252 5.014900 5.039101 24 C 3.997820 7.662751 11.189767 5.227472 6.634511 25 C 7.157597 5.452852 6.714000 4.049796 2.101194 26 C 4.722918 8.754320 12.496264 6.598426 7.763920 27 C 4.999616 8.094231 11.137080 4.944811 6.707412 28 C 6.100675 10.031548 13.604338 7.520879 8.777039 29 C 6.319404 9.459083 12.361801 6.114740 7.854243 30 C 6.794322 10.355678 13.550256 7.319099 8.823828 31 C 8.221668 11.747899 14.812804 8.544471 10.057948 32 H 2.778288 2.338374 6.100951 3.316740 4.136167 33 H 3.335950 3.897966 7.469136 2.614776 2.077721 34 H 3.494464 2.317638 6.360121 3.368789 2.063665 35 H 4.399871 4.957670 6.961433 2.559282 5.236293 36 H 4.789568 3.901434 5.474771 3.133940 5.219683 37 H 3.804381 4.597574 7.095646 3.870825 5.975708 38 H 5.273241 4.630400 6.424812 0.978427 2.457654 39 H 6.526784 4.507287 4.507542 2.344188 3.880220 40 H 6.969401 2.577492 2.617486 5.860367 5.265624 41 H 8.409175 5.207437 2.604792 4.775556 5.487532 42 H 5.951069 3.520858 6.188299 4.904865 2.135520 43 H 2.456002 6.855628 11.166764 6.235304 6.769026 44 H 8.089756 6.455955 7.223527 4.646750 3.142815 45 H 4.451564 8.727025 12.730638 7.095130 8.013044 46 H 4.934048 7.480479 10.219666 4.019246 6.056165 47 H 6.796956 10.886234 14.594918 8.558571 9.680820 48 H 7.142500 9.936117 12.482628 6.265456 8.154377 6 7 8 9 10 6 N 0.000000 7 N 5.103143 0.000000 8 N 6.975952 2.262392 0.000000 9 N 7.636565 10.689046 12.663931 0.000000 10 C 3.249836 3.007970 4.537171 10.422436 0.000000 11 C 2.506786 4.489829 5.987901 10.085077 1.572259 12 C 3.594811 2.448918 3.626177 10.458190 1.555459 13 C 4.698841 3.473380 4.473285 11.874797 1.542566 14 C 3.052008 5.432770 7.087310 10.152741 2.572146 15 C 1.300082 4.923890 6.534105 8.898637 2.579044 16 C 5.544889 4.368922 4.768447 12.972515 2.584778 17 C 5.535979 3.755840 4.793688 12.279385 2.561171 18 C 1.385040 6.024043 7.787019 6.882830 4.476193 19 C 6.879851 5.298081 5.332906 14.275761 3.879278 20 C 6.873534 4.790353 5.351908 13.638721 3.859055 21 C 6.071295 2.209480 1.328075 12.272842 3.634254 22 C 2.321439 6.535900 8.006156 7.791957 4.860511 23 C 7.429487 5.447667 5.582176 14.554845 4.346149 24 C 2.464427 6.723415 8.615403 5.408721 5.583150 25 C 6.412818 1.326991 1.359032 11.709284 4.165685 26 C 3.757885 7.902803 9.680527 4.843147 6.875308 27 C 2.844764 6.520331 8.593742 4.844102 5.643410 28 C 4.895717 8.754392 10.596301 3.518665 7.975230 29 C 4.232776 7.524374 9.609611 3.519042 6.936742 30 C 5.092865 8.591186 10.569974 2.595942 8.008981 31 C 6.490345 9.718368 11.699899 1.164493 9.327670 32 H 3.335535 5.005625 6.149375 10.970597 2.149339 33 H 2.968139 2.750373 4.168939 9.483729 2.168177 34 H 4.086324 3.319495 3.931388 11.151348 2.198823 35 H 2.833855 5.341324 7.233428 9.379571 2.853491 36 H 4.089844 5.569435 7.056482 11.122605 2.787648 37 H 3.280812 6.433138 8.043087 10.194850 3.518996 38 H 3.806285 1.944644 4.083778 9.747552 1.947656 39 H 5.318159 3.592897 5.011592 11.587673 2.725944 40 H 7.606732 6.134021 5.891610 15.110108 4.740177 41 H 7.618544 5.361563 5.933193 14.054684 4.728996 42 H 6.426080 3.238995 2.155244 12.885514 4.039976 43 H 3.364650 7.402861 8.756604 7.760061 5.882364 44 H 7.115501 2.106039 2.154537 11.859678 5.002075 45 H 4.119952 8.318030 9.938881 5.643145 7.167883 46 H 2.466383 5.781556 7.941084 5.660490 4.863814 47 H 5.860853 9.701574 11.465144 3.501974 8.953244 48 H 4.860417 7.655437 9.801966 3.502685 7.259786 11 12 13 14 15 11 C 0.000000 12 C 2.561664 0.000000 13 C 2.543013 2.545101 0.000000 14 C 1.539920 3.930696 3.090284 0.000000 15 C 1.512706 2.934142 3.901349 2.499285 0.000000 16 C 3.171847 3.120046 1.398620 3.831521 4.512765 17 C 3.595233 3.656370 1.400531 3.659573 4.952986 18 C 3.694749 4.488047 5.952302 4.304352 2.232346 19 C 4.455888 4.424446 2.458280 4.853925 5.853256 20 C 4.770840 4.824014 2.447790 4.712900 6.206625 21 C 4.946641 2.546709 3.677472 6.176889 5.474952 22 C 3.934359 4.642841 6.244247 4.770149 2.452359 23 C 5.093833 5.107519 2.803637 5.200776 6.559834 24 C 4.962487 5.602569 7.088065 5.364274 3.598118 25 C 5.688088 3.498938 4.298665 6.633072 6.186247 26 C 6.196741 6.744778 8.387464 6.641420 4.748903 27 C 5.245953 5.848906 7.102392 5.418690 4.138524 28 C 7.391175 7.870877 9.492642 7.722441 5.998945 29 C 6.611103 7.115357 8.373752 6.695042 5.526826 30 C 7.576585 8.039954 9.493917 7.752661 6.331589 31 C 8.953585 9.361712 10.794481 9.062616 7.744688 32 H 1.093014 2.828348 2.647829 2.153608 2.110627 33 H 2.802753 1.091797 3.480943 4.169394 2.593272 34 H 2.786003 1.089030 2.835002 4.261370 3.162792 35 H 2.176568 4.217988 3.561087 1.090694 2.764272 36 H 2.180690 4.265742 2.717923 1.092609 3.454378 37 H 2.170637 4.725022 4.031705 1.093230 2.722835 38 H 3.239731 2.428232 2.751923 3.809396 3.776996 39 H 3.790583 3.890701 2.135128 3.683114 4.987172 40 H 5.162163 5.107672 3.433526 5.623968 6.488560 41 H 5.656078 5.730570 3.432544 5.423317 7.066065 42 H 5.138377 2.884241 3.978251 6.453016 5.662328 43 H 4.968224 5.527444 7.248633 5.806480 3.511879 44 H 6.536863 4.482950 5.100198 7.352126 7.022347 45 H 6.383143 6.924140 8.655914 6.944185 4.879569 46 H 4.595863 5.249884 6.258828 4.664162 3.732772 47 H 8.329430 8.772571 10.475661 8.695053 6.894540 48 H 7.072435 7.541560 8.619674 7.025378 6.155508 16 17 18 19 20 16 C 0.000000 17 C 2.376118 0.000000 18 C 6.681193 6.870626 0.000000 19 C 1.387707 2.791077 8.042742 0.000000 20 C 2.762660 1.394980 8.206465 2.430597 0.000000 21 C 3.833183 4.352410 6.861722 4.600105 5.046659 22 C 6.705026 7.352416 1.374919 8.057268 8.617623 23 C 2.371201 2.391531 8.696339 1.389615 1.388606 24 C 7.956095 7.851267 1.474288 9.310804 9.222215 25 C 4.977105 4.409610 7.283632 5.661730 5.154655 26 C 9.173038 9.213552 2.517152 10.541380 10.580962 27 C 8.157464 7.633729 2.491468 9.464213 9.008985 28 C 10.370484 10.210198 3.789650 11.732069 11.591320 29 C 9.480307 8.804106 3.773527 10.770493 10.169762 30 C 10.516074 10.034194 4.286911 11.843981 11.412221 31 C 11.863228 11.253516 5.718344 13.177124 12.622428 32 H 2.751280 3.875467 4.322157 3.984920 4.844287 33 H 4.150556 4.513452 3.659762 5.485640 5.770927 34 H 2.898963 4.129945 4.836030 4.174835 5.123823 35 H 4.566127 3.869508 4.129595 5.587057 5.018032 36 H 3.364523 3.038873 5.371877 4.150174 3.878403 37 H 4.545288 4.662665 4.311858 5.510154 5.607143 38 H 4.045191 2.920160 4.974103 5.104959 4.245016 39 H 3.357248 1.083064 6.672028 3.874102 2.149191 40 H 2.155462 3.874021 8.688333 1.083004 3.416577 41 H 3.846402 2.168185 8.977945 3.405871 1.083826 42 H 3.759934 4.835825 7.138290 4.453022 5.407932 43 H 7.626861 8.393898 2.219527 8.967541 9.645472 44 H 5.866975 4.968606 7.985552 6.451691 5.624113 45 H 9.297161 9.604878 2.749163 10.667055 10.945895 46 H 7.397522 6.676604 2.681289 8.660157 8.040762 47 H 11.300605 11.239190 4.663416 12.670593 12.618857 48 H 9.817087 8.883812 4.640295 11.053661 10.217428 21 22 23 24 25 21 C 0.000000 22 C 6.942881 0.000000 23 C 5.132499 8.900417 0.000000 24 C 7.838464 2.544210 9.852217 0.000000 25 C 2.099212 7.727409 5.714188 7.956104 0.000000 26 C 8.892063 3.034063 11.157718 1.407296 9.082169 27 C 7.982991 3.786810 9.814686 1.406749 7.742435 28 C 9.919985 4.420184 12.265139 2.432072 9.894218 29 C 9.111027 4.970732 11.051860 2.432650 8.675317 30 C 10.025859 5.232804 12.224568 2.812781 9.714830 31 C 11.246443 6.640478 13.497474 4.244229 10.783106 32 H 4.990319 4.227301 4.861338 5.705546 6.084280 33 H 3.203571 3.880568 6.150118 4.679793 3.884770 34 H 2.654632 4.680178 5.113976 6.092557 4.152698 35 H 6.456779 4.890913 5.748101 4.939772 6.583791 36 H 6.209443 5.794535 4.341026 6.429853 6.653588 37 H 7.055415 4.629019 5.956869 5.383070 7.647738 38 H 3.703502 5.726529 5.151175 5.657204 3.170677 39 H 4.723602 7.343584 3.376312 7.483918 4.335936 40 H 5.114154 8.551860 2.165303 10.020652 6.411191 41 H 5.824901 9.491452 2.147103 9.898336 5.617006 42 H 1.080712 7.013593 5.218491 8.231530 3.158066 43 H 7.688868 1.079873 9.873620 2.951406 8.541484 44 H 3.144102 8.543374 6.315695 8.515689 1.081197 45 H 9.058564 2.736203 11.400896 2.167709 9.476090 46 H 7.373999 4.054395 8.912689 2.150553 7.026341 47 H 10.775833 5.077936 13.254134 3.414110 10.810516 48 H 9.423569 5.911942 11.203581 3.414972 8.758839 26 27 28 29 30 26 C 0.000000 27 C 2.419373 0.000000 28 C 1.387546 2.794426 0.000000 29 C 2.794956 1.388562 2.431872 0.000000 30 C 2.418703 2.418232 1.406762 1.405463 0.000000 31 C 3.727195 3.727600 2.459362 2.459110 1.431449 32 H 6.829787 6.162394 8.100642 7.544508 8.420610 33 H 5.767714 4.981630 6.867853 6.220157 7.069846 34 H 7.128815 6.542172 8.345273 7.848701 8.670794 35 H 6.277366 4.739918 7.223990 5.930259 7.081640 36 H 7.723856 6.410189 8.789999 7.655844 8.767214 37 H 6.541299 5.590540 7.647087 6.847790 7.787584 38 H 6.988770 5.301678 7.841101 6.376147 7.580433 39 H 8.875739 7.087156 9.764831 8.165088 9.454875 40 H 11.192164 10.283046 12.431813 11.616819 12.633989 41 H 11.282274 9.555610 12.220582 10.639345 11.934454 42 H 9.216999 8.537815 10.325525 9.722228 10.562538 43 H 2.923688 4.329797 4.262292 5.331783 5.310480 44 H 9.639323 8.151399 10.338256 8.960690 10.032145 45 H 1.084356 3.408974 2.131916 3.879207 3.394115 46 H 3.398208 1.083128 3.877509 2.147287 3.402226 47 H 2.148177 3.878793 1.084372 3.414540 2.162408 48 H 3.879472 2.149722 3.414688 1.084521 2.161043 31 32 33 34 35 31 C 0.000000 32 H 9.823691 0.000000 33 H 8.387557 3.254068 0.000000 34 H 10.031471 2.624543 1.777953 0.000000 35 H 8.326955 3.063757 4.292906 4.775770 0.000000 36 H 10.051218 2.499995 4.737218 4.549130 1.775371 37 H 9.102000 2.477784 4.869619 4.902044 1.773643 38 H 8.746586 4.050904 2.623898 3.476060 3.514655 39 H 10.605344 4.337573 4.556944 4.591725 3.576411 40 H 13.993966 4.507398 6.159905 4.655127 6.453024 41 H 13.082296 5.824265 6.625678 6.122877 5.581738 42 H 11.829573 4.955018 3.584171 2.554757 6.889140 43 H 6.647580 5.160366 4.728099 5.470044 5.943581 44 H 11.001857 7.017057 4.781813 5.205312 7.183566 45 H 4.589297 6.861769 5.964263 7.148057 6.739397 46 H 4.603544 5.598607 4.502103 6.039419 3.885747 47 H 2.682180 8.976906 7.751140 9.182018 8.242079 48 H 2.681848 8.072429 6.711231 8.369151 6.146048 36 37 38 39 40 36 H 0.000000 37 H 1.771274 0.000000 38 H 4.017460 4.842763 0.000000 39 H 3.203805 4.742414 2.431544 0.000000 40 H 4.947150 6.149407 6.083000 4.957020 0.000000 41 H 4.552133 6.317590 4.791883 2.499144 4.304669 42 H 6.470332 7.231071 4.532209 5.384217 4.751276 43 H 6.825453 5.583308 6.726596 8.406240 9.394295 44 H 7.344543 8.397861 3.697093 4.730755 7.236407 45 H 8.030335 6.750255 7.513315 9.378507 11.228914 46 H 5.584845 4.982100 4.396202 6.073328 9.531885 47 H 9.773552 8.559237 8.869091 10.820641 13.332145 48 H 7.903714 7.262058 6.459906 8.138615 11.958219 41 42 43 44 45 41 H 0.000000 42 H 6.275554 0.000000 43 H 10.538156 7.688163 0.000000 44 H 5.901381 4.174096 9.358906 0.000000 45 H 11.718152 9.261325 2.260189 10.115644 0.000000 46 H 8.540635 7.992985 4.803927 7.411182 4.302823 47 H 13.269949 11.133952 4.708999 11.261083 2.453311 48 H 10.583602 10.124266 6.353250 8.924971 4.963703 46 47 48 46 H 0.000000 47 H 4.961880 0.000000 48 H 2.478389 4.310906 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690117 0.0620918 0.0589269 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2581209160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= -0.000050 0.000015 0.000054 Rot= 1.000000 -0.000055 -0.000002 0.000008 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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1681 1554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3090 377. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -1795.44381341 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022207 -0.000005386 0.000025847 2 9 0.000001954 -0.000009162 -0.000007874 3 9 -0.000024106 -0.000000948 -0.000008404 4 8 -0.000023479 0.000037857 0.000004202 5 7 -0.000010326 0.000025681 0.000012965 6 7 -0.000023979 0.000017907 -0.000007128 7 7 0.000027316 0.000004955 0.000019895 8 7 -0.000030875 0.000021305 0.000016627 9 7 0.000015168 -0.000007661 -0.000021339 10 6 -0.000009267 -0.000013352 -0.000004169 11 6 0.000003334 0.000005294 0.000011637 12 6 -0.000023385 -0.000013103 -0.000019441 13 6 0.000006491 -0.000005540 0.000052372 14 6 -0.000004432 0.000014712 0.000023844 15 6 0.000001473 -0.000001250 -0.000060250 16 6 0.000036175 0.000008826 -0.000022404 17 6 -0.000000138 0.000001149 -0.000005309 18 6 0.000046641 0.000005889 0.000013697 19 6 -0.000037331 -0.000002549 -0.000030713 20 6 0.000009886 0.000008696 -0.000015954 21 6 0.000011229 -0.000031875 0.000011139 22 6 -0.000021353 -0.000013702 -0.000019199 23 6 0.000024334 -0.000007262 0.000044517 24 6 -0.000029243 -0.000007398 -0.000012385 25 6 0.000020721 -0.000033108 -0.000032274 26 6 -0.000017620 0.000004209 0.000003277 27 6 0.000002367 -0.000021869 0.000043711 28 6 0.000026463 0.000006796 -0.000022397 29 6 0.000006900 0.000010243 -0.000024115 30 6 -0.000001131 -0.000016263 0.000003146 31 6 -0.000012168 0.000029949 0.000033026 32 1 -0.000009945 -0.000004006 -0.000003135 33 1 -0.000001648 0.000002452 -0.000006992 34 1 0.000015208 0.000000255 0.000006745 35 1 0.000001324 -0.000002797 -0.000010339 36 1 -0.000003486 0.000001229 -0.000006786 37 1 0.000005105 -0.000002286 -0.000005467 38 1 0.000008500 -0.000016825 0.000010667 39 1 -0.000009382 0.000004716 -0.000006128 40 1 0.000006634 -0.000000135 0.000001777 41 1 0.000004985 0.000003512 0.000003155 42 1 0.000004330 -0.000002196 0.000007357 43 1 -0.000008059 -0.000010604 0.000000759 44 1 -0.000002352 0.000003663 0.000008333 45 1 0.000005226 0.000006935 -0.000004145 46 1 -0.000004416 0.000005041 -0.000006626 47 1 -0.000006133 -0.000001853 -0.000004797 48 1 0.000000285 -0.000000141 0.000009073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060250 RMS 0.000017302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049366 RMS 0.000010799 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.68D-07 DEPred=-1.98D-07 R= 8.48D-01 Trust test= 8.48D-01 RLast= 6.40D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00242 0.00348 0.00611 0.00682 Eigenvalues --- 0.00859 0.00957 0.01176 0.01463 0.01575 Eigenvalues --- 0.01625 0.01667 0.01738 0.01902 0.02006 Eigenvalues --- 0.02016 0.02081 0.02088 0.02109 0.02114 Eigenvalues --- 0.02128 0.02130 0.02138 0.02162 0.02166 Eigenvalues --- 0.02189 0.02196 0.02227 0.02231 0.02240 Eigenvalues --- 0.02319 0.02439 0.02446 0.02472 0.02903 Eigenvalues --- 0.03594 0.03780 0.04757 0.04939 0.05188 Eigenvalues --- 0.05509 0.05525 0.05622 0.05792 0.05871 Eigenvalues --- 0.06755 0.07455 0.08153 0.09376 0.12870 Eigenvalues --- 0.14856 0.15915 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16015 0.16029 0.16099 0.16163 0.17077 Eigenvalues --- 0.17586 0.19013 0.19103 0.21836 0.22095 Eigenvalues --- 0.22439 0.22924 0.23199 0.23562 0.23949 Eigenvalues --- 0.24245 0.24627 0.24776 0.24972 0.24980 Eigenvalues --- 0.25001 0.25045 0.25190 0.25590 0.25660 Eigenvalues --- 0.26465 0.26981 0.27448 0.28492 0.30059 Eigenvalues --- 0.30824 0.31874 0.32707 0.33506 0.34421 Eigenvalues --- 0.34520 0.34641 0.34657 0.34813 0.35079 Eigenvalues --- 0.35316 0.35430 0.35440 0.35459 0.35538 Eigenvalues --- 0.35601 0.35634 0.35751 0.35896 0.36044 Eigenvalues --- 0.36166 0.39814 0.40727 0.41132 0.41804 Eigenvalues --- 0.42228 0.42507 0.43345 0.44735 0.45525 Eigenvalues --- 0.45786 0.46141 0.46607 0.46932 0.47070 Eigenvalues --- 0.47331 0.47767 0.48391 0.49602 0.50975 Eigenvalues --- 0.51260 0.52525 0.53763 0.55290 0.60237 Eigenvalues --- 0.61303 0.64706 1.25396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.95250936D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56056 0.15608 -0.39378 -0.33690 -0.23828 RFO-DIIS coefs: 0.13910 0.08336 0.02150 -0.00771 0.01607 Iteration 1 RMS(Cart)= 0.00185417 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33788 0.00002 0.00034 -0.00014 0.00020 3.33808 R2 3.25782 -0.00002 -0.00000 -0.00007 -0.00007 3.25774 R3 2.57288 -0.00001 0.00010 -0.00007 0.00003 2.57291 R4 2.54972 0.00003 -0.00019 0.00015 -0.00005 2.54967 R5 2.67586 -0.00001 -0.00021 0.00011 -0.00010 2.67576 R6 1.84896 -0.00002 -0.00003 -0.00000 -0.00003 1.84892 R7 2.57539 -0.00001 -0.00021 0.00012 -0.00009 2.57530 R8 2.75634 -0.00002 -0.00009 0.00006 -0.00003 2.75632 R9 2.54552 -0.00001 0.00020 -0.00015 0.00005 2.54556 R10 2.45680 -0.00000 -0.00008 0.00006 -0.00003 2.45677 R11 2.61735 0.00003 0.00006 0.00003 0.00008 2.61743 R12 2.50765 -0.00002 0.00003 -0.00004 -0.00001 2.50764 R13 2.50970 0.00002 -0.00013 0.00014 0.00002 2.50971 R14 2.56820 0.00004 0.00004 0.00003 0.00007 2.56827 R15 2.20057 0.00002 0.00004 -0.00001 0.00004 2.20061 R16 2.97114 -0.00001 0.00006 -0.00003 0.00003 2.97117 R17 2.93939 -0.00002 0.00010 -0.00010 -0.00000 2.93939 R18 2.91503 -0.00002 0.00019 -0.00018 0.00001 2.91503 R19 2.91003 -0.00001 -0.00001 -0.00004 -0.00005 2.90998 R20 2.85860 -0.00001 -0.00009 0.00004 -0.00006 2.85854 R21 2.06550 0.00001 -0.00007 0.00004 -0.00003 2.06547 R22 2.06320 -0.00000 0.00000 -0.00001 -0.00001 2.06319 R23 2.05797 -0.00000 -0.00006 0.00004 -0.00002 2.05795 R24 2.64301 -0.00003 -0.00006 -0.00002 -0.00008 2.64293 R25 2.64662 0.00001 0.00012 -0.00005 0.00007 2.64669 R26 2.06111 0.00000 0.00004 -0.00001 0.00003 2.06114 R27 2.06473 0.00000 -0.00004 0.00003 -0.00001 2.06472 R28 2.06591 0.00000 -0.00003 0.00003 -0.00000 2.06590 R29 2.62239 0.00002 -0.00007 0.00008 0.00001 2.62239 R30 2.63613 -0.00001 -0.00008 0.00004 -0.00005 2.63608 R31 2.04670 -0.00000 -0.00001 0.00001 -0.00000 2.04669 R32 2.59822 -0.00000 -0.00002 0.00001 -0.00001 2.59821 R33 2.78600 -0.00002 0.00005 -0.00006 -0.00002 2.78598 R34 2.62599 -0.00003 0.00009 -0.00009 -0.00000 2.62599 R35 2.04658 -0.00000 0.00001 -0.00001 -0.00000 2.04658 R36 2.62409 0.00001 0.00007 -0.00002 0.00005 2.62414 R37 2.04813 -0.00000 0.00003 -0.00003 0.00000 2.04814 R38 2.04225 0.00000 -0.00005 0.00003 -0.00002 2.04223 R39 2.04066 -0.00000 -0.00002 -0.00000 -0.00002 2.04065 R40 2.65940 0.00000 0.00005 -0.00002 0.00004 2.65944 R41 2.65837 -0.00003 0.00011 -0.00011 -0.00001 2.65836 R42 2.04317 0.00000 -0.00004 0.00003 -0.00001 2.04316 R43 2.62208 0.00002 0.00001 0.00004 0.00005 2.62213 R44 2.04914 -0.00000 -0.00007 0.00002 -0.00005 2.04909 R45 2.62400 0.00002 -0.00007 0.00007 0.00000 2.62400 R46 2.04681 0.00001 -0.00004 0.00004 -0.00000 2.04681 R47 2.65840 -0.00002 0.00006 -0.00007 -0.00001 2.65839 R48 2.04917 -0.00001 -0.00001 -0.00001 -0.00003 2.04914 R49 2.65594 0.00000 0.00005 -0.00003 0.00002 2.65596 R50 2.04945 -0.00001 0.00000 -0.00003 -0.00003 2.04942 R51 2.70505 0.00000 -0.00010 0.00006 -0.00004 2.70501 A1 1.55800 0.00000 -0.00014 0.00009 -0.00005 1.55795 A2 1.87538 -0.00001 -0.00009 0.00008 -0.00001 1.87536 A3 2.10154 -0.00005 0.00003 -0.00005 -0.00002 2.10153 A4 1.90663 0.00002 -0.00003 0.00002 -0.00001 1.90662 A5 2.27488 0.00003 0.00001 0.00002 0.00004 2.27492 A6 1.96249 -0.00001 -0.00003 0.00001 -0.00002 1.96247 A7 1.79291 -0.00000 -0.00013 0.00016 0.00003 1.79294 A8 1.79312 -0.00001 -0.00029 0.00023 -0.00006 1.79306 A9 1.87055 0.00002 -0.00004 0.00010 0.00006 1.87061 A10 1.90410 -0.00002 0.00022 -0.00018 0.00004 1.90414 A11 1.93051 -0.00000 0.00007 -0.00009 -0.00002 1.93050 A12 1.91938 0.00000 -0.00026 0.00022 -0.00004 1.91934 A13 1.91031 -0.00001 -0.00014 0.00011 -0.00003 1.91028 A14 1.92814 0.00002 0.00015 -0.00015 -0.00001 1.92814 A15 1.94557 0.00001 0.00002 0.00003 0.00005 1.94562 A16 1.97968 -0.00000 -0.00017 0.00015 -0.00002 1.97966 A17 1.85175 -0.00000 -0.00017 0.00008 -0.00009 1.85165 A18 1.91835 -0.00000 -0.00004 0.00000 -0.00003 1.91831 A19 1.89489 -0.00000 0.00019 -0.00020 -0.00001 1.89487 A20 1.86907 0.00001 0.00019 -0.00008 0.00011 1.86918 A21 1.95462 -0.00004 -0.00003 -0.00008 -0.00012 1.95450 A22 1.88931 0.00000 0.00012 -0.00011 0.00001 1.88932 A23 1.87290 0.00002 0.00005 0.00006 0.00012 1.87302 A24 1.89735 0.00001 -0.00007 0.00004 -0.00003 1.89731 A25 1.94215 0.00002 0.00001 0.00006 0.00007 1.94222 A26 1.90637 -0.00001 -0.00008 0.00003 -0.00005 1.90633 A27 2.14547 0.00002 0.00026 -0.00009 0.00016 2.14563 A28 2.11002 -0.00001 -0.00015 0.00005 -0.00010 2.10992 A29 2.02769 -0.00001 -0.00011 0.00004 -0.00006 2.02763 A30 1.92861 0.00001 0.00007 0.00002 0.00009 1.92871 A31 1.93233 -0.00000 -0.00006 0.00004 -0.00002 1.93231 A32 1.91784 0.00000 -0.00008 0.00004 -0.00004 1.91780 A33 1.89912 -0.00001 0.00004 -0.00005 -0.00001 1.89910 A34 1.89561 -0.00001 0.00004 -0.00006 -0.00002 1.89558 A35 1.88947 0.00000 -0.00000 0.00000 -0.00000 1.88946 A36 1.97871 -0.00000 0.00006 -0.00005 0.00001 1.97872 A37 2.10674 -0.00003 -0.00007 -0.00005 -0.00012 2.10662 A38 2.19709 0.00003 0.00001 0.00010 0.00012 2.19721 A39 2.08127 -0.00001 0.00004 -0.00004 0.00001 2.08128 A40 2.04061 -0.00000 -0.00013 0.00007 -0.00006 2.04055 A41 2.16130 0.00001 0.00009 -0.00003 0.00005 2.16135 A42 2.13341 0.00000 0.00006 -0.00002 0.00004 2.13345 A43 2.05949 0.00001 -0.00006 0.00011 0.00005 2.05954 A44 2.09026 -0.00001 0.00000 -0.00009 -0.00009 2.09017 A45 1.99867 -0.00001 -0.00002 -0.00000 -0.00003 1.99864 A46 2.07740 -0.00001 0.00002 -0.00003 -0.00002 2.07738 A47 2.20712 0.00001 0.00001 0.00004 0.00004 2.20716 A48 2.04638 -0.00000 0.00004 -0.00002 0.00002 2.04640 A49 2.11158 -0.00001 0.00005 -0.00005 -0.00001 2.11157 A50 2.12523 0.00001 -0.00009 0.00008 -0.00001 2.12522 A51 2.06723 -0.00000 0.00004 -0.00003 0.00001 2.06724 A52 2.12074 -0.00000 0.00005 -0.00005 -0.00000 2.12074 A53 2.09522 0.00000 -0.00009 0.00008 -0.00001 2.09520 A54 1.92916 -0.00001 0.00018 -0.00015 0.00003 1.92919 A55 2.14361 0.00000 -0.00016 0.00009 -0.00008 2.14353 A56 2.21040 0.00001 -0.00001 0.00006 0.00005 2.21045 A57 1.92688 0.00001 0.00013 -0.00004 0.00009 1.92697 A58 2.10438 -0.00002 -0.00014 -0.00001 -0.00016 2.10423 A59 2.25192 0.00000 0.00001 0.00006 0.00007 2.25198 A60 2.06862 0.00001 0.00008 -0.00003 0.00005 2.06867 A61 2.08421 -0.00000 0.00004 -0.00003 0.00001 2.08422 A62 2.13036 -0.00000 -0.00012 0.00006 -0.00006 2.13030 A63 2.12452 0.00002 -0.00001 0.00009 0.00008 2.12460 A64 2.08911 -0.00001 -0.00003 -0.00001 -0.00004 2.08907 A65 2.06956 -0.00001 0.00004 -0.00008 -0.00004 2.06952 A66 2.00292 0.00000 0.00027 -0.00026 0.00001 2.00293 A67 2.12312 0.00000 -0.00016 0.00016 -0.00001 2.12311 A68 2.15714 -0.00000 -0.00011 0.00010 -0.00001 2.15714 A69 2.11119 0.00000 -0.00002 0.00003 0.00001 2.11120 A70 2.10070 0.00000 0.00009 -0.00001 0.00008 2.10078 A71 2.07128 -0.00001 -0.00007 -0.00002 -0.00009 2.07119 A72 2.11144 0.00001 0.00000 0.00005 0.00005 2.11149 A73 2.07521 -0.00000 -0.00004 0.00001 -0.00003 2.07518 A74 2.09654 -0.00001 0.00004 -0.00007 -0.00002 2.09651 A75 2.09260 0.00000 -0.00007 0.00005 -0.00002 2.09257 A76 2.09781 -0.00000 0.00002 -0.00002 0.00000 2.09781 A77 2.09277 0.00000 0.00005 -0.00003 0.00002 2.09279 A78 2.09228 -0.00000 -0.00007 0.00002 -0.00004 2.09224 A79 2.09865 0.00000 0.00003 -0.00000 0.00002 2.09868 A80 2.09225 -0.00000 0.00004 -0.00002 0.00002 2.09227 A81 2.08930 -0.00000 0.00012 -0.00008 0.00003 2.08934 A82 2.09632 -0.00000 -0.00009 0.00006 -0.00003 2.09629 A83 2.09756 0.00001 -0.00002 0.00002 -0.00000 2.09756 A84 3.14125 0.00002 -0.00010 0.00027 0.00017 3.14142 A85 3.14069 0.00003 0.00013 0.00052 0.00065 3.14134 D1 0.00673 -0.00000 0.00011 -0.00016 -0.00005 0.00668 D2 3.11190 0.00000 0.00012 -0.00014 -0.00002 3.11188 D3 -0.00367 0.00000 -0.00010 0.00021 0.00012 -0.00356 D4 3.13399 0.00000 0.00034 0.00005 0.00039 3.13438 D5 -2.80114 0.00000 -0.00020 0.00022 0.00002 -2.80113 D6 -0.72360 0.00000 -0.00042 0.00044 0.00002 -0.72357 D7 1.40071 0.00001 -0.00005 0.00007 0.00003 1.40074 D8 3.12405 -0.00001 0.00106 -0.00072 0.00035 3.12440 D9 -0.00220 -0.00001 -0.00002 -0.00024 -0.00026 -0.00246 D10 -0.98601 0.00000 -0.00017 0.00028 0.00011 -0.98591 D11 1.10543 -0.00001 -0.00020 0.00020 -0.00000 1.10543 D12 -3.12223 -0.00000 -0.00020 0.00021 0.00001 -3.12222 D13 2.13658 0.00000 0.00117 -0.00031 0.00086 2.13743 D14 -2.05517 -0.00001 0.00114 -0.00039 0.00075 -2.05442 D15 0.00036 -0.00001 0.00115 -0.00038 0.00077 0.00112 D16 -0.00250 0.00001 0.00018 -0.00002 0.00016 -0.00234 D17 -3.13828 0.00000 -0.00007 0.00007 -0.00000 -3.13828 D18 -3.12674 0.00001 -0.00105 0.00052 -0.00053 -3.12727 D19 0.02067 0.00001 -0.00130 0.00061 -0.00069 0.01998 D20 -0.00781 0.00000 -0.00009 0.00006 -0.00003 -0.00784 D21 -3.11074 -0.00000 -0.00010 0.00004 -0.00006 -3.11080 D22 0.00498 -0.00000 0.00001 0.00012 0.00012 0.00510 D23 -3.13395 -0.00000 -0.00002 -0.00003 -0.00006 -3.13401 D24 0.00631 0.00001 -0.00014 0.00043 0.00028 0.00659 D25 -3.13943 0.00000 0.00012 -0.00005 0.00006 -3.13937 D26 0.00591 -0.00000 -0.00025 0.00026 0.00001 0.00592 D27 3.14141 0.00000 0.00001 0.00017 0.00018 3.14159 D28 -0.00779 -0.00000 0.00025 -0.00044 -0.00019 -0.00798 D29 3.13804 0.00000 -0.00002 0.00005 0.00003 3.13808 D30 -0.92786 -0.00001 0.00013 -0.00018 -0.00005 -0.92791 D31 1.24862 -0.00001 -0.00004 -0.00004 -0.00007 1.24854 D32 -2.98759 -0.00000 -0.00000 -0.00000 -0.00001 -2.98760 D33 -2.99553 0.00001 0.00003 -0.00014 -0.00011 -2.99564 D34 -0.81905 0.00001 -0.00013 0.00000 -0.00013 -0.81918 D35 1.22793 0.00001 -0.00010 0.00003 -0.00006 1.22787 D36 1.16642 -0.00001 0.00011 -0.00016 -0.00005 1.16636 D37 -2.94029 -0.00001 -0.00006 -0.00002 -0.00008 -2.94036 D38 -0.89331 -0.00000 -0.00003 0.00002 -0.00001 -0.89332 D39 1.14786 -0.00002 0.00042 -0.00036 0.00005 1.14792 D40 -0.93887 -0.00000 0.00033 -0.00020 0.00014 -0.93873 D41 -3.03906 -0.00001 0.00047 -0.00030 0.00017 -3.03888 D42 -3.08844 -0.00001 0.00035 -0.00022 0.00013 -3.08831 D43 1.10801 0.00001 0.00026 -0.00005 0.00021 1.10822 D44 -0.99217 0.00000 0.00040 -0.00015 0.00025 -0.99193 D45 -0.97788 -0.00001 0.00010 -0.00004 0.00006 -0.97783 D46 -3.06462 0.00001 0.00001 0.00013 0.00014 -3.06448 D47 1.11838 -0.00000 0.00015 0.00003 0.00017 1.11856 D48 -3.10204 0.00000 0.00007 0.00004 0.00011 -3.10194 D49 0.04392 0.00001 0.00027 -0.00005 0.00021 0.04413 D50 1.12399 -0.00001 0.00016 -0.00010 0.00006 1.12405 D51 -2.01323 -0.00001 0.00036 -0.00019 0.00017 -2.01306 D52 -0.99195 -0.00002 0.00048 -0.00035 0.00013 -0.99182 D53 2.15401 -0.00001 0.00068 -0.00044 0.00024 2.15425 D54 1.12858 0.00000 -0.00006 -0.00017 -0.00024 1.12835 D55 -0.97675 0.00000 -0.00011 -0.00016 -0.00027 -0.97703 D56 -3.06304 0.00000 -0.00002 -0.00021 -0.00023 -3.06327 D57 -1.08185 0.00000 0.00017 -0.00039 -0.00022 -1.08207 D58 3.09600 -0.00000 0.00012 -0.00037 -0.00026 3.09574 D59 1.00971 -0.00000 0.00021 -0.00043 -0.00021 1.00950 D60 -3.12100 -0.00000 -0.00015 -0.00018 -0.00033 -3.12133 D61 1.05685 -0.00000 -0.00020 -0.00016 -0.00036 1.05648 D62 -1.02944 -0.00000 -0.00010 -0.00022 -0.00032 -1.02976 D63 1.96078 -0.00000 0.00017 0.00004 0.00021 1.96099 D64 -1.22209 0.00000 0.00018 0.00006 0.00024 -1.22185 D65 -2.13131 0.00000 0.00004 0.00019 0.00023 -2.13107 D66 0.96901 0.00001 0.00006 0.00021 0.00027 0.96928 D67 -0.07606 -0.00000 0.00035 -0.00009 0.00026 -0.07580 D68 3.02425 0.00000 0.00037 -0.00007 0.00030 3.02455 D69 -0.00160 -0.00000 -0.00006 0.00006 -0.00000 -0.00160 D70 3.14105 0.00000 0.00011 -0.00006 0.00004 3.14109 D71 3.13582 -0.00001 -0.00025 0.00014 -0.00011 3.13571 D72 -0.00473 -0.00000 -0.00009 0.00003 -0.00006 -0.00478 D73 -3.14139 -0.00000 -0.00005 0.00000 -0.00005 -3.14144 D74 0.00766 -0.00000 -0.00013 0.00008 -0.00005 0.00761 D75 0.00429 0.00000 0.00014 -0.00009 0.00005 0.00434 D76 -3.12985 0.00000 0.00005 -0.00000 0.00005 -3.12980 D77 -3.13872 0.00000 0.00014 -0.00007 0.00007 -3.13865 D78 0.00298 0.00000 0.00014 -0.00006 0.00008 0.00306 D79 0.00184 0.00000 -0.00002 0.00004 0.00002 0.00187 D80 -3.13964 0.00000 -0.00002 0.00005 0.00003 -3.13961 D81 -0.00109 -0.00000 -0.00008 0.00007 -0.00002 -0.00110 D82 -3.14132 -0.00000 -0.00003 0.00003 0.00000 -3.14132 D83 3.13292 0.00000 0.00000 -0.00001 -0.00001 3.13290 D84 -0.00732 0.00000 0.00006 -0.00005 0.00001 -0.00731 D85 0.00023 -0.00000 0.00007 -0.00023 -0.00016 0.00007 D86 -3.13700 -0.00000 -0.00042 -0.00005 -0.00046 -3.13747 D87 3.13893 -0.00000 0.00011 -0.00007 0.00004 3.13897 D88 0.00170 -0.00000 -0.00038 0.00011 -0.00026 0.00143 D89 -3.06626 -0.00002 -0.00293 -0.00037 -0.00330 -3.06956 D90 0.07583 -0.00001 -0.00306 -0.00028 -0.00334 0.07249 D91 0.07834 -0.00002 -0.00297 -0.00054 -0.00351 0.07483 D92 -3.06276 -0.00001 -0.00310 -0.00045 -0.00354 -3.06630 D93 -3.14136 0.00000 -0.00011 0.00010 -0.00000 -3.14136 D94 0.00172 0.00000 0.00008 -0.00006 0.00002 0.00173 D95 0.00013 0.00000 -0.00010 0.00009 -0.00001 0.00012 D96 -3.13998 0.00000 0.00009 -0.00007 0.00001 -3.13997 D97 3.14102 -0.00000 0.00016 -0.00016 -0.00000 3.14101 D98 -0.00207 -0.00000 -0.00003 0.00001 -0.00002 -0.00209 D99 -0.00191 -0.00000 0.00010 -0.00012 -0.00002 -0.00193 D100 3.13818 -0.00000 -0.00009 0.00005 -0.00004 3.13815 D101 -3.13776 -0.00000 -0.00024 0.00003 -0.00021 -3.13797 D102 0.00939 -0.00000 -0.00047 0.00001 -0.00046 0.00892 D103 0.00334 -0.00000 -0.00012 -0.00005 -0.00017 0.00317 D104 -3.13269 -0.00000 -0.00035 -0.00008 -0.00043 -3.13312 D105 3.13860 0.00000 0.00019 -0.00003 0.00016 3.13876 D106 -0.00113 0.00000 0.00017 -0.00003 0.00014 -0.00099 D107 -0.00251 0.00000 0.00007 0.00005 0.00012 -0.00239 D108 3.14094 0.00000 0.00005 0.00005 0.00010 3.14105 D109 -0.00194 0.00000 0.00009 0.00002 0.00011 -0.00184 D110 -3.14078 -0.00000 -0.00001 -0.00000 -0.00002 -3.14079 D111 3.13418 0.00000 0.00032 0.00005 0.00036 3.13454 D112 -0.00465 0.00000 0.00022 0.00002 0.00024 -0.00441 D113 0.00030 -0.00000 0.00001 -0.00002 -0.00001 0.00029 D114 -3.14022 -0.00000 -0.00003 -0.00002 -0.00005 -3.14027 D115 3.14000 -0.00000 0.00003 -0.00002 0.00001 3.14001 D116 -0.00052 -0.00000 -0.00001 -0.00002 -0.00003 -0.00054 D117 -0.00034 -0.00000 -0.00000 0.00001 0.00001 -0.00033 D118 -3.14103 -0.00000 -0.00002 -0.00003 -0.00005 -3.14108 D119 3.13850 0.00000 0.00010 0.00003 0.00013 3.13863 D120 -0.00219 -0.00000 0.00008 -0.00001 0.00007 -0.00212 D121 0.00115 0.00000 -0.00004 -0.00001 -0.00006 0.00110 D122 -3.14134 0.00000 -0.00002 0.00003 0.00001 -3.14134 D123 -3.14151 0.00000 -0.00001 -0.00002 -0.00002 -3.14153 D124 -0.00082 0.00000 0.00001 0.00003 0.00004 -0.00078 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.012285 0.000006 NO RMS Displacement 0.001854 0.000004 NO Predicted change in Energy=-1.708912D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764311 -1.773722 2.575971 2 9 0 -3.578855 -1.134491 1.744625 3 9 0 -7.048585 -1.131861 -1.421190 4 8 0 -0.881773 0.271319 -1.280470 5 7 0 -2.123164 2.065532 0.707528 6 7 0 1.551546 -1.020966 0.242277 7 7 0 -1.802021 2.768903 -0.414671 8 7 0 -3.446460 3.821055 0.728731 9 7 0 8.666729 1.000059 -1.656485 10 6 0 -1.573458 -0.218073 -0.146017 11 6 0 -0.893135 -1.575281 0.262880 12 6 0 -1.443517 0.811554 1.012617 13 6 0 -3.058165 -0.468309 -0.481500 14 6 0 -0.817371 -2.549076 -0.927606 15 6 0 0.479819 -1.399887 0.873146 16 6 0 -3.987836 -0.909587 0.465602 17 6 0 -3.546549 -0.264519 -1.778244 18 6 0 2.666136 -0.991213 1.064022 19 6 0 -5.327125 -1.140033 0.184644 20 6 0 -4.883282 -0.481828 -2.112637 21 6 0 -3.103748 2.709467 1.369611 22 6 0 2.426486 -1.368420 2.364279 23 6 0 -5.751319 -0.916138 -1.119564 24 6 0 3.961119 -0.571480 0.498035 25 6 0 -2.626829 3.806713 -0.355275 26 6 0 5.145511 -0.601806 1.257530 27 6 0 4.027703 -0.126460 -0.834804 28 6 0 6.355184 -0.199011 0.709990 29 6 0 5.232606 0.278216 -1.393868 30 6 0 6.407793 0.245486 -0.623660 31 6 0 7.653364 0.661466 -1.193307 32 1 0 -1.532910 -2.015169 1.032187 33 1 0 -0.385181 1.026495 1.173044 34 1 0 -1.874778 0.425185 1.934949 35 1 0 -0.168256 -2.149217 -1.707611 36 1 0 -1.810316 -2.721455 -1.349662 37 1 0 -0.414248 -3.509943 -0.596884 38 1 0 -1.073470 1.228184 -1.350779 39 1 0 -2.849322 0.066555 -2.538039 40 1 0 -6.007920 -1.480197 0.955164 41 1 0 -5.248561 -0.320577 -3.120235 42 1 0 -3.523939 2.342925 2.295357 43 1 0 3.115852 -1.426939 3.193409 44 1 0 -2.629231 4.573733 -1.117281 45 1 0 5.128937 -0.947069 2.285291 46 1 0 3.119387 -0.101469 -1.424298 47 1 0 7.260395 -0.228182 1.306290 48 1 0 5.270044 0.620344 -2.422315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467980 0.000000 3 F 8.799468 4.696959 0.000000 4 O 4.665183 4.289726 6.326001 0.000000 5 N 5.154461 3.665345 6.246162 2.951676 0.000000 6 N 2.575366 5.347051 8.760233 3.147983 4.821454 7 N 6.013772 4.801685 6.614792 2.798998 1.362789 8 N 7.241852 5.060337 6.490674 4.818209 2.198505 9 N 9.383803 12.887132 15.861007 9.583649 11.097097 10 C 3.910809 2.904474 5.695445 1.415951 2.499113 11 C 2.852524 3.098863 6.397053 2.406655 3.868617 12 C 3.741957 2.980368 6.412259 2.421913 1.458581 13 C 5.065921 2.381291 4.152924 2.433533 2.950993 14 C 3.921473 4.094833 6.409380 2.843112 5.066889 15 C 1.766438 4.159657 7.874814 3.047118 4.337289 16 C 5.270985 1.361523 3.602441 3.753790 3.519498 17 C 6.310341 3.628842 3.625469 2.763319 3.692455 18 C 2.552499 6.283602 10.028552 4.436021 5.692817 19 C 6.574618 2.343079 2.354187 4.888724 4.562282 20 C 7.453010 4.123829 2.364144 4.155937 4.696874 21 C 6.042862 3.891321 6.173015 4.231392 1.347053 22 C 1.723923 6.041756 10.206014 5.188210 5.936006 23 C 7.539620 3.601507 1.349227 5.014820 5.039061 24 C 3.997848 7.663039 11.189774 5.227522 6.634471 25 C 7.157744 5.452654 6.713987 4.049719 2.101176 26 C 4.722985 8.754174 12.496098 6.597874 7.762140 27 C 4.999658 8.095017 11.137272 4.945685 6.709454 28 C 6.100775 10.031486 13.604160 7.520418 8.775565 29 C 6.319472 9.459795 12.361906 6.115434 7.856062 30 C 6.794389 10.355976 13.550175 7.319141 8.823936 31 C 8.221718 11.748176 14.812672 8.544494 10.058085 32 H 2.778271 2.338601 6.100981 3.316683 4.135931 33 H 3.336279 3.898220 7.469238 2.614695 2.077712 34 H 3.494409 2.317907 6.360531 3.368777 2.063734 35 H 4.399972 4.957800 6.961033 2.559404 5.236284 36 H 4.789311 3.901383 5.474613 3.134274 5.219688 37 H 3.804007 4.597844 7.095716 3.870892 5.975600 38 H 5.273353 4.630411 6.424700 0.978408 2.457567 39 H 6.526720 4.507321 4.507478 2.344069 3.880325 40 H 6.969670 2.577425 2.617514 5.860312 5.265439 41 H 8.409104 5.207421 2.604807 4.775345 5.487567 42 H 5.951018 3.521185 6.189507 4.905011 2.135490 43 H 2.455856 6.855917 11.166798 6.235437 6.769360 44 H 8.089897 6.455704 7.223355 4.646613 3.142786 45 H 4.451720 8.726574 12.730444 7.094206 8.009873 46 H 4.934062 7.481688 10.220048 4.021062 6.060109 47 H 6.797051 10.885903 14.594613 8.557788 9.678369 48 H 7.142552 9.937095 12.482833 6.266617 8.157451 6 7 8 9 10 6 N 0.000000 7 N 5.103048 0.000000 8 N 6.975806 2.262426 0.000000 9 N 7.636469 10.689511 12.663989 0.000000 10 C 3.249778 3.007729 4.537386 10.422417 0.000000 11 C 2.506821 4.489664 5.988065 10.085005 1.572276 12 C 3.594713 2.448855 3.626219 10.458332 1.555457 13 C 4.698800 3.473024 4.473709 11.874756 1.542570 14 C 3.052133 5.432636 7.087604 10.152624 2.572183 15 C 1.300068 4.923828 6.534123 8.898554 2.579016 16 C 5.545001 4.368519 4.768784 12.972587 2.584859 17 C 5.535819 3.755577 4.794461 12.279175 2.561135 18 C 1.385085 6.024071 7.786794 6.882837 4.476169 19 C 6.879943 5.297670 5.333416 14.275773 3.879351 20 C 6.873377 4.790042 5.352815 13.638433 3.859028 21 C 6.071143 2.209455 1.328083 12.272875 3.634475 22 C 2.321452 6.536075 8.006070 7.792103 4.860498 23 C 7.429498 5.447325 5.582971 14.554731 4.346218 24 C 2.464445 6.723464 8.615092 5.408739 5.583121 25 C 6.412673 1.326984 1.359069 11.709607 4.165607 26 C 3.758060 7.901021 9.677979 4.843184 6.874717 27 C 2.844573 6.522677 8.595965 4.844045 5.644096 28 C 4.895845 8.752906 10.594031 3.518696 7.974739 29 C 4.232616 7.526508 9.611624 3.518981 6.937286 30 C 5.092826 8.591412 10.569766 2.595940 8.008956 31 C 6.490274 9.718635 11.699714 1.164512 9.327628 32 H 3.335606 5.005313 6.149412 10.970560 2.149271 33 H 2.968052 2.750320 4.168742 9.483881 2.168150 34 H 4.086097 3.319491 3.931549 11.151334 2.198862 35 H 2.834208 5.341234 7.233708 9.379633 2.853504 36 H 4.089994 5.569408 7.056991 11.122602 2.787792 37 H 3.280784 6.432963 8.043326 10.194460 3.519014 38 H 3.806207 1.944453 4.083922 9.747665 1.947587 39 H 5.317942 3.592800 5.012447 11.587407 2.725915 40 H 7.606881 6.133586 5.891997 15.110186 4.740255 41 H 7.618300 5.361305 5.934241 14.054250 4.728939 42 H 6.425842 3.238937 2.155270 12.885368 4.040222 43 H 3.364677 7.403297 8.756712 7.760415 5.882410 44 H 7.115332 2.106027 2.154564 11.860042 5.001941 45 H 4.120327 8.314832 9.934552 5.643127 7.166923 46 H 2.465982 5.786073 7.945570 5.660413 4.865223 47 H 5.861023 9.699053 11.461529 3.502055 8.952444 48 H 4.860162 7.659051 9.805666 3.502591 7.260716 11 12 13 14 15 11 C 0.000000 12 C 2.561641 0.000000 13 C 2.542999 2.545097 0.000000 14 C 1.539895 3.930694 3.090269 0.000000 15 C 1.512676 2.934135 3.901312 2.499210 0.000000 16 C 3.171974 3.120114 1.398577 3.831553 4.512918 17 C 3.595121 3.656444 1.400569 3.659398 4.952835 18 C 3.694776 4.487968 5.952284 4.304456 2.232359 19 C 4.455988 4.424549 2.458280 4.853903 5.853389 20 C 4.770744 4.824109 2.447825 4.712690 6.206496 21 C 4.946790 2.546740 3.677900 6.177136 5.474964 22 C 3.934279 4.642866 6.244202 4.770018 2.452342 23 C 5.093876 5.107668 2.803704 5.200690 6.559877 24 C 4.962529 5.602470 7.088052 5.364448 3.598113 25 C 5.688029 3.498905 4.298581 6.633081 6.186192 26 C 6.196952 6.743357 8.387034 6.642488 4.749038 27 C 5.245820 5.850392 7.102901 5.417788 4.138380 28 C 7.391356 7.869724 9.492276 7.723346 5.999052 29 C 6.610973 7.116617 8.374162 6.694266 5.526695 30 C 7.576588 8.039957 9.493896 7.752738 6.331552 31 C 8.953555 9.361724 10.794439 9.062645 7.744620 32 H 1.092999 2.828204 2.647721 2.153565 2.110674 33 H 2.802794 1.091794 3.480919 4.169440 2.593356 34 H 2.785911 1.089020 2.835130 4.261287 3.162664 35 H 2.176623 4.218068 3.560951 1.090708 2.764382 36 H 2.180649 4.265801 2.717996 1.092604 3.454292 37 H 2.170586 4.724957 4.031767 1.093229 2.722624 38 H 3.239727 2.428199 2.751862 3.809509 3.776944 39 H 3.790441 3.890818 2.135193 3.682913 4.986965 40 H 5.162299 5.107759 3.433508 5.623978 6.488755 41 H 5.655925 5.730667 3.432577 5.423032 7.065858 42 H 5.138524 2.884211 3.978808 6.453268 5.662279 43 H 4.968096 5.527617 7.248614 5.806221 3.511840 44 H 6.536761 4.482898 5.100038 7.352089 7.022260 45 H 6.383584 6.921677 8.655229 6.946058 4.879907 46 H 4.595544 5.252834 6.259839 4.662140 3.732487 47 H 8.329672 8.770712 10.475044 8.696388 6.894688 48 H 7.072186 7.543688 8.620383 7.023959 6.155295 16 17 18 19 20 16 C 0.000000 17 C 2.376067 0.000000 18 C 6.681325 6.870518 0.000000 19 C 1.387709 2.791040 8.042864 0.000000 20 C 2.762629 1.394954 8.206360 2.430582 0.000000 21 C 3.833588 4.353121 6.861485 4.600674 5.047490 22 C 6.705150 7.352295 1.374913 8.057385 8.617514 23 C 2.371216 2.391542 8.696391 1.389614 1.388635 24 C 7.956208 7.851162 1.474279 9.310904 9.222097 25 C 4.976914 4.409723 7.283541 5.661573 5.154754 26 C 9.172780 9.213121 2.517218 10.541198 10.580601 27 C 8.158015 7.634031 2.491425 9.464639 9.009151 28 C 10.370279 10.209795 3.789722 11.731915 11.590959 29 C 9.480773 8.804310 3.773518 10.770842 10.169832 30 C 10.516167 10.034047 4.286921 11.844041 11.412029 31 C 11.863293 11.253340 5.718332 13.177148 12.622194 32 H 2.751362 3.875312 4.322208 3.985004 4.844177 33 H 4.150664 4.513432 3.659722 5.485762 5.770932 34 H 2.899244 4.130172 4.835762 4.175186 5.124132 35 H 4.566041 3.869101 4.129976 5.586860 5.017540 36 H 3.364468 3.038869 5.371985 4.150052 3.878297 37 H 4.545465 4.662584 4.311771 5.510319 5.607072 38 H 4.045100 2.920105 4.974096 5.104856 4.244907 39 H 3.357221 1.083063 6.671881 3.874063 2.149113 40 H 2.155460 3.873982 8.688510 1.083003 3.416570 41 H 3.846374 2.168162 8.977760 3.405863 1.083828 42 H 3.760590 4.836683 7.137904 4.453940 5.409016 43 H 7.626989 8.393816 2.219548 8.967655 9.645388 44 H 5.866697 4.968605 7.985462 6.451416 5.624071 45 H 9.296678 9.604283 2.749334 10.666733 10.945445 46 H 7.398473 6.677318 2.681196 8.660882 8.041219 47 H 11.300167 11.238582 4.663489 12.670250 12.618332 48 H 9.817795 8.884263 4.640259 11.054192 10.217668 21 22 23 24 25 21 C 0.000000 22 C 6.942768 0.000000 23 C 5.133287 8.900462 0.000000 24 C 7.838151 2.544225 9.852252 0.000000 25 C 2.099198 7.727482 5.714184 7.955990 0.000000 26 C 8.889734 3.034087 11.157521 1.407315 9.079948 27 C 7.984956 3.786884 9.814986 1.406746 7.744843 28 C 9.917950 4.420277 12.264948 2.432119 9.892278 29 C 9.112771 4.970853 11.052074 2.432685 8.677539 30 C 10.025654 5.232903 12.224536 2.812800 9.714873 31 C 11.246258 6.640565 13.497399 4.244227 10.783193 32 H 4.990348 4.227241 4.861366 5.705603 6.084080 33 H 3.203380 3.880738 6.150229 4.679688 3.884631 34 H 2.654792 4.679980 5.114369 6.092270 4.152763 35 H 6.457029 4.891076 5.747771 4.940230 6.583806 36 H 6.209858 5.794355 4.340924 6.430073 6.653757 37 H 7.055606 4.628648 5.956957 5.383052 7.647702 38 H 3.703613 5.726578 5.151102 5.657207 3.170609 39 H 4.724346 7.343435 3.376291 7.483779 4.336213 40 H 5.114614 8.552036 2.165295 10.020802 6.410963 41 H 5.825814 9.491271 2.147124 9.898133 5.617206 42 H 1.080703 7.013301 5.219617 8.231051 3.158058 43 H 7.688922 1.079864 9.873670 2.951497 8.541818 44 H 3.144087 8.543460 6.315546 8.515584 1.081193 45 H 9.054603 2.736241 11.400613 2.167753 9.472220 46 H 7.377988 4.054453 8.913247 2.150531 7.031053 47 H 10.772617 5.078007 13.253783 3.414141 10.807330 48 H 9.426746 5.912063 11.203945 3.414992 8.762775 26 27 28 29 30 26 C 0.000000 27 C 2.419361 0.000000 28 C 1.387570 2.794427 0.000000 29 C 2.794983 1.388563 2.431902 0.000000 30 C 2.418705 2.418213 1.406758 1.405473 0.000000 31 C 3.727168 3.727569 2.459316 2.459100 1.431427 32 H 6.830056 6.162247 8.100880 7.544372 8.420638 33 H 5.766025 4.983402 6.866498 6.221614 7.069838 34 H 7.127276 6.543326 8.344004 7.849683 8.670625 35 H 6.278747 4.739136 7.225190 5.929602 7.081947 36 H 7.724887 6.409488 8.790920 7.655242 8.767390 37 H 6.542708 5.588872 7.648228 6.846334 7.787439 38 H 6.987693 5.303136 7.840188 6.377373 7.580481 39 H 8.875269 7.087435 9.764382 8.165261 9.454683 40 H 11.192052 10.283497 12.431729 11.617203 12.634104 41 H 11.281872 9.555624 12.220160 10.639256 11.934148 42 H 9.214547 8.539500 10.323366 9.723707 10.562159 43 H 2.923695 4.330037 4.262446 5.332102 5.310734 44 H 9.637040 8.153917 10.336233 8.963060 10.032207 45 H 1.084332 3.408975 2.131864 3.879211 3.394062 46 H 3.398192 1.083127 3.877509 2.147273 3.402206 47 H 2.148188 3.878780 1.084359 3.414561 2.162407 48 H 3.879486 2.149726 3.414704 1.084508 2.161053 31 32 33 34 35 31 C 0.000000 32 H 9.823686 0.000000 33 H 8.387554 3.254050 0.000000 34 H 10.031316 2.624344 1.777913 0.000000 35 H 8.327196 3.063779 4.293062 4.775773 0.000000 36 H 10.051360 2.499800 4.737318 4.549085 1.775371 37 H 9.101799 2.477826 4.869575 4.901893 1.773640 38 H 8.746634 4.050796 2.623757 3.476048 3.514766 39 H 10.605123 4.337399 4.556930 4.591947 3.575944 40 H 13.994046 4.507533 6.160047 4.655463 6.452878 41 H 13.081939 5.824115 6.625656 6.123191 5.581123 42 H 11.829208 4.955076 3.583905 2.554868 6.889390 43 H 6.647837 5.160220 4.728471 5.469960 5.943656 44 H 11.001971 7.016820 4.781657 5.205359 7.183519 45 H 4.589200 6.862311 5.961337 7.145477 6.741564 46 H 4.603517 5.598252 4.505606 6.041820 3.883573 47 H 2.682142 8.977231 7.748987 9.180059 8.243716 48 H 2.681858 8.072155 6.713653 8.370921 6.144623 36 37 38 39 40 36 H 0.000000 37 H 1.771269 0.000000 38 H 4.017785 4.842807 0.000000 39 H 3.203869 4.742258 2.431588 0.000000 40 H 4.947002 6.149625 6.082886 4.956980 0.000000 41 H 4.551997 6.317431 4.791766 2.499034 4.304674 42 H 6.470750 7.231271 4.532300 5.385042 4.752109 43 H 6.825129 5.582726 6.726793 8.406148 9.394456 44 H 7.344685 8.397784 3.696973 4.730924 7.236065 45 H 8.032096 6.752937 7.511497 9.377877 11.228672 46 H 5.583177 4.978844 4.399254 6.074055 9.532601 47 H 9.774881 8.561085 8.867600 10.819988 13.331881 48 H 7.902513 7.259659 6.462031 8.139053 11.958768 41 42 43 44 45 41 H 0.000000 42 H 6.276719 0.000000 43 H 10.538005 7.687990 0.000000 44 H 5.901439 4.174099 9.359278 0.000000 45 H 11.717708 9.257236 2.259971 10.111672 0.000000 46 H 8.540889 7.996541 4.804175 7.416090 4.302834 47 H 13.269388 11.130620 4.709085 11.257744 2.453234 48 H 10.583643 10.127085 6.353603 8.929219 4.963693 46 47 48 46 H 0.000000 47 H 4.961866 0.000000 48 H 2.478382 4.310915 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689871 0.0620895 0.0589292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2388664149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= -0.000018 -0.000072 -0.000023 Rot= 1.000000 -0.000071 -0.000005 0.000009 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3086 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2301 2167. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -1795.44381360 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009093 -0.000002838 -0.000018355 2 9 0.000008164 -0.000003984 -0.000012505 3 9 -0.000037759 -0.000003574 -0.000009274 4 8 -0.000001285 0.000022886 -0.000006817 5 7 -0.000015983 0.000059376 0.000070765 6 7 -0.000015123 0.000012272 0.000016685 7 7 0.000009501 0.000007543 -0.000016600 8 7 -0.000014729 -0.000014103 -0.000014662 9 7 -0.000022616 0.000000829 0.000008498 10 6 -0.000026182 -0.000041812 0.000027471 11 6 0.000000656 0.000032767 -0.000013498 12 6 -0.000015228 -0.000019849 -0.000041956 13 6 0.000005322 0.000001677 -0.000007305 14 6 -0.000004722 0.000006249 0.000010681 15 6 0.000001648 -0.000007901 -0.000009864 16 6 0.000034381 -0.000002661 0.000014177 17 6 0.000010147 0.000003695 0.000005293 18 6 0.000032588 0.000002178 0.000005158 19 6 -0.000050832 -0.000001134 -0.000041283 20 6 -0.000017459 -0.000000452 -0.000006477 21 6 0.000015948 -0.000048929 0.000000862 22 6 -0.000010697 -0.000007659 -0.000006781 23 6 0.000059307 0.000001230 0.000040825 24 6 -0.000011397 -0.000010151 -0.000010898 25 6 0.000028645 -0.000003195 -0.000002622 26 6 -0.000006168 0.000012538 -0.000017990 27 6 -0.000000226 -0.000015812 0.000029251 28 6 -0.000015358 0.000001825 -0.000022392 29 6 0.000011316 0.000005018 0.000003090 30 6 -0.000004626 0.000000659 0.000010343 31 6 0.000038530 0.000007271 -0.000017577 32 1 -0.000005427 -0.000012861 0.000010653 33 1 0.000002615 0.000004607 -0.000005850 34 1 0.000000923 0.000001488 0.000008595 35 1 -0.000002028 -0.000000628 -0.000000804 36 1 -0.000006005 -0.000000281 -0.000010390 37 1 0.000004090 -0.000004952 -0.000008029 38 1 0.000003161 0.000002102 0.000004722 39 1 -0.000002951 0.000005852 0.000000090 40 1 0.000007794 -0.000001248 0.000003345 41 1 0.000005381 0.000003887 0.000004013 42 1 0.000000666 0.000002829 0.000015860 43 1 0.000002052 -0.000006147 -0.000001017 44 1 -0.000003750 0.000005278 0.000006753 45 1 0.000000925 -0.000000432 0.000010885 46 1 -0.000003171 0.000004320 -0.000006313 47 1 0.000000602 -0.000000927 -0.000000278 48 1 0.000000265 0.000003154 0.000001522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070765 RMS 0.000017404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040438 RMS 0.000009150 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.96D-07 DEPred=-1.71D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.32D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00092 0.00241 0.00349 0.00543 0.00664 Eigenvalues --- 0.00749 0.00961 0.01177 0.01460 0.01597 Eigenvalues --- 0.01613 0.01697 0.01745 0.01907 0.02002 Eigenvalues --- 0.02017 0.02081 0.02087 0.02109 0.02114 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02240 Eigenvalues --- 0.02365 0.02435 0.02443 0.02855 0.02921 Eigenvalues --- 0.03725 0.03868 0.04825 0.04958 0.05211 Eigenvalues --- 0.05510 0.05529 0.05626 0.05838 0.06114 Eigenvalues --- 0.06768 0.07533 0.08211 0.09383 0.12865 Eigenvalues --- 0.14730 0.15935 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16013 Eigenvalues --- 0.16022 0.16083 0.16105 0.16215 0.17118 Eigenvalues --- 0.17637 0.18959 0.19175 0.21953 0.22223 Eigenvalues --- 0.22577 0.22853 0.23503 0.23693 0.24118 Eigenvalues --- 0.24461 0.24628 0.24653 0.24973 0.24989 Eigenvalues --- 0.25002 0.25262 0.25628 0.25674 0.26036 Eigenvalues --- 0.26774 0.27280 0.28292 0.28523 0.29732 Eigenvalues --- 0.30893 0.31881 0.33122 0.33219 0.34424 Eigenvalues --- 0.34521 0.34656 0.34721 0.34865 0.35087 Eigenvalues --- 0.35287 0.35435 0.35442 0.35523 0.35584 Eigenvalues --- 0.35632 0.35671 0.35735 0.35927 0.36037 Eigenvalues --- 0.36660 0.39778 0.40872 0.41150 0.41786 Eigenvalues --- 0.42366 0.43002 0.43438 0.44875 0.45510 Eigenvalues --- 0.45807 0.46161 0.46511 0.46973 0.47130 Eigenvalues --- 0.47151 0.47931 0.48193 0.49209 0.51098 Eigenvalues --- 0.52197 0.52661 0.54085 0.55550 0.61316 Eigenvalues --- 0.62122 0.66214 1.27250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.14421292D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.34628 -0.62854 -0.80125 -0.05920 0.09578 RFO-DIIS coefs: 0.00712 0.03982 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00334118 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000884 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 3.33808 -0.00001 0.00040 -0.00016 0.00025 3.33833 R2 3.25774 -0.00001 -0.00014 0.00004 -0.00010 3.25764 R3 2.57291 -0.00001 0.00005 -0.00002 0.00003 2.57294 R4 2.54967 0.00004 -0.00009 0.00007 -0.00002 2.54965 R5 2.67576 0.00001 -0.00019 0.00008 -0.00012 2.67564 R6 1.84892 -0.00000 -0.00007 0.00004 -0.00003 1.84890 R7 2.57530 0.00002 -0.00018 0.00009 -0.00010 2.57520 R8 2.75632 -0.00000 -0.00004 0.00004 -0.00001 2.75631 R9 2.54556 -0.00004 0.00010 -0.00008 0.00003 2.54559 R10 2.45677 -0.00001 -0.00005 0.00000 -0.00005 2.45672 R11 2.61743 0.00001 0.00014 -0.00002 0.00013 2.61756 R12 2.50764 -0.00002 -0.00001 -0.00002 -0.00003 2.50760 R13 2.50971 0.00001 0.00002 -0.00001 0.00002 2.50973 R14 2.56827 0.00001 0.00012 -0.00003 0.00009 2.56836 R15 2.20061 -0.00002 0.00007 -0.00004 0.00003 2.20064 R16 2.97117 -0.00001 0.00001 -0.00002 -0.00001 2.97116 R17 2.93939 -0.00001 0.00001 0.00001 0.00002 2.93941 R18 2.91503 -0.00002 -0.00002 0.00002 -0.00000 2.91503 R19 2.90998 -0.00000 -0.00011 0.00006 -0.00005 2.90993 R20 2.85854 0.00000 -0.00012 0.00006 -0.00007 2.85848 R21 2.06547 0.00002 -0.00005 0.00003 -0.00001 2.06545 R22 2.06319 0.00000 -0.00001 0.00002 0.00000 2.06319 R23 2.05795 0.00000 -0.00003 0.00002 -0.00001 2.05794 R24 2.64293 -0.00001 -0.00017 0.00005 -0.00012 2.64281 R25 2.64669 -0.00001 0.00013 -0.00004 0.00009 2.64678 R26 2.06114 -0.00000 0.00006 -0.00003 0.00003 2.06117 R27 2.06472 0.00001 -0.00002 0.00002 0.00000 2.06473 R28 2.06590 0.00001 -0.00000 0.00001 0.00001 2.06591 R29 2.62239 0.00003 0.00001 0.00003 0.00004 2.62243 R30 2.63608 0.00001 -0.00010 0.00004 -0.00005 2.63603 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00001 2.04668 R32 2.59821 -0.00000 -0.00001 -0.00001 -0.00002 2.59819 R33 2.78598 -0.00001 -0.00004 0.00001 -0.00003 2.78595 R34 2.62599 -0.00003 -0.00000 -0.00004 -0.00004 2.62595 R35 2.04658 -0.00000 -0.00001 0.00000 -0.00000 2.04657 R36 2.62414 0.00000 0.00011 -0.00003 0.00007 2.62421 R37 2.04814 -0.00001 0.00001 -0.00001 -0.00000 2.04814 R38 2.04223 0.00001 -0.00004 0.00003 -0.00001 2.04222 R39 2.04065 0.00000 -0.00004 0.00002 -0.00002 2.04063 R40 2.65944 -0.00001 0.00007 -0.00004 0.00003 2.65947 R41 2.65836 -0.00002 -0.00003 0.00002 -0.00002 2.65835 R42 2.04316 0.00000 -0.00002 0.00001 -0.00001 2.04315 R43 2.62213 0.00000 0.00010 -0.00005 0.00005 2.62218 R44 2.04909 0.00001 -0.00009 0.00006 -0.00003 2.04906 R45 2.62400 0.00001 0.00001 0.00000 0.00001 2.62402 R46 2.04681 0.00001 0.00001 -0.00000 0.00000 2.04682 R47 2.65839 -0.00001 -0.00003 0.00000 -0.00002 2.65836 R48 2.04914 0.00000 -0.00005 0.00002 -0.00003 2.04911 R49 2.65596 -0.00001 0.00004 -0.00002 0.00001 2.65597 R50 2.04942 -0.00000 -0.00005 0.00002 -0.00003 2.04939 R51 2.70501 0.00002 -0.00007 0.00005 -0.00003 2.70498 A1 1.55795 0.00001 -0.00013 0.00007 -0.00005 1.55790 A2 1.87536 -0.00000 -0.00001 0.00002 0.00000 1.87537 A3 2.10153 -0.00004 -0.00003 -0.00004 -0.00006 2.10146 A4 1.90662 0.00002 -0.00006 0.00008 0.00002 1.90665 A5 2.27492 0.00002 0.00010 -0.00005 0.00005 2.27497 A6 1.96247 0.00001 -0.00006 0.00007 0.00002 1.96249 A7 1.79294 -0.00001 0.00005 -0.00004 0.00001 1.79295 A8 1.79306 0.00001 -0.00019 0.00012 -0.00007 1.79299 A9 1.87061 0.00001 0.00010 -0.00005 0.00005 1.87066 A10 1.90414 -0.00002 0.00015 -0.00010 0.00005 1.90419 A11 1.93050 0.00000 -0.00005 0.00011 0.00006 1.93056 A12 1.91934 0.00001 -0.00009 0.00001 -0.00008 1.91926 A13 1.91028 -0.00001 -0.00010 0.00004 -0.00007 1.91021 A14 1.92814 0.00001 -0.00000 -0.00001 -0.00001 1.92813 A15 1.94562 -0.00000 0.00007 -0.00002 0.00005 1.94567 A16 1.97966 0.00000 -0.00006 0.00005 -0.00002 1.97964 A17 1.85165 0.00000 -0.00018 0.00009 -0.00009 1.85157 A18 1.91831 0.00001 -0.00008 0.00007 -0.00001 1.91830 A19 1.89487 -0.00000 -0.00000 -0.00004 -0.00004 1.89484 A20 1.86918 -0.00000 0.00026 -0.00016 0.00010 1.86928 A21 1.95450 -0.00000 -0.00018 0.00015 -0.00003 1.95447 A22 1.88932 -0.00001 0.00003 -0.00005 -0.00002 1.88930 A23 1.87302 0.00000 0.00023 -0.00015 0.00008 1.87310 A24 1.89731 0.00000 -0.00010 0.00009 -0.00001 1.89731 A25 1.94222 0.00000 0.00013 -0.00009 0.00004 1.94226 A26 1.90633 0.00000 -0.00010 0.00005 -0.00006 1.90627 A27 2.14563 -0.00002 0.00031 -0.00018 0.00013 2.14576 A28 2.10992 0.00002 -0.00020 0.00014 -0.00006 2.10986 A29 2.02763 0.00000 -0.00011 0.00004 -0.00007 2.02755 A30 1.92871 -0.00000 0.00017 -0.00006 0.00011 1.92881 A31 1.93231 0.00000 -0.00005 0.00004 -0.00001 1.93231 A32 1.91780 0.00001 -0.00008 0.00006 -0.00002 1.91778 A33 1.89910 -0.00000 -0.00002 -0.00002 -0.00004 1.89907 A34 1.89558 -0.00000 -0.00003 -0.00001 -0.00005 1.89554 A35 1.88946 -0.00000 0.00001 -0.00001 -0.00001 1.88946 A36 1.97872 -0.00001 0.00004 -0.00006 -0.00002 1.97870 A37 2.10662 -0.00001 -0.00025 0.00007 -0.00018 2.10644 A38 2.19721 0.00002 0.00021 -0.00001 0.00020 2.19741 A39 2.08128 -0.00001 0.00000 -0.00003 -0.00002 2.08126 A40 2.04055 0.00001 -0.00010 0.00005 -0.00005 2.04050 A41 2.16135 -0.00000 0.00010 -0.00003 0.00007 2.16143 A42 2.13345 -0.00001 0.00006 -0.00003 0.00003 2.13348 A43 2.05954 0.00001 0.00009 -0.00002 0.00008 2.05962 A44 2.09017 0.00000 -0.00016 0.00005 -0.00011 2.09007 A45 1.99864 -0.00001 -0.00004 -0.00002 -0.00007 1.99858 A46 2.07738 -0.00000 -0.00006 0.00004 -0.00002 2.07736 A47 2.20716 0.00001 0.00010 -0.00001 0.00008 2.20724 A48 2.04640 -0.00000 0.00004 -0.00003 0.00001 2.04641 A49 2.11157 -0.00001 -0.00001 -0.00002 -0.00003 2.11154 A50 2.12522 0.00001 -0.00002 0.00005 0.00002 2.12524 A51 2.06724 -0.00000 0.00003 -0.00001 0.00002 2.06726 A52 2.12074 -0.00000 -0.00000 -0.00002 -0.00002 2.12072 A53 2.09520 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3.09546 D59 1.00950 -0.00000 -0.00041 0.00015 -0.00026 1.00924 D60 -3.12133 0.00000 -0.00070 0.00035 -0.00035 -3.12168 D61 1.05648 0.00000 -0.00075 0.00038 -0.00037 1.05611 D62 -1.02976 0.00000 -0.00068 0.00033 -0.00035 -1.03011 D63 1.96099 0.00000 0.00042 0.00004 0.00046 1.96144 D64 -1.22185 0.00000 0.00047 0.00007 0.00053 -1.22132 D65 -2.13107 0.00000 0.00040 0.00010 0.00050 -2.13057 D66 0.96928 0.00000 0.00045 0.00013 0.00058 0.96985 D67 -0.07580 -0.00000 0.00050 0.00000 0.00051 -0.07529 D68 3.02455 0.00000 0.00055 0.00003 0.00058 3.02513 D69 -0.00160 -0.00000 0.00003 -0.00003 -0.00000 -0.00160 D70 3.14109 0.00000 0.00014 -0.00012 0.00002 3.14112 D71 3.13571 -0.00000 -0.00026 0.00016 -0.00010 3.13561 D72 -0.00478 -0.00000 -0.00014 0.00007 -0.00007 -0.00486 D73 -3.14144 -0.00000 -0.00013 0.00010 -0.00004 -3.14148 D74 0.00761 -0.00000 -0.00013 0.00007 -0.00006 0.00755 D75 0.00434 0.00000 0.00015 -0.00009 0.00006 0.00439 D76 -3.12980 -0.00000 0.00015 -0.00011 0.00003 -3.12976 D77 -3.13865 0.00000 0.00016 -0.00010 0.00006 -3.13859 D78 0.00306 0.00000 0.00017 -0.00009 0.00008 0.00313 D79 0.00187 0.00000 0.00005 -0.00001 0.00004 0.00191 D80 -3.13961 0.00000 0.00006 -0.00001 0.00005 -3.13956 D81 -0.00110 -0.00000 -0.00005 0.00004 -0.00001 -0.00111 D82 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D83 3.13290 0.00000 -0.00005 0.00007 0.00001 3.13292 D84 -0.00731 0.00000 -0.00000 0.00003 0.00003 -0.00729 D85 0.00007 0.00000 -0.00037 0.00040 0.00003 0.00010 D86 -3.13747 -0.00000 -0.00082 0.00012 -0.00069 -3.13816 D87 3.13897 0.00000 0.00002 0.00023 0.00025 3.13921 D88 0.00143 -0.00000 -0.00043 -0.00005 -0.00048 0.00095 D89 -3.06956 -0.00001 -0.00545 -0.00050 -0.00595 -3.07551 D90 0.07249 -0.00001 -0.00555 -0.00038 -0.00593 0.06656 D91 0.07483 -0.00001 -0.00586 -0.00032 -0.00617 0.06866 D92 -3.06630 -0.00001 -0.00596 -0.00020 -0.00616 -3.07246 D93 -3.14136 0.00000 -0.00002 0.00003 0.00001 -3.14135 D94 0.00173 0.00000 0.00005 -0.00004 0.00001 0.00175 D95 0.00012 0.00000 -0.00003 0.00002 -0.00001 0.00011 D96 -3.13997 0.00000 0.00005 -0.00005 -0.00000 -3.13997 D97 3.14101 -0.00000 0.00003 -0.00005 -0.00002 3.14099 D98 -0.00209 -0.00000 -0.00005 0.00002 -0.00003 -0.00212 D99 -0.00193 -0.00000 -0.00002 -0.00001 -0.00003 -0.00196 D100 3.13815 0.00000 -0.00010 0.00006 -0.00004 3.13811 D101 -3.13797 -0.00000 -0.00036 0.00003 -0.00033 -3.13830 D102 0.00892 -0.00000 -0.00079 0.00001 -0.00077 0.00815 D103 0.00317 -0.00000 -0.00026 -0.00009 -0.00034 0.00283 D104 -3.13312 -0.00000 -0.00069 -0.00010 -0.00079 -3.13391 D105 3.13876 0.00000 0.00027 -0.00003 0.00025 3.13901 D106 -0.00099 -0.00000 0.00025 -0.00006 0.00019 -0.00080 D107 -0.00239 0.00000 0.00017 0.00009 0.00026 -0.00213 D108 3.14105 0.00000 0.00015 0.00006 0.00021 3.14125 D109 -0.00184 0.00000 0.00015 0.00004 0.00019 -0.00165 D110 -3.14079 -0.00000 -0.00002 0.00000 -0.00002 -3.14081 D111 3.13454 0.00000 0.00057 0.00005 0.00062 3.13517 D112 -0.00441 0.00000 0.00040 0.00001 0.00042 -0.00399 D113 0.00029 -0.00000 0.00001 -0.00004 -0.00002 0.00026 D114 -3.14027 -0.00000 -0.00008 -0.00003 -0.00010 -3.14037 D115 3.14001 0.00000 0.00004 -0.00000 0.00003 3.14005 D116 -0.00054 -0.00000 -0.00005 0.00000 -0.00005 -0.00059 D117 -0.00033 0.00000 0.00004 0.00002 0.00006 -0.00027 D118 -3.14108 -0.00000 -0.00002 -0.00002 -0.00005 -3.14113 D119 3.13863 0.00000 0.00021 0.00005 0.00026 3.13890 D120 -0.00212 0.00000 0.00014 0.00001 0.00016 -0.00196 D121 0.00110 -0.00000 -0.00012 -0.00002 -0.00014 0.00096 D122 -3.14134 -0.00000 -0.00006 0.00002 -0.00003 -3.14137 D123 -3.14153 -0.00000 -0.00003 -0.00002 -0.00006 -3.14159 D124 -0.00078 0.00000 0.00003 0.00001 0.00005 -0.00073 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.022220 0.000006 NO RMS Displacement 0.003341 0.000004 NO Predicted change in Energy=-1.979458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764350 -1.775672 2.575006 2 9 0 -3.578966 -1.135916 1.743983 3 9 0 -7.048657 -1.131134 -1.421886 4 8 0 -0.881813 0.271888 -1.280147 5 7 0 -2.122925 2.065221 0.708663 6 7 0 1.551389 -1.020939 0.241796 7 7 0 -1.801280 2.769125 -0.412995 8 7 0 -3.445414 3.821377 0.730841 9 7 0 8.666511 1.000224 -1.656854 10 6 0 -1.573520 -0.218012 -0.146004 11 6 0 -0.893320 -1.575456 0.262299 12 6 0 -1.443561 0.810965 1.013219 13 6 0 -3.058238 -0.468068 -0.481571 14 6 0 -0.817884 -2.548887 -0.928471 15 6 0 0.479730 -1.400451 0.872372 16 6 0 -3.987914 -0.910055 0.465101 17 6 0 -3.546636 -0.263439 -1.778229 18 6 0 2.666036 -0.991627 1.063593 19 6 0 -5.327214 -1.140363 0.183980 20 6 0 -4.883322 -0.480569 -2.112809 21 6 0 -3.103155 2.709311 1.371152 22 6 0 2.426378 -1.369877 2.363534 23 6 0 -5.751422 -0.915595 -1.120051 24 6 0 3.960968 -0.571492 0.497834 25 6 0 -2.625464 3.807373 -0.352987 26 6 0 5.144246 -0.595485 1.259322 27 6 0 4.028695 -0.132478 -0.836927 28 6 0 6.353928 -0.192733 0.711705 29 6 0 5.233565 0.272184 -1.396087 30 6 0 6.407647 0.245527 -0.623951 31 6 0 7.653201 0.661474 -1.193627 32 1 0 -1.533108 -2.015476 1.031508 33 1 0 -0.385206 1.025645 1.173891 34 1 0 -1.874938 0.424178 1.935313 35 1 0 -0.169056 -2.148856 -1.708647 36 1 0 -1.810961 -2.721219 -1.350237 37 1 0 -0.414592 -3.509820 -0.598136 38 1 0 -1.073319 1.228819 -1.349885 39 1 0 -2.849487 0.068186 -2.537850 40 1 0 -6.007970 -1.481072 0.954290 41 1 0 -5.248551 -0.318657 -3.120318 42 1 0 -3.523644 2.342279 2.296562 43 1 0 3.115750 -1.429519 3.192566 44 1 0 -2.627428 4.574834 -1.114543 45 1 0 5.126866 -0.935310 2.288862 46 1 0 3.121239 -0.112179 -1.427926 47 1 0 7.258225 -0.216985 1.309584 48 1 0 5.271839 0.609544 -2.426061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.468141 0.000000 3 F 8.799639 4.696968 0.000000 4 O 4.665250 4.289745 6.326020 0.000000 5 N 5.154809 3.665954 6.246500 2.951571 0.000000 6 N 2.575446 5.346993 8.760182 3.147727 4.821093 7 N 6.013800 4.802298 6.615501 2.798851 1.362738 8 N 7.242239 5.061526 6.491915 4.818194 2.198534 9 N 9.383942 12.887222 15.860782 9.583468 11.096928 10 C 3.910989 2.904550 5.695506 1.415889 2.499091 11 C 2.852467 3.098593 6.397037 2.406648 3.868553 12 C 3.742291 2.980658 6.412378 2.421919 1.458577 13 C 5.066031 2.381233 4.152987 2.433533 2.951105 14 C 3.921183 4.094151 6.409058 2.843332 5.066886 15 C 1.766568 4.159651 7.874818 3.046942 4.337222 16 C 5.271148 1.361540 3.602464 3.753764 3.519911 17 C 6.310476 3.628807 3.625470 2.763321 3.692458 18 C 2.552549 6.283614 10.028576 4.435856 5.692490 19 C 6.574783 2.343075 2.354200 4.888733 4.562732 20 C 7.453127 4.123793 2.364167 4.155911 4.696972 21 C 6.043338 3.892450 6.173902 4.231404 1.347068 22 C 1.723869 6.041749 10.206012 5.188056 5.935878 23 C 7.539792 3.601499 1.349215 5.014862 5.039390 24 C 3.997882 7.663033 11.189744 5.227335 6.634039 25 C 7.157819 5.453674 6.715358 4.049642 2.101129 26 C 4.723066 8.753365 12.495707 6.596561 7.758503 27 C 4.999732 8.095955 11.137649 4.947023 6.712761 28 C 6.100899 10.030831 13.603753 7.519261 8.772423 29 C 6.319587 9.460629 12.362158 6.116477 7.858938 30 C 6.794511 10.356058 13.550056 7.318983 8.823707 31 C 8.221833 11.748266 14.812501 8.544339 10.057925 32 H 2.778166 2.338115 6.101023 3.316620 4.135722 33 H 3.336463 3.898391 7.469360 2.614779 2.077696 34 H 3.494908 2.318235 6.360594 3.368779 2.063781 35 H 4.400022 4.957236 6.960381 2.559616 5.236357 36 H 4.788926 3.900413 5.474209 3.134792 5.219808 37 H 3.803420 4.597195 7.095599 3.871014 5.975551 38 H 5.273402 4.630579 6.424891 0.978394 2.457410 39 H 6.526939 4.507338 4.507414 2.344153 3.880192 40 H 6.969780 2.577365 2.617575 5.860296 5.265938 41 H 8.409196 5.207384 2.604837 4.775288 5.487578 42 H 5.951634 3.522250 6.190087 4.904961 2.135462 43 H 2.455664 6.855933 11.166798 6.235419 6.769542 44 H 8.089861 6.456722 7.224943 4.646498 3.142732 45 H 4.451925 8.725174 12.729940 7.092205 8.003730 46 H 4.934126 7.483435 10.220817 4.024148 6.066906 47 H 6.797147 10.884753 14.593953 8.556045 9.673445 48 H 7.142645 9.938443 12.483307 6.268537 8.162600 6 7 8 9 10 6 N 0.000000 7 N 5.102326 0.000000 8 N 6.975330 2.262470 0.000000 9 N 7.636421 10.688819 12.663282 0.000000 10 C 3.249637 3.007681 4.537566 10.422332 0.000000 11 C 2.506893 4.489522 5.988199 10.085020 1.572272 12 C 3.594536 2.448763 3.626256 10.458425 1.555468 13 C 4.698679 3.473336 4.474280 11.874632 1.542569 14 C 3.052475 5.432682 7.087841 10.152855 2.572201 15 C 1.300042 4.923468 6.534085 8.898517 2.578970 16 C 5.544911 4.369072 4.769840 12.972522 2.584893 17 C 5.535718 3.755872 4.794935 12.278946 2.561134 18 C 1.385152 6.023328 7.786241 6.882877 4.476097 19 C 6.879882 5.298366 5.334706 14.275682 3.879412 20 C 6.873258 4.790497 5.353565 13.638131 3.859021 21 C 6.070831 2.209443 1.328093 12.272524 3.634661 22 C 2.321450 6.535560 8.005794 7.792314 4.860427 23 C 7.429454 5.448001 5.584118 14.554563 4.346292 24 C 2.464473 6.722562 8.614296 5.408798 5.583014 25 C 6.411901 1.326966 1.359117 11.708495 4.165712 26 C 3.758323 7.896682 9.673171 4.843213 6.873559 27 C 2.844301 6.525919 8.599603 4.844030 5.645308 28 C 4.896030 8.748998 10.589644 3.518701 7.973753 29 C 4.232405 7.529291 9.614846 3.518971 6.938257 30 C 5.092808 8.590665 10.569058 2.595943 8.008891 31 C 6.490228 9.717963 11.699052 1.164529 9.327561 32 H 3.335697 5.005089 6.149485 10.970595 2.149196 33 H 2.967779 2.750126 4.168607 9.484057 2.168155 34 H 4.086083 3.319451 3.931681 11.151575 2.198895 35 H 2.834847 5.341292 7.233899 9.380119 2.853512 36 H 4.090345 5.569775 7.057470 11.122975 2.787938 37 H 3.281021 6.432910 8.043539 10.194499 3.519025 38 H 3.805780 1.944282 4.083823 9.747347 1.947525 39 H 5.317926 3.592885 5.012576 11.587193 2.725973 40 H 7.606792 6.134320 5.893436 15.110106 4.740286 41 H 7.618149 5.361686 5.934864 14.053829 4.728903 42 H 6.425672 3.238894 2.155303 12.885282 4.040322 43 H 3.364700 7.403099 8.756762 7.760893 5.882436 44 H 7.114411 2.106009 2.154586 11.858541 5.002016 45 H 4.120904 8.307953 9.926606 5.643053 7.165073 46 H 2.465410 5.793375 7.953243 5.660378 4.867781 47 H 5.861270 9.693233 11.454746 3.502088 8.950891 48 H 4.859803 7.664544 9.811850 3.502585 7.262400 11 12 13 14 15 11 C 0.000000 12 C 2.561572 0.000000 13 C 2.542936 2.545094 0.000000 14 C 1.539867 3.930679 3.090099 0.000000 15 C 1.512641 2.934151 3.901245 2.499149 0.000000 16 C 3.171814 3.120269 1.398513 3.831045 4.512893 17 C 3.595168 3.656426 1.400617 3.659433 4.952788 18 C 3.694854 4.487835 5.952223 4.304774 2.232406 19 C 4.455879 4.424713 2.458290 4.853405 5.853386 20 C 4.770748 4.824113 2.447861 4.712577 6.206433 21 C 4.946934 2.546780 3.678360 6.177327 5.475033 22 C 3.934189 4.642827 6.244108 4.769968 2.452332 23 C 5.093865 5.107790 2.803780 5.200399 6.559885 24 C 4.962614 5.602298 7.087961 5.364873 3.598121 25 C 5.688036 3.498839 4.299212 6.633292 6.185884 26 C 6.197306 6.740762 8.386160 6.644487 4.749254 27 C 5.245637 5.853093 7.103767 5.416340 4.138189 28 C 7.391650 7.867601 9.491500 7.725058 5.999216 29 C 6.610805 7.118922 8.374861 6.693066 5.526533 30 C 7.576644 8.039994 9.493812 7.753049 6.331542 31 C 8.953580 9.361815 10.794341 9.062891 7.744583 32 H 1.092991 2.827918 2.647622 2.153507 2.110710 33 H 2.802661 1.091795 3.480924 4.169462 2.593255 34 H 2.785873 1.089013 2.835072 4.261189 3.162842 35 H 2.176688 4.218228 3.560636 1.090723 2.764542 36 H 2.180621 4.265821 2.717898 1.092606 3.454227 37 H 2.170551 4.724873 4.031713 1.093233 2.722434 38 H 3.239676 2.428156 2.751962 3.809712 3.776699 39 H 3.790645 3.890815 2.135282 3.683284 4.987003 40 H 5.162113 5.107910 3.433482 5.623346 6.488718 41 H 5.655942 5.730630 3.432606 5.423000 7.065766 42 H 5.138627 2.884205 3.979030 6.453331 5.662451 43 H 4.967938 5.527806 7.248572 5.805980 3.511801 44 H 6.536735 4.482814 5.100697 7.352311 7.021844 45 H 6.384308 6.917171 8.653875 6.949454 4.880438 46 H 4.595076 5.258211 6.261643 4.658722 3.732102 47 H 8.330062 8.767302 10.473809 8.698861 6.894906 48 H 7.071824 7.547570 8.621628 7.021623 6.155002 16 17 18 19 20 16 C 0.000000 17 C 2.375999 0.000000 18 C 6.681310 6.870481 0.000000 19 C 1.387730 2.791007 8.042878 0.000000 20 C 2.762578 1.394926 8.206310 2.430557 0.000000 21 C 3.834518 4.353449 6.861130 4.601717 5.048001 22 C 6.705119 7.352231 1.374902 8.057376 8.617437 23 C 2.371223 2.391566 8.696418 1.389593 1.388674 24 C 7.956157 7.851082 1.474261 9.310878 9.221995 25 C 4.977918 4.410372 7.282656 5.662851 5.155710 26 C 9.172028 9.212405 2.517293 10.540622 10.580009 27 C 8.158794 7.634712 2.491376 9.465258 9.009611 28 C 10.369622 10.209110 3.789802 11.731392 11.590363 29 C 9.481423 8.804820 3.773520 10.771348 10.170139 30 C 10.516135 10.033900 4.286958 11.844003 11.411831 31 C 11.863247 11.253158 5.718356 13.177085 12.621948 32 H 2.751153 3.875378 4.322281 3.984892 4.844234 33 H 4.150761 4.513468 3.659458 5.485887 5.770972 34 H 2.899374 4.130108 4.835787 4.175305 5.124084 35 H 4.565466 3.868809 4.130647 5.586204 5.017054 36 H 3.363761 3.039149 5.372296 4.149332 3.878328 37 H 4.545094 4.662758 4.311950 5.509980 5.607151 38 H 4.045222 2.920207 4.973735 5.105035 4.245019 39 H 3.357185 1.083058 6.671926 3.874026 2.149018 40 H 2.155457 3.873946 8.688492 1.083001 3.416568 41 H 3.846321 2.168125 8.977677 3.405844 1.083828 42 H 3.761313 4.836757 7.137737 4.454735 5.409228 43 H 7.626988 8.393803 2.219576 8.967655 9.645344 44 H 5.867726 4.969337 7.984393 6.452789 5.625184 45 H 9.295481 9.603244 2.749571 10.665851 10.944650 46 H 7.400015 6.678784 2.681102 8.662087 8.042249 47 H 11.299076 11.237516 4.663558 12.669367 12.617425 48 H 9.818912 8.885229 4.640220 11.055062 10.218306 21 22 23 24 25 21 C 0.000000 22 C 6.942646 0.000000 23 C 5.134136 8.900457 0.000000 24 C 7.837614 2.544253 9.852233 0.000000 25 C 2.099187 7.726869 5.715455 7.954838 0.000000 26 C 8.885596 3.034102 11.157037 1.407333 9.074861 27 C 7.988408 3.787021 9.815504 1.406736 7.748190 28 C 9.914290 4.420391 12.264475 2.432171 9.887563 29 C 9.115816 4.971058 11.052464 2.432741 8.680435 30 C 10.025269 5.233078 12.224454 2.812856 9.713767 31 C 11.245930 6.640743 13.497277 4.244270 10.782129 32 H 4.990392 4.227129 4.861390 5.705679 6.084048 33 H 3.203262 3.880565 6.150354 4.679438 3.884343 34 H 2.654925 4.680098 5.114428 6.092249 4.152785 35 H 6.457234 4.891394 5.747189 4.941026 6.583951 36 H 6.210183 5.794243 4.340564 6.430541 6.654354 37 H 7.055782 4.628385 5.956858 5.383349 7.647834 38 H 3.703530 5.726306 5.151309 5.656787 3.170473 39 H 4.724424 7.343455 3.376271 7.483774 4.336511 40 H 5.115763 8.551991 2.165288 10.020750 6.412330 41 H 5.826201 9.491165 2.147157 9.897989 5.618080 42 H 1.080697 7.013369 5.220152 8.230730 3.158059 43 H 7.689099 1.079855 9.873678 2.951641 8.541518 44 H 3.144070 8.542690 6.316976 8.514188 1.081188 45 H 9.047580 2.736250 11.399923 2.167825 9.464198 46 H 7.385034 4.054603 8.914280 2.150503 7.038677 47 H 10.766856 5.078062 13.253003 3.414164 10.800320 48 H 9.432305 5.912273 11.204642 3.415024 8.768759 26 27 28 29 30 26 C 0.000000 27 C 2.419316 0.000000 28 C 1.387596 2.794387 0.000000 29 C 2.795000 1.388569 2.431902 0.000000 30 C 2.418719 2.418194 1.406746 1.405480 0.000000 31 C 3.727165 3.727551 2.459282 2.459101 1.431414 32 H 6.830471 6.162011 8.101235 7.544168 8.420705 33 H 5.762830 4.986698 6.863963 6.224394 7.069914 34 H 7.124999 6.545842 8.342183 7.851888 8.670811 35 H 6.281161 4.737804 7.227298 5.928528 7.082560 36 H 7.726801 6.408327 8.792625 7.654274 8.767816 37 H 6.545546 5.586256 7.650595 6.844119 7.787570 38 H 6.985282 5.305356 7.838046 6.379190 7.580152 39 H 8.874612 7.088215 9.763735 8.165841 9.454575 40 H 11.191481 10.284056 12.431218 11.617672 12.634063 41 H 11.281317 9.555931 12.219565 10.639399 11.933863 42 H 9.210790 8.542892 10.320101 9.726750 10.562022 43 H 2.923669 4.330427 4.262641 5.332605 5.311136 44 H 9.631529 8.157194 10.331003 8.965895 10.030760 45 H 1.084314 3.408971 2.131790 3.879212 3.394003 46 H 3.398153 1.083128 3.877471 2.147247 3.402177 47 H 2.148184 3.878726 1.084344 3.414556 2.162397 48 H 3.879487 2.149733 3.414694 1.084491 2.161057 31 32 33 34 35 31 C 0.000000 32 H 9.823725 0.000000 33 H 8.387715 3.253670 0.000000 34 H 10.031550 2.624046 1.777871 0.000000 35 H 8.327719 3.063801 4.293390 4.775874 0.000000 36 H 10.051741 2.499597 4.737403 4.548895 1.775362 37 H 9.101845 2.477879 4.869434 4.901766 1.773625 38 H 8.746339 4.050666 2.623781 3.475999 3.514981 39 H 10.604970 4.337605 4.557020 4.591913 3.575970 40 H 13.993986 4.507321 6.160140 4.655571 6.452138 41 H 13.081590 5.824205 6.625670 6.123110 5.580654 42 H 11.829133 4.955061 3.583812 2.554966 6.889503 43 H 6.648263 5.159981 4.728592 5.470269 5.943844 44 H 11.000544 7.016784 4.781342 5.205364 7.183631 45 H 4.589098 6.863160 5.955792 7.141321 6.745337 46 H 4.603489 5.597705 4.512123 6.046556 3.879807 47 H 2.682119 8.977719 7.744971 9.176997 8.246596 48 H 2.681879 8.071730 6.718255 8.374506 6.142214 36 37 38 39 40 36 H 0.000000 37 H 1.771269 0.000000 38 H 4.018323 4.842907 0.000000 39 H 3.204644 4.742714 2.431687 0.000000 40 H 4.946079 6.149124 6.083052 4.956941 0.000000 41 H 4.552199 6.317601 4.791834 2.498884 4.304691 42 H 6.470814 7.231359 4.532159 5.384935 4.753060 43 H 6.824810 5.582149 6.726732 8.406238 9.394403 44 H 7.345377 8.397914 3.696817 4.731278 7.237550 45 H 8.035295 6.758004 7.507746 9.376906 11.227802 46 H 5.580298 4.973391 4.404394 6.075692 9.533692 47 H 9.777319 8.564711 8.864409 10.818961 13.331019 48 H 7.900471 7.255754 6.465500 8.140117 11.959580 41 42 43 44 45 41 H 0.000000 42 H 6.276821 0.000000 43 H 10.537934 7.688358 0.000000 44 H 5.902514 4.174104 9.358822 0.000000 45 H 11.717029 9.250621 2.259538 10.103165 0.000000 46 H 8.541675 8.003165 4.804618 7.423845 4.302859 47 H 13.268527 11.125316 4.709135 11.250069 2.453093 48 H 10.584052 10.132426 6.354169 8.935436 4.963677 46 47 48 46 H 0.000000 47 H 4.961814 0.000000 48 H 2.478354 4.310907 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689321 0.0620893 0.0589336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2080603488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= 0.000046 -0.000171 -0.000048 Rot= 1.000000 -0.000128 -0.000010 0.000011 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2954. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2527 975. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2462. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3098 360. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -1795.44381383 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013413 0.000015911 -0.000060406 2 9 0.000004451 0.000001518 -0.000013526 3 9 -0.000042469 -0.000005330 -0.000008091 4 8 0.000003891 0.000016624 -0.000024821 5 7 -0.000007807 0.000059490 0.000120092 6 7 0.000007317 0.000003067 0.000032604 7 7 0.000022893 0.000035394 -0.000025641 8 7 0.000059175 -0.000010631 -0.000011063 9 7 -0.000052007 -0.000017275 0.000023106 10 6 -0.000038881 -0.000064568 0.000069262 11 6 -0.000002242 0.000046657 -0.000035369 12 6 -0.000009992 -0.000021628 -0.000050564 13 6 0.000007151 0.000018958 -0.000084339 14 6 -0.000002573 -0.000006420 -0.000010066 15 6 0.000007873 -0.000023403 0.000054732 16 6 0.000017096 -0.000015020 0.000058859 17 6 0.000021568 0.000007449 0.000020997 18 6 -0.000005344 0.000012643 -0.000007686 19 6 -0.000045821 -0.000000308 -0.000034930 20 6 -0.000045078 -0.000010131 0.000006855 21 6 -0.000012720 -0.000080381 -0.000031037 22 6 0.000010174 -0.000020715 0.000009206 23 6 0.000085386 0.000012632 0.000019456 24 6 0.000009992 -0.000006467 -0.000007993 25 6 -0.000037336 -0.000003342 -0.000016986 26 6 0.000010862 0.000019772 -0.000032445 27 6 -0.000005310 -0.000004173 0.000001188 28 6 -0.000053049 -0.000009504 -0.000014300 29 6 0.000013041 -0.000006296 0.000032667 30 6 -0.000004417 -0.000001906 0.000000086 31 6 0.000072483 0.000035407 -0.000036830 32 1 0.000006125 -0.000019577 0.000018186 33 1 0.000002853 0.000006127 -0.000007412 34 1 -0.000010911 -0.000001196 0.000009606 35 1 -0.000004359 0.000003531 0.000008397 36 1 -0.000005280 -0.000001236 -0.000010840 37 1 0.000001248 -0.000005162 -0.000009336 38 1 0.000005240 0.000016583 -0.000000948 39 1 0.000007729 0.000005971 0.000005323 40 1 0.000006866 -0.000003047 0.000003696 41 1 0.000003667 0.000004326 0.000003738 42 1 -0.000001424 0.000007899 0.000021804 43 1 0.000013006 -0.000003556 -0.000005135 44 1 -0.000002150 0.000009010 0.000005893 45 1 -0.000004231 -0.000006826 0.000021292 46 1 -0.000000736 0.000003678 -0.000003392 47 1 0.000008358 -0.000000526 0.000003996 48 1 -0.000000899 0.000005981 -0.000007881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120092 RMS 0.000027681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060983 RMS 0.000012734 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= -2.29D-07 DEPred=-1.98D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.25D-02 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00070 0.00242 0.00351 0.00424 0.00649 Eigenvalues --- 0.00721 0.00958 0.01177 0.01459 0.01573 Eigenvalues --- 0.01627 0.01741 0.01748 0.01905 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02110 0.02115 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02366 0.02440 0.02449 0.02898 0.03215 Eigenvalues --- 0.03760 0.04091 0.04830 0.05051 0.05288 Eigenvalues --- 0.05510 0.05547 0.05630 0.05842 0.06135 Eigenvalues --- 0.06873 0.07685 0.08309 0.09370 0.12858 Eigenvalues --- 0.14732 0.15941 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16013 Eigenvalues --- 0.16028 0.16098 0.16107 0.16317 0.17120 Eigenvalues --- 0.17650 0.18963 0.19296 0.21939 0.22274 Eigenvalues --- 0.22620 0.23094 0.23473 0.23725 0.24147 Eigenvalues --- 0.24436 0.24628 0.24827 0.24978 0.25001 Eigenvalues --- 0.25031 0.25337 0.25647 0.25698 0.26243 Eigenvalues --- 0.26925 0.27201 0.28288 0.28522 0.29875 Eigenvalues --- 0.30847 0.32145 0.33193 0.33591 0.34425 Eigenvalues --- 0.34522 0.34660 0.34672 0.34871 0.35138 Eigenvalues --- 0.35279 0.35435 0.35444 0.35529 0.35599 Eigenvalues --- 0.35632 0.35693 0.35786 0.35937 0.36037 Eigenvalues --- 0.37014 0.40018 0.40920 0.41158 0.41794 Eigenvalues --- 0.42407 0.43280 0.43465 0.44991 0.45558 Eigenvalues --- 0.46131 0.46479 0.46725 0.47009 0.47085 Eigenvalues --- 0.47351 0.48061 0.48447 0.49012 0.51127 Eigenvalues --- 0.52195 0.53405 0.54527 0.57172 0.61415 Eigenvalues --- 0.63298 0.70780 1.30299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.30646781D-07. 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: 1.53596 0.36596 -0.72570 -0.50396 0.04534 RFO-DIIS coefs: 0.28240 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00294536 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33833 -0.00005 0.00032 -0.00018 0.00015 3.33847 R2 3.25764 0.00001 -0.00015 0.00008 -0.00008 3.25756 R3 2.57294 -0.00001 0.00002 -0.00001 0.00001 2.57295 R4 2.54965 0.00004 -0.00001 0.00004 0.00003 2.54967 R5 2.67564 0.00004 -0.00013 0.00008 -0.00004 2.67560 R6 1.84890 0.00001 -0.00006 0.00005 -0.00001 1.84889 R7 2.57520 0.00006 -0.00011 0.00008 -0.00003 2.57517 R8 2.75631 0.00000 -0.00004 0.00005 0.00001 2.75632 R9 2.54559 -0.00005 0.00003 -0.00004 -0.00001 2.54558 R10 2.45672 -0.00001 -0.00004 -0.00001 -0.00004 2.45668 R11 2.61756 -0.00002 0.00017 -0.00007 0.00009 2.61765 R12 2.50760 -0.00001 -0.00004 0.00002 -0.00002 2.50758 R13 2.50973 0.00001 0.00006 -0.00003 0.00003 2.50976 R14 2.56836 -0.00002 0.00014 -0.00009 0.00005 2.56841 R15 2.20064 -0.00006 0.00005 -0.00004 0.00001 2.20065 R16 2.97116 -0.00000 0.00000 -0.00004 -0.00004 2.97113 R17 2.93941 -0.00001 -0.00001 0.00005 0.00004 2.93944 R18 2.91503 -0.00002 -0.00004 -0.00000 -0.00004 2.91499 R19 2.90993 0.00002 -0.00009 0.00006 -0.00002 2.90990 R20 2.85848 0.00002 -0.00009 0.00006 -0.00003 2.85844 R21 2.06545 0.00002 -0.00003 0.00003 0.00000 2.06545 R22 2.06319 0.00000 -0.00001 0.00001 0.00000 2.06319 R23 2.05794 0.00001 -0.00002 0.00003 0.00000 2.05794 R24 2.64281 0.00002 -0.00015 0.00007 -0.00008 2.64273 R25 2.64678 -0.00003 0.00012 -0.00007 0.00005 2.64683 R26 2.06117 -0.00001 0.00004 -0.00003 0.00002 2.06119 R27 2.06473 0.00001 -0.00000 0.00001 0.00001 2.06474 R28 2.06591 0.00000 0.00001 -0.00000 0.00001 2.06592 R29 2.62243 0.00002 0.00005 -0.00000 0.00005 2.62248 R30 2.63603 0.00002 -0.00007 0.00004 -0.00003 2.63600 R31 2.04668 0.00000 -0.00001 0.00001 -0.00000 2.04668 R32 2.59819 -0.00000 -0.00002 0.00001 -0.00001 2.59817 R33 2.78595 -0.00000 -0.00006 0.00003 -0.00003 2.78592 R34 2.62595 -0.00002 -0.00005 -0.00000 -0.00005 2.62590 R35 2.04657 -0.00000 -0.00001 0.00000 -0.00000 2.04657 R36 2.62421 -0.00002 0.00009 -0.00005 0.00005 2.62426 R37 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04222 0.00001 -0.00002 0.00002 -0.00000 2.04222 R39 2.04063 0.00001 -0.00002 0.00001 -0.00001 2.04062 R40 2.65947 -0.00002 0.00005 -0.00003 0.00002 2.65949 R41 2.65835 -0.00001 -0.00004 0.00003 -0.00001 2.65833 R42 2.04315 0.00001 -0.00001 0.00000 -0.00000 2.04315 R43 2.62218 -0.00002 0.00009 -0.00007 0.00002 2.62219 R44 2.04906 0.00002 -0.00006 0.00006 -0.00001 2.04905 R45 2.62402 0.00000 0.00002 -0.00001 0.00001 2.62403 R46 2.04682 0.00000 0.00001 -0.00001 0.00000 2.04682 R47 2.65836 -0.00001 -0.00004 0.00002 -0.00002 2.65835 R48 2.04911 0.00001 -0.00005 0.00003 -0.00001 2.04910 R49 2.65597 -0.00001 0.00003 -0.00002 0.00000 2.65598 R50 2.04939 0.00001 -0.00005 0.00004 -0.00002 2.04938 R51 2.70498 0.00003 -0.00004 0.00004 -0.00000 2.70498 A1 1.55790 0.00002 -0.00007 0.00004 -0.00003 1.55787 A2 1.87537 0.00001 0.00003 0.00004 0.00007 1.87543 A3 2.10146 -0.00002 -0.00015 0.00006 -0.00008 2.10138 A4 1.90665 0.00001 0.00002 -0.00002 0.00000 1.90665 A5 2.27497 0.00001 0.00013 -0.00005 0.00008 2.27505 A6 1.96249 0.00002 -0.00002 0.00005 0.00002 1.96251 A7 1.79295 -0.00000 0.00003 -0.00002 0.00001 1.79296 A8 1.79299 0.00004 -0.00008 0.00004 -0.00004 1.79295 A9 1.87066 0.00000 0.00012 -0.00009 0.00003 1.87069 A10 1.90419 -0.00001 -0.00001 0.00009 0.00008 1.90428 A11 1.93056 -0.00000 -0.00003 0.00003 -0.00000 1.93055 A12 1.91926 0.00001 -0.00006 -0.00000 -0.00006 1.91920 A13 1.91021 -0.00000 -0.00002 -0.00001 -0.00003 1.91018 A14 1.92813 -0.00000 -0.00000 -0.00002 -0.00002 1.92811 A15 1.94567 -0.00001 0.00010 -0.00008 0.00002 1.94569 A16 1.97964 0.00001 -0.00002 0.00003 0.00001 1.97965 A17 1.85157 0.00001 -0.00012 0.00010 -0.00002 1.85155 A18 1.91830 0.00001 -0.00004 0.00006 0.00002 1.91832 A19 1.89484 -0.00000 -0.00008 0.00003 -0.00004 1.89479 A20 1.86928 -0.00001 0.00016 -0.00015 0.00001 1.86930 A21 1.95447 0.00001 -0.00018 0.00022 0.00004 1.95451 A22 1.88930 -0.00001 -0.00008 0.00003 -0.00005 1.88925 A23 1.87310 -0.00000 0.00024 -0.00021 0.00003 1.87313 A24 1.89731 0.00000 -0.00006 0.00006 0.00000 1.89731 A25 1.94226 -0.00000 0.00015 -0.00014 0.00001 1.94227 A26 1.90627 0.00001 -0.00008 0.00004 -0.00004 1.90623 A27 2.14576 -0.00004 0.00023 -0.00020 0.00003 2.14580 A28 2.10986 0.00003 -0.00014 0.00013 -0.00001 2.10985 A29 2.02755 0.00002 -0.00010 0.00007 -0.00002 2.02753 A30 1.92881 -0.00001 0.00017 -0.00010 0.00007 1.92888 A31 1.93231 0.00001 -0.00001 0.00002 0.00001 1.93231 A32 1.91778 0.00001 -0.00004 0.00005 0.00001 1.91779 A33 1.89907 0.00000 -0.00005 0.00001 -0.00004 1.89903 A34 1.89554 -0.00000 -0.00007 0.00002 -0.00005 1.89549 A35 1.88946 -0.00001 -0.00001 0.00000 -0.00001 1.88945 A36 1.97870 -0.00001 -0.00001 -0.00001 -0.00002 1.97868 A37 2.10644 0.00001 -0.00024 0.00010 -0.00015 2.10629 A38 2.19741 -0.00000 0.00025 -0.00008 0.00017 2.19758 A39 2.08126 -0.00000 -0.00001 -0.00002 -0.00002 2.08123 A40 2.04050 0.00002 -0.00008 0.00007 -0.00001 2.04049 A41 2.16143 -0.00001 0.00009 -0.00005 0.00004 2.16146 A42 2.13348 -0.00001 0.00005 -0.00005 -0.00000 2.13347 A43 2.05962 -0.00000 0.00012 -0.00006 0.00006 2.05968 A44 2.09007 0.00002 -0.00017 0.00011 -0.00006 2.09001 A45 1.99858 -0.00001 -0.00005 -0.00000 -0.00006 1.99852 A46 2.07736 0.00000 -0.00003 0.00002 -0.00001 2.07735 A47 2.20724 0.00001 0.00008 -0.00001 0.00007 2.20731 A48 2.04641 -0.00001 0.00002 -0.00003 -0.00001 2.04639 A49 2.11154 -0.00000 -0.00005 -0.00000 -0.00005 2.11149 A50 2.12524 0.00001 0.00003 0.00003 0.00006 2.12531 A51 2.06726 -0.00000 0.00002 -0.00001 0.00001 2.06727 A52 2.12072 -0.00000 -0.00003 0.00000 -0.00002 2.12070 A53 2.09520 0.00000 0.00001 0.00000 0.00002 2.09522 A54 1.92920 -0.00002 0.00001 0.00001 0.00002 1.92922 A55 2.14346 0.00002 -0.00009 0.00006 -0.00003 2.14344 A56 2.21050 0.00000 0.00008 -0.00007 0.00001 2.21051 A57 1.92709 -0.00002 0.00015 -0.00007 0.00008 1.92717 A58 2.10402 0.00002 -0.00026 0.00012 -0.00014 2.10388 A59 2.25207 -0.00000 0.00011 -0.00005 0.00006 2.25213 A60 2.06873 -0.00001 0.00008 -0.00005 0.00003 2.06876 A61 2.08422 -0.00001 -0.00001 -0.00002 -0.00002 2.08419 A62 2.13024 0.00002 -0.00007 0.00006 -0.00001 2.13023 A63 2.12471 -0.00001 0.00014 -0.00008 0.00006 2.12476 A64 2.08903 0.00001 -0.00005 0.00006 0.00000 2.08903 A65 2.06945 -0.00000 -0.00008 0.00002 -0.00006 2.06939 A66 2.00296 -0.00002 0.00001 -0.00000 0.00001 2.00296 A67 2.12312 0.00002 0.00002 0.00001 0.00003 2.12315 A68 2.15711 0.00001 -0.00003 -0.00001 -0.00004 2.15707 A69 2.11122 0.00000 0.00003 -0.00001 0.00002 2.11124 A70 2.10090 -0.00000 0.00012 -0.00003 0.00009 2.10099 A71 2.07106 0.00000 -0.00014 0.00004 -0.00010 2.07095 A72 2.11158 -0.00001 0.00011 -0.00005 0.00006 2.11164 A73 2.07514 0.00001 -0.00003 0.00003 -0.00000 2.07514 A74 2.09646 0.00000 -0.00008 0.00002 -0.00006 2.09640 A75 2.09258 0.00002 -0.00002 0.00004 0.00002 2.09260 A76 2.09779 -0.00001 -0.00002 -0.00002 -0.00004 2.09775 A77 2.09282 -0.00001 0.00004 -0.00002 0.00002 2.09284 A78 2.09219 0.00001 -0.00007 0.00004 -0.00002 2.09217 A79 2.09870 -0.00001 0.00004 -0.00003 0.00000 2.09870 A80 2.09229 -0.00000 0.00003 -0.00001 0.00002 2.09231 A81 2.08935 -0.00002 0.00003 -0.00005 -0.00001 2.08933 A82 2.09627 0.00001 -0.00003 0.00004 0.00001 2.09628 A83 2.09756 0.00001 -0.00000 0.00001 0.00001 2.09757 A84 3.14148 -0.00000 0.00037 -0.00036 0.00002 3.14150 A85 3.14116 0.00001 -0.00043 0.00055 0.00012 3.14128 D1 0.00679 -0.00000 -0.00009 -0.00000 -0.00010 0.00669 D2 3.11206 -0.00000 0.00001 -0.00006 -0.00005 3.11201 D3 -0.00363 0.00000 0.00016 0.00003 0.00019 -0.00344 D4 3.13496 0.00000 0.00058 0.00003 0.00061 3.13557 D5 -2.80093 0.00000 0.00060 -0.00015 0.00045 -2.80048 D6 -0.72342 0.00001 0.00059 -0.00015 0.00044 -0.72298 D7 1.40095 0.00000 0.00057 -0.00010 0.00047 1.40142 D8 3.12490 -0.00002 -0.00005 -0.00010 -0.00016 3.12474 D9 -0.00251 -0.00000 -0.00034 0.00030 -0.00003 -0.00255 D10 -0.98608 0.00000 -0.00036 -0.00017 -0.00053 -0.98661 D11 1.10522 0.00000 -0.00060 0.00006 -0.00054 1.10468 D12 -3.12247 0.00000 -0.00060 0.00001 -0.00059 -3.12306 D13 2.13795 -0.00001 -0.00001 -0.00067 -0.00068 2.13726 D14 -2.05395 -0.00001 -0.00025 -0.00044 -0.00069 -2.05464 D15 0.00155 -0.00001 -0.00025 -0.00049 -0.00075 0.00081 D16 -0.00204 -0.00001 0.00021 -0.00037 -0.00015 -0.00219 D17 -3.13839 0.00001 0.00005 -0.00001 0.00004 -3.13835 D18 -3.12759 0.00001 -0.00010 0.00009 -0.00001 -3.12760 D19 0.01925 0.00002 -0.00027 0.00045 0.00018 0.01943 D20 -0.00795 0.00000 0.00000 -0.00003 -0.00003 -0.00797 D21 -3.11097 0.00000 -0.00010 0.00003 -0.00007 -3.11104 D22 0.00516 0.00000 0.00013 0.00005 0.00018 0.00534 D23 -3.13416 -0.00000 -0.00012 -0.00006 -0.00018 -3.13433 D24 0.00638 0.00001 0.00036 -0.00015 0.00021 0.00659 D25 -3.13923 -0.00000 0.00005 -0.00013 -0.00008 -3.13931 D26 0.00552 0.00001 0.00001 0.00025 0.00026 0.00578 D27 -3.14157 0.00000 0.00018 -0.00012 0.00006 -3.14151 D28 -0.00759 -0.00002 -0.00024 -0.00006 -0.00030 -0.00789 D29 3.13811 0.00000 0.00008 -0.00008 -0.00000 3.13810 D30 -0.92819 -0.00001 -0.00020 0.00015 -0.00005 -0.92824 D31 1.24828 0.00000 -0.00020 0.00019 -0.00000 1.24828 D32 -2.98780 -0.00000 -0.00009 0.00010 0.00001 -2.98780 D33 -2.99596 0.00000 -0.00023 0.00009 -0.00014 -2.99609 D34 -0.81949 0.00001 -0.00022 0.00013 -0.00009 -0.81957 D35 1.22761 0.00000 -0.00012 0.00004 -0.00008 1.22754 D36 1.16615 -0.00000 -0.00018 0.00013 -0.00005 1.16610 D37 -2.94056 0.00000 -0.00017 0.00017 -0.00000 -2.94056 D38 -0.89346 -0.00000 -0.00007 0.00007 0.00001 -0.89346 D39 1.14774 -0.00001 -0.00037 -0.00002 -0.00039 1.14735 D40 -0.93887 -0.00000 -0.00012 -0.00023 -0.00035 -0.93921 D41 -3.03896 -0.00001 -0.00008 -0.00023 -0.00031 -3.03928 D42 -3.08845 -0.00001 -0.00026 -0.00007 -0.00033 -3.08879 D43 1.10813 0.00000 -0.00001 -0.00028 -0.00030 1.10784 D44 -0.99197 -0.00001 0.00003 -0.00029 -0.00026 -0.99223 D45 -0.97811 -0.00000 -0.00032 -0.00011 -0.00043 -0.97854 D46 -3.06471 0.00001 -0.00008 -0.00031 -0.00039 -3.06510 D47 1.11837 -0.00000 -0.00004 -0.00032 -0.00035 1.11802 D48 -3.10221 0.00000 -0.00040 0.00000 -0.00039 -3.10260 D49 0.04397 0.00000 -0.00022 -0.00016 -0.00038 0.04358 D50 1.12373 -0.00000 -0.00051 0.00010 -0.00041 1.12332 D51 -2.01328 -0.00000 -0.00034 -0.00006 -0.00040 -2.01368 D52 -0.99199 -0.00001 -0.00043 0.00013 -0.00030 -0.99229 D53 2.15418 -0.00001 -0.00026 -0.00004 -0.00029 2.15389 D54 1.12810 0.00000 -0.00045 0.00034 -0.00011 1.12799 D55 -0.97730 0.00000 -0.00050 0.00039 -0.00011 -0.97741 D56 -3.06352 -0.00000 -0.00046 0.00034 -0.00012 -3.06364 D57 -1.08233 -0.00001 -0.00047 0.00032 -0.00015 -1.08248 D58 3.09546 -0.00000 -0.00052 0.00036 -0.00016 3.09531 D59 1.00924 -0.00001 -0.00048 0.00031 -0.00016 1.00908 D60 -3.12168 0.00001 -0.00060 0.00044 -0.00015 -3.12183 D61 1.05611 0.00001 -0.00064 0.00049 -0.00016 1.05596 D62 -1.03011 0.00000 -0.00060 0.00044 -0.00016 -1.03027 D63 1.96144 0.00000 0.00052 -0.00010 0.00042 1.96187 D64 -1.22132 0.00001 0.00063 -0.00016 0.00047 -1.22084 D65 -2.13057 -0.00000 0.00060 -0.00013 0.00047 -2.13010 D66 0.96985 -0.00000 0.00071 -0.00019 0.00052 0.97037 D67 -0.07529 -0.00000 0.00058 -0.00014 0.00043 -0.07486 D68 3.02513 -0.00000 0.00069 -0.00021 0.00048 3.02562 D69 -0.00160 -0.00000 0.00002 -0.00003 -0.00000 -0.00161 D70 3.14112 -0.00000 0.00008 -0.00008 -0.00000 3.14111 D71 3.13561 0.00000 -0.00014 0.00013 -0.00001 3.13560 D72 -0.00486 0.00000 -0.00009 0.00007 -0.00001 -0.00487 D73 -3.14148 0.00000 -0.00009 0.00010 0.00001 -3.14147 D74 0.00755 -0.00000 -0.00010 0.00008 -0.00002 0.00752 D75 0.00439 -0.00000 0.00007 -0.00006 0.00001 0.00441 D76 -3.12976 -0.00000 0.00006 -0.00007 -0.00001 -3.12978 D77 -3.13859 -0.00000 0.00010 -0.00010 0.00000 -3.13858 D78 0.00313 -0.00000 0.00012 -0.00010 0.00002 0.00315 D79 0.00191 -0.00000 0.00005 -0.00004 0.00000 0.00191 D80 -3.13956 -0.00000 0.00006 -0.00004 0.00002 -3.13954 D81 -0.00111 0.00000 -0.00002 0.00001 -0.00001 -0.00112 D82 -3.14132 -0.00000 0.00001 -0.00000 0.00000 -3.14132 D83 3.13292 0.00000 -0.00000 0.00003 0.00002 3.13294 D84 -0.00729 0.00000 0.00002 0.00001 0.00003 -0.00725 D85 0.00010 -0.00000 -0.00020 -0.00005 -0.00025 -0.00015 D86 -3.13816 -0.00000 -0.00066 -0.00006 -0.00072 -3.13888 D87 3.13921 -0.00000 0.00007 0.00007 0.00014 3.13935 D88 0.00095 0.00000 -0.00039 0.00006 -0.00033 0.00062 D89 -3.07551 -0.00001 -0.00521 -0.00009 -0.00529 -3.08080 D90 0.06656 -0.00001 -0.00522 -0.00008 -0.00530 0.06126 D91 0.06866 -0.00001 -0.00549 -0.00021 -0.00569 0.06296 D92 -3.07246 -0.00001 -0.00550 -0.00020 -0.00570 -3.07816 D93 -3.14135 0.00000 0.00002 -0.00002 -0.00000 -3.14136 D94 0.00175 -0.00000 0.00001 -0.00001 0.00000 0.00175 D95 0.00011 0.00000 -0.00000 -0.00002 -0.00002 0.00009 D96 -3.13997 -0.00000 -0.00001 -0.00001 -0.00001 -3.13999 D97 3.14099 -0.00000 -0.00003 0.00003 0.00001 3.14100 D98 -0.00212 0.00000 -0.00002 0.00002 -0.00000 -0.00212 D99 -0.00196 -0.00000 -0.00005 0.00005 -0.00001 -0.00197 D100 3.13811 0.00000 -0.00005 0.00003 -0.00001 3.13810 D101 -3.13830 -0.00000 -0.00029 -0.00001 -0.00031 -3.13860 D102 0.00815 -0.00000 -0.00070 -0.00001 -0.00071 0.00745 D103 0.00283 -0.00000 -0.00028 -0.00002 -0.00030 0.00253 D104 -3.13391 -0.00000 -0.00069 -0.00001 -0.00070 -3.13461 D105 3.13901 0.00000 0.00022 0.00002 0.00024 3.13924 D106 -0.00080 -0.00000 0.00019 -0.00001 0.00018 -0.00062 D107 -0.00213 0.00000 0.00021 0.00003 0.00023 -0.00189 D108 3.14125 0.00000 0.00017 0.00000 0.00017 3.14143 D109 -0.00165 0.00000 0.00015 0.00002 0.00017 -0.00148 D110 -3.14081 -0.00000 -0.00002 -0.00001 -0.00003 -3.14084 D111 3.13517 0.00000 0.00055 0.00001 0.00056 3.13573 D112 -0.00399 0.00000 0.00038 -0.00002 0.00036 -0.00363 D113 0.00026 -0.00000 -0.00000 -0.00003 -0.00003 0.00023 D114 -3.14037 -0.00000 -0.00009 -0.00001 -0.00010 -3.14047 D115 3.14005 -0.00000 0.00003 -0.00000 0.00003 3.14007 D116 -0.00059 0.00000 -0.00005 0.00002 -0.00004 -0.00063 D117 -0.00027 -0.00000 0.00006 -0.00002 0.00004 -0.00023 D118 -3.14113 -0.00000 -0.00003 -0.00003 -0.00006 -3.14119 D119 3.13890 0.00000 0.00023 0.00001 0.00023 3.13913 D120 -0.00196 0.00000 0.00014 0.00000 0.00014 -0.00182 D121 0.00096 0.00000 -0.00013 0.00003 -0.00010 0.00085 D122 -3.14137 0.00000 -0.00005 0.00004 -0.00001 -3.14138 D123 -3.14159 -0.00000 -0.00005 0.00001 -0.00004 3.14156 D124 -0.00073 0.00000 0.00004 0.00002 0.00005 -0.00068 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.019497 0.000006 NO RMS Displacement 0.002945 0.000004 NO Predicted change in Energy=-1.563012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764350 -1.777484 2.574007 2 9 0 -3.578655 -1.137454 1.743533 3 9 0 -7.048943 -1.130493 -1.421716 4 8 0 -0.882072 0.272329 -1.280106 5 7 0 -2.122471 2.065082 0.709548 6 7 0 1.551251 -1.020783 0.241351 7 7 0 -1.799930 2.769632 -0.411426 8 7 0 -3.444597 3.821531 0.731997 9 7 0 8.666528 1.000241 -1.656850 10 6 0 -1.573635 -0.217985 -0.146082 11 6 0 -0.893466 -1.575600 0.261633 12 6 0 -1.443547 0.810463 1.013621 13 6 0 -3.058376 -0.467885 -0.481557 14 6 0 -0.818271 -2.548630 -0.929463 15 6 0 0.479650 -1.400915 0.871605 16 6 0 -3.987849 -0.910641 0.464892 17 6 0 -3.547026 -0.262309 -1.778000 18 6 0 2.665942 -0.991967 1.063189 19 6 0 -5.327212 -1.140832 0.183848 20 6 0 -4.883742 -0.479265 -2.112502 21 6 0 -3.103068 2.708897 1.371745 22 6 0 2.426313 -1.371483 2.362758 23 6 0 -5.751663 -0.915105 -1.119907 24 6 0 3.960838 -0.571442 0.497682 25 6 0 -2.624016 3.807939 -0.351391 26 6 0 5.143072 -0.589911 1.260960 27 6 0 4.029664 -0.137654 -0.838724 28 6 0 6.352788 -0.187195 0.713367 29 6 0 5.234552 0.266995 -1.397870 30 6 0 6.407602 0.245644 -0.624000 31 6 0 7.653182 0.661591 -1.193617 32 1 0 -1.533208 -2.015855 1.030747 33 1 0 -0.385155 1.024784 1.174530 34 1 0 -1.875118 0.423390 1.935506 35 1 0 -0.169633 -2.148385 -1.709701 36 1 0 -1.811438 -2.720858 -1.351073 37 1 0 -0.414876 -3.509667 -0.599544 38 1 0 -1.073183 1.229376 -1.349258 39 1 0 -2.850082 0.069954 -2.537529 40 1 0 -6.007760 -1.482154 0.954070 41 1 0 -5.249134 -0.316616 -3.119831 42 1 0 -3.524221 2.341345 2.296643 43 1 0 3.115739 -1.432336 3.191652 44 1 0 -2.625297 4.575916 -1.112426 45 1 0 5.124891 -0.924993 2.292037 46 1 0 3.123025 -0.121443 -1.431101 47 1 0 7.256227 -0.207154 1.312689 48 1 0 5.273626 0.600200 -2.429156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467776 0.000000 3 F 8.799543 4.696993 0.000000 4 O 4.665471 4.289690 6.325999 0.000000 5 N 5.155119 3.666856 6.246928 2.951487 0.000000 6 N 2.575479 5.346598 8.760204 3.147702 4.820582 7 N 6.013701 4.803440 6.616932 2.798856 1.362721 8 N 7.242734 5.062875 6.492482 4.817876 2.198553 9 N 9.384047 12.887082 15.861001 9.583713 11.096677 10 C 3.911150 2.904510 5.695517 1.415866 2.499144 11 C 2.852400 3.098103 6.397006 2.406642 3.868545 12 C 3.742604 2.980913 6.412382 2.421988 1.458583 13 C 5.066040 2.381185 4.153020 2.433495 2.951367 14 C 3.920926 4.093416 6.408955 2.843383 5.066916 15 C 1.766644 4.159268 7.874780 3.046947 4.337099 16 C 5.270975 1.361546 3.602488 3.753703 3.520571 17 C 6.310601 3.628784 3.625480 2.763280 3.692424 18 C 2.552579 6.283234 10.028605 4.435975 5.692056 19 C 6.574596 2.343092 2.354209 4.888707 4.563399 20 C 7.453166 4.123769 2.364186 4.155857 4.697051 21 C 6.044003 3.893434 6.173676 4.231076 1.347061 22 C 1.723829 6.041346 10.205920 5.188255 5.935867 23 C 7.539703 3.601485 1.349228 5.014836 5.039787 24 C 3.997899 7.662667 11.189812 5.227451 6.633460 25 C 7.157928 5.454994 6.716672 4.049373 2.101117 26 C 4.723095 8.752212 12.495368 6.595668 7.755074 27 C 4.999805 8.096554 11.138274 4.948541 6.715502 28 C 6.100954 10.029845 13.603484 7.518530 8.769423 29 C 6.319684 9.461158 12.362758 6.117759 7.861305 30 C 6.794600 10.355845 13.550229 7.319190 8.823314 31 C 8.221927 11.748089 14.812700 8.544564 10.057596 32 H 2.777993 2.337415 6.100965 3.316595 4.135752 33 H 3.336556 3.898395 7.469390 2.615024 2.077665 34 H 3.495471 2.318432 6.360343 3.368845 2.063809 35 H 4.400006 4.956636 6.960168 2.559682 5.236377 36 H 4.788621 3.899591 5.474094 3.134952 5.219973 37 H 3.802955 4.596402 7.095582 3.871037 5.975569 38 H 5.273495 4.630836 6.425258 0.978390 2.457253 39 H 6.527247 4.507344 4.507387 2.344171 3.879880 40 H 6.969425 2.577328 2.617649 5.860241 5.266701 41 H 8.409275 5.207358 2.604861 4.775215 5.487499 42 H 5.952606 3.522916 6.188984 4.904581 2.135438 43 H 2.455533 6.855576 11.166693 6.235783 6.769905 44 H 8.089819 6.458173 7.226853 4.646269 3.142724 45 H 4.452029 8.723400 12.729353 7.090654 7.998067 46 H 4.934239 7.484858 10.221898 4.027239 6.072767 47 H 6.797156 10.883280 14.593404 8.554788 9.668858 48 H 7.142730 9.939501 12.484228 6.270601 8.166982 6 7 8 9 10 6 N 0.000000 7 N 5.101351 0.000000 8 N 6.974757 2.262485 0.000000 9 N 7.636418 10.687777 12.662766 0.000000 10 C 3.249539 3.007902 4.537534 10.422448 0.000000 11 C 2.506965 4.489513 5.988199 10.085089 1.572253 12 C 3.594257 2.448695 3.626298 10.458540 1.555487 13 C 4.698612 3.474208 4.474479 11.874767 1.542547 14 C 3.052828 5.432856 7.087806 10.153078 2.572191 15 C 1.300019 4.923019 6.533999 8.898517 2.578951 16 C 5.544703 4.370278 4.770736 12.972530 2.584859 17 C 5.535837 3.756665 4.794614 12.279235 2.561131 18 C 1.385201 6.022302 7.785765 6.882917 4.476091 19 C 6.879752 5.299792 5.335705 14.275754 3.879413 20 C 6.873355 4.791543 5.353425 13.638416 3.859001 21 C 6.070502 2.209424 1.328109 12.272542 3.634502 22 C 2.321442 6.534988 8.005896 7.792471 4.860496 23 C 7.429451 5.449351 5.584606 14.554762 4.346289 24 C 2.464492 6.721287 8.613569 5.408856 5.582987 25 C 6.410988 1.326953 1.359143 11.707424 4.165756 26 C 3.758515 7.892319 9.668955 4.843237 6.872572 27 C 2.844119 6.528328 8.602726 4.844032 5.646518 28 C 4.896164 8.744987 10.585792 3.518711 7.972940 29 C 4.232271 7.531282 9.617624 3.518975 6.939278 30 C 5.092820 8.589488 10.568422 2.595947 8.008964 31 C 6.490229 9.716841 11.698458 1.164534 9.327654 32 H 3.335746 5.005186 6.149613 10.970626 2.149162 33 H 2.967295 2.749789 4.168670 9.484213 2.168173 34 H 4.086050 3.319427 3.931801 11.151864 2.198923 35 H 2.835407 5.341374 7.233752 9.380533 2.853518 36 H 4.090690 5.570327 7.057566 11.123303 2.787996 37 H 3.281357 6.432990 8.043549 10.194561 3.519023 38 H 3.805379 1.944242 4.083441 9.747260 1.947547 39 H 5.318235 3.593243 5.011744 11.587638 2.726031 40 H 7.606542 6.135804 5.894759 15.110060 4.740245 41 H 7.618309 5.362591 5.934407 14.054184 4.728869 42 H 6.425617 3.238865 2.155321 12.885769 4.040033 43 H 3.364710 7.402872 8.757342 7.761228 5.882631 44 H 7.113319 2.106013 2.154588 11.856946 5.002130 45 H 4.121333 8.301332 9.919644 5.642999 7.163416 46 H 2.465032 5.799443 7.959880 5.660350 4.870237 47 H 5.861443 9.687509 11.448806 3.502130 8.949558 48 H 4.859555 7.668955 9.817193 3.502610 7.264079 11 12 13 14 15 11 C 0.000000 12 C 2.561517 0.000000 13 C 2.542872 2.545075 0.000000 14 C 1.539855 3.930656 3.090015 0.000000 15 C 1.512623 2.934118 3.901182 2.499138 0.000000 16 C 3.171544 3.120381 1.398470 3.830596 4.512685 17 C 3.595305 3.656311 1.400644 3.659697 4.952872 18 C 3.694929 4.487662 5.952203 4.305067 2.232446 19 C 4.455691 4.424809 2.458300 4.853032 5.853230 20 C 4.770825 4.824001 2.447871 4.712740 6.206473 21 C 4.946878 2.546824 3.678134 6.177172 5.475086 22 C 3.934123 4.642939 6.244072 4.769876 2.452326 23 C 5.093818 5.107778 2.803799 5.200291 6.559831 24 C 4.962692 5.602073 7.087947 5.365249 3.598126 25 C 5.687978 3.498804 4.299801 6.633314 6.185517 26 C 6.197583 6.738381 8.385405 6.646213 4.749404 27 C 5.245540 5.855438 7.104713 5.415119 4.138074 28 C 7.391882 7.865641 9.490871 7.726535 5.999325 29 C 6.610726 7.120930 8.375699 6.692070 5.526439 30 C 7.576732 8.039986 9.493901 7.753355 6.331557 31 C 8.953657 9.361867 10.794454 9.063157 7.744588 32 H 1.092992 2.827792 2.647530 2.153464 2.110704 33 H 2.802456 1.091796 3.480919 4.169373 2.593004 34 H 2.785938 1.089014 2.834901 4.261206 3.163053 35 H 2.176735 4.218308 3.560513 1.090732 2.764673 36 H 2.180621 4.265835 2.717866 1.092611 3.454219 37 H 2.170551 4.724828 4.031681 1.093237 2.722369 38 H 3.239623 2.428138 2.752198 3.809795 3.776500 39 H 3.790977 3.890677 2.135341 3.683900 4.987260 40 H 5.161802 5.108002 3.433458 5.622799 6.488442 41 H 5.656075 5.730464 3.432607 5.423297 7.065849 42 H 5.138540 2.884259 3.978339 6.453045 5.662705 43 H 4.967823 5.528206 7.248609 5.805699 3.511776 44 H 6.536698 4.482771 5.101517 7.352413 7.021366 45 H 6.384861 6.913069 8.652608 6.952369 4.880819 46 H 4.594793 5.262955 6.263496 4.655823 3.731881 47 H 8.330358 8.764192 10.472743 8.700993 6.895043 48 H 7.071597 7.550983 8.623005 7.019645 6.154811 16 17 18 19 20 16 C 0.000000 17 C 2.375969 0.000000 18 C 6.681130 6.870642 0.000000 19 C 1.387756 2.791007 8.042755 0.000000 20 C 2.762548 1.394910 8.206437 2.430547 0.000000 21 C 3.834877 4.352707 6.860982 4.601992 5.047292 22 C 6.704905 7.352341 1.374894 8.057171 8.617478 23 C 2.371212 2.391580 8.696429 1.389564 1.388700 24 C 7.955988 7.851261 1.474244 9.310777 9.222155 25 C 4.979093 4.410678 7.281743 5.664282 5.156355 26 C 9.171168 9.211971 2.517328 10.539950 10.579674 27 C 8.159500 7.635706 2.491358 9.465895 9.010440 28 C 10.368890 10.208764 3.789837 11.730824 11.590102 29 C 9.482056 8.805723 3.773533 10.771939 10.170913 30 C 10.516087 10.034159 4.286993 11.844020 11.412081 31 C 11.863228 11.253433 5.718391 13.177131 12.622218 32 H 2.750810 3.875493 4.322297 3.984642 4.844296 33 H 4.150766 4.513476 3.659081 5.485916 5.770964 34 H 2.899307 4.129841 4.835844 4.175171 5.123766 35 H 4.565045 3.868944 4.131187 5.585814 5.017074 36 H 3.363239 3.039571 5.372584 4.148871 3.878604 37 H 4.544678 4.663095 4.312185 5.509640 5.607419 38 H 4.045503 2.920418 4.973461 5.105396 4.245275 39 H 3.357174 1.083057 6.672284 3.874025 2.148968 40 H 2.155449 3.873944 8.688227 1.082999 3.416587 41 H 3.846290 2.168094 8.977871 3.405837 1.083825 42 H 3.761074 4.835520 7.137961 4.454238 5.407837 43 H 7.626818 8.393976 2.219594 8.967457 9.645419 44 H 5.869139 4.970009 7.983221 6.454602 5.626330 45 H 9.294121 9.602421 2.749724 10.664779 10.944011 46 H 7.401497 6.680551 2.681086 8.663355 8.043673 47 H 11.297916 11.236800 4.663572 12.668425 12.616848 48 H 9.820035 8.886609 4.640204 11.056074 10.219474 21 22 23 24 25 21 C 0.000000 22 C 6.943030 0.000000 23 C 5.133886 8.900367 0.000000 24 C 7.837306 2.544276 9.852277 0.000000 25 C 2.099186 7.726503 5.716637 7.953628 0.000000 26 C 8.882187 3.034072 11.156592 1.407343 9.070195 27 C 7.991552 3.787157 9.816204 1.406730 7.750914 28 C 9.911308 4.420433 12.264113 2.432199 9.883209 29 C 9.118638 4.971231 11.053123 2.432785 8.682770 30 C 10.025142 5.233210 12.224606 2.812909 9.712590 31 C 11.245864 6.640885 13.497455 4.244322 10.780986 32 H 4.990393 4.226970 4.861309 5.705701 6.084139 33 H 3.203463 3.880508 6.150367 4.679072 3.884184 34 H 2.655039 4.680430 5.114169 6.092241 4.152821 35 H 6.457053 4.891568 5.746989 4.941668 6.583829 36 H 6.210015 5.794125 4.340455 6.430945 6.654685 37 H 7.055700 4.628112 5.956830 5.383674 7.647826 38 H 3.703144 5.726256 5.151658 5.656456 3.170143 39 H 4.723394 7.343767 3.376265 7.484152 4.336224 40 H 5.116307 8.551622 2.165297 10.020510 6.413972 41 H 5.825254 9.491260 2.147188 9.898227 5.618492 42 H 1.080695 7.014152 5.219079 8.230838 3.158062 43 H 7.689957 1.079850 9.873596 2.951746 8.541571 44 H 3.144063 8.542085 6.318666 8.512632 1.081186 45 H 9.041648 2.736179 11.399161 2.167886 9.456951 46 H 7.391279 4.054797 8.915538 2.150496 7.045161 47 H 10.762056 5.078029 13.252318 3.414167 10.793950 48 H 9.437291 5.912459 11.205681 3.415046 8.773794 26 27 28 29 30 26 C 0.000000 27 C 2.419274 0.000000 28 C 1.387606 2.794341 0.000000 29 C 2.795002 1.388574 2.431885 0.000000 30 C 2.418732 2.418184 1.406736 1.405482 0.000000 31 C 3.727178 3.727549 2.459279 2.459106 1.431414 32 H 6.830742 6.161827 8.101460 7.544014 8.420750 33 H 5.759863 4.989498 6.861592 6.226764 7.069889 34 H 7.122976 6.548097 8.340555 7.853869 8.670993 35 H 6.283193 4.736638 7.229073 5.927606 7.083089 36 H 7.728445 6.407334 8.794086 7.653458 8.768204 37 H 6.548072 5.584051 7.652701 6.842261 7.787758 38 H 6.983185 5.307397 7.836207 6.380913 7.579965 39 H 8.874371 7.089426 9.763569 8.166943 9.455009 40 H 11.190681 10.284536 12.430527 11.618120 12.633955 41 H 11.281133 9.556755 12.219441 10.640179 11.934187 42 H 9.207979 8.546178 10.317732 9.729772 10.562350 43 H 2.923581 4.330749 4.262717 5.332992 5.311420 44 H 9.626333 8.159728 10.326023 8.968026 10.029112 45 H 1.084311 3.408972 2.131731 3.879211 3.393967 46 H 3.398124 1.083129 3.877427 2.147215 3.402148 47 H 2.148163 3.878675 1.084337 3.414546 2.162396 48 H 3.879480 2.149731 3.414679 1.084483 2.161065 31 32 33 34 35 31 C 0.000000 32 H 9.823761 0.000000 33 H 8.387783 3.253335 0.000000 34 H 10.031782 2.624006 1.777849 0.000000 35 H 8.328190 3.063814 4.293512 4.776006 0.000000 36 H 10.052104 2.499501 4.737382 4.548840 1.775349 37 H 9.101971 2.477900 4.869238 4.901808 1.773607 38 H 8.746202 4.050627 2.623880 3.475973 3.515052 39 H 10.605409 4.337897 4.557077 4.591679 3.576469 40 H 13.993911 4.506921 6.160116 4.655432 6.451609 41 H 13.081932 5.824330 6.625645 6.122746 5.580786 42 H 11.829533 4.954979 3.584160 2.555096 6.889247 43 H 6.648571 5.159720 4.728899 5.470857 5.943876 44 H 10.998894 7.016929 4.781102 5.205394 7.183540 45 H 4.589040 6.863753 5.950719 7.137602 6.748525 46 H 4.603462 5.597321 4.517796 6.050811 3.876559 47 H 2.682137 8.978032 7.741285 9.174255 8.249038 48 H 2.681905 8.071410 6.722249 8.377713 6.140147 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 4.018629 4.842931 0.000000 39 H 3.205478 4.743385 2.431794 0.000000 40 H 4.945421 6.148567 6.083401 4.956938 0.000000 41 H 4.552651 6.318027 4.792034 2.498792 4.304725 42 H 6.470344 7.231202 4.531739 5.383578 4.752853 43 H 6.824494 5.581551 6.726934 8.406630 9.394014 44 H 7.345898 8.397956 3.696549 4.731294 7.239591 45 H 8.038037 6.762455 7.504429 9.376291 11.226598 46 H 5.577839 4.968732 4.409033 6.077732 9.534768 47 H 9.779412 8.567909 8.861640 10.818432 13.329951 48 H 7.898723 7.252417 6.468696 8.141717 11.960439 41 42 43 44 45 41 H 0.000000 42 H 6.275211 0.000000 43 H 10.538062 7.689654 0.000000 44 H 5.903479 4.174102 9.358615 0.000000 45 H 11.716605 9.245329 2.259069 10.095334 0.000000 46 H 8.543006 8.009200 4.805033 7.430339 4.302897 47 H 13.268130 11.121200 4.709057 11.242929 2.452960 48 H 10.585181 10.137400 6.354617 8.940530 4.963668 46 47 48 46 H 0.000000 47 H 4.961763 0.000000 48 H 2.478299 4.310908 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689050 0.0620896 0.0589356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1865381256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= 0.000069 -0.000170 -0.000001 Rot= 1.000000 -0.000102 -0.000011 0.000009 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1349 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3157 594. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381403 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000025187 0.000010798 -0.000086098 2 9 -0.000002339 0.000004190 -0.000010494 3 9 -0.000032658 -0.000004027 -0.000003555 4 8 0.000009178 0.000016944 -0.000025390 5 7 -0.000005596 0.000040010 0.000117245 6 7 0.000026386 0.000001470 0.000035834 7 7 0.000013899 0.000028489 -0.000055382 8 7 0.000052447 -0.000051718 -0.000040022 9 7 -0.000061826 -0.000016808 0.000029118 10 6 -0.000044024 -0.000065166 0.000083739 11 6 -0.000003035 0.000048046 -0.000044154 12 6 -0.000007018 -0.000015057 -0.000050735 13 6 0.000005539 0.000031064 -0.000125497 14 6 0.000002565 -0.000015233 -0.000025977 15 6 0.000008541 -0.000029785 0.000097877 16 6 -0.000007048 -0.000022932 0.000078314 17 6 0.000024688 0.000010035 0.000030044 18 6 -0.000034747 0.000001296 -0.000023919 19 6 -0.000024467 0.000000870 -0.000016325 20 6 -0.000056821 -0.000016012 0.000017702 21 6 -0.000002766 -0.000056058 -0.000010896 22 6 0.000023682 -0.000010131 0.000025930 23 6 0.000079711 0.000017763 -0.000009608 24 6 0.000026410 -0.000004477 -0.000006058 25 6 -0.000030690 0.000031651 0.000018391 26 6 0.000020274 0.000021109 -0.000035444 27 6 -0.000010128 0.000003654 -0.000019652 28 6 -0.000066918 -0.000014641 -0.000004683 29 6 0.000012888 -0.000011091 0.000050574 30 6 -0.000003971 0.000004098 -0.000009193 31 6 0.000082137 0.000031467 -0.000043591 32 1 0.000014886 -0.000020113 0.000017399 33 1 0.000000813 0.000008778 -0.000008274 34 1 -0.000015180 -0.000004880 0.000006729 35 1 -0.000005890 0.000006902 0.000014420 36 1 -0.000003504 -0.000000420 -0.000008162 37 1 -0.000001519 -0.000003818 -0.000008181 38 1 0.000007945 0.000020875 0.000001332 39 1 0.000013781 0.000004110 0.000009156 40 1 0.000003320 -0.000004208 0.000001382 41 1 0.000000249 0.000004256 0.000003273 42 1 -0.000002892 0.000009365 0.000023411 43 1 0.000017127 0.000000878 -0.000008172 44 1 -0.000001695 0.000007380 0.000002632 45 1 -0.000007834 -0.000009156 0.000022497 46 1 0.000000016 0.000002135 0.000000536 47 1 0.000012378 0.000000512 0.000004283 48 1 -0.000001110 0.000007588 -0.000012358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125497 RMS 0.000031866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079438 RMS 0.000015194 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= -1.97D-07 DEPred=-1.56D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.15D-02 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00057 0.00244 0.00342 0.00370 0.00640 Eigenvalues --- 0.00716 0.00955 0.01182 0.01456 0.01563 Eigenvalues --- 0.01626 0.01734 0.01755 0.01905 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02370 0.02431 0.02444 0.02878 0.03395 Eigenvalues --- 0.03760 0.04447 0.04817 0.05138 0.05260 Eigenvalues --- 0.05511 0.05606 0.05631 0.05846 0.06145 Eigenvalues --- 0.06908 0.07793 0.08333 0.09376 0.12854 Eigenvalues --- 0.14820 0.15968 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16026 0.16100 0.16135 0.16358 0.17132 Eigenvalues --- 0.17703 0.18907 0.19382 0.21926 0.22284 Eigenvalues --- 0.22594 0.23340 0.23499 0.23731 0.24180 Eigenvalues --- 0.24360 0.24655 0.24955 0.24983 0.25002 Eigenvalues --- 0.25189 0.25368 0.25666 0.25713 0.26365 Eigenvalues --- 0.26932 0.27130 0.27959 0.28526 0.30168 Eigenvalues --- 0.30793 0.32258 0.33341 0.33758 0.34425 Eigenvalues --- 0.34523 0.34625 0.34668 0.34871 0.35153 Eigenvalues --- 0.35288 0.35435 0.35445 0.35531 0.35605 Eigenvalues --- 0.35630 0.35672 0.35840 0.35955 0.36039 Eigenvalues --- 0.37063 0.40029 0.40898 0.41149 0.41815 Eigenvalues --- 0.42416 0.43058 0.43485 0.44964 0.45554 Eigenvalues --- 0.46135 0.46451 0.46932 0.47046 0.47060 Eigenvalues --- 0.47637 0.47895 0.48815 0.49285 0.51145 Eigenvalues --- 0.52261 0.53685 0.54619 0.58508 0.61525 Eigenvalues --- 0.64161 0.73148 1.31102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.15479492D-07. 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: 2.04509 -0.81043 -0.14624 -0.24817 0.06963 RFO-DIIS coefs: 0.09012 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00371977 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33847 -0.00007 0.00019 -0.00013 0.00007 3.33854 R2 3.25756 0.00003 -0.00011 0.00005 -0.00006 3.25751 R3 2.57295 -0.00001 0.00001 -0.00001 -0.00000 2.57295 R4 2.54967 0.00003 0.00004 0.00002 0.00005 2.54972 R5 2.67560 0.00004 -0.00006 0.00006 -0.00000 2.67560 R6 1.84889 0.00002 -0.00002 0.00001 -0.00001 1.84888 R7 2.57517 0.00008 -0.00004 0.00007 0.00003 2.57520 R8 2.75632 -0.00000 0.00001 -0.00001 -0.00001 2.75632 R9 2.54558 -0.00005 -0.00002 -0.00002 -0.00004 2.54554 R10 2.45668 -0.00000 -0.00005 0.00001 -0.00004 2.45664 R11 2.61765 -0.00004 0.00013 -0.00007 0.00006 2.61771 R12 2.50758 -0.00000 -0.00004 0.00003 -0.00001 2.50757 R13 2.50976 -0.00001 0.00004 -0.00001 0.00003 2.50980 R14 2.56841 -0.00004 0.00008 -0.00006 0.00002 2.56842 R15 2.20065 -0.00007 0.00002 -0.00002 -0.00001 2.20064 R16 2.97113 0.00001 -0.00004 0.00002 -0.00002 2.97110 R17 2.93944 -0.00002 0.00003 -0.00004 -0.00001 2.93944 R18 2.91499 -0.00000 -0.00005 -0.00001 -0.00006 2.91493 R19 2.90990 0.00002 -0.00003 0.00003 -0.00001 2.90990 R20 2.85844 0.00003 -0.00005 0.00005 -0.00000 2.85844 R21 2.06545 0.00001 0.00000 0.00001 0.00001 2.06546 R22 2.06319 0.00000 0.00000 -0.00001 -0.00001 2.06319 R23 2.05794 0.00001 0.00000 0.00001 0.00001 2.05795 R24 2.64273 0.00005 -0.00011 0.00008 -0.00003 2.64270 R25 2.64683 -0.00004 0.00007 -0.00006 0.00001 2.64685 R26 2.06119 -0.00001 0.00002 -0.00002 0.00001 2.06119 R27 2.06474 0.00001 0.00001 -0.00000 0.00001 2.06475 R28 2.06592 0.00000 0.00001 -0.00000 0.00001 2.06593 R29 2.62248 0.00000 0.00007 -0.00002 0.00005 2.62253 R30 2.63600 0.00003 -0.00004 0.00003 -0.00001 2.63599 R31 2.04668 0.00000 -0.00000 0.00001 0.00000 2.04669 R32 2.59817 0.00000 -0.00002 0.00002 0.00000 2.59817 R33 2.78592 0.00001 -0.00005 0.00002 -0.00002 2.78589 R34 2.62590 -0.00001 -0.00008 0.00002 -0.00005 2.62584 R35 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62426 -0.00003 0.00007 -0.00005 0.00002 2.62428 R37 2.04813 -0.00000 -0.00001 0.00000 -0.00001 2.04813 R38 2.04222 0.00001 -0.00000 0.00001 0.00000 2.04222 R39 2.04062 0.00001 -0.00001 0.00000 -0.00001 2.04061 R40 2.65949 -0.00002 0.00002 -0.00001 0.00002 2.65951 R41 2.65833 0.00000 -0.00002 0.00001 -0.00001 2.65832 R42 2.04315 0.00001 -0.00000 0.00001 0.00000 2.04315 R43 2.62219 -0.00003 0.00003 -0.00003 -0.00000 2.62219 R44 2.04905 0.00003 -0.00001 0.00002 0.00001 2.04906 R45 2.62403 -0.00000 0.00002 -0.00001 0.00001 2.62404 R46 2.04682 -0.00000 0.00000 -0.00001 -0.00000 2.04682 R47 2.65835 0.00000 -0.00003 0.00001 -0.00002 2.65833 R48 2.04910 0.00001 -0.00002 0.00002 -0.00000 2.04910 R49 2.65598 -0.00002 0.00001 -0.00001 -0.00001 2.65597 R50 2.04938 0.00001 -0.00002 0.00002 -0.00001 2.04937 R51 2.70498 0.00003 -0.00000 0.00001 0.00001 2.70499 A1 1.55787 0.00002 -0.00003 0.00002 -0.00001 1.55786 A2 1.87543 0.00001 0.00008 0.00001 0.00009 1.87553 A3 2.10138 -0.00000 -0.00013 0.00003 -0.00010 2.10128 A4 1.90665 0.00001 0.00002 -0.00003 -0.00001 1.90664 A5 2.27505 -0.00000 0.00010 -0.00000 0.00010 2.27515 A6 1.96251 0.00002 0.00003 -0.00000 0.00003 1.96254 A7 1.79296 -0.00001 0.00001 0.00001 0.00002 1.79298 A8 1.79295 0.00006 -0.00004 0.00005 0.00001 1.79296 A9 1.87069 -0.00000 0.00005 -0.00001 0.00004 1.87074 A10 1.90428 -0.00001 0.00006 -0.00007 -0.00001 1.90427 A11 1.93055 0.00000 0.00001 -0.00010 -0.00009 1.93046 A12 1.91920 0.00002 -0.00007 0.00012 0.00005 1.91925 A13 1.91018 0.00001 -0.00003 0.00008 0.00005 1.91023 A14 1.92811 -0.00001 -0.00002 -0.00001 -0.00004 1.92807 A15 1.94569 -0.00002 0.00003 -0.00005 -0.00002 1.94567 A16 1.97965 0.00001 0.00002 0.00006 0.00008 1.97973 A17 1.85155 0.00001 -0.00003 0.00007 0.00004 1.85158 A18 1.91832 0.00001 0.00002 -0.00002 0.00000 1.91832 A19 1.89479 0.00000 -0.00007 0.00001 -0.00006 1.89474 A20 1.86930 -0.00002 0.00002 -0.00007 -0.00005 1.86925 A21 1.95451 0.00000 0.00002 -0.00006 -0.00004 1.95446 A22 1.88925 -0.00001 -0.00008 -0.00002 -0.00010 1.88915 A23 1.87313 -0.00000 0.00006 0.00002 0.00008 1.87321 A24 1.89731 0.00000 0.00000 -0.00000 -0.00000 1.89731 A25 1.94227 -0.00000 0.00004 0.00001 0.00004 1.94232 A26 1.90623 0.00001 -0.00005 0.00006 0.00001 1.90625 A27 2.14580 -0.00004 0.00006 -0.00005 0.00000 2.14580 A28 2.10985 0.00002 -0.00002 0.00000 -0.00001 2.10984 A29 2.02753 0.00002 -0.00004 0.00005 0.00001 2.02754 A30 1.92888 -0.00002 0.00010 -0.00007 0.00003 1.92891 A31 1.93231 0.00001 0.00001 -0.00001 0.00000 1.93232 A32 1.91779 0.00001 0.00001 0.00002 0.00003 1.91782 A33 1.89903 0.00000 -0.00005 0.00002 -0.00003 1.89900 A34 1.89549 0.00000 -0.00007 0.00004 -0.00003 1.89546 A35 1.88945 -0.00001 -0.00001 0.00001 -0.00000 1.88945 A36 1.97868 -0.00001 -0.00003 0.00002 -0.00001 1.97866 A37 2.10629 0.00003 -0.00020 0.00006 -0.00013 2.10616 A38 2.19758 -0.00002 0.00023 -0.00009 0.00014 2.19772 A39 2.08123 0.00001 -0.00003 0.00004 0.00000 2.08124 A40 2.04049 0.00001 -0.00002 0.00001 -0.00001 2.04048 A41 2.16146 -0.00002 0.00005 -0.00005 0.00000 2.16147 A42 2.13347 -0.00001 0.00001 -0.00002 -0.00002 2.13346 A43 2.05968 -0.00001 0.00008 -0.00006 0.00002 2.05970 A44 2.09001 0.00002 -0.00009 0.00008 -0.00000 2.09001 A45 1.99852 -0.00000 -0.00008 0.00002 -0.00005 1.99846 A46 2.07735 0.00000 -0.00001 -0.00001 -0.00002 2.07733 A47 2.20731 -0.00000 0.00009 -0.00001 0.00008 2.20739 A48 2.04639 -0.00001 -0.00001 -0.00001 -0.00002 2.04637 A49 2.11149 -0.00000 -0.00007 0.00001 -0.00006 2.11143 A50 2.12531 0.00001 0.00008 -0.00000 0.00008 2.12538 A51 2.06727 -0.00000 0.00001 -0.00001 -0.00000 2.06727 A52 2.12070 0.00000 -0.00003 0.00002 -0.00002 2.12068 A53 2.09522 0.00000 0.00002 -0.00001 0.00002 2.09524 A54 1.92922 -0.00003 0.00000 0.00000 0.00000 1.92922 A55 2.14344 0.00003 -0.00003 0.00004 0.00001 2.14345 A56 2.21051 0.00000 0.00003 -0.00004 -0.00002 2.21050 A57 1.92717 -0.00003 0.00011 -0.00005 0.00005 1.92722 A58 2.10388 0.00003 -0.00018 0.00009 -0.00009 2.10379 A59 2.25213 -0.00000 0.00008 -0.00003 0.00004 2.25217 A60 2.06876 -0.00002 0.00004 -0.00003 0.00001 2.06877 A61 2.08419 -0.00001 -0.00003 -0.00001 -0.00004 2.08416 A62 2.13023 0.00002 -0.00002 0.00004 0.00002 2.13025 A63 2.12476 -0.00002 0.00008 -0.00003 0.00005 2.12481 A64 2.08903 0.00001 0.00000 0.00001 0.00001 2.08905 A65 2.06939 0.00000 -0.00008 0.00002 -0.00006 2.06932 A66 2.00296 -0.00003 0.00000 -0.00003 -0.00002 2.00294 A67 2.12315 0.00001 0.00004 0.00001 0.00005 2.12320 A68 2.15707 0.00001 -0.00004 0.00002 -0.00003 2.15704 A69 2.11124 0.00000 0.00002 -0.00000 0.00002 2.11126 A70 2.10099 -0.00001 0.00011 -0.00003 0.00008 2.10107 A71 2.07095 0.00001 -0.00013 0.00003 -0.00010 2.07085 A72 2.11164 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-3.03956 D42 -3.08879 -0.00001 -0.00048 0.00016 -0.00031 -3.08910 D43 1.10784 -0.00000 -0.00039 0.00023 -0.00017 1.10767 D44 -0.99223 -0.00001 -0.00036 0.00015 -0.00021 -0.99244 D45 -0.97854 0.00001 -0.00057 0.00033 -0.00024 -0.97878 D46 -3.06510 0.00001 -0.00049 0.00039 -0.00009 -3.06519 D47 1.11802 0.00000 -0.00045 0.00031 -0.00014 1.11788 D48 -3.10260 0.00001 -0.00058 0.00028 -0.00030 -3.10290 D49 0.04358 0.00001 -0.00056 0.00020 -0.00035 0.04323 D50 1.12332 0.00001 -0.00063 0.00030 -0.00033 1.12299 D51 -2.01368 0.00000 -0.00061 0.00023 -0.00038 -2.01406 D52 -0.99229 -0.00001 -0.00051 0.00011 -0.00040 -0.99269 D53 2.15389 -0.00002 -0.00049 0.00004 -0.00045 2.15344 D54 1.12799 0.00000 -0.00017 0.00021 0.00004 1.12802 D55 -0.97741 0.00000 -0.00017 0.00023 0.00006 -0.97735 D56 -3.06364 0.00000 -0.00018 0.00022 0.00004 -3.06360 D57 -1.08248 -0.00001 -0.00023 0.00018 -0.00005 -1.08254 D58 3.09531 -0.00000 -0.00024 0.00021 -0.00003 3.09527 D59 1.00908 -0.00001 -0.00024 0.00019 -0.00005 1.00903 D60 -3.12183 0.00001 -0.00023 0.00027 0.00004 -3.12180 D61 1.05596 0.00001 -0.00024 0.00030 0.00006 1.05601 D62 -1.03027 0.00001 -0.00024 0.00028 0.00004 -1.03023 D63 1.96187 0.00001 0.00056 -0.00009 0.00047 1.96234 D64 -1.22084 0.00001 0.00066 -0.00029 0.00037 -1.22047 D65 -2.13010 -0.00000 0.00064 -0.00013 0.00051 -2.12959 D66 0.97037 -0.00000 0.00073 -0.00033 0.00041 0.97078 D67 -0.07486 -0.00001 0.00058 -0.00016 0.00042 -0.07444 D68 3.02562 -0.00001 0.00067 -0.00036 0.00032 3.02593 D69 -0.00161 0.00000 -0.00000 -0.00002 -0.00002 -0.00163 D70 3.14111 -0.00000 -0.00000 -0.00002 -0.00002 3.14109 D71 3.13560 0.00000 -0.00002 0.00005 0.00003 3.13563 D72 -0.00487 0.00000 -0.00002 0.00005 0.00003 -0.00484 D73 -3.14147 0.00000 -0.00000 0.00003 0.00003 -3.14144 D74 0.00752 0.00000 -0.00004 0.00006 0.00003 0.00755 D75 0.00441 -0.00000 0.00002 -0.00003 -0.00002 0.00439 D76 -3.12978 -0.00000 -0.00002 -0.00000 -0.00002 -3.12980 D77 -3.13858 -0.00000 0.00001 -0.00003 -0.00002 -3.13860 D78 0.00315 -0.00000 0.00003 -0.00004 -0.00001 0.00315 D79 0.00191 -0.00000 0.00001 -0.00003 -0.00002 0.00189 D80 -3.13954 -0.00000 0.00003 -0.00004 -0.00001 -3.13955 D81 -0.00112 0.00000 -0.00001 0.00000 -0.00000 -0.00113 D82 -3.14132 0.00000 0.00001 -0.00000 0.00001 -3.14131 D83 3.13294 0.00000 0.00003 -0.00003 0.00000 3.13294 D84 -0.00725 -0.00000 0.00004 -0.00003 0.00001 -0.00724 D85 -0.00015 0.00000 -0.00023 0.00007 -0.00016 -0.00031 D86 -3.13888 -0.00000 -0.00085 -0.00000 -0.00086 -3.13973 D87 3.13935 0.00000 0.00019 0.00011 0.00030 3.13965 D88 0.00062 0.00000 -0.00043 0.00004 -0.00039 0.00023 D89 -3.08080 -0.00001 -0.00663 -0.00004 -0.00667 -3.08748 D90 0.06126 -0.00001 -0.00662 -0.00007 -0.00669 0.05457 D91 0.06296 -0.00001 -0.00707 -0.00009 -0.00716 0.05581 D92 -3.07816 -0.00001 -0.00706 -0.00011 -0.00717 -3.08532 D93 -3.14136 0.00000 0.00001 -0.00000 0.00000 -3.14136 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00009 0.00000 -0.00002 0.00001 -0.00001 0.00008 D96 -3.13999 -0.00000 -0.00002 0.00001 -0.00001 -3.14000 D97 3.14100 -0.00000 -0.00001 0.00002 0.00001 3.14101 D98 -0.00212 0.00000 -0.00000 0.00002 0.00001 -0.00211 D99 -0.00197 -0.00000 -0.00002 0.00002 0.00000 -0.00197 D100 3.13810 0.00000 -0.00002 0.00002 0.00000 3.13810 D101 -3.13860 -0.00000 -0.00037 -0.00001 -0.00038 -3.13899 D102 0.00745 -0.00000 -0.00087 -0.00001 -0.00088 0.00656 D103 0.00253 -0.00000 -0.00038 0.00001 -0.00037 0.00215 D104 -3.13461 -0.00000 -0.00088 0.00001 -0.00087 -3.13548 D105 3.13924 0.00000 0.00029 0.00001 0.00030 3.13954 D106 -0.00062 -0.00000 0.00021 0.00000 0.00022 -0.00040 D107 -0.00189 0.00000 0.00030 -0.00001 0.00029 -0.00161 D108 3.14143 0.00000 0.00023 -0.00002 0.00021 -3.14155 D109 -0.00148 0.00000 0.00021 -0.00000 0.00021 -0.00127 D110 -3.14084 -0.00000 -0.00003 -0.00001 -0.00004 -3.14088 D111 3.13573 0.00000 0.00070 -0.00000 0.00070 3.13643 D112 -0.00363 0.00000 0.00046 -0.00001 0.00045 -0.00318 D113 0.00023 -0.00000 -0.00004 0.00001 -0.00004 0.00019 D114 -3.14047 -0.00000 -0.00012 0.00000 -0.00012 -3.14059 D115 3.14007 0.00000 0.00003 0.00001 0.00004 3.14011 D116 -0.00063 0.00000 -0.00005 0.00000 -0.00004 -0.00067 D117 -0.00023 0.00000 0.00005 -0.00000 0.00005 -0.00019 D118 -3.14119 -0.00000 -0.00008 0.00001 -0.00007 -3.14126 D119 3.13913 0.00000 0.00029 0.00001 0.00030 3.13943 D120 -0.00182 0.00000 0.00017 0.00001 0.00018 -0.00164 D121 0.00085 -0.00000 -0.00013 -0.00000 -0.00013 0.00072 D122 -3.14138 0.00000 -0.00000 -0.00001 -0.00001 -3.14139 D123 3.14156 -0.00000 -0.00006 0.00001 -0.00005 3.14151 D124 -0.00068 0.00000 0.00007 -0.00000 0.00007 -0.00061 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.024446 0.000006 NO RMS Displacement 0.003720 0.000004 NO Predicted change in Energy=-1.561199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764577 -1.779884 2.572789 2 9 0 -3.578399 -1.139172 1.743103 3 9 0 -7.049161 -1.129205 -1.421649 4 8 0 -0.882350 0.273181 -1.279756 5 7 0 -2.122170 2.064854 0.710825 6 7 0 1.551257 -1.020700 0.240862 7 7 0 -1.798840 2.770114 -0.409496 8 7 0 -3.444975 3.820795 0.732906 9 7 0 8.666722 1.000040 -1.656935 10 6 0 -1.573710 -0.217843 -0.145918 11 6 0 -0.893496 -1.575690 0.260896 12 6 0 -1.443530 0.809953 1.014349 13 6 0 -3.058460 -0.467467 -0.481411 14 6 0 -0.818560 -2.548024 -0.930779 15 6 0 0.479720 -1.401492 0.870781 16 6 0 -3.987777 -0.911139 0.464739 17 6 0 -3.547297 -0.260618 -1.777588 18 6 0 2.665998 -0.992481 1.062702 19 6 0 -5.327202 -1.141087 0.183671 20 6 0 -4.884058 -0.477260 -2.112091 21 6 0 -3.103617 2.707951 1.372417 22 6 0 2.426451 -1.373478 2.361853 23 6 0 -5.751820 -0.914093 -1.119780 24 6 0 3.960847 -0.571524 0.497442 25 6 0 -2.623305 3.808126 -0.349678 26 6 0 5.141746 -0.583012 1.262938 27 6 0 4.031065 -0.144425 -0.841036 28 6 0 6.351502 -0.180410 0.715356 29 6 0 5.235995 0.260138 -1.400166 30 6 0 6.407735 0.245508 -0.624163 31 6 0 7.653358 0.661391 -1.193748 32 1 0 -1.533109 -2.016428 1.029846 33 1 0 -0.385123 1.024075 1.175386 34 1 0 -1.875182 0.422473 1.936034 35 1 0 -0.170038 -2.147380 -1.710915 36 1 0 -1.811811 -2.719939 -1.352336 37 1 0 -0.415165 -3.509292 -0.601521 38 1 0 -1.072843 1.230418 -1.347933 39 1 0 -2.850480 0.072404 -2.536904 40 1 0 -6.007581 -1.483164 0.953704 41 1 0 -5.249590 -0.313628 -3.119206 42 1 0 -3.525490 2.339793 2.296747 43 1 0 3.115992 -1.435762 3.190537 44 1 0 -2.624144 4.576544 -1.110271 45 1 0 5.122497 -0.912056 2.295942 46 1 0 3.125466 -0.133395 -1.435119 47 1 0 7.253858 -0.194929 1.316464 48 1 0 5.276095 0.588034 -2.433110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467699 0.000000 3 F 8.799626 4.697014 0.000000 4 O 4.665785 4.289650 6.325850 0.000000 5 N 5.155795 3.667694 6.246974 2.951213 0.000000 6 N 2.575482 5.346413 8.760303 3.147833 4.820329 7 N 6.013951 4.804480 6.617779 2.798567 1.362737 8 N 7.243832 5.063553 6.491129 4.816993 2.198552 9 N 9.384159 12.887183 15.861211 9.584121 11.096861 10 C 3.911385 2.904484 5.695492 1.415864 2.499104 11 C 2.852324 3.097771 6.397070 2.406669 3.868544 12 C 3.743224 2.981247 6.412294 2.421975 1.458580 13 C 5.066181 2.381173 4.153028 2.433386 2.951392 14 C 3.920631 4.092826 6.408931 2.843423 5.066844 15 C 1.766679 4.159097 7.874860 3.047060 4.337162 16 C 5.271002 1.361545 3.602511 3.753605 3.521019 17 C 6.310801 3.628786 3.625491 2.763099 3.692019 18 C 2.552600 6.283069 10.028709 4.436190 5.691895 19 C 6.574627 2.343106 2.354216 4.888607 4.563790 20 C 7.453321 4.123760 2.364194 4.155671 4.696725 21 C 6.045204 3.893993 6.172348 4.230384 1.347040 22 C 1.723799 6.041190 10.205967 5.188542 5.936158 23 C 7.539767 3.601461 1.349255 5.014674 5.039802 24 C 3.997917 7.662514 11.189915 5.227669 6.633183 25 C 7.158520 5.455978 6.716737 4.048679 2.101143 26 C 4.723116 8.751046 12.494941 6.594551 7.751161 27 C 4.999887 8.097607 11.139045 4.950608 6.719486 28 C 6.100992 10.028880 13.603116 7.517635 8.766091 29 C 6.319781 9.462122 12.363486 6.119544 7.864851 30 C 6.794700 10.355876 13.550419 7.319557 8.823349 31 C 8.222039 11.748169 14.812908 8.544964 10.057736 32 H 2.777766 2.336991 6.101133 3.316634 4.135895 33 H 3.337175 3.898583 7.469310 2.615110 2.077587 34 H 3.496307 2.318815 6.360172 3.368873 2.063869 35 H 4.399849 4.956173 6.960079 2.559767 5.236273 36 H 4.788327 3.898897 5.474036 3.134954 5.219885 37 H 3.802484 4.595736 7.095586 3.871095 5.975552 38 H 5.273528 4.631120 6.425701 0.978386 2.456798 39 H 6.527524 4.507354 4.507392 2.343985 3.879180 40 H 6.969333 2.577287 2.617723 5.860126 5.267241 41 H 8.409454 5.207346 2.604865 4.775008 5.486991 42 H 5.954210 3.523140 6.186814 4.903922 2.135427 43 H 2.455440 6.855502 11.166762 6.236245 6.770644 44 H 8.090274 6.459238 7.227261 4.645590 3.142763 45 H 4.452104 8.721399 12.728585 7.088624 7.991232 46 H 4.934374 7.486955 10.223250 4.031381 6.080712 47 H 6.797147 10.881701 14.592686 8.553208 9.663504 48 H 7.142818 9.941129 12.485347 6.273420 8.173105 6 7 8 9 10 6 N 0.000000 7 N 5.100626 0.000000 8 N 6.974562 2.262471 0.000000 9 N 7.636417 10.687248 12.663381 0.000000 10 C 3.249554 3.007996 4.537021 10.422709 0.000000 11 C 2.507037 4.489441 5.987895 10.085149 1.572240 12 C 3.594207 2.448634 3.626315 10.458924 1.555484 13 C 4.698642 3.474729 4.473606 11.874987 1.542514 14 C 3.053112 5.432796 7.087155 10.153159 2.572159 15 C 1.299997 4.922727 6.534105 8.898523 2.579007 16 C 5.544639 4.371195 4.770508 12.972681 2.584817 17 C 5.535984 3.756875 4.792805 12.279498 2.561097 18 C 1.385231 6.021567 7.785909 6.882969 4.476154 19 C 6.879750 5.300818 5.335233 14.275930 3.879396 20 C 6.873499 4.791955 5.351472 13.638666 3.858955 21 C 6.070511 2.209416 1.328126 12.273338 3.634037 22 C 2.321426 6.534739 8.006721 7.792639 4.860627 23 C 7.429512 5.450132 5.583292 14.554958 4.346237 24 C 2.464491 6.720348 8.613601 5.408920 5.583039 25 C 6.410402 1.326947 1.359151 11.707219 4.165524 26 C 3.758700 7.887473 9.664690 4.843260 6.871360 27 C 2.843908 6.532118 8.607639 4.844049 5.648193 28 C 4.896283 8.740650 10.582104 3.518731 7.971963 29 C 4.232117 7.534608 9.622241 3.518988 6.940727 30 C 5.092831 8.588806 10.568832 2.595950 8.009175 31 C 6.490237 9.716265 11.699010 1.164531 9.327904 32 H 3.335758 5.005327 6.149519 10.970616 2.149181 33 H 2.967155 2.749381 4.168948 9.484647 2.168166 34 H 4.086176 3.319451 3.931967 11.152343 2.198958 35 H 2.835788 5.341201 7.233021 9.380698 2.853529 36 H 4.090956 5.570439 7.056675 11.123430 2.787942 37 H 3.281694 6.432913 8.043049 10.194540 3.519012 38 H 3.804958 1.943810 4.082518 9.747189 1.947606 39 H 5.318472 3.592972 5.009543 11.587959 2.726022 40 H 7.606448 6.136952 5.894716 15.110159 4.740191 41 H 7.618499 5.362804 5.932020 14.054455 4.728816 42 H 6.425958 3.238865 2.155330 12.887070 4.039500 43 H 3.364708 7.403054 8.758860 7.761554 5.882905 44 H 7.112572 2.106040 2.154582 11.856386 5.001953 45 H 4.121761 8.293532 9.911838 5.642950 7.161271 46 H 2.464621 5.807844 7.969106 5.660336 4.873544 47 H 5.861610 9.681000 11.442535 3.502175 8.947908 48 H 4.859276 7.675362 9.825043 3.502649 7.266396 11 12 13 14 15 11 C 0.000000 12 C 2.561546 0.000000 13 C 2.542881 2.545014 0.000000 14 C 1.539850 3.930664 3.089952 0.000000 15 C 1.512622 2.934279 3.901223 2.499136 0.000000 16 C 3.171396 3.120483 1.398454 3.830248 4.512631 17 C 3.595481 3.656072 1.400651 3.659962 4.953011 18 C 3.695000 4.487686 5.952255 4.305325 2.232473 19 C 4.455624 4.424872 2.458310 4.852765 5.853227 20 C 4.770974 4.823772 2.447860 4.712943 6.206596 21 C 4.946685 2.546860 3.677227 6.176688 5.475351 22 C 3.934077 4.643263 6.244137 4.769809 2.452314 23 C 5.093848 5.107661 2.803780 5.200241 6.559877 24 C 4.962756 5.602050 7.087993 5.365547 3.598121 25 C 5.687751 3.498782 4.299698 6.632905 6.185338 26 C 6.197875 6.735578 8.384479 6.648227 4.749546 27 C 5.245387 5.858710 7.105987 5.413336 4.137945 28 C 7.392114 7.863380 9.490102 7.728204 5.999419 29 C 6.610602 7.123780 8.376843 6.690570 5.526334 30 C 7.576811 8.040254 9.494080 7.753526 6.331574 31 C 8.953728 9.362219 10.794664 9.063271 7.744602 32 H 1.092995 2.827843 2.647617 2.153422 2.110670 33 H 2.802412 1.091791 3.480862 4.169375 2.593090 34 H 2.786117 1.089021 2.834815 4.261328 3.163412 35 H 2.176754 4.218372 3.560445 1.090737 2.764721 36 H 2.180625 4.265790 2.717770 1.092618 3.454224 37 H 2.170572 4.724876 4.031642 1.093241 2.722372 38 H 3.239558 2.427875 2.752517 3.809896 3.776254 39 H 3.791264 3.890357 2.135361 3.684424 4.987475 40 H 5.161628 5.108093 3.433440 5.622379 6.488345 41 H 5.656274 5.730166 3.432591 5.423630 7.066005 42 H 5.138393 2.884357 3.977058 6.452531 5.663241 43 H 4.967733 5.528858 7.248769 5.805435 3.511748 44 H 6.536453 4.482752 5.101582 7.351995 7.021072 45 H 6.385452 6.908003 8.650977 6.955880 4.881189 46 H 4.594425 5.269300 6.265948 4.651895 3.731651 47 H 8.330673 8.760458 10.471415 8.703510 6.895171 48 H 7.071295 7.555632 8.624848 7.016884 6.154601 16 17 18 19 20 16 C 0.000000 17 C 2.375969 0.000000 18 C 6.681085 6.870801 0.000000 19 C 1.387781 2.791025 8.042762 0.000000 20 C 2.762539 1.394903 8.206589 2.430548 0.000000 21 C 3.834505 4.351067 6.861310 4.601363 5.045526 22 C 6.704857 7.352489 1.374894 8.057147 8.617593 23 C 2.371194 2.391582 8.696495 1.389536 1.388710 24 C 7.955943 7.851411 1.474231 9.310785 9.222304 25 C 4.979610 4.409916 7.281302 5.664824 5.155738 26 C 9.170223 9.211309 2.517358 10.539219 10.579166 27 C 8.160559 7.636898 2.491350 9.466812 9.011425 28 C 10.368098 10.208204 3.789862 11.730206 11.589667 29 C 9.483023 8.806807 3.773547 10.772795 10.171827 30 C 10.516188 10.034401 4.287042 11.844154 11.412314 31 C 11.863366 11.253694 5.718446 13.177297 12.622467 32 H 2.750710 3.875759 4.322273 3.984643 4.844550 33 H 4.150805 4.513295 3.659035 5.485943 5.770782 34 H 2.899359 4.129597 4.836023 4.175158 5.123492 35 H 4.564745 3.869134 4.131566 5.585555 5.017193 36 H 3.362788 3.039903 5.372829 4.148501 3.878857 37 H 4.544323 4.663397 4.312486 5.509359 5.607677 38 H 4.045848 2.920739 4.973065 5.105822 4.245640 39 H 3.357181 1.083060 6.672531 3.874047 2.148962 40 H 2.155437 3.873961 8.688131 1.082997 3.416613 41 H 3.846278 2.168075 8.978069 3.405834 1.083822 42 H 3.760122 4.833510 7.138728 4.452840 5.405492 43 H 7.626843 8.394203 2.219612 8.967475 9.645589 44 H 5.869822 4.969473 7.982572 6.455394 5.625993 45 H 9.292491 9.601215 2.749861 10.663505 10.943077 46 H 7.403551 6.682756 2.681092 8.665075 8.045433 47 H 11.296581 11.235765 4.663577 12.667340 12.616009 48 H 9.821627 8.888316 4.640187 11.057454 10.220890 21 22 23 24 25 21 C 0.000000 22 C 6.943968 0.000000 23 C 5.132566 8.900389 0.000000 24 C 7.837550 2.544313 9.852343 0.000000 25 C 2.099213 7.726671 5.716644 7.952987 0.000000 26 C 8.878538 3.034020 11.156019 1.407352 9.065243 27 C 7.996194 3.787328 9.817074 1.406722 7.755304 28 C 9.908261 4.420452 12.263622 2.432219 9.878759 29 C 9.122945 4.971421 11.053937 2.432813 8.686791 30 C 10.025755 5.233357 12.224774 2.812970 9.712222 31 C 11.246604 6.641050 13.497645 4.244389 10.780732 32 H 4.990352 4.226788 4.861436 5.705677 6.084163 33 H 3.203821 3.880839 6.150262 4.678996 3.884098 34 H 2.655208 4.680898 5.113974 6.092357 4.152928 35 H 6.456552 4.891637 5.746889 4.942101 6.583277 36 H 6.209270 5.794050 4.340372 6.431248 6.654282 37 H 7.055376 4.627966 5.956807 5.384020 7.647478 38 H 3.702357 5.726067 5.152069 5.656009 3.169388 39 H 4.721544 7.344003 3.376269 7.484388 4.334880 40 H 5.116031 8.551480 2.165315 10.020420 6.414817 41 H 5.823213 9.491411 2.147207 9.898424 5.617518 42 H 1.080696 7.015570 5.216989 8.231556 3.158086 43 H 7.691518 1.079845 9.873655 2.951855 8.542307 44 H 3.144085 8.542067 6.318983 8.511725 1.081188 45 H 9.034727 2.736040 11.398155 2.167947 9.448643 46 H 7.399796 4.055049 8.917126 2.150491 7.054228 47 H 10.756725 5.077960 13.251421 3.414168 10.786974 48 H 9.444345 5.912670 11.206968 3.415053 8.781241 26 27 28 29 30 26 C 0.000000 27 C 2.419231 0.000000 28 C 1.387604 2.794294 0.000000 29 C 2.794979 1.388580 2.431845 0.000000 30 C 2.418744 2.418189 1.406726 1.405478 0.000000 31 C 3.727202 3.727566 2.459295 2.459117 1.431420 32 H 6.831011 6.161544 8.101664 7.543771 8.420754 33 H 5.756447 4.993403 6.858902 6.230091 7.070182 34 H 7.120487 6.551126 8.338576 7.856553 8.671369 35 H 6.285387 4.734742 7.230922 5.926036 7.083363 36 H 7.730335 6.405771 8.795695 7.652106 8.768412 37 H 6.551228 5.581098 7.655286 6.839740 7.787875 38 H 6.980422 5.310087 7.833805 6.383229 7.579772 39 H 8.873784 7.090743 9.763072 8.168139 9.455320 40 H 11.189879 10.285316 12.429840 11.618856 12.634003 41 H 11.280763 9.557680 12.219122 10.641043 11.934450 42 H 9.205028 8.550939 10.315387 9.734257 10.563461 43 H 2.923440 4.331108 4.262741 5.333390 5.311702 44 H 9.620925 8.164059 10.321035 8.972023 10.028410 45 H 1.084315 3.408975 2.131669 3.879192 3.393937 46 H 3.398096 1.083128 3.877379 2.147190 3.402133 47 H 2.148136 3.878627 1.084337 3.414518 2.162392 48 H 3.879454 2.149719 3.414651 1.084480 2.161069 31 32 33 34 35 31 C 0.000000 32 H 9.823760 0.000000 33 H 8.388177 3.253262 0.000000 34 H 10.032232 2.624200 1.777860 0.000000 35 H 8.328396 3.063801 4.293614 4.776180 0.000000 36 H 10.052262 2.499478 4.737347 4.548861 1.775338 37 H 9.101999 2.477862 4.869263 4.902001 1.773597 38 H 8.746093 4.050641 2.623485 3.475768 3.515158 39 H 10.605733 4.338247 4.556836 4.591397 3.576936 40 H 13.993996 4.506780 6.160148 4.655442 6.451224 41 H 13.082206 5.824636 6.625406 6.122411 5.581020 42 H 11.830775 4.954925 3.584755 2.555337 6.888769 43 H 6.648887 5.159448 4.729634 5.471620 5.943788 44 H 10.998292 7.016961 4.780949 5.205500 7.182936 45 H 4.589001 6.864381 5.944588 7.132882 6.752173 46 H 4.603450 5.596801 4.525341 6.056413 3.872020 47 H 2.682172 8.978351 7.736919 9.170846 8.251746 48 H 2.681936 8.070969 6.727612 8.381979 6.137134 36 37 38 39 40 36 H 0.000000 37 H 1.771277 0.000000 38 H 4.018883 4.842988 0.000000 39 H 3.206121 4.743945 2.432003 0.000000 40 H 4.944888 6.148093 6.083806 4.956957 0.000000 41 H 4.553074 6.318439 4.792359 2.498765 4.304760 42 H 6.469420 7.230898 4.530992 5.381531 4.751793 43 H 6.824225 5.581066 6.727003 8.406957 9.393894 44 H 7.345553 8.397569 3.695887 4.730094 7.240697 45 H 8.041330 6.768059 7.500017 9.375175 11.225257 46 H 5.574385 4.962624 4.415131 6.080149 9.536294 47 H 9.781847 8.571906 8.858023 10.817465 13.328800 48 H 7.896149 7.247981 6.472965 8.143578 11.961676 41 42 43 44 45 41 H 0.000000 42 H 6.272616 0.000000 43 H 10.538264 7.691746 0.000000 44 H 5.902760 4.174117 9.359163 0.000000 45 H 11.715892 9.239167 2.258457 10.086499 0.000000 46 H 8.544600 8.017400 4.805513 7.439561 4.302937 47 H 13.267459 11.116659 4.708902 11.235253 2.452825 48 H 10.586489 10.144363 6.355092 8.948290 4.963647 46 47 48 46 H 0.000000 47 H 4.961715 0.000000 48 H 2.478235 4.310902 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689079 0.0620869 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1761112396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= 0.000069 -0.000252 0.000003 Rot= 1.000000 -0.000127 -0.000015 0.000014 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3474 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3158 594. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381422 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033893 0.000022032 -0.000092446 2 9 -0.000002254 0.000008059 -0.000009401 3 9 -0.000016341 -0.000001832 0.000002445 4 8 0.000032798 -0.000005008 -0.000021552 5 7 -0.000003306 0.000033649 0.000095438 6 7 0.000038088 0.000014977 0.000033521 7 7 0.000020872 0.000032273 -0.000053380 8 7 0.000073721 -0.000047949 -0.000024318 9 7 -0.000055270 -0.000017359 0.000025384 10 6 -0.000037703 -0.000050772 0.000071175 11 6 -0.000003945 0.000042040 -0.000046687 12 6 0.000004648 -0.000007703 -0.000038244 13 6 -0.000002407 0.000026951 -0.000129122 14 6 0.000005315 -0.000020215 -0.000038354 15 6 -0.000000073 -0.000044629 0.000118117 16 6 -0.000028205 -0.000029021 0.000078240 17 6 0.000020730 0.000009831 0.000029109 18 6 -0.000055596 -0.000008392 -0.000033409 19 6 0.000002924 0.000002425 0.000005021 20 6 -0.000056549 -0.000018354 0.000024726 21 6 -0.000023700 -0.000041277 -0.000014296 22 6 0.000036319 -0.000008489 0.000031925 23 6 0.000054065 0.000019014 -0.000037159 24 6 0.000038830 -0.000002892 -0.000001375 25 6 -0.000054798 0.000021631 0.000028786 26 6 0.000023370 0.000018538 -0.000031099 27 6 -0.000011476 0.000011273 -0.000034537 28 6 -0.000064308 -0.000017103 0.000006110 29 6 0.000010108 -0.000012837 0.000053692 30 6 -0.000003352 0.000004411 -0.000019188 31 6 0.000070300 0.000032647 -0.000035337 32 1 0.000014870 -0.000015039 0.000014158 33 1 0.000004385 0.000003820 -0.000002276 34 1 -0.000018075 -0.000004478 0.000002030 35 1 -0.000006581 0.000008244 0.000016253 36 1 -0.000000746 -0.000000195 -0.000005359 37 1 -0.000003232 -0.000001309 -0.000006446 38 1 0.000002491 0.000026812 -0.000001561 39 1 0.000013853 0.000002175 0.000013361 40 1 -0.000001718 -0.000004731 -0.000002021 41 1 -0.000003135 0.000003978 0.000002273 42 1 -0.000003711 0.000008122 0.000020754 43 1 0.000018419 0.000002785 -0.000009890 44 1 0.000001536 0.000003774 0.000002171 45 1 -0.000010628 -0.000010100 0.000019398 46 1 0.000001129 0.000001203 0.000004003 47 1 0.000012900 0.000000982 0.000003022 48 1 -0.000000669 0.000008038 -0.000013655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129122 RMS 0.000032051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073168 RMS 0.000015655 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= -1.94D-07 DEPred=-1.56D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.45D-02 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00053 0.00245 0.00323 0.00363 0.00641 Eigenvalues --- 0.00710 0.00957 0.01199 0.01446 0.01485 Eigenvalues --- 0.01627 0.01726 0.01742 0.01910 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02383 0.02421 0.02446 0.02895 0.03427 Eigenvalues --- 0.03748 0.04589 0.04866 0.05099 0.05263 Eigenvalues --- 0.05510 0.05618 0.05629 0.05829 0.06234 Eigenvalues --- 0.07043 0.07868 0.08235 0.09381 0.12858 Eigenvalues --- 0.14869 0.15976 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16018 Eigenvalues --- 0.16031 0.16092 0.16150 0.16354 0.17174 Eigenvalues --- 0.17704 0.19019 0.19303 0.21918 0.22291 Eigenvalues --- 0.22568 0.23293 0.23534 0.23755 0.24214 Eigenvalues --- 0.24286 0.24714 0.24960 0.25002 0.25020 Eigenvalues --- 0.25170 0.25385 0.25681 0.25703 0.26375 Eigenvalues --- 0.26776 0.27113 0.27604 0.28539 0.30667 Eigenvalues --- 0.30948 0.32754 0.33323 0.33707 0.34428 Eigenvalues --- 0.34521 0.34595 0.34677 0.34876 0.35126 Eigenvalues --- 0.35327 0.35436 0.35449 0.35533 0.35604 Eigenvalues --- 0.35620 0.35646 0.35881 0.35992 0.36101 Eigenvalues --- 0.36834 0.40112 0.40825 0.41138 0.41806 Eigenvalues --- 0.42418 0.42671 0.43469 0.44933 0.45539 Eigenvalues --- 0.46128 0.46398 0.46860 0.46996 0.47057 Eigenvalues --- 0.47639 0.47811 0.48632 0.49926 0.51146 Eigenvalues --- 0.52201 0.53770 0.54660 0.59408 0.61389 Eigenvalues --- 0.64726 0.66887 1.28133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.17456185D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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: 1.75032 -0.43952 -0.76643 0.45562 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00245074 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33854 -0.00007 -0.00002 -0.00013 -0.00015 3.33839 R2 3.25751 0.00004 -0.00002 0.00005 0.00003 3.25754 R3 2.57295 -0.00001 -0.00001 -0.00002 -0.00003 2.57291 R4 2.54972 0.00002 0.00006 0.00000 0.00006 2.54979 R5 2.67560 0.00004 0.00004 0.00005 0.00009 2.67569 R6 1.84888 0.00002 0.00000 0.00001 0.00002 1.84890 R7 2.57520 0.00007 0.00006 0.00005 0.00011 2.57531 R8 2.75632 0.00000 0.00000 0.00000 0.00001 2.75632 R9 2.54554 -0.00003 -0.00005 -0.00001 -0.00006 2.54548 R10 2.45664 0.00001 -0.00002 0.00003 0.00001 2.45665 R11 2.61771 -0.00005 0.00001 -0.00005 -0.00004 2.61767 R12 2.50757 0.00000 0.00000 0.00001 0.00001 2.50757 R13 2.50980 -0.00002 0.00003 -0.00002 0.00001 2.50980 R14 2.56842 -0.00005 -0.00001 -0.00004 -0.00005 2.56837 R15 2.20064 -0.00006 -0.00002 -0.00001 -0.00003 2.20062 R16 2.97110 0.00000 -0.00003 -0.00003 -0.00006 2.97104 R17 2.93944 -0.00001 -0.00000 -0.00000 -0.00001 2.93943 R18 2.91493 0.00002 -0.00006 0.00005 -0.00001 2.91492 R19 2.90990 0.00003 0.00001 0.00002 0.00003 2.90993 R20 2.85844 0.00003 0.00002 0.00003 0.00005 2.85849 R21 2.06546 0.00001 0.00001 0.00001 0.00003 2.06549 R22 2.06319 0.00000 -0.00001 0.00001 -0.00000 2.06318 R23 2.05795 0.00001 0.00002 0.00000 0.00002 2.05797 R24 2.64270 0.00006 0.00001 0.00005 0.00006 2.64275 R25 2.64685 -0.00004 -0.00002 -0.00004 -0.00006 2.64679 R26 2.06119 -0.00002 0.00000 -0.00002 -0.00002 2.06117 R27 2.06475 0.00000 0.00001 -0.00000 0.00001 2.06476 R28 2.06593 -0.00000 0.00001 -0.00000 0.00000 2.06593 R29 2.62253 -0.00001 0.00003 -0.00002 0.00001 2.62254 R30 2.63599 0.00003 0.00001 0.00003 0.00004 2.63603 R31 2.04669 0.00000 0.00001 -0.00001 -0.00000 2.04669 R32 2.59817 0.00000 0.00001 0.00001 0.00002 2.59819 R33 2.78589 0.00002 -0.00001 0.00002 0.00001 2.78590 R34 2.62584 0.00001 -0.00004 0.00002 -0.00002 2.62583 R35 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62428 -0.00004 -0.00000 -0.00004 -0.00005 2.62424 R37 2.04813 -0.00000 -0.00001 -0.00000 -0.00001 2.04812 R38 2.04222 0.00001 0.00001 0.00001 0.00002 2.04224 R39 2.04061 0.00001 -0.00000 -0.00000 -0.00000 2.04061 R40 2.65951 -0.00002 0.00000 -0.00001 -0.00001 2.65950 R41 2.65832 0.00001 -0.00001 -0.00001 -0.00002 2.65830 R42 2.04315 0.00001 0.00001 0.00000 0.00001 2.04316 R43 2.62219 -0.00003 -0.00002 -0.00001 -0.00003 2.62216 R44 2.04906 0.00002 0.00002 0.00001 0.00003 2.04909 R45 2.62404 -0.00001 0.00001 0.00001 0.00001 2.62405 R46 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 0.00001 -0.00001 0.00000 -0.00001 2.65832 R48 2.04910 0.00001 0.00001 0.00001 0.00001 2.04911 R49 2.65597 -0.00002 -0.00001 -0.00002 -0.00003 2.65594 R50 2.04937 0.00001 0.00001 0.00001 0.00001 2.04938 R51 2.70499 0.00002 0.00002 0.00001 0.00003 2.70502 A1 1.55786 0.00002 0.00001 0.00004 0.00004 1.55790 A2 1.87553 0.00001 0.00009 -0.00002 0.00007 1.87560 A3 2.10128 0.00002 -0.00007 0.00003 -0.00004 2.10123 A4 1.90664 0.00000 -0.00001 0.00003 0.00002 1.90666 A5 2.27515 -0.00002 0.00008 -0.00006 0.00001 2.27516 A6 1.96254 0.00002 0.00002 0.00000 0.00003 1.96256 A7 1.79298 -0.00002 0.00002 -0.00003 -0.00001 1.79297 A8 1.79296 0.00005 0.00002 0.00006 0.00008 1.79304 A9 1.87074 -0.00001 0.00002 -0.00007 -0.00005 1.87069 A10 1.90427 -0.00000 -0.00001 -0.00002 -0.00003 1.90424 A11 1.93046 0.00001 -0.00010 0.00012 0.00002 1.93048 A12 1.91925 0.00001 0.00005 -0.00006 -0.00001 1.91924 A13 1.91023 0.00001 0.00006 0.00002 0.00008 1.91031 A14 1.92807 -0.00001 -0.00003 0.00001 -0.00001 1.92806 A15 1.94567 -0.00001 -0.00003 0.00001 -0.00002 1.94565 A16 1.97973 0.00000 0.00007 -0.00004 0.00003 1.97976 A17 1.85158 0.00001 0.00006 0.00001 0.00007 1.85166 A18 1.91832 0.00001 0.00001 0.00002 0.00003 1.91835 A19 1.89474 0.00000 -0.00004 0.00002 -0.00001 1.89472 A20 1.86925 -0.00001 -0.00008 -0.00002 -0.00010 1.86914 A21 1.95446 0.00003 -0.00000 0.00010 0.00010 1.95456 A22 1.88915 -0.00001 -0.00008 0.00003 -0.00005 1.88910 A23 1.87321 -0.00002 0.00003 -0.00007 -0.00004 1.87317 A24 1.89731 -0.00000 0.00000 0.00000 0.00001 1.89732 A25 1.94232 -0.00001 0.00002 -0.00007 -0.00005 1.94227 A26 1.90625 0.00001 0.00003 0.00001 0.00003 1.90628 A27 2.14580 -0.00004 -0.00005 -0.00008 -0.00013 2.14567 A28 2.10984 0.00003 0.00001 0.00007 0.00008 2.10992 A29 2.02754 0.00001 0.00004 0.00001 0.00005 2.02759 A30 1.92891 -0.00002 -0.00001 -0.00006 -0.00006 1.92885 A31 1.93232 0.00001 0.00001 -0.00000 0.00001 1.93233 A32 1.91782 0.00001 0.00003 0.00000 0.00004 1.91786 A33 1.89900 0.00001 -0.00002 0.00002 -0.00000 1.89900 A34 1.89546 0.00001 -0.00001 0.00003 0.00002 1.89548 A35 1.88945 -0.00000 -0.00000 0.00001 0.00000 1.88945 A36 1.97866 -0.00001 -0.00001 -0.00000 -0.00001 1.97865 A37 2.10616 0.00004 -0.00007 0.00008 0.00002 2.10617 A38 2.19772 -0.00003 0.00007 -0.00007 0.00000 2.19772 A39 2.08124 0.00001 0.00001 -0.00002 -0.00001 2.08123 A40 2.04048 0.00001 0.00001 0.00004 0.00005 2.04053 A41 2.16147 -0.00002 -0.00002 -0.00002 -0.00004 2.16143 A42 2.13346 -0.00001 -0.00003 -0.00000 -0.00003 2.13343 A43 2.05970 -0.00002 -0.00000 -0.00005 -0.00005 2.05965 A44 2.09001 0.00002 0.00003 0.00005 0.00008 2.09008 A45 1.99846 0.00000 -0.00003 0.00002 -0.00001 1.99846 A46 2.07733 0.00001 -0.00001 0.00002 0.00001 2.07734 A47 2.20739 -0.00001 0.00004 -0.00004 0.00000 2.20739 A48 2.04637 -0.00000 -0.00002 0.00000 -0.00002 2.04635 A49 2.11143 0.00000 -0.00004 0.00003 -0.00001 2.11142 A50 2.12538 -0.00000 0.00007 -0.00003 0.00003 2.12541 A51 2.06727 0.00000 -0.00001 -0.00000 -0.00001 2.06726 A52 2.12068 0.00000 -0.00001 0.00002 0.00000 2.12068 A53 2.09524 -0.00000 0.00002 -0.00001 0.00001 2.09524 A54 1.92922 -0.00002 0.00000 -0.00005 -0.00005 1.92918 A55 2.14345 0.00002 0.00003 0.00005 0.00008 2.14353 A56 2.21050 -0.00000 -0.00003 -0.00000 -0.00004 2.21046 A57 1.92722 -0.00003 0.00001 -0.00006 -0.00005 1.92718 A58 2.10379 0.00004 -0.00002 0.00007 0.00006 2.10384 A59 2.25217 -0.00001 0.00001 -0.00002 -0.00001 2.25216 A60 2.06877 -0.00002 -0.00001 -0.00003 -0.00004 2.06874 A61 2.08416 -0.00000 -0.00003 0.00002 -0.00002 2.08414 A62 2.13025 0.00002 0.00004 0.00001 0.00005 2.13030 A63 2.12481 -0.00002 0.00000 -0.00002 -0.00001 2.12480 A64 2.08905 0.00002 0.00003 0.00001 0.00003 2.08908 A65 2.06932 0.00001 -0.00003 0.00001 -0.00002 2.06930 A66 2.00294 -0.00002 -0.00003 -0.00001 -0.00004 2.00290 A67 2.12320 0.00001 0.00005 -0.00002 0.00002 2.12322 A68 2.15704 0.00001 -0.00002 0.00003 0.00001 2.15706 A69 2.11126 -0.00000 0.00001 0.00000 0.00001 2.11127 A70 2.10107 -0.00001 0.00004 -0.00004 -0.00001 2.10106 A71 2.07085 0.00001 -0.00005 0.00004 -0.00001 2.07085 A72 2.11169 -0.00002 0.00001 -0.00003 -0.00002 2.11167 A73 2.07514 0.00001 0.00002 -0.00001 0.00001 2.07515 A74 2.09635 0.00001 -0.00003 0.00004 0.00001 2.09636 A75 2.09263 0.00001 0.00003 0.00001 0.00003 2.09266 A76 2.09771 -0.00000 -0.00003 0.00002 -0.00001 2.09770 A77 2.09285 -0.00001 0.00000 -0.00003 -0.00003 2.09282 A78 2.09218 0.00001 0.00002 0.00003 0.00005 2.09223 A79 2.09868 -0.00001 -0.00003 -0.00001 -0.00004 2.09864 A80 2.09233 -0.00001 0.00001 -0.00002 -0.00001 2.09232 A81 2.08929 -0.00002 -0.00004 -0.00002 -0.00006 2.08923 A82 2.09631 0.00001 0.00003 0.00001 0.00004 2.09635 A83 2.09758 0.00000 0.00001 0.00001 0.00002 2.09760 A84 3.14150 -0.00000 -0.00003 0.00003 0.00001 3.14151 A85 3.14122 0.00000 0.00008 -0.00008 -0.00000 3.14122 D1 0.00681 -0.00000 0.00001 -0.00021 -0.00020 0.00661 D2 3.11204 -0.00000 -0.00007 0.00020 0.00013 3.11217 D3 -0.00341 0.00000 0.00011 0.00003 0.00014 -0.00327 D4 3.13622 0.00000 0.00042 0.00001 0.00043 3.13665 D5 -2.79968 0.00001 0.00065 -0.00003 0.00062 -2.79906 D6 -0.72210 0.00001 0.00073 -0.00016 0.00057 -0.72153 D7 1.40219 -0.00001 0.00063 -0.00008 0.00055 1.40274 D8 3.12417 -0.00001 -0.00070 -0.00013 -0.00084 3.12333 D9 -0.00248 0.00000 0.00006 0.00002 0.00008 -0.00240 D10 -0.98712 -0.00000 -0.00047 -0.00007 -0.00054 -0.98765 D11 1.10408 0.00001 -0.00052 0.00002 -0.00050 1.10358 D12 -3.12365 0.00001 -0.00051 0.00000 -0.00051 -3.12416 D13 2.13597 -0.00001 -0.00142 -0.00025 -0.00167 2.13430 D14 -2.05602 -0.00000 -0.00147 -0.00017 -0.00164 -2.05766 D15 -0.00057 -0.00001 -0.00146 -0.00018 -0.00164 -0.00221 D16 -0.00219 -0.00001 -0.00018 0.00005 -0.00012 -0.00231 D17 -3.13832 0.00000 0.00009 0.00006 0.00015 -3.13817 D18 -3.12687 0.00001 0.00069 0.00022 0.00091 -3.12596 D19 0.02018 0.00001 0.00096 0.00023 0.00119 0.02137 D20 -0.00820 0.00001 -0.00013 0.00032 0.00020 -0.00800 D21 -3.11117 0.00000 -0.00004 -0.00011 -0.00015 -3.11132 D22 0.00559 -0.00000 0.00022 -0.00031 -0.00009 0.00551 D23 -3.13450 -0.00000 -0.00011 -0.00016 -0.00028 -3.13478 D24 0.00647 0.00000 0.00008 -0.00008 -0.00001 0.00646 D25 -3.13935 -0.00000 -0.00012 0.00002 -0.00009 -3.13945 D26 0.00571 0.00001 0.00021 -0.00010 0.00011 0.00582 D27 3.14158 -0.00000 -0.00007 -0.00011 -0.00018 3.14140 D28 -0.00777 -0.00001 -0.00018 0.00011 -0.00006 -0.00783 D29 3.13815 -0.00000 0.00002 0.00001 0.00002 3.13817 D30 -0.92829 -0.00001 0.00007 0.00021 0.00028 -0.92801 D31 1.24828 0.00000 0.00012 0.00021 0.00033 1.24861 D32 -2.98779 -0.00001 0.00010 0.00016 0.00026 -2.98752 D33 -2.99618 0.00000 0.00004 0.00031 0.00035 -2.99583 D34 -0.81961 0.00001 0.00008 0.00031 0.00039 -0.81922 D35 1.22750 -0.00000 0.00007 0.00027 0.00033 1.22783 D36 1.16599 0.00001 -0.00000 0.00032 0.00032 1.16632 D37 -2.94062 0.00001 0.00005 0.00032 0.00037 -2.94025 D38 -0.89351 0.00000 0.00003 0.00028 0.00031 -0.89320 D39 1.14696 0.00001 -0.00033 0.00027 -0.00005 1.14691 D40 -0.93945 0.00001 -0.00023 0.00017 -0.00006 -0.93951 D41 -3.03956 0.00000 -0.00027 0.00020 -0.00007 -3.03963 D42 -3.08910 -0.00000 -0.00028 0.00014 -0.00013 -3.08923 D43 1.10767 -0.00001 -0.00018 0.00004 -0.00013 1.10754 D44 -0.99244 -0.00001 -0.00022 0.00007 -0.00015 -0.99258 D45 -0.97878 0.00001 -0.00019 0.00013 -0.00005 -0.97883 D46 -3.06519 0.00000 -0.00008 0.00003 -0.00005 -3.06525 D47 1.11788 0.00000 -0.00013 0.00006 -0.00007 1.11781 D48 -3.10290 0.00001 -0.00023 0.00012 -0.00011 -3.10301 D49 0.04323 0.00000 -0.00031 0.00009 -0.00022 0.04301 D50 1.12299 0.00001 -0.00023 0.00012 -0.00011 1.12288 D51 -2.01406 0.00000 -0.00031 0.00009 -0.00022 -2.01429 D52 -0.99269 0.00000 -0.00032 0.00018 -0.00014 -0.99283 D53 2.15344 -0.00000 -0.00040 0.00015 -0.00025 2.15319 D54 1.12802 -0.00000 0.00011 0.00003 0.00014 1.12816 D55 -0.97735 0.00000 0.00013 0.00004 0.00018 -0.97718 D56 -3.06360 -0.00000 0.00011 0.00003 0.00014 -3.06346 D57 -1.08254 -0.00000 0.00003 0.00007 0.00009 -1.08244 D58 3.09527 -0.00000 0.00005 0.00008 0.00013 3.09540 D59 1.00903 -0.00000 0.00003 0.00007 0.00010 1.00913 D60 -3.12180 0.00001 0.00014 0.00007 0.00021 -3.12159 D61 1.05601 0.00001 0.00016 0.00008 0.00025 1.05626 D62 -1.03023 0.00001 0.00014 0.00007 0.00021 -1.03002 D63 1.96234 -0.00000 0.00028 -0.00061 -0.00033 1.96201 D64 -1.22047 0.00000 0.00018 -0.00015 0.00004 -1.22044 D65 -2.12959 -0.00001 0.00030 -0.00061 -0.00031 -2.12990 D66 0.97078 -0.00000 0.00021 -0.00015 0.00006 0.97084 D67 -0.07444 -0.00001 0.00021 -0.00059 -0.00037 -0.07482 D68 3.02593 -0.00000 0.00012 -0.00013 -0.00000 3.02593 D69 -0.00163 0.00000 -0.00002 0.00006 0.00004 -0.00159 D70 3.14109 -0.00000 -0.00003 -0.00003 -0.00005 3.14104 D71 3.13563 0.00001 0.00006 0.00008 0.00014 3.13577 D72 -0.00484 0.00000 0.00005 0.00000 0.00005 -0.00479 D73 -3.14144 0.00000 0.00004 -0.00000 0.00004 -3.14140 D74 0.00755 0.00000 0.00004 0.00003 0.00007 0.00762 D75 0.00439 -0.00000 -0.00003 -0.00003 -0.00006 0.00433 D76 -3.12980 -0.00000 -0.00004 0.00000 -0.00003 -3.12983 D77 -3.13860 -0.00001 -0.00004 -0.00006 -0.00010 -3.13870 D78 0.00315 -0.00000 -0.00003 -0.00006 -0.00009 0.00305 D79 0.00189 -0.00000 -0.00003 0.00002 -0.00001 0.00188 D80 -3.13955 -0.00000 -0.00002 0.00002 -0.00001 -3.13955 D81 -0.00113 0.00000 -0.00000 0.00003 0.00003 -0.00110 D82 -3.14131 0.00000 0.00001 -0.00001 -0.00000 -3.14131 D83 3.13294 0.00000 0.00000 -0.00000 -0.00000 3.13294 D84 -0.00724 -0.00000 0.00001 -0.00004 -0.00003 -0.00727 D85 -0.00031 0.00000 -0.00021 0.00015 -0.00007 -0.00038 D86 -3.13973 0.00000 -0.00055 0.00016 -0.00039 -3.14012 D87 3.13965 0.00000 0.00015 -0.00001 0.00014 3.13979 D88 0.00023 0.00000 -0.00018 0.00000 -0.00018 0.00005 D89 -3.08748 -0.00000 -0.00394 -0.00016 -0.00410 -3.09158 D90 0.05457 -0.00000 -0.00396 -0.00009 -0.00405 0.05052 D91 0.05581 -0.00000 -0.00433 0.00001 -0.00432 0.05149 D92 -3.08532 -0.00000 -0.00434 0.00008 -0.00427 -3.08959 D93 -3.14136 0.00000 -0.00000 0.00003 0.00003 -3.14133 D94 0.00175 -0.00000 -0.00001 -0.00002 -0.00003 0.00172 D95 0.00008 0.00000 -0.00001 0.00004 0.00003 0.00010 D96 -3.14000 -0.00000 -0.00001 -0.00002 -0.00003 -3.14003 D97 3.14101 -0.00000 0.00002 -0.00006 -0.00004 3.14097 D98 -0.00211 0.00000 0.00002 -0.00000 0.00002 -0.00209 D99 -0.00197 -0.00000 0.00001 -0.00002 -0.00001 -0.00198 D100 3.13810 0.00000 0.00001 0.00003 0.00005 3.13815 D101 -3.13899 0.00000 -0.00023 0.00004 -0.00019 -3.13918 D102 0.00656 0.00000 -0.00053 0.00004 -0.00049 0.00608 D103 0.00215 -0.00000 -0.00022 -0.00003 -0.00024 0.00191 D104 -3.13548 -0.00000 -0.00051 -0.00003 -0.00054 -3.13602 D105 3.13954 -0.00000 0.00018 -0.00004 0.00014 3.13968 D106 -0.00040 -0.00000 0.00013 -0.00004 0.00009 -0.00031 D107 -0.00161 0.00000 0.00017 0.00003 0.00019 -0.00141 D108 -3.14155 0.00000 0.00012 0.00002 0.00014 -3.14141 D109 -0.00127 0.00000 0.00013 0.00001 0.00013 -0.00114 D110 -3.14088 -0.00000 -0.00003 -0.00000 -0.00004 -3.14092 D111 3.13643 0.00000 0.00042 0.00001 0.00043 3.13686 D112 -0.00318 -0.00000 0.00026 0.00000 0.00026 -0.00292 D113 0.00019 -0.00000 -0.00003 -0.00001 -0.00004 0.00016 D114 -3.14059 -0.00000 -0.00007 -0.00001 -0.00008 -3.14067 D115 3.14011 -0.00000 0.00002 -0.00001 0.00002 3.14013 D116 -0.00067 0.00000 -0.00002 -0.00000 -0.00002 -0.00069 D117 -0.00019 -0.00000 0.00002 0.00001 0.00003 -0.00016 D118 -3.14126 -0.00000 -0.00005 -0.00001 -0.00006 -3.14132 D119 3.13943 0.00000 0.00018 0.00002 0.00020 3.13963 D120 -0.00164 0.00000 0.00011 -0.00000 0.00010 -0.00154 D121 0.00072 0.00000 -0.00007 -0.00001 -0.00008 0.00064 D122 -3.14139 0.00000 0.00000 0.00001 0.00002 -3.14138 D123 3.14151 -0.00000 -0.00002 -0.00001 -0.00004 3.14147 D124 -0.00061 0.00000 0.00005 0.00001 0.00006 -0.00055 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.015653 0.000006 NO RMS Displacement 0.002451 0.000004 NO Predicted change in Energy=-1.032900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764383 -1.780664 2.571894 2 9 0 -3.577742 -1.139904 1.742965 3 9 0 -7.049674 -1.128130 -1.420528 4 8 0 -0.882560 0.273585 -1.280031 5 7 0 -2.121733 2.064668 0.711581 6 7 0 1.551285 -1.020636 0.240398 7 7 0 -1.798044 2.770674 -0.408238 8 7 0 -3.445596 3.819742 0.733513 9 7 0 8.667218 0.999521 -1.656452 10 6 0 -1.573744 -0.217843 -0.146202 11 6 0 -0.893460 -1.575821 0.259933 12 6 0 -1.443227 0.809522 1.014405 13 6 0 -3.058588 -0.467210 -0.481441 14 6 0 -0.818428 -2.547534 -0.932267 15 6 0 0.479726 -1.401869 0.870024 16 6 0 -3.987586 -0.911307 0.464869 17 6 0 -3.547860 -0.259598 -1.777299 18 6 0 2.665930 -0.992615 1.062340 19 6 0 -5.327134 -1.141010 0.184154 20 6 0 -4.884780 -0.475987 -2.111421 21 6 0 -3.104083 2.706775 1.372732 22 6 0 2.426287 -1.374130 2.361331 23 6 0 -5.752167 -0.913297 -1.119027 24 6 0 3.960847 -0.571547 0.497305 25 6 0 -2.623202 3.808145 -0.348501 26 6 0 5.140770 -0.578611 1.264350 27 6 0 4.032145 -0.148797 -0.842486 28 6 0 6.350640 -0.176199 0.716924 29 6 0 5.237225 0.255587 -1.401438 30 6 0 6.408019 0.245224 -0.623965 31 6 0 7.653775 0.660979 -1.193393 32 1 0 -1.533014 -2.017057 1.028664 33 1 0 -0.384767 1.023463 1.175330 34 1 0 -1.874787 0.421722 1.936012 35 1 0 -0.169796 -2.146448 -1.712069 36 1 0 -1.811636 -2.719160 -1.354058 37 1 0 -0.415115 -3.509011 -0.603513 38 1 0 -1.072536 1.230980 -1.347557 39 1 0 -2.851247 0.073792 -2.536641 40 1 0 -6.007256 -1.483434 0.954258 41 1 0 -5.250690 -0.311767 -3.118299 42 1 0 -3.526340 2.338044 2.296670 43 1 0 3.115822 -1.436965 3.189976 44 1 0 -2.623956 4.576980 -1.108680 45 1 0 5.120606 -0.903773 2.298582 46 1 0 3.127291 -0.141045 -1.437753 47 1 0 7.252228 -0.187257 1.319270 48 1 0 5.278149 0.580038 -2.435444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466737 0.000000 3 F 8.799131 4.697035 0.000000 4 O 4.665800 4.289576 6.325966 0.000000 5 N 5.155289 3.667833 6.246955 2.951279 0.000000 6 N 2.575409 5.345919 8.760521 3.148065 4.819976 7 N 6.013476 4.804957 6.618536 2.798855 1.362796 8 N 7.243487 5.063057 6.489276 4.816507 2.198495 9 N 9.384196 12.886901 15.862006 9.584724 11.097008 10 C 3.911175 2.904334 5.695467 1.415912 2.499187 11 C 2.852292 3.097544 6.397136 2.406639 3.868565 12 C 3.742776 2.981144 6.412149 2.421986 1.458583 13 C 5.065878 2.381180 4.153007 2.433438 2.951509 14 C 3.920781 4.092932 6.409487 2.843196 5.066877 15 C 1.766600 4.158569 7.874861 3.047246 4.337001 16 C 5.270345 1.361528 3.602515 3.753643 3.521179 17 C 6.310670 3.628786 3.625511 2.763220 3.691961 18 C 2.552578 6.282387 10.028756 4.436411 5.691373 19 C 6.573966 2.343131 2.354212 4.888676 4.563896 20 C 7.453097 4.123764 2.364189 4.155819 4.696669 21 C 6.044842 3.893375 6.170615 4.229980 1.347009 22 C 1.723813 6.040331 10.205724 5.188733 5.935612 23 C 7.539274 3.601455 1.349288 5.014747 5.039787 24 C 3.997908 7.661920 11.190150 5.227979 6.632747 25 C 7.158157 5.456058 6.716376 4.048542 2.101180 26 C 4.723067 8.749661 12.494697 6.593983 7.748317 27 C 4.999925 8.097977 11.140015 4.952189 6.721961 28 C 6.100942 10.027675 13.603062 7.517268 8.763710 29 C 6.319810 9.462469 12.364584 6.121016 7.867140 30 C 6.794731 10.355499 13.551019 7.320093 8.823306 31 C 8.222088 11.747865 14.813639 8.545560 10.057824 32 H 2.777674 2.336779 6.101006 3.316656 4.136134 33 H 3.336774 3.898392 7.469191 2.615132 2.077552 34 H 3.495721 2.318620 6.359863 3.368886 2.063852 35 H 4.399867 4.956257 6.960940 2.559541 5.236185 36 H 4.788501 3.899324 5.474745 3.134515 5.219965 37 H 3.802842 4.595741 7.096019 3.870945 5.975610 38 H 5.273174 4.631250 6.426266 0.978394 2.456806 39 H 6.527550 4.507314 4.507450 2.344081 3.879011 40 H 6.968514 2.577327 2.617725 5.860177 5.267372 41 H 8.409343 5.207346 2.604845 4.775189 5.486875 42 H 5.953974 3.522124 6.184319 4.903504 2.135454 43 H 2.455488 6.854625 11.166442 6.236506 6.770218 44 H 8.089939 6.459439 7.227206 4.645539 3.142816 45 H 4.452002 8.719273 12.727837 7.087358 7.986344 46 H 4.934466 7.488134 10.224737 4.034315 6.085808 47 H 6.797070 10.880042 14.592332 8.552399 9.659793 48 H 7.142859 9.942037 12.486918 6.275606 8.177172 6 7 8 9 10 6 N 0.000000 7 N 5.100271 0.000000 8 N 6.974327 2.262425 0.000000 9 N 7.636463 10.687223 12.664353 0.000000 10 C 3.249576 3.008355 4.536498 10.423057 0.000000 11 C 2.507068 4.489626 5.987468 10.085210 1.572207 12 C 3.593837 2.448657 3.626266 10.458999 1.555481 13 C 4.698751 3.475373 4.472566 11.875457 1.542508 14 C 3.053212 5.433009 7.086539 10.153006 2.572132 15 C 1.300002 4.922632 6.533913 8.898583 2.579026 16 C 5.544496 4.371886 4.769565 12.972869 2.584750 17 C 5.536386 3.757490 4.791205 12.280396 2.561125 18 C 1.385210 6.020964 7.785734 6.883015 4.476123 19 C 6.879702 5.301572 5.333951 14.276260 3.879344 20 C 6.873909 4.792658 5.349597 13.639676 3.858975 21 C 6.070273 2.209451 1.328130 12.274127 3.633522 22 C 2.321409 6.534132 8.006566 7.792690 4.860552 23 C 7.429669 5.450867 5.581561 14.555630 4.346179 24 C 2.464482 6.719768 8.613630 5.408960 5.583091 25 C 6.410169 1.326951 1.359125 11.707804 4.165436 26 C 3.758758 7.884314 9.661935 4.843286 6.870553 27 C 2.843837 6.534752 8.611021 4.844076 5.649387 28 C 4.896321 8.737912 10.579890 3.518773 7.971360 29 C 4.232083 7.537050 9.625623 3.518994 6.941834 30 C 5.092876 8.588592 10.569468 2.595953 8.009446 31 C 6.490298 9.716181 11.699863 1.164518 9.328239 32 H 3.335734 5.005726 6.149252 10.970612 2.149219 33 H 2.966603 2.749143 4.169299 9.484618 2.168168 34 H 4.085764 3.319483 3.931918 11.152287 2.198927 35 H 2.835790 5.341278 7.232369 9.380460 2.853512 36 H 4.091028 5.570730 7.055850 11.123237 2.787848 37 H 3.281909 6.433123 8.042517 10.194327 3.518998 38 H 3.804709 1.944052 4.082151 9.747400 1.947704 39 H 5.319023 3.593398 5.007924 11.589079 2.726035 40 H 7.606269 6.137694 5.893598 15.110297 4.740123 41 H 7.619069 5.363454 5.929940 14.055769 4.728860 42 H 6.425827 3.238935 2.155321 12.888044 4.038912 43 H 3.364686 7.402529 8.758960 7.761593 5.882887 44 H 7.112381 2.106061 2.154571 11.857019 5.001963 45 H 4.121872 8.288314 9.906606 5.642985 7.159734 46 H 2.464481 5.813513 7.975279 5.660346 4.875831 47 H 5.861675 9.676832 11.438645 3.502222 8.946861 48 H 4.859198 7.679907 9.830651 3.502653 7.268128 11 12 13 14 15 11 C 0.000000 12 C 2.561510 0.000000 13 C 2.542918 2.544994 0.000000 14 C 1.539868 3.930614 3.090195 0.000000 15 C 1.512650 2.934084 3.901245 2.499201 0.000000 16 C 3.171308 3.120418 1.398485 3.830507 4.512392 17 C 3.595636 3.655970 1.400621 3.660400 4.953237 18 C 3.695029 4.487222 5.952261 4.305459 2.232478 19 C 4.455589 4.424774 2.458317 4.853157 5.853041 20 C 4.771120 4.823652 2.447834 4.713483 6.206787 21 C 4.946292 2.546843 3.676168 6.176163 5.475158 22 C 3.934116 4.642809 6.244014 4.769994 2.452318 23 C 5.093870 5.107505 2.803726 5.200711 6.559842 24 C 4.962782 5.601675 7.088110 5.365601 3.598132 25 C 5.687643 3.498799 4.299522 6.632694 6.185241 26 C 6.198000 6.733379 8.383893 6.649347 4.749586 27 C 5.245313 5.860556 7.107055 5.412029 4.137941 28 C 7.392210 7.861584 9.489697 7.729075 5.999445 29 C 6.610560 7.125418 8.377908 6.689436 5.526346 30 C 7.576877 8.040195 9.494447 7.753456 6.331633 31 C 8.953806 9.362258 10.795110 9.063165 7.744676 32 H 1.093008 2.828041 2.647606 2.153436 2.110627 33 H 2.802320 1.091790 3.480850 4.169178 2.592836 34 H 2.786112 1.089032 2.834724 4.261384 3.163155 35 H 2.176717 4.218181 3.560815 1.090727 2.764685 36 H 2.180651 4.265787 2.718019 1.092623 3.454292 37 H 2.170617 4.724871 4.031800 1.093243 2.722517 38 H 3.239479 2.427736 2.752891 3.809751 3.776120 39 H 3.791434 3.890212 2.135303 3.684795 4.987817 40 H 5.161544 5.107997 3.433451 5.622741 6.488042 41 H 5.656478 5.730036 3.432564 5.424236 7.066309 42 H 5.137966 2.884431 3.975694 6.451952 5.663112 43 H 4.967773 5.528538 7.248659 5.805564 3.511753 44 H 6.536412 4.482784 5.101587 7.351854 7.021023 45 H 6.385666 6.904230 8.649759 6.957906 4.881254 46 H 4.594252 5.273167 6.267855 4.649236 3.731636 47 H 8.330819 8.757708 10.470619 8.704931 6.895208 48 H 7.071176 7.558506 8.626473 7.014949 6.154586 16 17 18 19 20 16 C 0.000000 17 C 2.376005 0.000000 18 C 6.680782 6.871103 0.000000 19 C 1.387787 2.791057 8.042531 0.000000 20 C 2.762559 1.394925 8.206880 2.430555 0.000000 21 C 3.833446 4.349598 6.861113 4.600013 5.043826 22 C 6.704367 7.352610 1.374903 8.056673 8.617649 23 C 2.371177 2.391571 8.696494 1.389528 1.388686 24 C 7.955758 7.851868 1.474237 9.310690 9.222782 25 C 4.979592 4.409420 7.280981 5.664724 5.155231 26 C 9.169336 9.211172 2.517348 10.538507 10.579131 27 C 8.161292 7.638235 2.491372 9.467554 9.012702 28 C 10.367393 10.208253 3.789847 11.729668 11.589826 29 C 9.483770 8.808202 3.773562 10.773591 10.173213 30 C 10.516260 10.035166 4.287085 11.844345 11.413149 31 C 11.863524 11.254556 5.718505 13.177587 12.623423 32 H 2.750540 3.875784 4.322238 3.984470 4.844519 33 H 4.150710 4.513250 3.658427 5.485833 5.770719 34 H 2.899163 4.129413 4.835469 4.174905 5.123246 35 H 4.565101 3.869855 4.131588 5.586117 5.018066 36 H 3.363270 3.040239 5.372944 4.149142 3.879386 37 H 4.544453 4.663749 4.312789 5.509608 5.608113 38 H 4.046208 2.921255 4.972736 5.106278 4.246225 39 H 3.357193 1.083060 6.673015 3.874078 2.149028 40 H 2.155435 3.873991 8.687735 1.082996 3.416620 41 H 3.846293 2.168094 8.978539 3.405831 1.083818 42 H 3.758527 4.831711 7.138702 4.450775 5.403276 43 H 7.626331 8.394324 2.219614 8.966942 9.645616 44 H 5.869995 4.969219 7.982269 6.455540 5.625770 45 H 9.290948 9.600525 2.749840 10.662193 10.942526 46 H 7.405048 6.684833 2.681136 8.666476 8.047315 47 H 11.295471 11.235475 4.663555 12.666432 12.615862 48 H 9.822921 8.890253 4.640196 11.058767 10.222784 21 22 23 24 25 21 C 0.000000 22 C 6.943781 0.000000 23 C 5.130900 8.900133 0.000000 24 C 7.837538 2.544328 9.852511 0.000000 25 C 2.099263 7.726351 5.716305 7.952785 0.000000 26 C 8.875984 3.033914 11.155652 1.407346 9.062239 27 C 7.999202 3.787435 9.818030 1.406714 7.758547 28 C 9.906231 4.420369 12.263441 2.432210 9.876232 29 C 9.125884 4.971497 11.054990 2.432800 8.689975 30 C 10.026271 5.233401 12.225277 2.813007 9.712530 31 C 11.247301 6.641111 13.498265 4.244443 10.781222 32 H 4.990113 4.226750 4.861288 5.705642 6.084247 33 H 3.204245 3.880344 6.150130 4.678476 3.884212 34 H 2.655168 4.680301 5.113669 6.091887 4.152948 35 H 6.455990 4.891698 5.747628 4.942051 6.582985 36 H 6.208588 5.794239 4.340987 6.431279 6.653983 37 H 7.054934 4.628345 5.957149 5.384193 7.647316 38 H 3.702043 5.725750 5.152582 5.655756 3.169299 39 H 4.720140 7.344315 3.376286 7.485047 4.334207 40 H 5.114820 8.550816 2.165326 10.020152 6.414812 41 H 5.821415 9.491625 2.147185 9.899117 5.616863 42 H 1.080706 7.015567 5.214643 8.231732 3.158130 43 H 7.691564 1.079842 9.873346 2.951863 8.542153 44 H 3.144137 8.541759 6.318936 8.511532 1.081194 45 H 9.029881 2.735787 11.397252 2.167951 9.443293 46 H 7.405331 4.055237 8.918673 2.150489 7.060505 47 H 10.753207 5.077821 13.250914 3.414161 10.782802 48 H 9.449181 5.912777 11.208519 3.415033 8.786772 26 27 28 29 30 26 C 0.000000 27 C 2.419204 0.000000 28 C 1.387587 2.794268 0.000000 29 C 2.794927 1.388586 2.431787 0.000000 30 C 2.418751 2.418219 1.406724 1.405464 0.000000 31 C 3.727235 3.727610 2.459337 2.459133 1.431436 32 H 6.831110 6.161379 8.101725 7.543636 8.420754 33 H 5.753792 4.995486 6.856751 6.231866 7.070011 34 H 7.118275 6.552663 8.336746 7.857919 8.671188 35 H 6.286437 4.733191 7.231735 5.924707 7.083200 36 H 7.731362 6.404549 8.796498 7.651001 8.768314 37 H 6.553168 5.579092 7.656803 6.837970 7.787802 38 H 6.978671 5.311935 7.832355 6.384934 7.579842 39 H 8.873866 7.092305 9.763345 8.169769 9.456306 40 H 11.188983 10.285870 12.429111 11.619461 12.634006 41 H 11.281013 9.559127 12.219582 10.642644 11.935554 42 H 9.202790 8.553910 10.313668 9.737182 10.564160 43 H 2.923221 4.331256 4.262578 5.333495 5.311729 44 H 9.617815 8.167467 10.318378 8.975429 10.028741 45 H 1.084330 3.408965 2.131664 3.879157 3.393951 46 H 3.398077 1.083127 3.877351 2.147198 3.402152 47 H 2.148123 3.878609 1.084345 3.414469 2.162380 48 H 3.879409 2.149707 3.414609 1.084487 2.161056 31 32 33 34 35 31 C 0.000000 32 H 9.823772 0.000000 33 H 8.388110 3.253420 0.000000 34 H 10.032144 2.624449 1.777889 0.000000 35 H 8.328201 3.063776 4.293206 4.776085 0.000000 36 H 10.052122 2.499589 4.737192 4.549031 1.775333 37 H 9.101854 2.477827 4.869140 4.902090 1.773600 38 H 8.746266 4.050705 2.623175 3.475676 3.514944 39 H 10.606818 4.338293 4.556767 4.591203 3.577647 40 H 13.994095 4.506566 6.160016 4.655187 6.451731 41 H 13.083452 5.824640 6.625353 6.122155 5.582027 42 H 11.831655 4.954603 3.585388 2.555384 6.888181 43 H 6.648933 5.159404 4.729336 5.471135 5.943795 44 H 10.998818 7.017102 4.781020 5.205533 7.182720 45 H 4.589039 6.864601 5.940123 7.129090 6.754104 46 H 4.603478 5.596523 4.529771 6.059685 3.868808 47 H 2.682204 8.978480 7.733709 9.168077 8.253115 48 H 2.681946 8.070743 6.730745 8.384461 6.134909 36 37 38 39 40 36 H 0.000000 37 H 1.771286 0.000000 38 H 4.018696 4.842863 0.000000 39 H 3.206224 4.744281 2.432451 0.000000 40 H 4.945561 6.148306 6.084230 4.956987 0.000000 41 H 4.553590 6.318965 4.792971 2.498862 4.304755 42 H 6.468642 7.230410 4.530688 5.379914 4.749811 43 H 6.824376 5.581348 6.726773 8.407285 9.393144 44 H 7.345321 8.397466 3.695901 4.729634 7.240929 45 H 8.043220 6.771530 7.497100 9.374724 11.223749 46 H 5.571954 4.958607 4.419178 6.082485 9.537488 47 H 9.783192 8.574339 8.855793 10.817412 13.327687 48 H 7.894248 7.244967 6.475989 8.145773 11.962791 41 42 43 44 45 41 H 0.000000 42 H 6.270308 0.000000 43 H 10.538450 7.692008 0.000000 44 H 5.902385 4.174152 9.359008 0.000000 45 H 11.715667 9.234666 2.257884 10.080989 0.000000 46 H 8.546575 8.022631 4.805769 7.446133 4.302936 47 H 13.267648 11.113505 4.708628 11.230847 2.452807 48 H 10.588582 10.149016 6.355259 8.954280 4.963619 46 47 48 46 H 0.000000 47 H 4.961696 0.000000 48 H 2.478213 4.310870 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689667 0.0620832 0.0589362 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2000872124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= 0.000010 -0.000097 0.000093 Rot= 1.000000 -0.000062 -0.000012 0.000014 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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1637 723. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381439 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021143 0.000001479 -0.000064157 2 9 -0.000006084 0.000001061 -0.000002469 3 9 0.000003951 -0.000000138 0.000005676 4 8 0.000015874 0.000002455 -0.000009013 5 7 0.000011978 0.000008916 0.000036876 6 7 0.000036028 -0.000007504 0.000008229 7 7 0.000017532 0.000000857 -0.000037957 8 7 0.000040585 -0.000024886 -0.000003187 9 7 -0.000029017 -0.000009192 0.000013645 10 6 -0.000021635 -0.000016035 0.000044199 11 6 0.000001603 0.000011677 -0.000029159 12 6 0.000005826 0.000007649 -0.000012704 13 6 0.000001292 0.000017818 -0.000087137 14 6 0.000004930 -0.000013268 -0.000030114 15 6 -0.000008835 -0.000014819 0.000095273 16 6 -0.000034381 -0.000018870 0.000047155 17 6 0.000012588 0.000003849 0.000018637 18 6 -0.000050730 -0.000001793 -0.000024157 19 6 0.000023530 0.000000832 0.000019355 20 6 -0.000031593 -0.000009802 0.000017942 21 6 -0.000024431 -0.000007644 -0.000013347 22 6 0.000027061 0.000000094 0.000022217 23 6 0.000012890 0.000014151 -0.000040262 24 6 0.000031509 0.000000905 0.000002979 25 6 -0.000040204 0.000006587 0.000040751 26 6 0.000018929 0.000009126 -0.000015039 27 6 -0.000005146 0.000011924 -0.000035517 28 6 -0.000037892 -0.000013800 0.000013731 29 6 0.000001642 -0.000007550 0.000031355 30 6 -0.000002850 0.000004495 -0.000018033 31 6 0.000032529 0.000020247 -0.000016993 32 1 0.000014003 -0.000007834 0.000004479 33 1 0.000000826 0.000001608 -0.000000733 34 1 -0.000008902 -0.000001857 -0.000001684 35 1 -0.000003808 0.000005960 0.000008825 36 1 0.000000607 0.000001474 -0.000002499 37 1 -0.000003764 0.000001642 -0.000004577 38 1 -0.000001969 0.000012824 0.000000850 39 1 0.000010071 0.000003431 0.000007980 40 1 -0.000004565 -0.000004158 -0.000003308 41 1 -0.000003677 0.000003770 0.000000120 42 1 -0.000002344 0.000003081 0.000010305 43 1 0.000010905 -0.000000596 -0.000007389 44 1 0.000001812 0.000000029 0.000004586 45 1 -0.000005608 -0.000006700 0.000008584 46 1 0.000003028 0.000001381 0.000004016 47 1 0.000007993 0.000000151 0.000001703 48 1 -0.000000944 0.000006971 -0.000010035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095273 RMS 0.000020809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049831 RMS 0.000009941 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.64D-07 DEPred=-1.03D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 9.32D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00243 0.00353 0.00365 0.00625 Eigenvalues --- 0.00737 0.00956 0.01238 0.01375 0.01466 Eigenvalues --- 0.01646 0.01739 0.01789 0.01945 0.02003 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02401 0.02411 0.02445 0.02896 0.03480 Eigenvalues --- 0.03763 0.04642 0.04832 0.05007 0.05273 Eigenvalues --- 0.05509 0.05612 0.05623 0.05819 0.06227 Eigenvalues --- 0.07062 0.07947 0.08128 0.09387 0.12871 Eigenvalues --- 0.14911 0.15934 0.15992 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16029 0.16082 0.16135 0.16253 0.17190 Eigenvalues --- 0.17697 0.18984 0.19158 0.21874 0.22089 Eigenvalues --- 0.22481 0.22932 0.23567 0.23619 0.24068 Eigenvalues --- 0.24248 0.24739 0.24845 0.24989 0.25004 Eigenvalues --- 0.25046 0.25361 0.25691 0.25842 0.26072 Eigenvalues --- 0.26718 0.27140 0.27883 0.28554 0.30505 Eigenvalues --- 0.30961 0.32308 0.32661 0.33573 0.34429 Eigenvalues --- 0.34520 0.34619 0.34672 0.34826 0.35086 Eigenvalues --- 0.35365 0.35436 0.35472 0.35533 0.35543 Eigenvalues --- 0.35620 0.35637 0.35901 0.35917 0.36174 Eigenvalues --- 0.36231 0.40389 0.40778 0.41123 0.41535 Eigenvalues --- 0.41993 0.42448 0.43635 0.44815 0.45456 Eigenvalues --- 0.45842 0.46165 0.46608 0.46993 0.47090 Eigenvalues --- 0.47484 0.47858 0.48411 0.50753 0.51109 Eigenvalues --- 0.51818 0.53386 0.53993 0.55564 0.60211 Eigenvalues --- 0.62176 0.65886 1.25821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.47987389D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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: 1.23059 0.32774 -0.99306 0.43473 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00160730 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33839 -0.00005 -0.00006 -0.00015 -0.00021 3.33818 R2 3.25754 0.00003 0.00001 0.00005 0.00006 3.25759 R3 2.57291 -0.00000 -0.00001 -0.00001 -0.00003 2.57289 R4 2.54979 -0.00001 0.00003 -0.00000 0.00003 2.54982 R5 2.67569 0.00002 0.00004 0.00004 0.00008 2.67577 R6 1.84890 0.00001 0.00000 0.00002 0.00002 1.84892 R7 2.57531 0.00003 0.00006 0.00002 0.00008 2.57539 R8 2.75632 -0.00001 -0.00001 -0.00001 -0.00001 2.75631 R9 2.54548 -0.00000 -0.00003 -0.00000 -0.00003 2.54545 R10 2.45665 0.00001 -0.00000 0.00003 0.00003 2.45668 R11 2.61767 -0.00004 -0.00002 -0.00006 -0.00008 2.61759 R12 2.50757 0.00001 0.00001 0.00002 0.00002 2.50760 R13 2.50980 -0.00003 0.00001 -0.00003 -0.00003 2.50977 R14 2.56837 -0.00003 -0.00002 -0.00004 -0.00007 2.56831 R15 2.20062 -0.00003 -0.00001 -0.00001 -0.00003 2.20059 R16 2.97104 0.00002 -0.00001 0.00001 -0.00001 2.97104 R17 2.93943 -0.00001 -0.00002 0.00000 -0.00002 2.93942 R18 2.91492 0.00002 -0.00002 0.00003 0.00001 2.91492 R19 2.90993 0.00002 0.00001 0.00003 0.00004 2.90997 R20 2.85849 0.00002 0.00003 0.00003 0.00006 2.85855 R21 2.06549 -0.00000 0.00001 0.00001 0.00002 2.06550 R22 2.06318 0.00000 -0.00001 0.00001 -0.00000 2.06318 R23 2.05797 0.00000 0.00001 0.00000 0.00001 2.05799 R24 2.64275 0.00005 0.00003 0.00006 0.00010 2.64285 R25 2.64679 -0.00003 -0.00003 -0.00005 -0.00007 2.64672 R26 2.06117 -0.00001 -0.00001 -0.00002 -0.00003 2.06115 R27 2.06476 -0.00000 0.00000 0.00000 0.00001 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62254 -0.00002 0.00001 -0.00003 -0.00002 2.62252 R30 2.63603 0.00002 0.00002 0.00003 0.00005 2.63607 R31 2.04669 0.00000 0.00000 0.00000 0.00001 2.04669 R32 2.59819 0.00001 0.00001 0.00001 0.00002 2.59821 R33 2.78590 0.00002 0.00000 0.00004 0.00004 2.78594 R34 2.62583 0.00002 -0.00001 0.00003 0.00002 2.62585 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62424 -0.00003 -0.00002 -0.00004 -0.00006 2.62417 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00001 0.00001 0.00001 2.04225 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65950 -0.00001 -0.00000 -0.00001 -0.00002 2.65948 R41 2.65830 0.00002 -0.00001 0.00001 0.00001 2.65831 R42 2.04316 0.00000 0.00001 -0.00000 0.00001 2.04317 R43 2.62216 -0.00003 -0.00002 -0.00003 -0.00005 2.62211 R44 2.04909 0.00001 0.00001 0.00002 0.00003 2.04912 R45 2.62405 -0.00001 0.00000 -0.00000 0.00000 2.62405 R46 2.04681 -0.00001 -0.00000 -0.00001 -0.00001 2.04681 R47 2.65832 0.00001 -0.00000 0.00002 0.00001 2.65834 R48 2.04911 0.00001 0.00001 0.00001 0.00002 2.04913 R49 2.65594 -0.00001 -0.00001 -0.00001 -0.00003 2.65592 R50 2.04938 0.00001 0.00001 0.00001 0.00002 2.04940 R51 2.70502 0.00001 0.00001 0.00001 0.00003 2.70505 A1 1.55790 0.00001 0.00001 0.00003 0.00005 1.55795 A2 1.87560 0.00000 0.00004 -0.00002 0.00002 1.87562 A3 2.10123 0.00001 -0.00003 0.00002 -0.00001 2.10122 A4 1.90666 0.00000 -0.00000 0.00003 0.00002 1.90668 A5 2.27516 -0.00001 0.00002 -0.00005 -0.00003 2.27513 A6 1.96256 0.00001 0.00001 0.00001 0.00002 1.96258 A7 1.79297 -0.00002 0.00000 -0.00006 -0.00006 1.79291 A8 1.79304 0.00002 0.00004 -0.00001 0.00003 1.79308 A9 1.87069 -0.00001 -0.00000 -0.00006 -0.00006 1.87063 A10 1.90424 -0.00001 -0.00005 -0.00004 -0.00009 1.90414 A11 1.93048 0.00000 -0.00005 -0.00000 -0.00005 1.93043 A12 1.91924 0.00001 0.00005 0.00005 0.00010 1.91934 A13 1.91031 0.00001 0.00006 0.00001 0.00007 1.91038 A14 1.92806 -0.00001 -0.00001 0.00004 0.00002 1.92808 A15 1.94565 -0.00001 -0.00002 -0.00003 -0.00005 1.94560 A16 1.97976 0.00001 0.00004 0.00001 0.00005 1.97982 A17 1.85166 0.00001 0.00005 0.00004 0.00009 1.85174 A18 1.91835 0.00000 0.00000 0.00002 0.00002 1.91837 A19 1.89472 0.00000 -0.00002 0.00001 -0.00000 1.89472 A20 1.86914 -0.00001 -0.00006 -0.00005 -0.00011 1.86903 A21 1.95456 -0.00000 -0.00002 0.00004 0.00003 1.95459 A22 1.88910 0.00000 -0.00004 0.00004 -0.00001 1.88909 A23 1.87317 -0.00001 0.00002 -0.00008 -0.00006 1.87311 A24 1.89732 0.00000 0.00000 0.00001 0.00001 1.89733 A25 1.94227 -0.00000 0.00001 -0.00003 -0.00002 1.94224 A26 1.90628 0.00000 0.00003 0.00002 0.00005 1.90633 A27 2.14567 -0.00001 -0.00004 -0.00005 -0.00009 2.14558 A28 2.10992 0.00000 0.00001 0.00002 0.00004 2.10995 A29 2.02759 0.00001 0.00003 0.00002 0.00005 2.02764 A30 1.92885 -0.00001 -0.00003 -0.00005 -0.00008 1.92877 A31 1.93233 0.00000 -0.00000 -0.00000 -0.00000 1.93233 A32 1.91786 0.00000 0.00002 0.00001 0.00003 1.91788 A33 1.89900 0.00001 -0.00000 0.00002 0.00002 1.89901 A34 1.89548 0.00001 0.00001 0.00002 0.00003 1.89551 A35 1.88945 -0.00000 0.00000 0.00000 0.00001 1.88946 A36 1.97865 -0.00000 -0.00000 -0.00000 -0.00000 1.97865 A37 2.10617 0.00003 -0.00000 0.00009 0.00009 2.10626 A38 2.19772 -0.00003 0.00001 -0.00010 -0.00009 2.19764 A39 2.08123 0.00001 0.00001 0.00001 0.00002 2.08125 A40 2.04053 0.00000 0.00001 0.00003 0.00004 2.04056 A41 2.16143 -0.00001 -0.00002 -0.00003 -0.00006 2.16137 A42 2.13343 -0.00000 -0.00002 -0.00001 -0.00002 2.13341 A43 2.05965 -0.00001 -0.00002 -0.00004 -0.00007 2.05958 A44 2.09008 0.00001 0.00004 0.00005 0.00009 2.09017 A45 1.99846 0.00000 -0.00001 0.00001 0.00001 1.99846 A46 2.07734 0.00001 -0.00001 0.00002 0.00002 2.07735 A47 2.20739 -0.00001 0.00001 -0.00004 -0.00002 2.20737 A48 2.04635 0.00000 -0.00001 0.00000 -0.00001 2.04634 A49 2.11142 0.00001 -0.00001 0.00003 0.00002 2.11144 A50 2.12541 -0.00001 0.00002 -0.00004 -0.00001 2.12540 A51 2.06726 -0.00000 -0.00001 -0.00001 -0.00001 2.06724 A52 2.12068 0.00000 0.00000 0.00001 0.00001 2.12070 A53 2.09524 -0.00000 0.00001 -0.00000 0.00000 2.09525 A54 1.92918 -0.00001 -0.00002 -0.00001 -0.00002 1.92915 A55 2.14353 0.00001 0.00004 0.00003 0.00007 2.14360 A56 2.21046 -0.00000 -0.00002 -0.00003 -0.00005 2.21041 A57 1.92718 -0.00002 -0.00002 -0.00006 -0.00007 1.92710 A58 2.10384 0.00002 0.00002 0.00007 0.00009 2.10393 A59 2.25216 -0.00000 -0.00000 -0.00001 -0.00002 2.25215 A60 2.06874 -0.00001 -0.00002 -0.00003 -0.00005 2.06869 A61 2.08414 0.00000 -0.00001 0.00002 0.00000 2.08414 A62 2.13030 0.00001 0.00003 0.00002 0.00005 2.13035 A63 2.12480 -0.00002 -0.00000 -0.00003 -0.00004 2.12476 A64 2.08908 0.00001 0.00001 0.00002 0.00003 2.08911 A65 2.06930 0.00001 -0.00001 0.00002 0.00001 2.06931 A66 2.00290 0.00001 -0.00002 0.00005 0.00002 2.00292 A67 2.12322 -0.00001 0.00002 -0.00005 -0.00003 2.12319 A68 2.15706 0.00000 0.00000 -0.00000 0.00000 2.15706 A69 2.11127 -0.00000 0.00001 -0.00001 0.00000 2.11127 A70 2.10106 -0.00000 0.00001 -0.00003 -0.00002 2.10104 A71 2.07085 0.00001 -0.00001 0.00003 0.00002 2.07087 A72 2.11167 -0.00001 -0.00001 -0.00003 -0.00004 2.11164 A73 2.07515 0.00000 0.00001 0.00000 0.00001 2.07516 A74 2.09636 0.00001 0.00000 0.00003 0.00003 2.09638 A75 2.09266 0.00000 0.00002 0.00001 0.00003 2.09269 A76 2.09770 0.00000 -0.00001 0.00001 0.00000 2.09771 A77 2.09282 -0.00000 -0.00001 -0.00002 -0.00003 2.09279 A78 2.09223 0.00001 0.00003 0.00002 0.00005 2.09227 A79 2.09864 -0.00000 -0.00002 -0.00001 -0.00003 2.09861 A80 2.09232 -0.00000 -0.00000 -0.00001 -0.00002 2.09230 A81 2.08923 -0.00000 -0.00003 -0.00001 -0.00004 2.08919 A82 2.09635 0.00000 0.00002 0.00001 0.00003 2.09638 A83 2.09760 0.00000 0.00001 0.00001 0.00002 2.09762 A84 3.14151 -0.00000 -0.00001 0.00003 0.00003 3.14153 A85 3.14122 0.00000 -0.00009 0.00023 0.00014 3.14136 D1 0.00661 0.00000 0.00006 0.00015 0.00021 0.00682 D2 3.11217 0.00000 0.00007 -0.00002 0.00005 3.11222 D3 -0.00327 -0.00000 -0.00003 -0.00010 -0.00013 -0.00340 D4 3.13665 -0.00000 0.00020 -0.00002 0.00018 3.13683 D5 -2.79906 -0.00000 0.00040 -0.00026 0.00014 -2.79892 D6 -0.72153 0.00001 0.00043 -0.00025 0.00018 -0.72136 D7 1.40274 -0.00000 0.00035 -0.00024 0.00011 1.40285 D8 3.12333 -0.00000 -0.00044 -0.00006 -0.00051 3.12283 D9 -0.00240 0.00000 0.00007 0.00015 0.00022 -0.00218 D10 -0.98765 0.00000 -0.00017 0.00014 -0.00004 -0.98769 D11 1.10358 0.00000 -0.00021 0.00020 -0.00001 1.10357 D12 -3.12416 0.00001 -0.00019 0.00020 0.00001 -3.12415 D13 2.13430 -0.00001 -0.00081 -0.00013 -0.00094 2.13336 D14 -2.05766 -0.00000 -0.00085 -0.00006 -0.00091 -2.05857 D15 -0.00221 -0.00000 -0.00082 -0.00006 -0.00089 -0.00310 D16 -0.00231 -0.00001 0.00004 -0.00046 -0.00042 -0.00273 D17 -3.13817 0.00000 0.00004 0.00001 0.00005 -3.13812 D18 -3.12596 -0.00000 0.00062 -0.00022 0.00041 -3.12555 D19 0.02137 0.00001 0.00062 0.00025 0.00087 0.02224 D20 -0.00800 -0.00000 -0.00007 -0.00015 -0.00022 -0.00822 D21 -3.11132 -0.00000 -0.00008 0.00002 -0.00006 -3.11138 D22 0.00551 0.00000 0.00004 0.00008 0.00012 0.00563 D23 -3.13478 -0.00000 -0.00008 0.00000 -0.00008 -3.13486 D24 0.00646 0.00000 -0.00016 0.00020 0.00004 0.00650 D25 -3.13945 -0.00000 -0.00001 -0.00015 -0.00016 -3.13961 D26 0.00582 0.00001 -0.00013 0.00054 0.00041 0.00623 D27 3.14140 -0.00000 -0.00012 0.00005 -0.00008 3.14132 D28 -0.00783 -0.00000 0.00019 -0.00046 -0.00028 -0.00811 D29 3.13817 -0.00000 0.00003 -0.00010 -0.00007 3.13810 D30 -0.92801 -0.00000 0.00006 -0.00013 -0.00007 -0.92808 D31 1.24861 -0.00000 0.00008 -0.00012 -0.00004 1.24857 D32 -2.98752 -0.00000 0.00006 -0.00015 -0.00009 -2.98762 D33 -2.99583 0.00000 0.00009 -0.00007 0.00002 -2.99582 D34 -0.81922 0.00001 0.00011 -0.00006 0.00005 -0.81917 D35 1.22783 0.00000 0.00009 -0.00010 -0.00000 1.22783 D36 1.16632 -0.00000 0.00004 -0.00016 -0.00012 1.16619 D37 -2.94025 0.00000 0.00005 -0.00015 -0.00009 -2.94035 D38 -0.89320 -0.00000 0.00004 -0.00018 -0.00014 -0.89335 D39 1.14691 0.00001 -0.00006 0.00014 0.00008 1.14699 D40 -0.93951 0.00000 0.00000 0.00006 0.00007 -0.93944 D41 -3.03963 -0.00000 -0.00004 0.00005 0.00001 -3.03963 D42 -3.08923 -0.00000 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-3.12126 D61 1.05626 0.00000 0.00016 0.00021 0.00036 1.05662 D62 -1.03002 0.00000 0.00014 0.00020 0.00034 -1.02968 D63 1.96201 0.00000 0.00000 -0.00029 -0.00028 1.96172 D64 -1.22044 -0.00000 0.00001 -0.00047 -0.00046 -1.22089 D65 -2.12990 -0.00000 0.00001 -0.00030 -0.00029 -2.13020 D66 0.97084 -0.00001 0.00001 -0.00048 -0.00047 0.97037 D67 -0.07482 -0.00000 -0.00004 -0.00031 -0.00035 -0.07516 D68 3.02593 -0.00001 -0.00004 -0.00049 -0.00052 3.02541 D69 -0.00159 0.00000 -0.00000 0.00000 -0.00000 -0.00159 D70 3.14104 -0.00000 -0.00002 -0.00003 -0.00005 3.14098 D71 3.13577 0.00000 0.00005 0.00006 0.00011 3.13588 D72 -0.00479 0.00000 0.00003 0.00002 0.00006 -0.00473 D73 -3.14140 0.00000 0.00003 0.00003 0.00006 -3.14134 D74 0.00762 0.00000 0.00004 0.00002 0.00006 0.00768 D75 0.00433 -0.00000 -0.00003 -0.00002 -0.00005 0.00428 D76 -3.12983 -0.00000 -0.00001 -0.00003 -0.00005 -3.12988 D77 -3.13870 -0.00000 -0.00004 -0.00004 -0.00008 -3.13878 D78 0.00305 -0.00000 -0.00003 -0.00005 -0.00008 0.00297 D79 0.00188 -0.00000 -0.00002 -0.00001 -0.00003 0.00185 D80 -3.13955 -0.00000 -0.00001 -0.00001 -0.00003 -3.13958 D81 -0.00110 0.00000 0.00001 0.00001 0.00002 -0.00108 D82 -3.14131 0.00000 0.00000 -0.00001 -0.00001 -3.14132 D83 3.13294 0.00000 -0.00001 0.00002 0.00001 3.13295 D84 -0.00727 -0.00000 -0.00002 0.00000 -0.00001 -0.00729 D85 -0.00038 0.00000 0.00000 0.00004 0.00004 -0.00034 D86 -3.14012 -0.00000 -0.00026 -0.00005 -0.00030 -3.14043 D87 3.13979 0.00000 0.00014 0.00012 0.00026 3.14005 D88 0.00005 0.00000 -0.00012 0.00003 -0.00008 -0.00003 D89 -3.09158 -0.00000 -0.00237 0.00005 -0.00233 -3.09391 D90 0.05052 -0.00000 -0.00236 0.00005 -0.00231 0.04821 D91 0.05149 -0.00000 -0.00252 -0.00004 -0.00255 0.04894 D92 -3.08959 -0.00000 -0.00251 -0.00003 -0.00254 -3.09213 D93 -3.14133 -0.00000 0.00001 -0.00000 0.00001 -3.14132 D94 0.00172 -0.00000 -0.00001 -0.00001 -0.00002 0.00171 D95 0.00010 -0.00000 0.00001 0.00000 0.00001 0.00012 D96 -3.14003 -0.00000 -0.00001 -0.00000 -0.00001 -3.14004 D97 3.14097 0.00000 -0.00001 0.00000 -0.00000 3.14097 D98 -0.00209 0.00000 0.00001 0.00001 0.00002 -0.00207 D99 -0.00198 0.00000 0.00000 0.00002 0.00002 -0.00196 D100 3.13815 0.00000 0.00002 0.00002 0.00004 3.13819 D101 -3.13918 -0.00000 -0.00012 0.00001 -0.00012 -3.13929 D102 0.00608 -0.00000 -0.00030 0.00002 -0.00028 0.00579 D103 0.00191 -0.00000 -0.00013 -0.00000 -0.00013 0.00178 D104 -3.13602 -0.00000 -0.00031 0.00001 -0.00030 -3.13632 D105 3.13968 0.00000 0.00009 -0.00001 0.00009 3.13977 D106 -0.00031 -0.00000 0.00006 -0.00001 0.00005 -0.00026 D107 -0.00141 0.00000 0.00010 0.00000 0.00010 -0.00131 D108 -3.14141 -0.00000 0.00007 -0.00000 0.00007 -3.14134 D109 -0.00114 0.00000 0.00007 0.00001 0.00008 -0.00106 D110 -3.14092 -0.00000 -0.00002 -0.00000 -0.00002 -3.14094 D111 3.13686 0.00000 0.00025 -0.00000 0.00024 3.13710 D112 -0.00292 -0.00000 0.00015 -0.00001 0.00014 -0.00279 D113 0.00016 -0.00000 -0.00001 -0.00001 -0.00002 0.00013 D114 -3.14067 -0.00000 -0.00004 -0.00000 -0.00004 -3.14071 D115 3.14013 -0.00000 0.00002 -0.00000 0.00001 3.14015 D116 -0.00069 0.00000 -0.00001 0.00001 -0.00001 -0.00070 D117 -0.00016 -0.00000 0.00002 -0.00001 0.00000 -0.00015 D118 -3.14132 -0.00000 -0.00003 -0.00002 -0.00005 -3.14137 D119 3.13963 0.00000 0.00011 -0.00000 0.00011 3.13974 D120 -0.00154 -0.00000 0.00007 -0.00000 0.00006 -0.00148 D121 0.00064 0.00000 -0.00005 0.00001 -0.00003 0.00061 D122 -3.14138 0.00000 -0.00000 0.00002 0.00002 -3.14136 D123 3.14147 0.00000 -0.00002 0.00001 -0.00001 3.14146 D124 -0.00055 0.00000 0.00003 0.00001 0.00004 -0.00051 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.010580 0.000006 NO RMS Displacement 0.001607 0.000004 NO Predicted change in Energy=-6.933017D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764572 -1.780672 2.571652 2 9 0 -3.577825 -1.140284 1.742779 3 9 0 -7.049506 -1.127733 -1.420975 4 8 0 -0.882519 0.274365 -1.279563 5 7 0 -2.122180 2.064633 0.712462 6 7 0 1.551488 -1.020580 0.240279 7 7 0 -1.798572 2.771041 -0.407177 8 7 0 -3.447055 3.818891 0.734342 9 7 0 8.667819 0.998001 -1.656931 10 6 0 -1.573762 -0.217555 -0.145929 11 6 0 -0.893285 -1.575576 0.259728 12 6 0 -1.443448 0.809532 1.014934 13 6 0 -3.058544 -0.466937 -0.481449 14 6 0 -0.818149 -2.546823 -0.932874 15 6 0 0.479894 -1.401718 0.869936 16 6 0 -3.987588 -0.911385 0.464727 17 6 0 -3.547711 -0.258885 -1.777234 18 6 0 2.666106 -0.992510 1.062187 19 6 0 -5.327089 -1.141057 0.183817 20 6 0 -4.884622 -0.475235 -2.111519 21 6 0 -3.105292 2.705865 1.373296 22 6 0 2.426495 -1.374030 2.361195 23 6 0 -5.752010 -0.912925 -1.119338 24 6 0 3.961085 -0.571638 0.497093 25 6 0 -2.624408 3.807987 -0.347442 26 6 0 5.140459 -0.576073 1.264985 27 6 0 4.032988 -0.151760 -0.843572 28 6 0 6.350404 -0.174039 0.717507 29 6 0 5.238182 0.252250 -1.402551 30 6 0 6.408448 0.244446 -0.624280 31 6 0 7.654305 0.659863 -1.193769 32 1 0 -1.532711 -2.017239 1.028334 33 1 0 -0.385033 1.023634 1.175940 34 1 0 -1.875016 0.421422 1.936414 35 1 0 -0.169372 -2.145401 -1.712363 36 1 0 -1.811307 -2.718184 -1.354898 37 1 0 -0.414959 -3.508474 -0.604479 38 1 0 -1.072501 1.231795 -1.346718 39 1 0 -2.850999 0.074816 -2.536351 40 1 0 -6.007281 -1.483775 0.953729 41 1 0 -5.250497 -0.310673 -3.118351 42 1 0 -3.527646 2.336758 2.297048 43 1 0 3.116108 -1.437068 3.189759 44 1 0 -2.625323 4.577047 -1.107398 45 1 0 5.119745 -0.898736 2.300006 46 1 0 3.128544 -0.145979 -1.439478 47 1 0 7.251577 -0.183028 1.320526 48 1 0 5.279586 0.574439 -2.437256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466939 0.000000 3 F 8.799274 4.697028 0.000000 4 O 4.665614 4.289575 6.325946 0.000000 5 N 5.155220 3.667690 6.246703 2.951268 0.000000 6 N 2.575321 5.346184 8.760613 3.148205 4.820511 7 N 6.013420 4.804843 6.618197 2.798857 1.362837 8 N 7.243522 5.062357 6.487844 4.816255 2.198452 9 N 9.384202 12.887439 15.862179 9.585146 11.098459 10 C 3.911060 2.904293 5.695431 1.415955 2.499196 11 C 2.852288 3.097689 6.397217 2.406619 3.868627 12 C 3.742710 2.981125 6.412062 2.421934 1.458576 13 C 5.065920 2.381226 4.152967 2.433434 2.951449 14 C 3.920931 4.093078 6.409514 2.843139 5.066868 15 C 1.766489 4.158760 7.874974 3.047257 4.337185 16 C 5.270467 1.361513 3.602502 3.753665 3.521052 17 C 6.310661 3.628810 3.625518 2.763201 3.691810 18 C 2.552551 6.282652 10.028834 4.436385 5.691759 19 C 6.574132 2.343137 2.354199 4.888671 4.563700 20 C 7.453164 4.123787 2.364175 4.155824 4.696476 21 C 6.044909 3.892643 6.169380 4.229725 1.346993 22 C 1.723844 6.040607 10.205884 5.188632 5.935754 23 C 7.539380 3.601457 1.349304 5.014706 5.039545 24 C 3.997906 7.662262 11.190234 5.228072 6.633432 25 C 7.158171 5.455586 6.715303 4.048396 2.101170 26 C 4.723010 8.749577 12.494557 6.593500 7.747550 27 C 4.999965 8.098819 11.140358 4.953169 6.724562 28 C 6.100872 10.027689 13.602949 7.516950 8.763353 29 C 6.319829 9.463309 12.364949 6.121976 7.869748 30 C 6.794735 10.355969 13.551167 7.320417 8.824487 31 C 8.222106 11.748387 14.813817 8.545955 10.059163 32 H 2.777644 2.337086 6.101259 3.316714 4.136294 33 H 3.336725 3.898431 7.469106 2.615032 2.077540 34 H 3.495736 2.318615 6.359818 3.368856 2.063805 35 H 4.399781 4.956392 6.961091 2.559524 5.236184 36 H 4.788724 3.899482 5.474726 3.134274 5.219766 37 H 3.803210 4.595832 7.095901 3.870946 5.975656 38 H 5.272895 4.631242 6.426311 0.978405 2.456759 39 H 6.527395 4.507294 4.507510 2.343981 3.878832 40 H 6.968774 2.577371 2.617675 5.860191 5.267202 41 H 8.409406 5.207368 2.604823 4.775211 5.486673 42 H 5.954139 3.521300 6.183032 4.903296 2.135486 43 H 2.455573 6.854967 11.166658 6.236414 6.770418 44 H 8.089956 6.458997 7.226081 4.645436 3.142812 45 H 4.451869 8.718749 12.727483 7.086372 7.984193 46 H 4.934547 7.489379 10.225306 4.036198 6.089972 47 H 6.796985 10.879824 14.592096 8.551795 9.658625 48 H 7.142903 9.943173 12.487463 6.277089 8.180925 6 7 8 9 10 6 N 0.000000 7 N 5.100832 0.000000 8 N 6.974955 2.262422 0.000000 9 N 7.636507 10.688821 12.666719 0.000000 10 C 3.249799 3.008404 4.536188 10.423564 0.000000 11 C 2.507053 4.489698 5.987259 10.085216 1.572205 12 C 3.594307 2.448679 3.626212 10.460024 1.555473 13 C 4.698915 3.475277 4.471846 11.875832 1.542512 14 C 3.053012 5.432979 7.086118 10.152518 2.572105 15 C 1.300018 4.922839 6.534070 8.898641 2.579095 16 C 5.544697 4.371758 4.768687 12.973300 2.584735 17 C 5.536458 3.757259 4.790239 12.280612 2.561121 18 C 1.385170 6.021354 7.786386 6.883044 4.476224 19 C 6.879864 5.301342 5.332794 14.276603 3.879311 20 C 6.873999 4.792369 5.348368 13.639858 3.858981 21 C 6.070891 2.209491 1.328115 12.276206 3.633183 22 C 2.321389 6.534270 8.006977 7.792688 4.860573 23 C 7.429754 5.450547 5.580236 14.555828 4.346128 24 C 2.464480 6.720480 8.614730 5.408968 5.583313 25 C 6.410817 1.326963 1.359089 11.710046 4.165268 26 C 3.758766 7.883492 9.661402 4.843302 6.870224 27 C 2.843840 6.537606 8.614344 4.844085 5.650370 28 C 4.896323 8.737518 10.579885 3.518813 7.971187 29 C 4.232103 7.539958 9.629152 3.518987 6.942794 30 C 5.092918 8.589877 10.571351 2.595953 8.009865 31 C 6.490359 9.717648 11.702020 1.164503 9.328722 32 H 3.335663 5.005897 6.149110 10.970558 2.149289 33 H 2.967218 2.749142 4.169466 9.485776 2.168171 34 H 4.086218 3.319484 3.931804 11.153293 2.198909 35 H 2.835383 5.341273 7.232036 9.379765 2.853527 36 H 4.090824 5.570451 7.055065 11.122650 2.787683 37 H 3.281790 6.433166 8.042159 10.193764 3.518983 38 H 3.804875 1.944015 4.081958 9.748063 1.947761 39 H 5.318971 3.593135 5.007076 11.589168 2.725973 40 H 7.606480 6.137488 5.892466 15.110702 4.740111 41 H 7.619145 5.363135 5.928654 14.055885 4.728884 42 H 6.426478 3.239002 2.155287 12.890135 4.038603 43 H 3.364659 7.402716 8.759525 7.761537 5.882933 44 H 7.113045 2.106059 2.154542 11.859452 5.001841 45 H 4.121867 8.286085 9.904412 5.643030 7.158886 46 H 2.464471 5.818172 7.980237 5.660348 4.877507 47 H 5.861692 9.675570 11.437643 3.502260 8.946412 48 H 4.859218 7.684178 9.835638 3.502633 7.269513 11 12 13 14 15 11 C 0.000000 12 C 2.561593 0.000000 13 C 2.542984 2.545009 0.000000 14 C 1.539891 3.930659 3.090159 0.000000 15 C 1.512681 2.934262 3.901359 2.499261 0.000000 16 C 3.171417 3.120406 1.398537 3.830573 4.512540 17 C 3.595674 3.655905 1.400582 3.660344 4.953301 18 C 3.695020 4.487541 5.952366 4.305368 2.232473 19 C 4.455692 4.424729 2.458315 4.853217 5.853184 20 C 4.771198 4.823590 2.447807 4.713479 6.206890 21 C 4.946084 2.546808 3.675451 6.175774 5.475324 22 C 3.934174 4.642933 6.244125 4.770120 2.452320 23 C 5.093932 5.107415 2.803671 5.200710 6.559937 24 C 4.962775 5.602211 7.088279 5.365374 3.598157 25 C 5.687547 3.498781 4.299001 6.632414 6.185445 26 C 6.198033 6.732775 8.383650 6.649771 4.749591 27 C 5.245253 5.862549 7.107763 5.410899 4.137992 28 C 7.392219 7.861298 9.489551 7.729296 5.999443 29 C 6.610522 7.127340 8.378622 6.688389 5.526400 30 C 7.576889 8.041058 9.494757 7.753071 6.331689 31 C 8.953833 9.363220 10.795472 9.062747 7.744751 32 H 1.093018 2.828212 2.647838 2.153461 2.110578 33 H 2.802437 1.091790 3.480862 4.169274 2.593081 34 H 2.786229 1.089039 2.834780 4.261486 3.163355 35 H 2.176670 4.218181 3.560857 1.090713 2.764577 36 H 2.180673 4.265701 2.717835 1.092626 3.454356 37 H 2.170656 4.724984 4.031703 1.093242 2.722698 38 H 3.239463 2.427614 2.752953 3.809714 3.776094 39 H 3.791371 3.890069 2.135227 3.684645 4.987765 40 H 5.161688 5.107991 3.433474 5.622849 6.488235 41 H 5.656563 5.729968 3.432541 5.424241 7.066414 42 H 5.137790 2.884461 3.975023 6.451599 5.663323 43 H 4.967846 5.528709 7.248810 5.805690 3.511758 44 H 6.536342 4.482778 5.101105 7.351589 7.021243 45 H 6.385717 6.902543 8.649125 6.958900 4.881220 46 H 4.594144 5.276387 6.269043 4.647267 3.731705 47 H 8.330861 8.756827 10.470258 8.705504 6.895210 48 H 7.071112 7.561222 8.627518 7.013402 6.154653 16 17 18 19 20 16 C 0.000000 17 C 2.376054 0.000000 18 C 6.680957 6.871103 0.000000 19 C 1.387777 2.791081 8.042685 0.000000 20 C 2.762596 1.394949 8.206917 2.430568 0.000000 21 C 3.832551 4.348714 6.861764 4.598919 5.042752 22 C 6.704558 7.352638 1.374915 8.056881 8.617740 23 C 2.371171 2.391554 8.696556 1.389538 1.388653 24 C 7.955996 7.851904 1.474257 9.310884 9.222835 25 C 4.978991 4.408655 7.281577 5.663900 5.154273 26 C 9.169192 9.210864 2.517333 10.538392 10.578903 27 C 8.162004 7.638730 2.491414 9.468119 9.013106 28 C 10.367336 10.208017 3.789822 11.729612 11.589647 29 C 9.484492 8.808721 3.773583 10.774173 10.173643 30 C 10.516627 10.035326 4.287115 11.844639 11.413293 31 C 11.863941 11.254764 5.718549 13.177923 12.623605 32 H 2.750815 3.875983 4.322186 3.984747 4.844766 33 H 4.150726 4.513161 3.658856 5.485810 5.770641 34 H 2.899172 4.129395 4.835832 4.174895 5.123229 35 H 4.565226 3.869926 4.131250 5.586255 5.018202 36 H 3.363295 3.040003 5.372847 4.149180 3.879247 37 H 4.544420 4.663617 4.312866 5.509546 5.607994 38 H 4.046268 2.921324 4.972680 5.106318 4.246309 39 H 3.357216 1.083063 6.672864 3.874104 2.149107 40 H 2.155438 3.874016 8.687966 1.082997 3.416616 41 H 3.846329 2.168123 8.978553 3.405836 1.083816 42 H 3.757577 4.830894 7.139431 4.449600 5.402236 43 H 7.626574 8.394380 2.219616 8.967212 9.645742 44 H 5.869432 4.968473 7.982875 6.454727 5.624789 45 H 9.290421 9.599901 2.749788 10.661770 10.942041 46 H 7.406158 6.685748 2.681193 8.667353 8.048036 47 H 11.295208 11.235056 4.663533 12.666206 12.615531 48 H 9.823935 8.891076 4.640227 11.059589 10.223456 21 22 23 24 25 21 C 0.000000 22 C 6.944218 0.000000 23 C 5.129716 8.900263 0.000000 24 C 7.838587 2.544341 9.852591 0.000000 25 C 2.099253 7.726684 5.715307 7.953809 0.000000 26 C 8.875543 3.033811 11.155463 1.407338 9.061626 27 C 8.002223 3.787518 9.818432 1.406716 7.761873 28 C 9.906266 4.420266 12.263295 2.432183 9.876128 29 C 9.129026 4.971533 11.055413 2.432779 8.693494 30 C 10.027969 5.233400 12.225439 2.813016 9.714317 31 C 11.249217 6.641120 13.498463 4.244465 10.783269 32 H 4.989962 4.226767 4.861532 5.705592 6.084228 33 H 3.204475 3.880504 6.150042 4.679152 3.884343 34 H 2.655064 4.680501 5.113628 6.092446 4.152880 35 H 6.455672 4.891566 5.747741 4.941569 6.582783 36 H 6.207878 5.794399 4.340921 6.431021 6.653346 37 H 7.054609 4.628708 5.957019 5.384071 7.647113 38 H 3.701837 5.725550 5.152605 5.655882 3.169185 39 H 4.719368 7.344185 3.376304 7.484930 4.333502 40 H 5.113772 8.551116 2.165327 10.020420 6.414018 41 H 5.820336 9.491700 2.147156 9.899131 5.615839 42 H 1.080713 7.016115 5.213438 8.232843 3.158114 43 H 7.692155 1.079841 9.873529 2.951848 8.542594 44 H 3.144127 8.542092 6.317921 8.512586 1.081197 45 H 9.027911 2.735552 11.396806 2.167944 9.441088 46 H 7.409820 4.055379 8.919358 2.150492 7.065610 47 H 10.752359 5.077685 13.250621 3.414146 10.781715 48 H 9.453543 5.912850 11.209161 3.415018 8.791830 26 27 28 29 30 26 C 0.000000 27 C 2.419204 0.000000 28 C 1.387563 2.794259 0.000000 29 C 2.794891 1.388587 2.431749 0.000000 30 C 2.418754 2.418239 1.406730 1.405450 0.000000 31 C 3.727255 3.727641 2.459375 2.459145 1.431450 32 H 6.831118 6.161254 8.101698 7.543525 8.420711 33 H 5.753091 4.997888 6.856434 6.234115 7.071019 34 H 7.117774 6.554493 8.336537 7.859700 8.672039 35 H 6.286629 4.731726 7.231737 5.923373 7.082585 36 H 7.731719 6.403418 8.796651 7.649904 8.767859 37 H 6.554124 5.577537 7.657430 6.836516 7.787405 38 H 6.977841 5.313512 7.831789 6.386497 7.580329 39 H 8.873399 7.092680 9.762957 8.170179 9.456328 40 H 11.188964 10.286474 12.429143 11.620080 12.634365 41 H 11.280782 9.559444 12.219386 10.642990 11.935642 42 H 9.202488 8.556834 10.313822 9.740223 10.565884 43 H 2.923023 4.331333 4.262387 5.333507 5.311675 44 H 9.617183 8.170944 10.318274 8.979181 10.030646 45 H 1.084347 3.408974 2.131669 3.879139 3.393976 46 H 3.398073 1.083123 3.877338 2.147212 3.402168 47 H 2.148112 3.878610 1.084355 3.414436 2.162376 48 H 3.879385 2.149698 3.414586 1.084498 2.161043 31 32 33 34 35 31 C 0.000000 32 H 9.823741 0.000000 33 H 8.389208 3.253592 0.000000 34 H 10.033089 2.624662 1.777929 0.000000 35 H 8.327567 3.063746 4.293202 4.776126 0.000000 36 H 10.051615 2.499747 4.737151 4.549057 1.775334 37 H 9.101391 2.477747 4.869373 4.902243 1.773609 38 H 8.746866 4.050789 2.622928 3.475586 3.514938 39 H 10.606895 4.338382 4.556572 4.591112 3.577630 40 H 13.994494 4.506875 6.160044 4.655218 6.451897 41 H 13.083573 5.824886 6.625259 6.122131 5.582191 42 H 11.833589 4.954462 3.585693 2.555339 6.887897 43 H 6.648885 5.159445 4.729535 5.471396 5.943645 44 H 11.001025 7.017105 4.781138 5.205476 7.182547 45 H 4.589083 6.864647 5.938149 7.127532 6.754854 46 H 4.603506 5.596340 4.533611 6.062525 3.866317 47 H 2.682226 8.978498 7.732706 9.167299 8.253473 48 H 2.681949 8.070595 6.733860 8.386939 6.133037 36 37 38 39 40 36 H 0.000000 37 H 1.771292 0.000000 38 H 4.018487 4.842875 0.000000 39 H 3.205875 4.744090 2.432464 0.000000 40 H 4.945677 6.148291 6.084277 4.957014 0.000000 41 H 4.553450 6.318855 4.793072 2.498984 4.304734 42 H 6.467996 7.230105 4.530531 5.379218 4.748638 43 H 6.824557 5.581702 6.726582 8.407169 9.393520 44 H 7.344677 8.397279 3.695841 4.728946 7.240128 45 H 8.044141 6.773457 7.495444 9.373949 11.223433 46 H 5.570056 4.955806 4.422177 6.083323 9.538367 47 H 9.783699 8.575547 8.854727 10.816839 13.327557 48 H 7.892631 7.242727 6.478457 8.146524 11.963628 41 42 43 44 45 41 H 0.000000 42 H 6.269263 0.000000 43 H 10.538553 7.692734 0.000000 44 H 5.901295 4.174127 9.359443 0.000000 45 H 11.715219 9.232866 2.257438 10.078724 0.000000 46 H 8.547168 8.026860 4.805924 7.451459 4.302937 47 H 13.267320 11.112811 4.708370 11.229705 2.452819 48 H 10.589144 10.153164 6.355321 8.959742 4.963613 46 47 48 46 H 0.000000 47 H 4.961692 0.000000 48 H 2.478214 4.310851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689990 0.0620745 0.0589347 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1910542848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= 0.000008 -0.000091 0.000009 Rot= 1.000000 -0.000029 -0.000007 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1652 1450. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2364 2257. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381445 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008961 0.000010609 -0.000019487 2 9 -0.000001267 -0.000002610 -0.000001855 3 9 0.000011510 0.000001423 0.000004813 4 8 0.000012885 0.000000770 -0.000001797 5 7 0.000002426 -0.000024581 -0.000011068 6 7 0.000020494 0.000010949 -0.000006817 7 7 0.000001919 -0.000000945 -0.000001419 8 7 -0.000014432 -0.000026815 -0.000015738 9 7 -0.000000415 0.000005084 0.000002660 10 6 -0.000004497 0.000005853 0.000008433 11 6 0.000000402 -0.000006003 -0.000010098 12 6 -0.000003088 0.000000330 0.000006108 13 6 -0.000001740 0.000005336 -0.000022410 14 6 0.000002376 -0.000004541 -0.000015703 15 6 -0.000007491 -0.000019781 0.000040553 16 6 -0.000022921 -0.000007356 0.000012348 17 6 0.000001500 0.000001248 0.000004338 18 6 -0.000029276 -0.000005862 -0.000013801 19 6 0.000026112 -0.000000500 0.000019943 20 6 -0.000006842 -0.000000993 0.000007251 21 6 0.000012681 0.000023403 0.000023174 22 6 0.000014218 -0.000007023 0.000006113 23 6 -0.000013317 0.000005261 -0.000026722 24 6 0.000013293 0.000003164 0.000003074 25 6 -0.000000437 0.000021482 0.000029134 26 6 0.000008586 -0.000000722 0.000001474 27 6 -0.000000256 0.000007832 -0.000020700 28 6 -0.000005451 -0.000005050 0.000012195 29 6 -0.000003492 0.000000303 0.000004465 30 6 -0.000000664 0.000005990 -0.000007751 31 6 -0.000005315 -0.000002112 -0.000002865 32 1 0.000003006 0.000000238 -0.000003250 33 1 0.000000304 -0.000001772 0.000001848 34 1 0.000000632 -0.000002233 -0.000001121 35 1 -0.000000398 0.000003125 -0.000000762 36 1 0.000003426 0.000001763 -0.000000331 37 1 -0.000001615 0.000003312 -0.000003478 38 1 -0.000005137 0.000001566 0.000000999 39 1 0.000001703 0.000002737 0.000003152 40 1 -0.000004395 -0.000003017 -0.000003357 41 1 -0.000002578 0.000003600 -0.000001019 42 1 0.000001497 -0.000002521 0.000003251 43 1 0.000002011 -0.000004016 -0.000003710 44 1 0.000000146 -0.000001172 0.000004680 45 1 -0.000000394 -0.000002300 -0.000002989 46 1 0.000002707 0.000002043 0.000002021 47 1 0.000001823 -0.000000594 -0.000000395 48 1 -0.000001276 0.000005098 -0.000003385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040553 RMS 0.000010177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017982 RMS 0.000004677 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= -6.27D-08 DEPred=-6.93D-08 R= 9.05D-01 Trust test= 9.05D-01 RLast= 5.56D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00241 0.00362 0.00388 0.00583 Eigenvalues --- 0.00728 0.00958 0.01248 0.01365 0.01462 Eigenvalues --- 0.01703 0.01734 0.01765 0.02000 0.02017 Eigenvalues --- 0.02053 0.02081 0.02087 0.02115 0.02121 Eigenvalues --- 0.02129 0.02130 0.02141 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02395 0.02419 0.02445 0.02899 0.03745 Eigenvalues --- 0.04051 0.04649 0.04852 0.05126 0.05303 Eigenvalues --- 0.05511 0.05626 0.05648 0.05880 0.06288 Eigenvalues --- 0.07324 0.08015 0.08142 0.09388 0.12868 Eigenvalues --- 0.14846 0.15670 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16026 0.16099 0.16126 0.16248 0.17186 Eigenvalues --- 0.17775 0.18950 0.19514 0.20696 0.21969 Eigenvalues --- 0.22414 0.22745 0.23473 0.23641 0.23937 Eigenvalues --- 0.24289 0.24585 0.24809 0.24995 0.25009 Eigenvalues --- 0.25061 0.25328 0.25701 0.25742 0.26174 Eigenvalues --- 0.26763 0.27177 0.27762 0.28553 0.30147 Eigenvalues --- 0.31041 0.31729 0.32961 0.33630 0.34427 Eigenvalues --- 0.34519 0.34632 0.34676 0.34802 0.35057 Eigenvalues --- 0.35327 0.35436 0.35458 0.35528 0.35576 Eigenvalues --- 0.35629 0.35636 0.35789 0.35923 0.36091 Eigenvalues --- 0.36349 0.40352 0.40802 0.41116 0.41356 Eigenvalues --- 0.41920 0.42449 0.43579 0.44547 0.45180 Eigenvalues --- 0.45681 0.46155 0.46558 0.46987 0.47083 Eigenvalues --- 0.47400 0.47928 0.48276 0.50300 0.51075 Eigenvalues --- 0.51463 0.52661 0.54024 0.55145 0.60567 Eigenvalues --- 0.62077 0.65959 1.26032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.46987024D-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=T Rises=F RFO-DIIS coefs: 0.79752 0.66704 -0.73952 0.27496 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038433 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33818 -0.00002 -0.00005 -0.00007 -0.00011 3.33807 R2 3.25759 0.00001 0.00002 0.00002 0.00003 3.25763 R3 2.57289 -0.00000 -0.00001 -0.00000 -0.00001 2.57287 R4 2.54982 -0.00001 0.00001 -0.00001 -0.00001 2.54981 R5 2.67577 0.00001 0.00003 0.00001 0.00003 2.67580 R6 1.84892 0.00000 0.00001 -0.00000 0.00001 1.84892 R7 2.57539 0.00000 0.00003 -0.00000 0.00002 2.57541 R8 2.75631 -0.00001 0.00001 -0.00002 -0.00001 2.75630 R9 2.54545 0.00001 -0.00001 0.00001 -0.00000 2.54545 R10 2.45668 0.00002 0.00001 0.00002 0.00003 2.45671 R11 2.61759 -0.00002 -0.00002 -0.00003 -0.00005 2.61754 R12 2.50760 0.00001 0.00000 0.00002 0.00002 2.50761 R13 2.50977 -0.00001 -0.00000 -0.00001 -0.00001 2.50976 R14 2.56831 -0.00001 -0.00001 -0.00002 -0.00003 2.56827 R15 2.20059 -0.00000 -0.00000 -0.00000 -0.00001 2.20058 R16 2.97104 0.00000 -0.00002 0.00004 0.00002 2.97105 R17 2.93942 0.00000 0.00000 -0.00002 -0.00002 2.93940 R18 2.91492 0.00001 0.00001 0.00000 0.00002 2.91494 R19 2.90997 0.00001 0.00001 0.00001 0.00002 2.91000 R20 2.85855 0.00000 0.00001 0.00001 0.00002 2.85858 R21 2.06550 -0.00000 0.00001 -0.00000 0.00000 2.06551 R22 2.06318 0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64285 0.00002 0.00002 0.00004 0.00005 2.64291 R25 2.64672 -0.00000 -0.00001 -0.00002 -0.00003 2.64668 R26 2.06115 -0.00000 -0.00001 -0.00000 -0.00001 2.06114 R27 2.06476 -0.00000 0.00000 -0.00001 -0.00001 2.06476 R28 2.06593 -0.00000 0.00000 -0.00001 -0.00001 2.06592 R29 2.62252 -0.00002 -0.00000 -0.00003 -0.00003 2.62249 R30 2.63607 0.00000 0.00001 0.00001 0.00002 2.63609 R31 2.04669 -0.00000 -0.00000 0.00001 0.00000 2.04669 R32 2.59821 0.00000 0.00000 0.00001 0.00001 2.59823 R33 2.78594 0.00001 0.00000 0.00003 0.00003 2.78597 R34 2.62585 0.00002 0.00000 0.00003 0.00003 2.62588 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62417 -0.00001 -0.00001 -0.00002 -0.00003 2.62414 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65948 0.00000 -0.00001 0.00000 -0.00000 2.65948 R41 2.65831 0.00001 -0.00000 0.00002 0.00002 2.65832 R42 2.04317 -0.00000 0.00000 -0.00000 0.00000 2.04317 R43 2.62211 -0.00001 -0.00000 -0.00002 -0.00002 2.62209 R44 2.04912 -0.00000 0.00001 0.00000 0.00001 2.04913 R45 2.62405 -0.00001 0.00000 -0.00001 -0.00001 2.62404 R46 2.04681 -0.00000 0.00000 -0.00001 -0.00001 2.04680 R47 2.65834 0.00001 -0.00000 0.00002 0.00002 2.65835 R48 2.04913 0.00000 0.00000 0.00001 0.00001 2.04914 R49 2.65592 0.00000 -0.00000 -0.00000 -0.00001 2.65591 R50 2.04940 0.00000 0.00000 0.00001 0.00001 2.04942 R51 2.70505 -0.00001 0.00001 -0.00001 0.00000 2.70505 A1 1.55795 0.00000 0.00001 0.00001 0.00002 1.55797 A2 1.87562 -0.00000 0.00001 -0.00003 -0.00003 1.87559 A3 2.10122 0.00001 0.00001 0.00003 0.00004 2.10126 A4 1.90668 -0.00000 0.00000 -0.00001 -0.00001 1.90668 A5 2.27513 -0.00001 -0.00002 -0.00002 -0.00004 2.27510 A6 1.96258 -0.00000 0.00000 -0.00001 -0.00001 1.96257 A7 1.79291 -0.00000 0.00000 -0.00001 -0.00001 1.79290 A8 1.79308 0.00000 0.00003 -0.00001 0.00002 1.79309 A9 1.87063 -0.00000 -0.00002 -0.00000 -0.00002 1.87061 A10 1.90414 0.00000 0.00001 -0.00006 -0.00005 1.90409 A11 1.93043 0.00000 0.00005 -0.00007 -0.00002 1.93041 A12 1.91934 -0.00000 -0.00004 0.00008 0.00004 1.91938 A13 1.91038 0.00000 0.00001 0.00003 0.00004 1.91042 A14 1.92808 0.00000 -0.00000 0.00002 0.00001 1.92809 A15 1.94560 0.00000 0.00001 -0.00001 -0.00000 1.94560 A16 1.97982 -0.00001 -0.00002 0.00002 -0.00000 1.97981 A17 1.85174 -0.00000 0.00001 0.00001 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-0.00070 0.00000 0.00000 0.00001 0.00001 -0.00069 D117 -0.00015 0.00000 0.00000 -0.00001 -0.00000 -0.00016 D118 -3.14137 0.00000 -0.00000 0.00001 0.00001 -3.14136 D119 3.13974 -0.00000 -0.00001 -0.00001 -0.00002 3.13972 D120 -0.00148 0.00000 -0.00001 0.00001 -0.00001 -0.00148 D121 0.00061 -0.00000 0.00001 0.00001 0.00001 0.00062 D122 -3.14136 -0.00000 0.00001 -0.00001 -0.00000 -3.14136 D123 3.14146 -0.00000 -0.00000 0.00001 0.00001 3.14147 D124 -0.00051 -0.00000 0.00000 -0.00001 -0.00001 -0.00052 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002479 0.000006 NO RMS Displacement 0.000384 0.000004 NO Predicted change in Energy=-2.466275D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764464 -1.780041 2.571719 2 9 0 -3.577745 -1.140090 1.742879 3 9 0 -7.049562 -1.127761 -1.420703 4 8 0 -0.882616 0.274487 -1.279693 5 7 0 -2.122368 2.064624 0.712402 6 7 0 1.551586 -1.020535 0.240258 7 7 0 -1.799240 2.770980 -0.407424 8 7 0 -3.447708 3.818521 0.734386 9 7 0 8.668172 0.997451 -1.656697 10 6 0 -1.573770 -0.217487 -0.146005 11 6 0 -0.893171 -1.575483 0.259567 12 6 0 -1.443398 0.809641 1.014803 13 6 0 -3.058571 -0.466903 -0.481454 14 6 0 -0.817803 -2.546590 -0.933149 15 6 0 0.479937 -1.401529 0.869942 16 6 0 -3.987572 -0.911282 0.464838 17 6 0 -3.547795 -0.258923 -1.777210 18 6 0 2.666135 -0.992344 1.062210 19 6 0 -5.327070 -1.140969 0.183997 20 6 0 -4.884735 -0.475289 -2.111415 21 6 0 -3.105348 2.705781 1.373505 22 6 0 2.426466 -1.373637 2.361282 23 6 0 -5.752053 -0.912915 -1.119168 24 6 0 3.961187 -0.571642 0.497117 25 6 0 -2.625279 3.807768 -0.347544 26 6 0 5.140582 -0.576484 1.264973 27 6 0 4.033119 -0.151548 -0.843488 28 6 0 6.350583 -0.174605 0.717535 29 6 0 5.238383 0.252302 -1.402418 30 6 0 6.408669 0.244116 -0.624186 31 6 0 7.654596 0.659366 -1.193643 32 1 0 -1.532592 -2.017309 1.028086 33 1 0 -0.384986 1.023901 1.175616 34 1 0 -1.874772 0.421509 1.936365 35 1 0 -0.168939 -2.145013 -1.712478 36 1 0 -1.810889 -2.717962 -1.355332 37 1 0 -0.414603 -3.508252 -0.604807 38 1 0 -1.072834 1.231868 -1.346923 39 1 0 -2.851095 0.074729 -2.536363 40 1 0 -6.007253 -1.483649 0.953936 41 1 0 -5.250672 -0.310785 -3.118237 42 1 0 -3.527338 2.336726 2.297445 43 1 0 3.116047 -1.436529 3.189883 44 1 0 -2.626635 4.576696 -1.107634 45 1 0 5.119818 -0.899383 2.299923 46 1 0 3.128657 -0.145477 -1.439356 47 1 0 7.251784 -0.183903 1.320514 48 1 0 5.279826 0.574670 -2.437074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466687 0.000000 3 F 8.799086 4.697012 0.000000 4 O 4.665547 4.289602 6.325931 0.000000 5 N 5.154833 3.667451 6.246495 2.951273 0.000000 6 N 2.575290 5.346232 8.760710 3.148440 4.820691 7 N 6.013291 4.804514 6.617613 2.798844 1.362850 8 N 7.243071 5.061797 6.487177 4.816262 2.198446 9 N 9.384165 12.887540 15.862515 9.585529 11.098975 10 C 3.910874 2.904306 5.695415 1.415973 2.499171 11 C 2.852304 3.097857 6.397259 2.406621 3.868639 12 C 3.742338 2.981105 6.412043 2.421896 1.458570 13 C 5.065747 2.381256 4.152943 2.433438 2.951338 14 C 3.921130 4.093489 6.409806 2.843022 5.066856 15 C 1.766429 4.158744 7.874983 3.047377 4.337168 16 C 5.270250 1.361507 3.602487 3.753690 3.520836 17 C 6.310512 3.628826 3.625513 2.763192 3.691731 18 C 2.552535 6.282609 10.028856 4.436553 5.691852 19 C 6.573919 2.343128 2.354192 4.888667 4.563458 20 C 7.453024 4.123805 2.364166 4.155825 4.696357 21 C 6.044316 3.892341 6.169317 4.229797 1.346993 22 C 1.723862 6.040490 10.205830 5.188741 5.935683 23 C 7.539200 3.601463 1.349301 5.014689 5.039345 24 C 3.997904 7.662281 11.190348 5.228329 6.633694 25 C 7.157937 5.455122 6.714566 4.048438 2.101180 26 C 4.722980 8.749586 12.494653 6.593814 7.747982 27 C 4.999973 8.098874 11.140556 4.953406 6.724748 28 C 6.100832 10.027721 13.603104 7.517298 8.763850 29 C 6.319821 9.463391 12.365214 6.122270 7.870047 30 C 6.794708 10.356036 13.551401 7.320755 8.824925 31 C 8.222078 11.748476 14.814103 8.546317 10.059661 32 H 2.777690 2.337326 6.101215 3.316722 4.136384 33 H 3.336529 3.898507 7.469077 2.614919 2.077539 34 H 3.495148 2.318652 6.359921 3.368830 2.063787 35 H 4.399862 4.956744 6.961531 2.559418 5.236121 36 H 4.788931 3.900047 5.475099 3.134033 5.219738 37 H 3.803581 4.596226 7.096134 3.870869 5.975655 38 H 5.272856 4.631159 6.426085 0.978407 2.456791 39 H 6.527246 4.507296 4.507527 2.343935 3.878814 40 H 6.968588 2.577397 2.617628 5.860209 5.266964 41 H 8.409291 5.207387 2.604818 4.775217 5.486587 42 H 5.953365 3.521127 6.183313 4.903396 2.135495 43 H 2.455620 6.854819 11.166577 6.236505 6.770301 44 H 8.089827 6.458458 7.225035 4.645450 3.142821 45 H 4.451802 8.718706 12.727491 7.086666 7.984662 46 H 4.934565 7.489440 10.225526 4.036357 6.089982 47 H 6.796947 10.879862 14.592246 8.552174 9.659214 48 H 7.142910 9.943288 12.487798 6.277367 8.181176 6 7 8 9 10 6 N 0.000000 7 N 5.101286 0.000000 8 N 6.975211 2.262414 0.000000 9 N 7.636525 10.689846 12.667686 0.000000 10 C 3.249913 3.008341 4.536088 10.423802 0.000000 11 C 2.507025 4.489720 5.987186 10.085204 1.572214 12 C 3.594356 2.448715 3.626189 10.460212 1.555464 13 C 4.699034 3.474951 4.471527 11.876111 1.542520 14 C 3.052823 5.432878 7.086023 10.152215 2.572120 15 C 1.300035 4.923022 6.534041 8.898663 2.579111 16 C 5.544785 4.371349 4.768139 12.973513 2.584748 17 C 5.536598 3.756870 4.789956 12.280996 2.561117 18 C 1.385143 6.021794 7.786589 6.883037 4.476268 19 C 6.879940 5.300821 5.332116 14.276827 3.879301 20 C 6.874146 4.791882 5.347938 13.640272 3.858988 21 C 6.070973 2.209497 1.328109 12.276657 3.633200 22 C 2.321387 6.534537 8.006948 7.792632 4.860562 23 C 7.429856 5.449990 5.579619 14.556144 4.346115 24 C 2.464480 6.721149 8.615193 5.408944 5.583438 25 C 6.411258 1.326972 1.359072 11.711268 4.165210 26 C 3.758738 7.884387 9.662107 4.843276 6.870390 27 C 2.843879 6.538175 8.614749 4.844092 5.650490 28 C 4.896301 8.738514 10.580730 3.518794 7.971381 29 C 4.232136 7.540683 9.629747 3.518999 6.942961 30 C 5.092923 8.590797 10.572145 2.595948 8.010060 31 C 6.490368 9.718645 11.702936 1.164499 9.328942 32 H 3.335623 5.005947 6.149052 10.970525 2.149313 33 H 2.967309 2.749258 4.169515 9.485903 2.168164 34 H 4.086098 3.319498 3.931739 11.153272 2.198905 35 H 2.835107 5.341164 7.231957 9.379377 2.853549 36 H 4.090647 5.570202 7.054906 11.122312 2.787663 37 H 3.281580 6.433113 8.042063 10.193362 3.518992 38 H 3.805265 1.944014 4.081990 9.748749 1.947761 39 H 5.319100 3.592847 5.006967 11.589596 2.725942 40 H 7.606567 6.136982 5.891730 15.110902 4.740128 41 H 7.619314 5.362664 5.928283 14.056379 4.728898 42 H 6.426405 3.239014 2.155275 12.890281 4.038673 43 H 3.364652 7.402958 8.759446 7.761424 5.882907 44 H 7.113602 2.106059 2.154537 11.861076 5.001745 45 H 4.121793 8.287017 9.905152 5.643017 7.159027 46 H 2.464545 5.818486 7.980415 5.660366 4.877578 47 H 5.861670 9.676681 11.438623 3.502219 8.946632 48 H 4.859276 7.684819 9.836187 3.502659 7.269683 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.543033 2.545022 0.000000 14 C 1.539903 3.930672 3.090335 0.000000 15 C 1.512693 2.934191 3.901388 2.499286 0.000000 16 C 3.171533 3.120395 1.398565 3.830932 4.512547 17 C 3.595668 3.655907 1.400564 3.660426 4.953341 18 C 3.694989 4.487500 5.952414 4.305225 2.232456 19 C 4.455780 4.424706 2.458308 4.853584 5.853181 20 C 4.771223 4.823597 2.447799 4.713654 6.206940 21 C 4.946090 2.546780 3.675457 6.175834 5.475202 22 C 3.934200 4.642796 6.244112 4.770154 2.452315 23 C 5.093981 5.107401 2.803650 5.200992 6.559954 24 C 4.962753 5.602275 7.088411 5.365149 3.598168 25 C 5.687546 3.498799 4.298661 6.632328 6.185581 26 C 6.197984 6.732957 8.383800 6.649466 4.749564 27 C 5.245250 5.862539 7.107924 5.410703 4.138043 28 C 7.392169 7.861504 9.489741 7.728960 5.999421 29 C 6.610518 7.127397 8.378835 6.688154 5.526445 30 C 7.576861 8.041210 9.494974 7.752766 6.331700 31 C 8.953808 9.363403 10.795723 9.062425 7.744766 32 H 1.093019 2.828389 2.647845 2.153487 2.110560 33 H 2.802534 1.091789 3.480867 4.169248 2.593113 34 H 2.786247 1.089039 2.834873 4.261562 3.163128 35 H 2.176657 4.218091 3.561101 1.090707 2.764543 36 H 2.180679 4.265744 2.718021 1.092623 3.454376 37 H 2.170660 4.725015 4.031822 1.093240 2.722750 38 H 3.239493 2.427621 2.752818 3.809593 3.776290 39 H 3.791292 3.890050 2.135196 3.684547 4.987787 40 H 5.161824 5.108000 3.433489 5.623285 6.488253 41 H 5.656575 5.729984 3.432536 5.424368 7.066482 42 H 5.137817 2.884434 3.975218 6.451751 5.663087 43 H 4.967885 5.528543 7.248778 5.805756 3.511756 44 H 6.536318 4.482800 5.100643 7.351430 7.021450 45 H 6.385624 6.902760 8.649228 6.958548 4.881137 46 H 4.594166 5.276252 6.269185 4.647164 3.731788 47 H 8.330810 8.757099 10.470463 8.705143 6.895183 48 H 7.071133 7.561244 8.627757 7.013212 6.154726 16 17 18 19 20 16 C 0.000000 17 C 2.376080 0.000000 18 C 6.680961 6.871182 0.000000 19 C 1.387761 2.791085 8.042677 0.000000 20 C 2.762620 1.394960 8.207001 2.430578 0.000000 21 C 3.832380 4.348820 6.861709 4.598745 5.042826 22 C 6.704488 7.352653 1.374922 8.056799 8.617755 23 C 2.371175 2.391542 8.696586 1.389554 1.388637 24 C 7.956077 7.852081 1.474273 9.310955 9.223018 25 C 4.978478 4.408283 7.282001 5.663233 5.153733 26 C 9.169269 9.211059 2.517328 10.538447 10.579093 27 C 8.162132 7.638955 2.491439 9.468253 9.013355 28 C 10.367449 10.208269 3.789810 11.729710 11.589898 29 C 9.484663 8.809016 3.773593 10.774354 10.173966 30 C 10.516784 10.035621 4.287112 11.844795 11.413604 31 C 11.864130 11.255105 5.718546 13.178116 12.623968 32 H 2.750904 3.875907 4.322155 3.984786 4.844704 33 H 4.150755 4.513113 3.658885 5.485815 5.770606 34 H 2.899250 4.129484 4.835593 4.174983 5.123343 35 H 4.565605 3.870168 4.131003 5.586684 5.018551 36 H 3.363786 3.040016 5.372709 4.149695 3.879403 37 H 4.544723 4.663643 4.312735 5.509862 5.608103 38 H 4.046142 2.921136 4.973020 5.106133 4.246106 39 H 3.357231 1.083064 6.672945 3.874110 2.149137 40 H 2.155443 3.874022 8.687967 1.082998 3.416609 41 H 3.846354 2.168140 8.978669 3.405847 1.083818 42 H 3.757635 4.831213 7.139160 4.449725 5.402592 43 H 7.626477 8.394377 2.219620 8.967102 9.645737 44 H 5.868792 4.967905 7.983473 6.453864 5.623980 45 H 9.290438 9.600038 2.749752 10.661752 10.942159 46 H 7.406290 6.685958 2.681221 8.667502 8.048285 47 H 11.295326 11.235321 4.663527 12.666302 12.615789 48 H 9.824145 8.891412 4.640249 11.059822 10.223833 21 22 23 24 25 21 C 0.000000 22 C 6.943942 0.000000 23 C 5.129661 8.900223 0.000000 24 C 7.838717 2.544341 9.852709 0.000000 25 C 2.099250 7.726890 5.714627 7.954510 0.000000 26 C 8.875833 3.033771 11.155572 1.407337 9.062586 27 C 8.002318 3.787530 9.818618 1.406725 7.762500 28 C 9.906642 4.420212 12.263457 2.432167 9.877236 29 C 9.129248 4.971518 11.055661 2.432766 8.694325 30 C 10.028314 5.233362 12.225664 2.812996 9.715367 31 C 11.249643 6.641079 13.498735 4.244446 10.784440 32 H 4.990036 4.226803 4.861506 5.705566 6.084230 33 H 3.204411 3.880497 6.150016 4.679245 3.884437 34 H 2.655001 4.680145 5.113734 6.092307 4.152861 35 H 6.455694 4.891489 5.748151 4.941229 6.582724 36 H 6.207991 5.794445 4.341283 6.430794 6.653121 37 H 7.054647 4.628815 5.957241 5.383813 7.647054 38 H 3.701926 5.725779 5.152383 5.656368 3.169243 39 H 4.719549 7.344205 3.376305 7.485118 4.333302 40 H 5.113552 8.551044 2.165323 10.020491 6.413321 41 H 5.820466 9.491745 2.147142 9.899352 5.615328 42 H 1.080713 7.015600 5.213710 8.232727 3.158107 43 H 7.691795 1.079841 9.873464 2.951827 8.542767 44 H 3.144129 8.542463 6.316977 8.513519 1.081198 45 H 9.028224 2.735476 11.396839 2.167936 9.442081 46 H 7.409770 4.055404 8.919557 2.150500 7.065974 47 H 10.752827 5.077633 13.250784 3.414140 10.782961 48 H 9.453745 5.912849 11.209467 3.415014 8.792597 26 27 28 29 30 26 C 0.000000 27 C 2.419225 0.000000 28 C 1.387551 2.794273 0.000000 29 C 2.794893 1.388582 2.431756 0.000000 30 C 2.418750 2.418239 1.406740 1.405447 0.000000 31 C 3.727249 3.727638 2.459382 2.459141 1.431450 32 H 6.831056 6.161249 8.101632 7.543513 8.420669 33 H 5.753357 4.997811 6.856686 6.234092 7.071145 34 H 7.117720 6.554323 8.336508 7.859586 8.671982 35 H 6.286215 4.731420 7.231295 5.923039 7.082177 36 H 7.731420 6.403194 8.796309 7.649635 8.767531 37 H 6.553732 5.577334 7.656992 6.836242 7.787019 38 H 6.978443 5.313948 7.832450 6.387026 7.580956 39 H 8.873620 7.092914 9.763242 8.170497 9.456656 40 H 11.189009 10.286608 12.429223 11.620253 12.634507 41 H 11.281014 9.559739 12.219689 10.643373 11.936014 42 H 9.202479 8.556721 10.313885 9.740209 10.565944 43 H 2.922961 4.331314 4.262298 5.333451 5.311596 44 H 9.618429 8.171804 10.319716 8.980300 10.032033 45 H 1.084351 3.408988 2.131675 3.879145 3.393986 46 H 3.398088 1.083119 3.877348 2.147216 3.402170 47 H 2.148111 3.878628 1.084359 3.414443 2.162384 48 H 3.879393 2.149695 3.414599 1.084504 2.161044 31 32 33 34 35 31 C 0.000000 32 H 9.823700 0.000000 33 H 8.389347 3.253878 0.000000 34 H 10.033064 2.624860 1.777942 0.000000 35 H 8.327150 3.063747 4.292992 4.776081 0.000000 36 H 10.051263 2.499808 4.737133 4.549244 1.775337 37 H 9.100974 2.477731 4.869414 4.902313 1.773614 38 H 8.747531 4.050827 2.622897 3.475596 3.514824 39 H 10.607273 4.338245 4.556469 4.591161 3.577709 40 H 13.994668 4.506982 6.160101 4.655340 6.452370 41 H 13.084005 5.824804 6.625214 6.122251 5.582523 42 H 11.833717 4.954584 3.585580 2.555271 6.887982 43 H 6.648797 5.159507 4.729504 5.471004 5.943587 44 H 11.002571 7.017061 4.781274 5.205460 7.182442 45 H 4.589096 6.864538 5.938514 7.127498 6.754399 46 H 4.603506 5.596362 4.533345 6.062283 3.866119 47 H 2.682228 8.978427 7.733049 9.167324 8.253007 48 H 2.681944 8.070609 6.733753 8.386817 6.132761 36 37 38 39 40 36 H 0.000000 37 H 1.771288 0.000000 38 H 4.018202 4.842804 0.000000 39 H 3.205618 4.743961 2.432273 0.000000 40 H 4.946284 6.148695 6.084117 4.957022 0.000000 41 H 4.553509 6.318916 4.792876 2.499033 4.304720 42 H 6.468295 7.230211 4.530641 5.379557 4.748711 43 H 6.824642 5.581863 6.726788 8.407174 9.393417 44 H 7.344306 8.397161 3.695866 4.728568 7.239229 45 H 8.043805 6.772995 7.496043 9.374114 11.223403 46 H 5.569906 4.955746 4.422461 6.083531 9.538523 47 H 9.783335 8.575059 8.855445 10.817142 13.327633 48 H 7.892390 7.242512 6.478938 8.146882 11.963854 41 42 43 44 45 41 H 0.000000 42 H 6.269673 0.000000 43 H 10.538579 7.692103 0.000000 44 H 5.900471 4.174123 9.359803 0.000000 45 H 11.715373 9.232860 2.257356 10.080001 0.000000 46 H 8.547463 8.026661 4.805916 7.452003 4.302941 47 H 13.267631 11.112940 4.708284 11.231312 2.452842 48 H 10.589590 10.153160 6.355274 8.960790 4.963625 46 47 48 46 H 0.000000 47 H 4.961707 0.000000 48 H 2.478221 4.310860 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690315 0.0620709 0.0589332 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1956933985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= -0.000043 0.000022 0.000043 Rot= 1.000000 0.000020 0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2431 663. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381447 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001582 -0.000004406 -0.000004571 2 9 0.000003168 -0.000002603 -0.000002418 3 9 0.000008197 0.000001815 0.000002564 4 8 0.000011449 -0.000000990 0.000001928 5 7 0.000009905 -0.000005348 -0.000006583 6 7 0.000007690 0.000008886 -0.000009846 7 7 0.000001891 -0.000000465 0.000010560 8 7 0.000008202 0.000007168 0.000016513 9 7 0.000007933 0.000004569 -0.000004082 10 6 -0.000000600 0.000009843 -0.000007061 11 6 0.000000153 -0.000005717 -0.000001548 12 6 -0.000000251 0.000001215 0.000010773 13 6 -0.000001782 -0.000002758 0.000005870 14 6 0.000000653 0.000002235 -0.000005414 15 6 -0.000006545 -0.000007072 0.000010662 16 6 -0.000009113 -0.000003069 -0.000003467 17 6 -0.000002077 0.000000366 -0.000001641 18 6 -0.000007740 -0.000011203 -0.000007349 19 6 0.000015146 -0.000000707 0.000010459 20 6 0.000002129 0.000002234 0.000001435 21 6 -0.000015475 -0.000001523 0.000000416 22 6 0.000003083 0.000003896 0.000000395 23 6 -0.000015203 0.000000446 -0.000011485 24 6 0.000002816 0.000000354 0.000000375 25 6 -0.000011286 -0.000004897 0.000002171 26 6 0.000000331 -0.000002593 0.000004256 27 6 0.000000401 0.000003660 -0.000005603 28 6 0.000006983 -0.000000568 0.000004547 29 6 -0.000002638 0.000003408 -0.000004715 30 6 0.000000259 0.000001272 -0.000004000 31 6 -0.000013371 0.000001479 0.000007097 32 1 -0.000001888 0.000001458 -0.000004745 33 1 0.000000962 -0.000005187 0.000002465 34 1 0.000002382 -0.000001750 0.000000184 35 1 0.000000185 0.000001853 -0.000003447 36 1 0.000001195 0.000002479 -0.000001225 37 1 -0.000000360 0.000002313 -0.000003180 38 1 -0.000004186 -0.000000295 0.000000887 39 1 -0.000002141 0.000002315 0.000001341 40 1 -0.000002358 -0.000002218 -0.000002540 41 1 -0.000001320 0.000003452 -0.000000334 42 1 0.000001630 -0.000004258 0.000001981 43 1 -0.000001791 -0.000003736 -0.000001751 44 1 0.000000820 -0.000000079 0.000006807 45 1 0.000001487 -0.000000541 -0.000005564 46 1 0.000000827 0.000002210 0.000000503 47 1 -0.000000602 -0.000000842 -0.000001983 48 1 -0.000000732 0.000003898 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016513 RMS 0.000005353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009966 RMS 0.000002620 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= -1.88D-08 DEPred=-2.47D-08 R= 7.63D-01 Trust test= 7.63D-01 RLast= 1.76D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00241 0.00315 0.00393 0.00530 Eigenvalues --- 0.00722 0.00960 0.01243 0.01402 0.01462 Eigenvalues --- 0.01738 0.01745 0.01810 0.02001 0.02017 Eigenvalues --- 0.02080 0.02087 0.02104 0.02115 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02163 0.02177 Eigenvalues --- 0.02195 0.02197 0.02227 0.02235 0.02242 Eigenvalues --- 0.02393 0.02425 0.02447 0.02899 0.03758 Eigenvalues --- 0.04213 0.04815 0.05035 0.05289 0.05511 Eigenvalues --- 0.05621 0.05653 0.05879 0.05994 0.06622 Eigenvalues --- 0.07247 0.08064 0.08266 0.09387 0.12833 Eigenvalues --- 0.14735 0.15430 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16024 0.16112 0.16119 0.16315 0.17139 Eigenvalues --- 0.17741 0.18938 0.19264 0.20187 0.21971 Eigenvalues --- 0.22394 0.22716 0.23415 0.23653 0.23898 Eigenvalues --- 0.24301 0.24410 0.24867 0.24995 0.25011 Eigenvalues --- 0.25128 0.25361 0.25689 0.25722 0.26223 Eigenvalues --- 0.26745 0.27178 0.27882 0.28526 0.30118 Eigenvalues --- 0.31023 0.31800 0.33124 0.33753 0.34425 Eigenvalues --- 0.34519 0.34638 0.34675 0.34779 0.35050 Eigenvalues --- 0.35292 0.35436 0.35453 0.35532 0.35617 Eigenvalues --- 0.35635 0.35658 0.35724 0.35928 0.36097 Eigenvalues --- 0.36468 0.40424 0.40897 0.41158 0.41496 Eigenvalues --- 0.42019 0.42457 0.43697 0.44488 0.45126 Eigenvalues --- 0.45656 0.46155 0.46545 0.46979 0.47088 Eigenvalues --- 0.47410 0.47962 0.48127 0.49584 0.51162 Eigenvalues --- 0.51503 0.52707 0.54026 0.54969 0.60758 Eigenvalues --- 0.62424 0.65687 1.26641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.86476498D-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: 1.15408 0.04345 -0.30837 0.11084 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020468 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33807 -0.00000 -0.00004 0.00001 -0.00004 3.33803 R2 3.25763 -0.00000 0.00001 -0.00001 0.00001 3.25763 R3 2.57287 -0.00000 -0.00000 -0.00000 -0.00000 2.57287 R4 2.54981 -0.00001 -0.00000 -0.00001 -0.00001 2.54980 R5 2.67580 0.00000 0.00001 0.00000 0.00001 2.67581 R6 1.84892 -0.00000 0.00000 -0.00000 0.00000 1.84892 R7 2.57541 -0.00001 0.00001 -0.00001 -0.00000 2.57541 R8 2.75630 -0.00000 -0.00000 0.00000 -0.00000 2.75630 R9 2.54545 0.00001 0.00000 0.00001 0.00001 2.54546 R10 2.45671 0.00001 0.00001 0.00001 0.00002 2.45673 R11 2.61754 -0.00000 -0.00002 0.00000 -0.00001 2.61753 R12 2.50761 0.00000 0.00001 -0.00000 0.00001 2.50762 R13 2.50976 -0.00000 -0.00001 0.00001 -0.00000 2.50976 R14 2.56827 0.00000 -0.00001 0.00001 -0.00001 2.56827 R15 2.20058 0.00001 -0.00000 0.00001 0.00000 2.20059 R16 2.97105 -0.00000 0.00001 -0.00001 -0.00000 2.97105 R17 2.93940 0.00000 -0.00001 0.00001 0.00000 2.93940 R18 2.91494 0.00001 0.00000 0.00001 0.00002 2.91496 R19 2.91000 -0.00000 0.00001 -0.00001 -0.00000 2.90999 R20 2.85858 -0.00000 0.00001 -0.00001 0.00000 2.85858 R21 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 -0.00000 0.00002 -0.00001 0.00001 2.64291 R25 2.64668 0.00000 -0.00001 0.00001 -0.00000 2.64668 R26 2.06114 0.00000 -0.00000 0.00000 -0.00000 2.06114 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00001 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62249 -0.00001 -0.00001 -0.00001 -0.00002 2.62247 R30 2.63609 0.00000 0.00001 -0.00000 0.00001 2.63610 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59823 0.00000 0.00000 0.00000 0.00001 2.59823 R33 2.78597 0.00000 0.00001 0.00000 0.00001 2.78599 R34 2.62588 0.00001 0.00001 0.00001 0.00002 2.62590 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 0.00000 -0.00001 0.00000 -0.00001 2.62414 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65948 0.00000 -0.00000 0.00001 0.00001 2.65949 R41 2.65832 0.00000 0.00001 0.00000 0.00001 2.65833 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 -0.00001 0.00001 -0.00000 2.62209 R44 2.04913 -0.00000 0.00000 -0.00001 -0.00001 2.04912 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R47 2.65835 0.00000 0.00001 0.00000 0.00001 2.65836 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 0.00000 -0.00000 0.00000 0.00000 2.65591 R50 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04942 R51 2.70505 -0.00001 0.00000 -0.00001 -0.00001 2.70504 A1 1.55797 -0.00000 0.00001 -0.00000 0.00000 1.55797 A2 1.87559 -0.00000 -0.00001 -0.00001 -0.00002 1.87557 A3 2.10126 0.00001 0.00001 0.00002 0.00003 2.10130 A4 1.90668 -0.00000 0.00000 -0.00001 -0.00000 1.90667 A5 2.27510 -0.00000 -0.00001 -0.00001 -0.00003 2.27507 A6 1.96257 -0.00000 -0.00000 -0.00001 -0.00001 1.96256 A7 1.79290 0.00000 -0.00001 0.00002 0.00000 1.79290 A8 1.79309 -0.00000 0.00000 0.00000 0.00001 1.79310 A9 1.87061 -0.00000 -0.00001 -0.00001 -0.00002 1.87059 A10 1.90409 0.00000 -0.00002 0.00003 0.00001 1.90410 A11 1.93041 0.00000 -0.00002 0.00007 0.00005 1.93047 A12 1.91938 -0.00000 0.00003 -0.00006 -0.00003 1.91935 A13 1.91042 -0.00000 0.00001 -0.00003 -0.00002 1.91040 A14 1.92809 0.00000 0.00001 -0.00000 0.00001 1.92810 A15 1.94560 0.00000 -0.00001 0.00002 0.00001 1.94561 A16 1.97981 -0.00000 0.00001 -0.00003 -0.00002 1.97979 A17 1.85176 -0.00000 0.00001 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0.00001 -0.00001 0.00000 3.14099 D98 -0.00206 -0.00000 0.00000 -0.00001 -0.00001 -0.00206 D99 -0.00194 0.00000 0.00001 -0.00001 0.00000 -0.00194 D100 3.13820 -0.00000 0.00000 -0.00001 -0.00001 3.13819 D101 -3.13928 0.00000 -0.00000 0.00000 0.00000 -3.13928 D102 0.00584 -0.00000 0.00001 -0.00000 0.00000 0.00584 D103 0.00180 -0.00000 0.00000 -0.00001 -0.00001 0.00179 D104 -3.13626 -0.00000 0.00001 -0.00002 -0.00001 -3.13627 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 -0.00027 -0.00000 -0.00000 -0.00001 -0.00001 -0.00027 D107 -0.00133 0.00000 -0.00000 0.00001 0.00001 -0.00132 D108 -3.14136 0.00000 -0.00001 0.00001 0.00000 -3.14136 D109 -0.00107 0.00000 -0.00000 0.00001 0.00000 -0.00107 D110 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D111 3.13705 0.00000 -0.00001 0.00001 0.00001 3.13705 D112 -0.00282 0.00000 -0.00001 0.00001 0.00000 -0.00282 D113 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D114 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D115 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D116 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00016 -0.00000 -0.00000 0.00001 0.00000 -0.00016 D118 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D119 3.13972 0.00000 -0.00000 0.00001 0.00000 3.13972 D120 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D121 0.00062 0.00000 0.00000 -0.00001 -0.00000 0.00062 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00001 -0.00000 3.14146 D124 -0.00052 0.00000 -0.00000 0.00000 0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001143 0.000006 NO RMS Displacement 0.000205 0.000004 NO Predicted change in Energy=-6.599572D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764340 -1.779703 2.571736 2 9 0 -3.577674 -1.140099 1.742794 3 9 0 -7.049554 -1.127872 -1.420718 4 8 0 -0.882543 0.274529 -1.279730 5 7 0 -2.122377 2.064581 0.712493 6 7 0 1.551574 -1.020583 0.240190 7 7 0 -1.799360 2.771013 -0.407316 8 7 0 -3.447547 3.818603 0.734845 9 7 0 8.668235 0.997165 -1.656712 10 6 0 -1.573762 -0.217474 -0.146086 11 6 0 -0.893180 -1.575484 0.259459 12 6 0 -1.443392 0.809582 1.014790 13 6 0 -3.058568 -0.466902 -0.481544 14 6 0 -0.817756 -2.546550 -0.933286 15 6 0 0.479902 -1.401518 0.869892 16 6 0 -3.987546 -0.911301 0.464768 17 6 0 -3.547815 -0.258957 -1.777295 18 6 0 2.666077 -0.992262 1.062186 19 6 0 -5.327034 -1.141020 0.183952 20 6 0 -4.884757 -0.475358 -2.111481 21 6 0 -3.105221 2.705755 1.373791 22 6 0 2.426336 -1.373242 2.361339 23 6 0 -5.752050 -0.912988 -1.119218 24 6 0 3.961163 -0.571629 0.497097 25 6 0 -2.625341 3.807840 -0.347250 26 6 0 5.140505 -0.576277 1.265039 27 6 0 4.033164 -0.151789 -0.843588 28 6 0 6.350529 -0.174466 0.717604 29 6 0 5.238449 0.251993 -1.402517 30 6 0 6.408681 0.243994 -0.624200 31 6 0 7.654629 0.659176 -1.193649 32 1 0 -1.532639 -2.017322 1.027937 33 1 0 -0.384976 1.023814 1.175621 34 1 0 -1.874763 0.421383 1.936324 35 1 0 -0.168850 -2.144956 -1.712569 36 1 0 -1.810823 -2.717899 -1.355513 37 1 0 -0.414584 -3.508221 -0.604942 38 1 0 -1.072910 1.231875 -1.347032 39 1 0 -2.851134 0.074692 -2.536463 40 1 0 -6.007214 -1.483713 0.953889 41 1 0 -5.250715 -0.310877 -3.118300 42 1 0 -3.527089 2.336659 2.297768 43 1 0 3.115856 -1.435924 3.190005 44 1 0 -2.626736 4.576829 -1.107278 45 1 0 5.119684 -0.898968 2.300049 46 1 0 3.128740 -0.145868 -1.439512 47 1 0 7.251693 -0.183612 1.320641 48 1 0 5.279951 0.574163 -2.437232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466467 0.000000 3 F 8.798949 4.697010 0.000000 4 O 4.665392 4.289587 6.326028 0.000000 5 N 5.154458 3.667340 6.246552 2.951343 0.000000 6 N 2.575288 5.346147 8.760681 3.148396 4.820708 7 N 6.013012 4.804391 6.617615 2.798944 1.362849 8 N 7.242596 5.061781 6.487566 4.816453 2.198447 9 N 9.384154 12.887468 15.862547 9.585494 11.099091 10 C 3.910734 2.904268 5.695420 1.415979 2.499182 11 C 2.852315 3.097799 6.397210 2.406608 3.868622 12 C 3.741999 2.981008 6.412057 2.421911 1.458570 13 C 5.065628 2.381249 4.152939 2.433496 2.951369 14 C 3.921258 4.093490 6.409801 2.843010 5.066868 15 C 1.766410 4.158633 7.874928 3.047337 4.337104 16 C 5.270090 1.361504 3.602479 3.753732 3.520809 17 C 6.310422 3.628820 3.625512 2.763305 3.691849 18 C 2.552530 6.282477 10.028794 4.436444 5.691737 19 C 6.573755 2.343128 2.354191 4.888725 4.563448 20 C 7.452928 4.123807 2.364164 4.155943 4.696474 21 C 6.043832 3.892296 6.169582 4.229932 1.346997 22 C 1.723864 6.040289 10.205716 5.188565 5.935327 23 C 7.539076 3.601472 1.349294 5.014784 5.039405 24 C 3.997906 7.662179 11.190322 5.228249 6.633661 25 C 7.157587 5.455028 6.714704 4.048598 2.101185 26 C 4.722978 8.749446 12.494603 6.593696 7.747832 27 C 4.999976 8.098826 11.140577 4.953397 6.724907 28 C 6.100828 10.027596 13.603074 7.517198 8.763760 29 C 6.319821 9.463347 12.365249 6.122265 7.870229 30 C 6.794700 10.355948 13.551404 7.320696 8.824978 31 C 8.222065 11.748393 14.814118 8.546267 10.059741 32 H 2.777749 2.337244 6.101097 3.316705 4.136330 33 H 3.336131 3.898400 7.469091 2.614909 2.077557 34 H 3.494766 2.318531 6.359904 3.368837 2.063777 35 H 4.399946 4.956749 6.961590 2.559417 5.236162 36 H 4.789046 3.900093 5.475102 3.134018 5.219753 37 H 3.803803 4.596195 7.096082 3.870856 5.975643 38 H 5.272745 4.631105 6.426049 0.978408 2.456913 39 H 6.527184 4.507286 4.507525 2.344069 3.878977 40 H 6.968427 2.577422 2.617604 5.860266 5.266936 41 H 8.409212 5.207390 2.604821 4.775349 5.486736 42 H 5.952802 3.521136 6.183677 4.903518 2.135495 43 H 2.455620 6.854581 11.166433 6.236295 6.769836 44 H 8.089502 6.458364 7.225177 4.645615 3.142823 45 H 4.451801 8.718527 12.727406 7.086511 7.984385 46 H 4.934564 7.489430 10.225574 4.036416 6.090274 47 H 6.796948 10.879719 14.592202 8.552054 9.659058 48 H 7.142912 9.943282 12.487871 6.277414 8.181478 6 7 8 9 10 6 N 0.000000 7 N 5.101394 0.000000 8 N 6.975215 2.262410 0.000000 9 N 7.636518 10.690092 12.667764 0.000000 10 C 3.249911 3.008353 4.536191 10.423812 0.000000 11 C 2.507011 4.489742 5.987233 10.085182 1.572212 12 C 3.594347 2.448736 3.626185 10.460264 1.555465 13 C 4.699029 3.474940 4.471740 11.876129 1.542529 14 C 3.052760 5.432924 7.086158 10.152107 2.572125 15 C 1.300045 4.923038 6.533970 8.898663 2.579091 16 C 5.544748 4.371284 4.768284 12.973501 2.584742 17 C 5.536614 3.756948 4.790344 12.281054 2.561142 18 C 1.385135 6.021777 7.786397 6.883032 4.476210 19 C 6.879892 5.300762 5.332337 14.276814 3.879292 20 C 6.874153 4.791950 5.348387 13.640335 3.859012 21 C 6.070946 2.209496 1.328108 12.276706 3.633271 22 C 2.321390 6.534278 8.006450 7.792617 4.860428 23 C 7.429837 5.449993 5.579985 14.556174 4.346126 24 C 2.464484 6.721223 8.615083 5.408931 5.583413 25 C 6.411347 1.326975 1.359069 11.711509 4.165265 26 C 3.758743 7.884342 9.661818 4.843266 6.870328 27 C 2.843882 6.538458 8.614900 4.844084 5.650526 28 C 4.896305 8.738534 10.580510 3.518786 7.971336 29 C 4.232137 7.540997 9.629930 3.518996 6.942999 30 C 5.092918 8.590971 10.572136 2.595946 8.010052 31 C 6.490359 9.718851 11.702965 1.164500 9.328939 32 H 3.335627 5.005920 6.149048 10.970520 2.149296 33 H 2.967291 2.749340 4.169469 9.485961 2.168160 34 H 4.086064 3.319502 3.931706 11.153306 2.198902 35 H 2.835020 5.341254 7.232132 9.379238 2.853565 36 H 4.090582 5.570221 7.055092 11.122189 2.787658 37 H 3.281519 6.433151 8.042155 10.193249 3.518986 38 H 3.805359 1.944155 4.082190 9.748893 1.947751 39 H 5.319141 3.592999 5.007398 11.589684 2.725975 40 H 7.606519 6.136905 5.891895 15.110884 4.740127 41 H 7.619335 5.362773 5.928806 14.056471 4.728928 42 H 6.426315 3.239011 2.155277 12.890232 4.038750 43 H 3.364654 7.402593 8.758775 7.761411 5.882741 44 H 7.113717 2.106056 2.154543 11.861376 5.001798 45 H 4.121798 8.286842 9.904685 5.643004 7.158927 46 H 2.464544 5.818916 7.980752 5.660363 4.877663 47 H 5.861677 9.676632 11.438297 3.502207 8.946569 48 H 4.859280 7.685269 9.836549 3.502658 7.269761 11 12 13 14 15 11 C 0.000000 12 C 2.561600 0.000000 13 C 2.543019 2.545038 0.000000 14 C 1.539903 3.930654 3.090348 0.000000 15 C 1.512695 2.934113 3.901366 2.499293 0.000000 16 C 3.171497 3.120365 1.398569 3.830948 4.512486 17 C 3.595650 3.655969 1.400562 3.660418 4.953337 18 C 3.694973 4.487385 5.952367 4.305208 2.232449 19 C 4.455729 4.424682 2.458303 4.853589 5.853108 20 C 4.771198 4.823653 2.447802 4.713648 6.206926 21 C 4.946096 2.546769 3.675622 6.175906 5.475100 22 C 3.934207 4.642489 6.244005 4.770255 2.452309 23 C 5.093944 5.107422 2.803652 5.200995 6.559912 24 C 4.962745 5.602228 7.088394 5.365107 3.598175 25 C 5.687588 3.498815 4.298737 6.632426 6.185578 26 C 6.197980 6.732825 8.383753 6.649472 4.749567 27 C 5.245234 5.862633 7.107956 5.410577 4.138055 28 C 7.392162 7.861417 9.489709 7.728941 5.999425 29 C 6.610500 7.127501 8.378872 6.688022 5.526455 30 C 7.576841 8.041220 9.494973 7.752680 6.331701 31 C 8.953785 9.363429 10.795728 9.062327 7.744764 32 H 1.093018 2.828342 2.647790 2.153495 2.110572 33 H 2.802494 1.091790 3.480879 4.169207 2.593014 34 H 2.786190 1.089038 2.834877 4.261520 3.163020 35 H 2.176660 4.218084 3.561146 1.090706 2.764540 36 H 2.180669 4.265731 2.718028 1.092620 3.454375 37 H 2.170649 4.724976 4.031811 1.093238 2.722763 38 H 3.239503 2.427713 2.752771 3.809565 3.776339 39 H 3.791286 3.890141 2.135193 3.684523 4.987810 40 H 5.161783 5.107972 3.433494 5.623303 6.488181 41 H 5.656554 5.730058 3.432540 5.424357 7.066480 42 H 5.137805 2.884405 3.975429 6.451816 5.662930 43 H 4.967891 5.528164 7.248640 5.805887 3.511747 44 H 6.536371 4.482815 5.100710 7.351545 7.021470 45 H 6.385625 6.902536 8.649147 6.958604 4.881135 46 H 4.594142 5.276445 6.269254 4.646974 3.731801 47 H 8.330808 8.756968 10.470416 8.705152 6.895189 48 H 7.071115 7.561430 8.627829 7.013040 6.154742 16 17 18 19 20 16 C 0.000000 17 C 2.376081 0.000000 18 C 6.680881 6.871161 0.000000 19 C 1.387752 2.791082 8.042590 0.000000 20 C 2.762624 1.394964 8.206976 2.430581 0.000000 21 C 3.832482 4.349109 6.861509 4.598896 5.043149 22 C 6.704345 7.352578 1.374925 8.056654 8.617679 23 C 2.371178 2.391541 8.696532 1.389564 1.388633 24 C 7.956029 7.852094 1.474281 9.310900 9.223028 25 C 4.978481 4.408495 7.281936 5.663262 5.153956 26 C 9.169187 9.211048 2.517337 10.538361 10.579081 27 C 8.162135 7.639014 2.491445 9.468247 9.013410 28 C 10.367384 10.208275 3.789817 11.729641 11.589906 29 C 9.484671 8.809085 3.773596 10.774358 10.174035 30 C 10.516753 10.035656 4.287109 11.844761 11.413641 31 C 11.864105 11.255149 5.718539 13.178090 12.624016 32 H 2.750819 3.875836 4.322169 3.984676 4.844615 33 H 4.150722 4.513177 3.658737 5.485786 5.770666 34 H 2.899202 4.129519 4.835467 4.174935 5.123371 35 H 4.565648 3.870218 4.130954 5.586729 5.018612 36 H 3.363828 3.039973 5.372684 4.149727 3.879374 37 H 4.544704 4.663611 4.312753 5.509824 5.608063 38 H 4.046100 2.921106 4.973042 5.106085 4.246081 39 H 3.357232 1.083062 6.672952 3.874106 2.149138 40 H 2.155447 3.874020 8.687879 1.082999 3.416603 41 H 3.846359 2.168146 8.978661 3.405852 1.083819 42 H 3.757812 4.831541 7.138885 4.449974 5.402979 43 H 7.626301 8.394274 2.219628 8.966923 9.645634 44 H 5.868791 4.968112 7.983434 6.453889 5.624205 45 H 9.290320 9.599994 2.749762 10.661630 10.942115 46 H 7.406328 6.686051 2.681219 8.667529 8.048369 47 H 11.295245 11.235314 4.663538 12.666217 12.615784 48 H 9.824190 8.891517 4.640254 11.059864 10.223938 21 22 23 24 25 21 C 0.000000 22 C 6.943456 0.000000 23 C 5.129922 8.900118 0.000000 24 C 7.838598 2.544342 9.852690 0.000000 25 C 2.099252 7.726545 5.714758 7.954539 0.000000 26 C 8.875560 3.033767 11.155528 1.407340 9.062468 27 C 8.002429 3.787533 9.818645 1.406729 7.762776 28 C 9.906435 4.420206 12.263431 2.432166 9.877191 29 C 9.129385 4.971517 11.055700 2.432765 8.694643 30 C 10.028288 5.233352 12.225670 2.812986 9.715515 31 C 11.249649 6.641063 13.498751 4.244431 10.784630 32 H 4.989998 4.226853 4.861404 5.705583 6.084213 33 H 3.204361 3.880113 6.150038 4.679183 3.884478 34 H 2.654963 4.679825 5.113730 6.092247 4.152851 35 H 6.455795 4.891550 5.748211 4.941152 6.582873 36 H 6.208107 5.794533 4.341291 6.430743 6.653217 37 H 7.054673 4.629015 5.957202 5.383792 7.647130 38 H 3.702092 5.725677 5.152347 5.656442 3.169416 39 H 4.719867 7.344158 3.376302 7.485159 4.333593 40 H 5.113660 8.550899 2.165319 10.020434 6.413311 41 H 5.820833 9.491689 2.147139 9.899382 5.615615 42 H 1.080712 7.015032 5.214062 8.232525 3.158108 43 H 7.691160 1.079840 9.873328 2.951830 8.542281 44 H 3.144133 8.542142 6.317106 8.513580 1.081198 45 H 9.027793 2.735474 11.396761 2.167939 9.441802 46 H 7.410040 4.055402 8.919612 2.150501 7.066419 47 H 10.752532 5.077632 13.250745 3.414143 10.782826 48 H 9.454031 5.912850 11.209542 3.415015 8.793084 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387550 2.794283 0.000000 29 C 2.794902 1.388580 2.431769 0.000000 30 C 2.418747 2.418234 1.406744 1.405447 0.000000 31 C 3.727239 3.727629 2.459375 2.459136 1.431445 32 H 6.831082 6.161249 8.101652 7.543509 8.420669 33 H 5.753193 4.997921 6.856580 6.234213 7.071156 34 H 7.117579 6.554390 8.336410 7.859665 8.671977 35 H 6.286187 4.731253 7.231243 5.922869 7.082057 36 H 7.731417 6.403059 8.796280 7.649490 8.767432 37 H 6.553788 5.577190 7.657010 6.836089 7.786940 38 H 6.978457 5.314130 7.832494 6.387214 7.581068 39 H 8.873639 7.093001 9.763279 8.170595 9.456721 40 H 11.188919 10.286600 12.429150 11.620252 12.634468 41 H 11.281026 9.559813 12.219723 10.643462 11.936076 42 H 9.202115 8.556747 10.313583 9.740257 10.565825 43 H 2.922960 4.331320 4.262294 5.333453 5.311589 44 H 9.618338 8.172125 10.319704 8.980674 10.032227 45 H 1.084348 3.408997 2.131670 3.879151 3.393981 46 H 3.398095 1.083117 3.877356 2.147216 3.402166 47 H 2.148114 3.878638 1.084359 3.414453 2.162388 48 H 3.879403 2.149694 3.414612 1.084505 2.161047 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389378 3.253836 0.000000 34 H 10.033075 2.624784 1.777936 0.000000 35 H 8.327019 3.063754 4.292954 4.776050 0.000000 36 H 10.051150 2.499806 4.737098 4.549216 1.775339 37 H 9.100877 2.477726 4.869355 4.902238 1.773617 38 H 8.747654 4.050816 2.623037 3.475671 3.514816 39 H 10.607347 4.338191 4.556570 4.591222 3.577748 40 H 13.994636 4.506888 6.160066 4.655290 6.452421 41 H 13.084081 5.824716 6.625297 6.122293 5.582587 42 H 11.833628 4.954538 3.585477 2.555211 6.888065 43 H 6.648784 5.159561 4.729046 5.470611 5.943673 44 H 11.002814 7.017052 4.781321 5.205450 7.182616 45 H 4.589084 6.864575 5.938241 7.127265 6.754419 46 H 4.603500 5.596347 4.533572 6.062432 3.865877 47 H 2.682220 8.978456 7.732893 9.167185 8.252981 48 H 2.681943 8.070600 6.733966 8.386970 6.132550 36 37 38 39 40 36 H 0.000000 37 H 1.771285 0.000000 38 H 4.018122 4.842789 0.000000 39 H 3.205535 4.743924 2.432262 0.000000 40 H 4.946337 6.148666 6.084078 4.957018 0.000000 41 H 4.553463 6.318872 4.792862 2.499037 4.304713 42 H 6.468430 7.230217 4.530795 5.379889 4.748923 43 H 6.824761 5.582118 6.726635 8.407102 9.393237 44 H 7.344412 8.397261 3.696021 4.728865 7.239214 45 H 8.043853 6.773130 7.495993 9.374102 11.223276 46 H 5.569711 4.955509 4.422736 6.083653 9.538545 47 H 9.783334 8.575121 8.855456 10.817166 13.327543 48 H 7.892203 7.242298 6.479196 8.147015 11.963890 41 42 43 44 45 41 H 0.000000 42 H 6.270097 0.000000 43 H 10.538498 7.691371 0.000000 44 H 5.900775 4.174128 9.359338 0.000000 45 H 11.715354 9.232333 2.257359 10.079745 0.000000 46 H 8.547562 8.026846 4.805917 7.452499 4.302945 47 H 13.267652 11.112547 4.708286 11.231204 2.452843 48 H 10.589716 10.153353 6.355278 8.961351 4.963631 46 47 48 46 H 0.000000 47 H 4.961715 0.000000 48 H 2.478225 4.310870 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690326 0.0620702 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2003340157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= -0.000005 0.000013 0.000010 Rot= 1.000000 0.000001 -0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3136 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2893 1210. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381447 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002414 -0.000003469 -0.000000284 2 9 0.000000113 -0.000003726 0.000000151 3 9 0.000004498 0.000001486 0.000001006 4 8 -0.000002770 0.000003285 0.000003636 5 7 0.000005998 -0.000000635 -0.000004732 6 7 0.000002674 -0.000003781 -0.000007733 7 7 -0.000001540 -0.000007655 0.000003705 8 7 -0.000007731 0.000000037 0.000009079 9 7 0.000004512 0.000005185 -0.000002168 10 6 0.000000723 0.000005911 -0.000003829 11 6 0.000003124 -0.000008390 -0.000001237 12 6 -0.000001776 0.000002336 0.000004872 13 6 0.000002185 -0.000000923 0.000004806 14 6 -0.000000178 0.000003178 -0.000001684 15 6 -0.000004510 0.000000987 0.000000175 16 6 -0.000002342 -0.000000660 -0.000005257 17 6 -0.000000412 0.000000971 -0.000000014 18 6 -0.000001473 0.000003393 -0.000000371 19 6 0.000005750 -0.000001105 0.000003508 20 6 0.000003374 0.000003098 -0.000000408 21 6 -0.000003763 0.000002775 0.000003906 22 6 0.000002065 -0.000003767 -0.000004022 23 6 -0.000009062 -0.000000486 -0.000002915 24 6 -0.000000170 0.000000510 -0.000000410 25 6 0.000004542 -0.000001694 0.000010706 26 6 -0.000002022 -0.000002782 0.000001001 27 6 0.000000680 0.000001071 -0.000000066 28 6 0.000005508 0.000000881 -0.000000619 29 6 -0.000001173 0.000003622 -0.000004078 30 6 -0.000000054 0.000001916 -0.000000451 31 6 -0.000006839 0.000000324 0.000003086 32 1 0.000000217 -0.000000654 -0.000004265 33 1 -0.000000512 -0.000002424 0.000000974 34 1 0.000002461 -0.000001534 0.000000588 35 1 0.000000235 0.000001720 -0.000003583 36 1 0.000000071 0.000001898 -0.000002823 37 1 0.000000360 0.000001018 -0.000004095 38 1 -0.000002005 -0.000001123 0.000002476 39 1 -0.000001028 0.000003331 -0.000000311 40 1 -0.000000700 -0.000002071 -0.000001614 41 1 -0.000000499 0.000003374 0.000000338 42 1 0.000000797 -0.000004014 0.000002720 43 1 -0.000000591 -0.000005267 -0.000001842 44 1 -0.000000643 0.000000180 0.000007013 45 1 0.000000818 -0.000001678 -0.000003631 46 1 -0.000000249 0.000002293 -0.000000366 47 1 -0.000000670 -0.000000754 -0.000001965 48 1 -0.000000408 0.000003811 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010706 RMS 0.000003279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008091 RMS 0.000001624 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= -5.87D-09 DEPred=-6.60D-09 R= 8.89D-01 Trust test= 8.89D-01 RLast= 8.41D-04 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00243 0.00330 0.00410 0.00522 Eigenvalues --- 0.00696 0.00959 0.01262 0.01398 0.01463 Eigenvalues --- 0.01677 0.01740 0.01849 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02115 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02165 0.02189 Eigenvalues --- 0.02197 0.02224 0.02228 0.02237 0.02248 Eigenvalues --- 0.02399 0.02443 0.02493 0.02896 0.03740 Eigenvalues --- 0.04387 0.04812 0.05025 0.05291 0.05510 Eigenvalues --- 0.05621 0.05670 0.05841 0.06048 0.06826 Eigenvalues --- 0.07858 0.08098 0.08230 0.09386 0.12711 Eigenvalues --- 0.14735 0.15412 0.15965 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16020 0.16088 0.16118 0.16211 0.17133 Eigenvalues --- 0.17787 0.19042 0.19551 0.20560 0.21967 Eigenvalues --- 0.22388 0.22679 0.23249 0.23643 0.23905 Eigenvalues --- 0.24148 0.24346 0.24858 0.25001 0.25021 Eigenvalues --- 0.25076 0.25391 0.25688 0.25720 0.26187 Eigenvalues --- 0.26889 0.27316 0.28188 0.28580 0.30584 Eigenvalues --- 0.31067 0.32068 0.33222 0.34048 0.34435 Eigenvalues --- 0.34531 0.34627 0.34685 0.34793 0.35115 Eigenvalues --- 0.35256 0.35435 0.35455 0.35532 0.35599 Eigenvalues --- 0.35624 0.35647 0.35756 0.35920 0.36105 Eigenvalues --- 0.36367 0.40720 0.40866 0.41138 0.41746 Eigenvalues --- 0.42107 0.42491 0.43807 0.44561 0.45101 Eigenvalues --- 0.45692 0.46151 0.46508 0.46906 0.47076 Eigenvalues --- 0.47493 0.47860 0.48437 0.49294 0.51157 Eigenvalues --- 0.51367 0.53118 0.53998 0.54611 0.60141 Eigenvalues --- 0.62403 0.64142 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.82464320D-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: 1.24052 -0.24052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 -0.00001 0.00001 -0.00000 3.33803 R2 3.25763 -0.00000 0.00000 -0.00000 0.00000 3.25763 R3 2.57287 0.00000 -0.00000 0.00000 0.00000 2.57287 R4 2.54980 -0.00000 -0.00000 -0.00001 -0.00001 2.54978 R5 2.67581 -0.00001 0.00000 -0.00001 -0.00001 2.67580 R6 1.84892 -0.00000 0.00000 -0.00000 -0.00000 1.84892 R7 2.57541 -0.00001 -0.00000 -0.00001 -0.00001 2.57540 R8 2.75630 -0.00000 -0.00000 -0.00001 -0.00001 2.75629 R9 2.54546 0.00001 0.00000 0.00001 0.00001 2.54547 R10 2.45673 0.00000 0.00000 0.00000 0.00001 2.45673 R11 2.61753 0.00000 -0.00000 0.00000 -0.00000 2.61753 R12 2.50762 0.00000 0.00000 -0.00000 0.00000 2.50762 R13 2.50976 -0.00000 -0.00000 -0.00001 -0.00001 2.50975 R14 2.56827 0.00000 -0.00000 0.00001 0.00000 2.56827 R15 2.20059 0.00001 0.00000 0.00000 0.00000 2.20059 R16 2.97105 0.00000 -0.00000 0.00002 0.00001 2.97107 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 0.00000 2.91496 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00001 2.90999 R20 2.85858 -0.00000 0.00000 -0.00000 -0.00000 2.85858 R21 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 -0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06114 0.00000 -0.00000 0.00000 -0.00000 2.06114 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 -0.00000 -0.00001 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59823 -0.00000 0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62590 0.00000 0.00000 0.00000 0.00001 2.62590 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 0.00000 -0.00000 0.00000 0.00000 2.62414 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65949 0.00000 0.00000 -0.00000 0.00000 2.65949 R41 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R42 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 -0.00000 0.00000 0.00000 2.62209 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 -0.00000 -0.00000 -0.00000 2.62403 R46 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 0.00000 0.00000 -0.00000 0.00000 2.65836 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70504 -0.00000 -0.00000 -0.00000 -0.00000 2.70504 A1 1.55797 -0.00000 0.00000 -0.00000 0.00000 1.55797 A2 1.87557 -0.00000 -0.00001 -0.00001 -0.00002 1.87555 A3 2.10130 -0.00000 0.00001 -0.00001 0.00000 2.10130 A4 1.90667 0.00000 -0.00000 0.00001 0.00001 1.90668 A5 2.27507 0.00000 -0.00001 -0.00000 -0.00001 2.27506 A6 1.96256 -0.00000 -0.00000 -0.00000 -0.00000 1.96256 A7 1.79290 -0.00000 0.00000 -0.00001 -0.00001 1.79290 A8 1.79310 -0.00001 0.00000 -0.00001 -0.00001 1.79309 A9 1.87059 0.00000 -0.00000 0.00000 -0.00000 1.87059 A10 1.90410 -0.00000 0.00000 -0.00001 -0.00001 1.90409 A11 1.93047 -0.00000 0.00001 -0.00002 -0.00000 1.93046 A12 1.91935 0.00000 -0.00001 0.00002 0.00001 1.91936 A13 1.91040 -0.00000 -0.00001 -0.00000 -0.00001 1.91039 A14 1.92810 0.00000 0.00000 0.00001 0.00001 1.92811 A15 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A16 1.97979 0.00000 -0.00001 0.00000 -0.00000 1.97979 A17 1.85174 -0.00000 -0.00000 -0.00001 -0.00001 1.85173 A18 1.91838 -0.00000 0.00000 -0.00000 0.00000 1.91838 A19 1.89475 -0.00000 0.00000 -0.00000 -0.00000 1.89475 A20 1.86901 0.00000 0.00000 0.00001 0.00001 1.86902 A21 1.95459 -0.00001 0.00000 -0.00002 -0.00001 1.95457 A22 1.88913 0.00000 0.00001 0.00000 0.00001 1.88913 A23 1.87307 0.00000 -0.00000 0.00001 0.00000 1.87308 A24 1.89732 0.00000 -0.00000 -0.00001 -0.00001 1.89731 A25 1.94224 0.00000 -0.00000 0.00001 0.00001 1.94226 A26 1.90634 -0.00000 -0.00000 -0.00000 -0.00000 1.90634 A27 2.14553 0.00001 -0.00001 0.00002 0.00001 2.14554 A28 2.10998 -0.00001 0.00001 -0.00001 -0.00001 2.10998 A29 2.02766 -0.00000 -0.00000 -0.00000 -0.00000 2.02766 A30 1.92875 0.00000 0.00000 0.00001 0.00001 1.92876 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 -0.00000 -0.00000 -0.00000 -0.00001 1.91786 A33 1.89904 -0.00000 0.00000 0.00000 0.00000 1.89904 A34 1.89554 -0.00000 0.00000 -0.00000 0.00000 1.89554 A35 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A36 1.97867 0.00000 0.00000 -0.00000 0.00000 1.97867 A37 2.10637 0.00000 0.00001 0.00000 0.00001 2.10638 A38 2.19751 -0.00000 -0.00001 -0.00000 -0.00001 2.19750 A39 2.08125 0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04059 -0.00000 0.00000 -0.00001 -0.00000 2.04059 A41 2.16134 0.00000 -0.00000 0.00000 0.00000 2.16134 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05955 0.00000 -0.00000 0.00000 0.00000 2.05955 A44 2.09020 -0.00000 -0.00000 -0.00001 -0.00001 2.09019 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07737 0.00000 0.00000 0.00000 0.00000 2.07738 A47 2.20732 -0.00000 -0.00000 -0.00000 -0.00001 2.20732 A48 2.04635 0.00000 0.00000 0.00000 0.00000 2.04636 A49 2.11149 0.00000 0.00000 0.00001 0.00001 2.11150 A50 2.12534 -0.00000 -0.00001 -0.00001 -0.00001 2.12533 A51 2.06723 0.00000 -0.00000 0.00000 0.00000 2.06723 A52 2.12071 -0.00000 0.00000 -0.00000 0.00000 2.12071 A53 2.09524 0.00000 -0.00000 -0.00000 -0.00000 2.09524 A54 1.92915 0.00000 -0.00000 0.00000 0.00000 1.92915 A55 2.14361 -0.00000 -0.00000 -0.00001 -0.00001 2.14361 A56 2.21040 -0.00000 0.00000 0.00000 0.00001 2.21041 A57 1.92705 0.00000 -0.00000 0.00000 -0.00000 1.92705 A58 2.10398 -0.00000 -0.00000 -0.00001 -0.00001 2.10397 A59 2.25216 0.00000 0.00000 0.00001 0.00001 2.25217 A60 2.06866 0.00000 -0.00000 0.00000 0.00000 2.06866 A61 2.08416 0.00000 0.00000 0.00000 0.00001 2.08417 A62 2.13036 -0.00000 -0.00000 -0.00001 -0.00001 2.13036 A63 2.12474 0.00000 -0.00000 0.00000 0.00000 2.12474 A64 2.08911 -0.00000 -0.00000 -0.00000 -0.00000 2.08911 A65 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A66 2.00292 0.00001 -0.00000 0.00001 0.00001 2.00293 A67 2.12317 -0.00000 -0.00000 -0.00001 -0.00001 2.12316 A68 2.15709 -0.00000 0.00000 -0.00000 -0.00000 2.15709 A69 2.11127 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A71 2.07089 -0.00000 -0.00000 -0.00000 -0.00000 2.07088 A72 2.11161 0.00000 -0.00000 0.00000 0.00000 2.11161 A73 2.07517 -0.00000 -0.00000 -0.00000 -0.00000 2.07516 A74 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A75 2.09268 -0.00000 -0.00000 -0.00000 -0.00000 2.09267 A76 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A79 2.09860 0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09230 0.00000 0.00000 -0.00000 0.00000 2.09230 A81 2.08920 0.00000 0.00000 0.00000 0.00001 2.08921 A82 2.09637 -0.00000 -0.00000 -0.00000 -0.00001 2.09636 A83 2.09761 -0.00000 -0.00000 0.00000 0.00000 2.09762 A84 3.14148 -0.00000 -0.00000 -0.00001 -0.00001 3.14147 A85 3.14130 -0.00000 0.00001 -0.00001 -0.00000 3.14130 D1 0.00671 0.00000 0.00000 -0.00002 -0.00002 0.00669 D2 3.11226 -0.00000 0.00003 -0.00007 -0.00003 3.11223 D3 -0.00335 0.00000 -0.00002 0.00006 0.00004 -0.00331 D4 3.13682 0.00000 -0.00001 0.00004 0.00003 3.13685 D5 -2.79935 -0.00000 -0.00005 -0.00006 -0.00010 -2.79946 D6 -0.72182 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-3.14070 D115 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D119 3.13972 -0.00000 0.00000 -0.00000 0.00000 3.13972 D120 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D121 0.00062 0.00000 -0.00000 -0.00000 -0.00000 0.00062 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D124 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000824 0.000006 NO RMS Displacement 0.000195 0.000004 NO Predicted change in Energy=-1.649055D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764410 -1.779498 2.571856 2 9 0 -3.577841 -1.140125 1.742722 3 9 0 -7.049384 -1.127999 -1.421154 4 8 0 -0.882469 0.274681 -1.279515 5 7 0 -2.122566 2.064601 0.712645 6 7 0 1.551596 -1.020551 0.240235 7 7 0 -1.799574 2.771036 -0.407161 8 7 0 -3.447764 3.818605 0.735036 9 7 0 8.668270 0.996874 -1.656972 10 6 0 -1.573760 -0.217389 -0.145951 11 6 0 -0.893161 -1.575399 0.259596 12 6 0 -1.443521 0.809643 1.014963 13 6 0 -3.058526 -0.466871 -0.481551 14 6 0 -0.817757 -2.546473 -0.933140 15 6 0 0.479931 -1.401417 0.869996 16 6 0 -3.987586 -0.911323 0.464655 17 6 0 -3.547646 -0.258938 -1.777353 18 6 0 2.666122 -0.992199 1.062200 19 6 0 -5.327031 -1.141093 0.183695 20 6 0 -4.884542 -0.475392 -2.111685 21 6 0 -3.105428 2.705747 1.373954 22 6 0 2.426417 -1.373127 2.361375 23 6 0 -5.751926 -0.913066 -1.119520 24 6 0 3.961207 -0.571637 0.497053 25 6 0 -2.625541 3.807872 -0.347049 26 6 0 5.140562 -0.576233 1.264976 27 6 0 4.033191 -0.151926 -0.843675 28 6 0 6.350585 -0.174494 0.717482 29 6 0 5.238471 0.251785 -1.402664 30 6 0 6.408715 0.243839 -0.624364 31 6 0 7.654660 0.658946 -1.193870 32 1 0 -1.532613 -2.017225 1.028084 33 1 0 -0.385126 1.023931 1.175855 34 1 0 -1.874916 0.421404 1.936467 35 1 0 -0.168862 -2.144894 -1.712440 36 1 0 -1.810833 -2.717822 -1.355345 37 1 0 -0.414586 -3.508141 -0.604787 38 1 0 -1.072949 1.232002 -1.346837 39 1 0 -2.850901 0.074749 -2.536447 40 1 0 -6.007287 -1.483822 0.953550 41 1 0 -5.250398 -0.310916 -3.118542 42 1 0 -3.527291 2.336618 2.297919 43 1 0 3.115961 -1.435814 3.190021 44 1 0 -2.626944 4.576870 -1.107068 45 1 0 5.119754 -0.898818 2.300018 46 1 0 3.128754 -0.146048 -1.439579 47 1 0 7.251760 -0.183597 1.320500 48 1 0 5.279962 0.573858 -2.437409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466699 0.000000 3 F 8.799088 4.697006 0.000000 4 O 4.665288 4.289594 6.326011 0.000000 5 N 5.154453 3.667308 6.246545 2.951331 0.000000 6 N 2.575291 5.346297 8.760629 3.148323 4.820872 7 N 6.012979 4.804312 6.617489 2.798906 1.362843 8 N 7.242587 5.061754 6.487658 4.816488 2.198450 9 N 9.384149 12.887666 15.862388 9.585440 11.099427 10 C 3.910716 2.904284 5.695420 1.415974 2.499170 11 C 2.852322 3.097843 6.397201 2.406610 3.868629 12 C 3.741995 2.981031 6.412084 2.421899 1.458567 13 C 5.065680 2.381249 4.152938 2.433489 2.951351 14 C 3.921288 4.093423 6.409634 2.843075 5.066867 15 C 1.766409 4.158779 7.874943 3.047267 4.337169 16 C 5.270246 1.361506 3.602475 3.753729 3.520784 17 C 6.310431 3.628819 3.625509 2.763288 3.691852 18 C 2.552530 6.282679 10.028786 4.436340 5.691902 19 C 6.573928 2.343125 2.354190 4.888715 4.563426 20 C 7.452980 4.123808 2.364164 4.155924 4.696478 21 C 6.043843 3.892287 6.169686 4.229956 1.347003 22 C 1.723864 6.040541 10.205804 5.188456 5.935447 23 C 7.539203 3.601476 1.349288 5.014773 5.039402 24 C 3.997905 7.662383 11.190271 5.228158 6.633892 25 C 7.157547 5.454970 6.714679 4.048609 2.101174 26 C 4.722975 8.749673 12.494580 6.593587 7.748039 27 C 4.999977 8.098999 11.140452 4.953348 6.725211 28 C 6.100827 10.027821 13.603018 7.517102 8.764009 29 C 6.319822 9.463521 12.365094 6.122222 7.870559 30 C 6.794697 10.356146 13.551282 7.320624 8.825278 31 C 8.222059 11.748587 14.813971 8.546202 10.060061 32 H 2.777779 2.337300 6.101168 3.316705 4.136285 33 H 3.336085 3.898449 7.469109 2.614874 2.077560 34 H 3.494814 2.318591 6.359984 3.368830 2.063775 35 H 4.399966 4.956696 6.961358 2.559492 5.236204 36 H 4.789075 3.899931 5.474878 3.134116 5.219706 37 H 3.803853 4.596138 7.095920 3.870906 5.975640 38 H 5.272682 4.631074 6.425956 0.978406 2.456905 39 H 6.527133 4.507288 4.507521 2.344052 3.878992 40 H 6.968660 2.577427 2.617593 5.860262 5.266915 41 H 8.409238 5.207391 2.604823 4.775327 5.486748 42 H 5.952827 3.521156 6.183867 4.903540 2.135495 43 H 2.455614 6.854859 11.166554 6.236183 6.769967 44 H 8.089448 6.458292 7.225105 4.645617 3.142809 45 H 4.451799 8.718771 12.727434 7.086383 7.984535 46 H 4.934561 7.489569 10.225413 4.036402 6.090599 47 H 6.796949 10.879958 14.592166 8.551946 9.659290 48 H 7.142915 9.943436 12.487669 6.277403 8.181845 6 7 8 9 10 6 N 0.000000 7 N 5.101529 0.000000 8 N 6.975376 2.262421 0.000000 9 N 7.636521 10.690437 12.668155 0.000000 10 C 3.249933 3.008306 4.536218 10.423858 0.000000 11 C 2.507004 4.489727 5.987263 10.085177 1.572220 12 C 3.594516 2.448729 3.626183 10.460527 1.555467 13 C 4.699017 3.474843 4.471789 11.876107 1.542529 14 C 3.052717 5.432911 7.086182 10.152043 2.572128 15 C 1.300048 4.923072 6.534037 8.898667 2.579093 16 C 5.544803 4.371182 4.768305 12.973559 2.584752 17 C 5.536514 3.756850 4.790452 12.280886 2.561137 18 C 1.385135 6.021910 7.786557 6.883030 4.476222 19 C 6.879916 5.300644 5.332375 14.276814 3.879296 20 C 6.874053 4.791839 5.348510 13.640127 3.859009 21 C 6.071119 2.209500 1.328105 12.277081 3.633296 22 C 2.321392 6.534361 8.006564 7.792609 4.860436 23 C 7.429799 5.449876 5.580076 14.556056 4.346133 24 C 2.464488 6.721433 8.615319 5.408928 5.583440 25 C 6.411478 1.326976 1.359071 11.711865 4.165262 26 C 3.758748 7.884526 9.662028 4.843260 6.870343 27 C 2.843885 6.538761 8.615227 4.844085 5.650576 28 C 4.896312 8.738767 10.580774 3.518778 7.971361 29 C 4.232139 7.541335 9.630299 3.518999 6.943050 30 C 5.092918 8.591269 10.572469 2.595945 8.010089 31 C 6.490358 9.719176 11.703331 1.164502 9.328978 32 H 3.335628 5.005861 6.149032 10.970522 2.149294 33 H 2.967522 2.749360 4.169446 9.486286 2.168155 34 H 4.086248 3.319494 3.931700 11.153598 2.198912 35 H 2.834971 5.341286 7.232196 9.379163 2.853577 36 H 4.090542 5.570166 7.055078 11.122121 2.787653 37 H 3.281469 6.433142 8.042171 10.193161 3.518987 38 H 3.805395 1.944120 4.082213 9.748991 1.947735 39 H 5.318987 3.592925 5.007525 11.589439 2.725969 40 H 7.606587 6.136791 5.891913 15.110945 4.740139 41 H 7.619192 5.362668 5.928954 14.056167 4.728923 42 H 6.426488 3.239010 2.155276 12.890609 4.038779 43 H 3.364657 7.402688 8.758901 7.761408 5.882750 44 H 7.113827 2.106050 2.154544 11.861730 5.001785 45 H 4.121805 8.286962 9.904828 5.642994 7.158927 46 H 2.464539 5.819251 7.981104 5.660368 4.877725 47 H 5.861684 9.676845 11.438541 3.502193 8.946588 48 H 4.859283 7.685658 9.836971 3.502664 7.269826 11 12 13 14 15 11 C 0.000000 12 C 2.561620 0.000000 13 C 2.543018 2.545050 0.000000 14 C 1.539900 3.930675 3.090263 0.000000 15 C 1.512693 2.934190 3.901376 2.499290 0.000000 16 C 3.171516 3.120389 1.398569 3.830844 4.512561 17 C 3.595626 3.655986 1.400563 3.660302 4.953292 18 C 3.694968 4.487542 5.952371 4.305179 2.232449 19 C 4.455737 4.424706 2.458301 4.853449 5.853169 20 C 4.771175 4.823677 2.447804 4.713501 6.206893 21 C 4.946123 2.546766 3.675677 6.175916 5.475178 22 C 3.934207 4.642600 6.244047 4.770245 2.452309 23 C 5.093942 5.107454 2.803658 5.200844 6.559932 24 C 4.962742 5.602433 7.088391 5.365065 3.598180 25 C 5.687598 3.498804 4.298720 6.632443 6.185617 26 C 6.197978 6.733002 8.383756 6.649446 4.749570 27 C 5.245228 5.862894 7.107937 5.410504 4.138061 28 C 7.392161 7.861623 9.489706 7.728905 5.999431 29 C 6.610493 7.127773 8.378847 6.687945 5.526460 30 C 7.576833 8.041464 9.494954 7.752618 6.331703 31 C 8.953776 9.363683 10.795703 9.062260 7.744764 32 H 1.093016 2.828302 2.647831 2.153491 2.110580 33 H 2.802524 1.091790 3.480883 4.169270 2.593103 34 H 2.786209 1.089036 2.834921 4.261517 3.163122 35 H 2.176662 4.218148 3.561040 1.090706 2.764537 36 H 2.180663 4.265711 2.717910 1.092620 3.454370 37 H 2.170642 4.724993 4.031740 1.093237 2.722762 38 H 3.239514 2.427718 2.752708 3.809612 3.776332 39 H 3.791252 3.890155 2.135195 3.684437 4.987722 40 H 5.161807 5.108005 3.433497 5.623171 6.488280 41 H 5.656523 5.730081 3.432543 5.424206 7.066421 42 H 5.137828 2.884393 3.975518 6.451814 5.663012 43 H 4.967889 5.528275 7.248694 5.805873 3.511744 44 H 6.536374 4.482801 5.100672 7.351559 7.021494 45 H 6.385626 6.902665 8.649159 6.958600 4.881139 46 H 4.594131 5.276725 6.269224 4.646878 3.731803 47 H 8.330808 8.757157 10.470417 8.705125 6.895195 48 H 7.071109 7.561726 8.627797 7.012951 6.154749 16 17 18 19 20 16 C 0.000000 17 C 2.376079 0.000000 18 C 6.680975 6.871073 0.000000 19 C 1.387748 2.791078 8.042663 0.000000 20 C 2.762624 1.394963 8.206897 2.430581 0.000000 21 C 3.832522 4.349212 6.861689 4.598958 5.043270 22 C 6.704495 7.352545 1.374925 8.056804 8.617675 23 C 2.371182 2.391543 8.696533 1.389568 1.388634 24 C 7.956114 7.851979 1.474283 9.310953 9.222909 25 C 4.978437 4.408514 7.282058 5.663214 5.153967 26 C 9.169291 9.210939 2.517340 10.538441 10.578976 27 C 8.162186 7.638867 2.491445 9.468247 9.013237 28 C 10.367479 10.208149 3.789821 11.729704 11.589771 29 C 9.484716 8.808921 3.773597 10.774344 10.173834 30 C 10.516817 10.035502 4.287108 11.844777 11.413460 31 C 11.864162 11.254982 5.718535 13.178093 12.623815 32 H 2.750885 3.875876 4.322177 3.984747 4.844670 33 H 4.150751 4.513172 3.658936 5.485812 5.770670 34 H 2.899271 4.129570 4.835663 4.175010 5.123439 35 H 4.565533 3.870042 4.130916 5.586560 5.018393 36 H 3.363643 3.039856 5.372655 4.149502 3.879205 37 H 4.544613 4.663507 4.312722 5.509695 5.607925 38 H 4.046042 2.921022 4.973045 5.106009 4.245989 39 H 3.357231 1.083063 6.672794 3.874102 2.149133 40 H 2.155450 3.874017 8.688010 1.082999 3.416599 41 H 3.846360 2.168146 8.978532 3.405853 1.083820 42 H 3.757905 4.831683 7.139075 4.450110 5.403160 43 H 7.626473 8.394254 2.219633 8.967105 9.645649 44 H 5.868723 4.968099 7.983533 6.453808 5.624175 45 H 9.290445 9.599907 2.749768 10.661746 10.942045 46 H 7.406352 6.685892 2.681212 8.667493 8.048174 47 H 11.295352 11.235192 4.663544 12.666299 12.615660 48 H 9.824215 8.891338 4.640255 11.059817 10.223706 21 22 23 24 25 21 C 0.000000 22 C 6.943596 0.000000 23 C 5.130026 8.900201 0.000000 24 C 7.838847 2.544339 9.852656 0.000000 25 C 2.099243 7.726616 5.714740 7.954738 0.000000 26 C 8.875789 3.033762 11.155517 1.407340 9.062636 27 C 8.002753 3.787532 9.818550 1.406730 7.763076 28 C 9.906711 4.420203 12.263393 2.432167 9.877414 29 C 9.129742 4.971516 11.055581 2.432766 8.694985 30 C 10.028618 5.233346 12.225579 2.812983 9.715813 31 C 11.250005 6.641055 13.498640 4.244426 10.784961 32 H 4.989974 4.226872 4.861478 5.705592 6.084180 33 H 3.204340 3.880221 6.150060 4.679446 3.884460 34 H 2.654959 4.679995 5.113812 6.092485 4.152837 35 H 6.455847 4.891530 5.748004 4.941099 6.582931 36 H 6.208072 5.794524 4.341079 6.430703 6.653202 37 H 7.054676 4.629006 5.957060 5.383741 7.647144 38 H 3.702108 5.725652 5.152263 5.656480 3.169421 39 H 4.719976 7.344052 3.376300 7.484968 4.333643 40 H 5.113709 8.551117 2.165315 10.020546 6.413251 41 H 5.820969 9.491643 2.147139 9.899200 5.615645 42 H 1.080711 7.015189 5.214243 8.232780 3.158101 43 H 7.691313 1.079840 9.873440 2.951833 8.542362 44 H 3.144124 8.542190 6.317045 8.513757 1.081197 45 H 9.027962 2.735470 11.396791 2.167939 9.441901 46 H 7.410380 4.055397 8.919486 2.150499 7.066755 47 H 10.752791 5.077631 13.250724 3.414145 10.783025 48 H 9.454428 5.912850 11.209386 3.415017 8.793488 26 27 28 29 30 26 C 0.000000 27 C 2.419239 0.000000 28 C 1.387551 2.794286 0.000000 29 C 2.794907 1.388579 2.431775 0.000000 30 C 2.418747 2.418231 1.406745 1.405448 0.000000 31 C 3.727235 3.727625 2.459370 2.459135 1.431443 32 H 6.831094 6.161250 8.101663 7.543509 8.420670 33 H 5.753408 4.998266 6.856831 6.234566 7.071465 34 H 7.117802 6.554664 8.336658 7.859951 8.672250 35 H 6.286150 4.731165 7.231195 5.922777 7.081982 36 H 7.731390 6.402987 8.796242 7.649412 8.767368 37 H 6.553760 5.577093 7.656966 6.835986 7.786859 38 H 6.978467 5.314235 7.832528 6.387328 7.581143 39 H 8.873448 7.092784 9.763069 8.170358 9.456487 40 H 11.189069 10.286650 12.429283 11.620291 12.634546 41 H 11.280855 9.559567 12.219513 10.643179 11.935812 42 H 9.202356 8.557065 10.313869 9.740608 10.566158 43 H 2.922959 4.331325 4.262296 5.333460 5.311591 44 H 9.618483 8.172410 10.319906 8.981007 10.032512 45 H 1.084346 3.408998 2.131668 3.879154 3.393979 46 H 3.398094 1.083117 3.877359 2.147217 3.402165 47 H 2.148116 3.878640 1.084358 3.414457 2.162389 48 H 3.879407 2.149695 3.414616 1.084505 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389694 3.253796 0.000000 34 H 10.033357 2.624737 1.777932 0.000000 35 H 8.326940 3.063754 4.293072 4.776088 0.000000 36 H 10.051080 2.499796 4.737122 4.549162 1.775340 37 H 9.100789 2.477717 4.869418 4.902230 1.773618 38 H 8.747740 4.050805 2.623046 3.475673 3.514891 39 H 10.607102 4.338217 4.556553 4.591261 3.577588 40 H 13.994702 4.506971 6.160109 4.655374 6.452265 41 H 13.083789 5.824769 6.625295 6.122360 5.582348 42 H 11.833985 4.954510 3.585440 2.555198 6.888103 43 H 6.648783 5.159578 4.729145 5.470786 5.943650 44 H 11.003138 7.017017 4.781303 5.205434 7.182670 45 H 4.589077 6.864593 5.938384 7.127451 6.754404 46 H 4.603500 5.596339 4.533950 6.062705 3.865761 47 H 2.682212 8.978470 7.733116 9.167424 8.252942 48 H 2.681943 8.070597 6.734350 8.387271 6.132445 36 37 38 39 40 36 H 0.000000 37 H 1.771285 0.000000 38 H 4.018166 4.842834 0.000000 39 H 3.205495 4.743843 2.432184 0.000000 40 H 4.946107 6.148544 6.084010 4.957015 0.000000 41 H 4.553314 6.318726 4.792767 2.499031 4.304709 42 H 6.468379 7.230204 4.530808 5.380023 4.749049 43 H 6.824749 5.582102 6.726610 8.407002 9.393496 44 H 7.344400 8.397274 3.696016 4.728887 7.239119 45 H 8.043848 6.773136 7.495966 9.373930 11.223469 46 H 5.569618 4.955382 4.422887 6.083432 9.538551 47 H 9.783305 8.575091 8.855473 10.816957 13.327700 48 H 7.892110 7.242175 6.479350 8.146770 11.963890 41 42 43 44 45 41 H 0.000000 42 H 6.270294 0.000000 43 H 10.538469 7.691546 0.000000 44 H 5.900761 4.174121 9.359396 0.000000 45 H 11.715224 9.232521 2.257356 10.079818 0.000000 46 H 8.547298 8.027170 4.805918 7.452824 4.302943 47 H 13.267452 11.112821 4.708290 11.231382 2.452845 48 H 10.589394 10.153737 6.355285 8.961757 4.963633 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478231 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690254 0.0620689 0.0589345 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1937509356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= 0.000003 0.000002 -0.000021 Rot= 1.000000 0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1317 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2509 991. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381447 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002437 -0.000006039 -0.000001343 2 9 0.000001041 -0.000003146 -0.000000488 3 9 0.000000790 0.000000896 -0.000000137 4 8 -0.000001655 0.000001845 0.000001241 5 7 0.000000265 -0.000003795 0.000000283 6 7 0.000001219 -0.000002429 -0.000004045 7 7 0.000000430 0.000001825 0.000009794 8 7 -0.000002842 0.000000371 0.000006251 9 7 0.000001160 0.000004040 -0.000000903 10 6 0.000000309 0.000000826 -0.000002061 11 6 0.000001048 -0.000002482 -0.000001533 12 6 -0.000001830 -0.000002507 0.000002021 13 6 0.000001043 -0.000000165 0.000004069 14 6 -0.000000031 0.000002399 -0.000001430 15 6 -0.000002433 0.000002763 -0.000002025 16 6 0.000000713 -0.000000337 -0.000002876 17 6 -0.000000281 0.000001642 0.000000034 18 6 0.000001231 -0.000000956 -0.000001150 19 6 0.000000393 -0.000001208 -0.000000697 20 6 0.000001049 0.000002664 -0.000000384 21 6 0.000001433 -0.000000520 0.000004945 22 6 -0.000000034 -0.000000933 -0.000002856 23 6 -0.000002107 0.000000093 0.000000903 24 6 -0.000000878 -0.000000107 -0.000001298 25 6 -0.000001017 -0.000001455 0.000002482 26 6 -0.000001017 -0.000001611 -0.000000780 27 6 0.000000341 0.000001093 0.000001139 28 6 0.000002517 0.000000719 -0.000002053 29 6 -0.000000542 0.000003222 -0.000002338 30 6 -0.000000320 0.000001537 0.000000159 31 6 -0.000002039 0.000002078 0.000001049 32 1 -0.000000337 -0.000001597 -0.000002764 33 1 0.000000042 -0.000001955 0.000001262 34 1 0.000000941 -0.000002413 0.000001500 35 1 0.000000322 0.000001926 -0.000003549 36 1 0.000000421 0.000001396 -0.000003199 37 1 0.000000802 0.000000636 -0.000004664 38 1 -0.000000778 0.000000772 0.000001380 39 1 -0.000001006 0.000003121 -0.000000041 40 1 0.000000323 -0.000002088 -0.000001012 41 1 -0.000000164 0.000003403 0.000000565 42 1 0.000000639 -0.000003937 0.000003634 43 1 0.000000006 -0.000004004 -0.000001854 44 1 -0.000001001 0.000001145 0.000006957 45 1 0.000000540 -0.000002163 -0.000002358 46 1 -0.000000443 0.000002368 -0.000000912 47 1 -0.000000248 -0.000000788 -0.000001500 48 1 -0.000000452 0.000003854 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009794 RMS 0.000002215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002530 RMS 0.000000646 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= -1.42D-09 DEPred=-1.65D-09 R= 8.62D-01 Trust test= 8.62D-01 RLast= 5.24D-04 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00052 0.00242 0.00310 0.00446 0.00499 Eigenvalues --- 0.00726 0.00959 0.01293 0.01407 0.01463 Eigenvalues --- 0.01651 0.01739 0.01850 0.02001 0.02017 Eigenvalues --- 0.02080 0.02086 0.02105 0.02116 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02166 0.02189 Eigenvalues --- 0.02197 0.02227 0.02233 0.02243 0.02400 Eigenvalues --- 0.02440 0.02466 0.02690 0.02896 0.03757 Eigenvalues --- 0.04791 0.04897 0.05157 0.05293 0.05507 Eigenvalues --- 0.05620 0.05673 0.05812 0.06087 0.06861 Eigenvalues --- 0.07881 0.08144 0.08174 0.09403 0.12632 Eigenvalues --- 0.14864 0.15392 0.15786 0.15997 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16011 Eigenvalues --- 0.16018 0.16060 0.16122 0.16217 0.17179 Eigenvalues --- 0.17834 0.18844 0.19751 0.20625 0.21979 Eigenvalues --- 0.22374 0.22705 0.22936 0.23620 0.23915 Eigenvalues --- 0.24003 0.24333 0.24839 0.24950 0.25002 Eigenvalues --- 0.25058 0.25442 0.25661 0.25725 0.26063 Eigenvalues --- 0.26834 0.27299 0.28047 0.28586 0.30482 Eigenvalues --- 0.31098 0.31913 0.33048 0.34124 0.34436 Eigenvalues --- 0.34534 0.34634 0.34675 0.34835 0.35106 Eigenvalues --- 0.35320 0.35436 0.35464 0.35515 0.35535 Eigenvalues --- 0.35627 0.35646 0.35801 0.35905 0.36116 Eigenvalues --- 0.36277 0.40617 0.41075 0.41127 0.41403 Eigenvalues --- 0.41941 0.42454 0.43923 0.44610 0.45250 Eigenvalues --- 0.45723 0.46135 0.46385 0.46902 0.47067 Eigenvalues --- 0.47295 0.47986 0.48427 0.49451 0.50813 Eigenvalues --- 0.51212 0.52989 0.53597 0.54541 0.59516 Eigenvalues --- 0.62827 0.63175 1.25497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.28322625D-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= 5.18992286D-04 Quartic linear search produced a step of -0.13730. Iteration 1 RMS(Cart)= 0.00015058 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 -0.00000 -0.00000 -0.00000 -0.00000 3.25763 R3 2.57287 0.00000 -0.00000 0.00000 0.00000 2.57287 R4 2.54978 -0.00000 0.00000 -0.00001 -0.00001 2.54978 R5 2.67580 -0.00000 0.00000 -0.00001 -0.00000 2.67580 R6 1.84892 -0.00000 0.00000 -0.00000 -0.00000 1.84892 R7 2.57540 -0.00000 0.00000 -0.00001 -0.00001 2.57539 R8 2.75629 0.00000 0.00000 -0.00000 -0.00000 2.75629 R9 2.54547 0.00000 -0.00000 0.00001 0.00001 2.54547 R10 2.45673 0.00000 -0.00000 0.00001 0.00001 2.45674 R11 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 -0.00000 0.00000 0.00000 2.50762 R13 2.50975 0.00000 0.00000 -0.00000 -0.00000 2.50975 R14 2.56827 0.00000 -0.00000 0.00000 0.00000 2.56828 R15 2.20059 0.00000 -0.00000 0.00000 0.00000 2.20059 R16 2.97107 0.00000 -0.00000 0.00001 0.00001 2.97107 R17 2.93941 0.00000 -0.00000 0.00001 0.00001 2.93941 R18 2.91496 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85858 -0.00000 0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59823 -0.00000 0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 -0.00000 -0.00000 0.00000 0.00000 2.78599 R34 2.62590 -0.00000 -0.00000 0.00001 0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62414 0.00000 -0.00000 0.00000 0.00000 2.62414 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65949 -0.00000 -0.00000 0.00000 0.00000 2.65949 R41 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65834 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 -0.00000 0.00000 0.00000 2.62209 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.62403 0.00000 0.00000 -0.00000 -0.00000 2.62403 R46 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 -0.00000 -0.00000 0.00000 0.00000 2.65836 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 0.00000 -0.00000 0.00000 0.00000 2.65591 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70504 -0.00000 0.00000 -0.00000 -0.00000 2.70503 A1 1.55797 -0.00000 -0.00000 0.00000 0.00000 1.55797 A2 1.87555 0.00000 0.00000 -0.00001 -0.00000 1.87555 A3 2.10130 0.00000 -0.00000 0.00000 0.00000 2.10130 A4 1.90668 -0.00000 -0.00000 -0.00000 -0.00000 1.90668 A5 2.27506 0.00000 0.00000 -0.00000 -0.00000 2.27506 A6 1.96256 -0.00000 0.00000 -0.00000 -0.00000 1.96255 A7 1.79290 0.00000 0.00000 0.00000 0.00000 1.79290 A8 1.79309 -0.00000 0.00000 -0.00001 -0.00001 1.79308 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91039 -0.00000 0.00000 -0.00001 -0.00000 1.91038 A14 1.92811 0.00000 -0.00000 0.00001 0.00000 1.92812 A15 1.94561 0.00000 0.00000 0.00001 0.00001 1.94561 A16 1.97979 -0.00000 0.00000 -0.00000 -0.00000 1.97978 A17 1.85173 -0.00000 0.00000 -0.00001 -0.00001 1.85172 A18 1.91838 -0.00000 -0.00000 0.00000 0.00000 1.91838 A19 1.89475 -0.00000 0.00000 0.00000 0.00000 1.89475 A20 1.86902 0.00000 -0.00000 0.00001 0.00001 1.86903 A21 1.95457 0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88913 -0.00000 -0.00000 0.00000 0.00000 1.88913 A23 1.87308 -0.00000 -0.00000 0.00000 0.00000 1.87308 A24 1.89731 -0.00000 0.00000 -0.00001 -0.00001 1.89731 A25 1.94226 0.00000 -0.00000 0.00001 0.00001 1.94227 A26 1.90634 -0.00000 0.00000 -0.00001 -0.00000 1.90634 A27 2.14554 0.00000 -0.00000 0.00001 0.00001 2.14555 A28 2.10998 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92876 0.00000 -0.00000 0.00001 0.00001 1.92876 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A33 1.89904 -0.00000 -0.00000 0.00000 -0.00000 1.89904 A34 1.89554 -0.00000 -0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A36 1.97867 0.00000 -0.00000 0.00000 0.00000 1.97867 A37 2.10638 -0.00000 -0.00000 0.00001 0.00000 2.10638 A38 2.19750 0.00000 0.00000 -0.00001 -0.00001 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A41 2.16134 0.00000 -0.00000 0.00000 0.00000 2.16135 A42 2.13341 -0.00000 -0.00000 0.00000 0.00000 2.13341 A43 2.05955 0.00000 -0.00000 0.00001 0.00001 2.05956 A44 2.09019 -0.00000 0.00000 -0.00001 -0.00001 2.09019 A45 1.99849 0.00000 -0.00000 0.00000 0.00000 1.99849 A46 2.07738 0.00000 -0.00000 0.00000 0.00000 2.07738 A47 2.20732 -0.00000 0.00000 -0.00001 -0.00001 2.20731 A48 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 A49 2.11150 0.00000 -0.00000 0.00001 0.00001 2.11150 A50 2.12533 -0.00000 0.00000 -0.00001 -0.00001 2.12532 A51 2.06723 0.00000 -0.00000 0.00000 0.00000 2.06723 A52 2.12071 -0.00000 -0.00000 -0.00000 -0.00000 2.12071 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 1.92915 0.00000 -0.00000 0.00000 0.00000 1.92916 A55 2.14361 -0.00000 0.00000 -0.00001 -0.00001 2.14360 A56 2.21041 0.00000 -0.00000 0.00000 0.00000 2.21041 A57 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10397 -0.00000 0.00000 -0.00001 -0.00001 2.10396 A59 2.25217 0.00000 -0.00000 0.00001 0.00001 2.25217 A60 2.06866 0.00000 -0.00000 0.00000 0.00000 2.06866 A61 2.08417 0.00000 -0.00000 0.00000 0.00000 2.08417 A62 2.13036 -0.00000 0.00000 -0.00000 -0.00000 2.13035 A63 2.12474 0.00000 -0.00000 0.00000 0.00000 2.12474 A64 2.08911 -0.00000 0.00000 -0.00000 -0.00000 2.08911 A65 2.06934 -0.00000 -0.00000 0.00000 0.00000 2.06934 A66 2.00293 -0.00000 -0.00000 0.00000 0.00000 2.00293 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12315 A68 2.15709 -0.00000 0.00000 0.00000 0.00000 2.15709 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10103 0.00000 -0.00000 0.00000 0.00000 2.10103 A71 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 A72 2.11161 0.00000 -0.00000 0.00000 0.00000 2.11161 A73 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A74 2.09641 -0.00000 -0.00000 -0.00000 -0.00000 2.09641 A75 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A76 2.09773 0.00000 -0.00000 0.00000 0.00000 2.09773 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A79 2.09861 0.00000 -0.00000 0.00000 0.00000 2.09861 A80 2.09230 0.00000 -0.00000 0.00000 0.00000 2.09231 A81 2.08921 0.00000 -0.00000 0.00000 0.00000 2.08921 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09762 0.00000 -0.00000 0.00000 -0.00000 2.09762 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00669 0.00000 0.00000 0.00007 0.00007 0.00676 D2 3.11223 0.00000 0.00000 0.00001 0.00001 3.11224 D3 -0.00331 -0.00000 -0.00001 -0.00005 -0.00005 -0.00337 D4 3.13685 -0.00000 -0.00000 0.00000 0.00000 3.13685 D5 -2.79946 -0.00000 0.00001 -0.00008 -0.00007 -2.79952 D6 -0.72192 -0.00000 0.00001 -0.00008 -0.00007 -0.72198 D7 1.40232 -0.00000 0.00001 -0.00007 -0.00006 1.40225 D8 3.12290 -0.00000 -0.00001 0.00000 -0.00001 3.12289 D9 -0.00223 -0.00000 -0.00001 -0.00004 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3.14128 D28 -0.00790 -0.00000 -0.00001 -0.00000 -0.00001 -0.00790 D29 3.13813 0.00000 0.00000 0.00001 0.00001 3.13814 D30 -0.92799 0.00000 0.00002 0.00002 0.00004 -0.92795 D31 1.24866 0.00000 0.00002 0.00002 0.00004 1.24870 D32 -2.98756 0.00000 0.00002 0.00002 0.00004 -2.98752 D33 -2.99565 0.00000 0.00002 0.00002 0.00003 -2.99562 D34 -0.81901 -0.00000 0.00002 0.00002 0.00004 -0.81897 D35 1.22796 -0.00000 0.00001 0.00002 0.00004 1.22800 D36 1.16630 0.00000 0.00002 0.00001 0.00003 1.16633 D37 -2.94024 -0.00000 0.00002 0.00002 0.00003 -2.94021 D38 -0.89328 -0.00000 0.00002 0.00002 0.00003 -0.89324 D39 1.14723 -0.00000 -0.00000 0.00001 0.00000 1.14724 D40 -0.93923 -0.00000 -0.00000 0.00001 0.00001 -0.93922 D41 -3.03942 -0.00000 -0.00000 0.00002 0.00001 -3.03941 D42 -3.08904 -0.00000 -0.00000 0.00001 0.00001 -3.08903 D43 1.10769 0.00000 -0.00000 0.00002 0.00001 1.10770 D44 -0.99250 0.00000 -0.00000 0.00002 0.00002 -0.99249 D45 -0.97842 -0.00000 -0.00000 0.00001 0.00001 -0.97842 D46 -3.06488 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-3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D83 3.13294 -0.00000 -0.00000 0.00000 0.00000 3.13294 D84 -0.00730 0.00000 -0.00000 0.00000 0.00000 -0.00729 D85 -0.00038 0.00000 0.00001 0.00002 0.00003 -0.00035 D86 -3.14039 -0.00000 0.00001 -0.00004 -0.00003 -3.14042 D87 3.13999 0.00000 0.00000 0.00004 0.00004 3.14003 D88 -0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00004 D89 -3.09356 -0.00000 0.00000 -0.00018 -0.00018 -3.09373 D90 0.04856 -0.00000 0.00000 -0.00018 -0.00018 0.04838 D91 0.04931 -0.00000 0.00001 -0.00020 -0.00019 0.04912 D92 -3.09176 -0.00000 0.00001 -0.00020 -0.00019 -3.09195 D93 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D100 3.13819 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D118 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D119 3.13972 -0.00000 -0.00000 0.00001 0.00001 3.13973 D120 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D121 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D124 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000967 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-6.564439D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764392 -1.779479 2.571804 2 9 0 -3.577814 -1.140169 1.742706 3 9 0 -7.049397 -1.128037 -1.421125 4 8 0 -0.882517 0.274752 -1.279541 5 7 0 -2.122599 2.064604 0.712699 6 7 0 1.551615 -1.020564 0.240182 7 7 0 -1.799648 2.771082 -0.407088 8 7 0 -3.447823 3.818594 0.735191 9 7 0 8.668357 0.996717 -1.656935 10 6 0 -1.573774 -0.217354 -0.145976 11 6 0 -0.893149 -1.575371 0.259523 12 6 0 -1.443525 0.809650 1.014965 13 6 0 -3.058540 -0.466852 -0.481555 14 6 0 -0.817709 -2.546399 -0.933247 15 6 0 0.479930 -1.401382 0.869946 16 6 0 -3.987582 -0.911342 0.464649 17 6 0 -3.547680 -0.258901 -1.777348 18 6 0 2.666122 -0.992178 1.062173 19 6 0 -5.327024 -1.141132 0.183701 20 6 0 -4.884576 -0.475372 -2.111669 21 6 0 -3.105430 2.705734 1.374075 22 6 0 2.426391 -1.373063 2.361355 23 6 0 -5.751941 -0.913084 -1.119504 24 6 0 3.961224 -0.571643 0.497042 25 6 0 -2.625645 3.807892 -0.346930 26 6 0 5.140520 -0.576011 1.265058 27 6 0 4.033284 -0.152194 -0.843764 28 6 0 6.350562 -0.174312 0.717574 29 6 0 5.238581 0.251478 -1.402745 30 6 0 6.408766 0.243756 -0.624353 31 6 0 7.654729 0.658823 -1.193844 32 1 0 -1.532606 -2.017237 1.027983 33 1 0 -0.385128 1.023950 1.175828 34 1 0 -1.874879 0.421385 1.936475 35 1 0 -0.168829 -2.144774 -1.712537 36 1 0 -1.810779 -2.717771 -1.355456 37 1 0 -0.414503 -3.508063 -0.604925 38 1 0 -1.073062 1.232059 -1.346867 39 1 0 -2.850956 0.074816 -2.536448 40 1 0 -6.007268 -1.483890 0.953553 41 1 0 -5.250444 -0.310882 -3.118520 42 1 0 -3.527245 2.336573 2.298049 43 1 0 3.115916 -1.435748 3.190016 44 1 0 -2.627089 4.576904 -1.106934 45 1 0 5.119652 -0.898371 2.300167 46 1 0 3.128892 -0.146491 -1.439736 47 1 0 7.251691 -0.183235 1.320663 48 1 0 5.280132 0.573346 -2.437550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466641 0.000000 3 F 8.799043 4.697005 0.000000 4 O 4.665301 4.289593 6.326000 0.000000 5 N 5.154412 3.667306 6.246559 2.951337 0.000000 6 N 2.575293 5.346300 8.760644 3.148396 4.820931 7 N 6.012961 4.804307 6.617496 2.798922 1.362839 8 N 7.242535 5.061750 6.487695 4.816508 2.198455 9 N 9.384144 12.887690 15.862470 9.585554 11.099562 10 C 3.910701 2.904287 5.695418 1.415971 2.499173 11 C 2.852323 3.097848 6.397193 2.406613 3.868635 12 C 3.741956 2.981039 6.412095 2.421901 1.458566 13 C 5.065649 2.381247 4.152938 2.433482 2.951356 14 C 3.921300 4.093457 6.409657 2.843064 5.066875 15 C 1.766408 4.158754 7.874927 3.047290 4.337158 16 C 5.270201 1.361506 3.602473 3.753724 3.520788 17 C 6.310408 3.628818 3.625508 2.763276 3.691865 18 C 2.552529 6.282656 10.028785 4.436392 5.691915 19 C 6.573878 2.343124 2.354189 4.888706 4.563433 20 C 7.452949 4.123807 2.364164 4.155911 4.696493 21 C 6.043775 3.892301 6.169750 4.229976 1.347005 22 C 1.723863 6.040485 10.205771 5.188477 5.935397 23 C 7.539165 3.601478 1.349285 5.014765 5.039417 24 C 3.997903 7.662375 11.190295 5.228236 6.633943 25 C 7.157519 5.454953 6.714676 4.048621 2.101172 26 C 4.722967 8.749616 12.494574 6.593615 7.747958 27 C 4.999981 8.099058 11.140531 4.953513 6.725450 28 C 6.100822 10.027783 13.603033 7.517150 8.763973 29 C 6.319825 9.463581 12.365185 6.122382 7.870801 30 C 6.794693 10.356158 13.551340 7.320727 8.825383 31 C 8.222053 11.748605 14.814042 8.546310 10.060183 32 H 2.777789 2.337297 6.101130 3.316700 4.136293 33 H 3.336069 3.898462 7.469116 2.614867 2.077560 34 H 3.494738 2.318617 6.360017 3.368834 2.063774 35 H 4.399991 4.956724 6.961385 2.559481 5.236206 36 H 4.789078 3.899981 5.474914 3.134108 5.219732 37 H 3.803867 4.596176 7.095951 3.870896 5.975646 38 H 5.272720 4.631059 6.425896 0.978405 2.456923 39 H 6.527127 4.507290 4.507516 2.344044 3.879010 40 H 6.968608 2.577432 2.617586 5.860257 5.266923 41 H 8.409211 5.207392 2.604827 4.775312 5.486765 42 H 5.952728 3.521178 6.183957 4.903553 2.135493 43 H 2.455606 6.854786 11.166507 6.236202 6.769905 44 H 8.089429 6.458270 7.225086 4.645625 3.142805 45 H 4.451789 8.718667 12.727392 7.086364 7.984327 46 H 4.934568 7.489676 10.225524 4.036646 6.090983 47 H 6.796940 10.879891 14.592161 8.551967 9.659178 48 H 7.142921 9.943535 12.487798 6.277609 8.182197 6 7 8 9 10 6 N 0.000000 7 N 5.101617 0.000000 8 N 6.975447 2.262424 0.000000 9 N 7.636524 10.690633 12.668349 0.000000 10 C 3.249972 3.008313 4.536231 10.423926 0.000000 11 C 2.507001 4.489740 5.987277 10.085179 1.572225 12 C 3.594556 2.448728 3.626186 10.460603 1.555470 13 C 4.699045 3.474848 4.471807 11.876180 1.542527 14 C 3.052672 5.432923 7.086206 10.151987 2.572135 15 C 1.300051 4.923083 6.534030 8.898671 2.579093 16 C 5.544818 4.371181 4.768315 12.973612 2.584753 17 C 5.536548 3.756864 4.790490 12.280987 2.561134 18 C 1.385135 6.021956 7.786576 6.883029 4.476237 19 C 6.879927 5.300644 5.332393 14.276870 3.879295 20 C 6.874081 4.791851 5.348553 13.640228 3.859006 21 C 6.071167 2.209497 1.328105 12.277208 3.633314 22 C 2.321393 6.534342 8.006504 7.792602 4.860422 23 C 7.429820 5.449884 5.580111 14.556139 4.346134 24 C 2.464492 6.721525 8.615385 5.408926 5.583475 25 C 6.411566 1.326976 1.359073 11.712100 4.165264 26 C 3.758755 7.884481 9.661933 4.843258 6.870328 27 C 2.843886 6.539062 8.615522 4.844083 5.650687 28 C 4.896319 8.738772 10.580735 3.518775 7.971366 29 C 4.232141 7.541645 9.630613 3.518999 6.943159 30 C 5.092921 8.591429 10.572615 2.595945 8.010145 31 C 6.490360 9.719356 11.703504 1.164503 9.329040 32 H 3.335626 5.005870 6.149041 10.970522 2.149291 33 H 2.967565 2.749356 4.169448 9.486352 2.168151 34 H 4.086256 3.319491 3.931700 11.153629 2.198921 35 H 2.834941 5.341293 7.232215 9.379122 2.853582 36 H 4.090509 5.570191 7.055124 11.122077 2.787669 37 H 3.281383 6.433150 8.042191 10.193042 3.518993 38 H 3.805517 1.944146 4.082232 9.749193 1.947730 39 H 5.319037 3.592948 5.007569 11.589565 2.725970 40 H 7.606595 6.136790 5.891925 15.110991 4.740142 41 H 7.619221 5.362682 5.929005 14.056283 4.728918 42 H 6.426507 3.239005 2.155277 12.890687 4.038793 43 H 3.364660 7.402658 8.758821 7.761407 5.882731 44 H 7.113925 2.106048 2.154545 11.862013 5.001782 45 H 4.121815 8.286786 9.904571 5.642989 7.158865 46 H 2.464535 5.819717 7.981566 5.660369 4.877900 47 H 5.861692 9.676769 11.438401 3.502188 8.946565 48 H 4.859284 7.686098 9.837434 3.502667 7.269976 11 12 13 14 15 11 C 0.000000 12 C 2.561628 0.000000 13 C 2.543016 2.545055 0.000000 14 C 1.539898 3.930680 3.090285 0.000000 15 C 1.512691 2.934173 3.901367 2.499287 0.000000 16 C 3.171518 3.120398 1.398568 3.830877 4.512545 17 C 3.595619 3.655993 1.400564 3.660313 4.953289 18 C 3.694965 4.487540 5.952379 4.305157 2.232450 19 C 4.455733 4.424716 2.458300 4.853480 5.853151 20 C 4.771167 4.823687 2.447805 4.713516 6.206887 21 C 4.946138 2.546767 3.675713 6.175946 5.475158 22 C 3.934206 4.642549 6.244023 4.770253 2.452308 23 C 5.093938 5.107468 2.803661 5.200871 6.559921 24 C 4.962743 5.602457 7.088421 5.365034 3.598184 25 C 5.687605 3.498803 4.298716 6.632452 6.185622 26 C 6.197982 6.732924 8.383744 6.649471 4.749574 27 C 5.245228 5.863059 7.108036 5.410394 4.138067 28 C 7.392166 7.861579 9.489715 7.728914 5.999436 29 C 6.610493 7.127932 8.378950 6.687839 5.526466 30 C 7.576834 8.041522 9.495011 7.752569 6.331706 31 C 8.953776 9.363750 10.795769 9.062205 7.744767 32 H 1.093015 2.828321 2.647806 2.153489 2.110581 33 H 2.802529 1.091790 3.480882 4.169258 2.593091 34 H 2.786216 1.089035 2.834940 4.261532 3.163082 35 H 2.176667 4.218144 3.561062 1.090706 2.764550 36 H 2.180660 4.265732 2.717948 1.092619 3.454365 37 H 2.170638 4.724995 4.031763 1.093237 2.722748 38 H 3.239525 2.427740 2.752669 3.809598 3.776381 39 H 3.791250 3.890164 2.135200 3.684441 4.987732 40 H 5.161809 5.108018 3.433497 5.623208 6.488262 41 H 5.656512 5.730089 3.432544 5.424214 7.066416 42 H 5.137836 2.884386 3.975560 6.451842 5.662970 43 H 4.967885 5.528215 7.248662 5.805881 3.511742 44 H 6.536379 4.482798 5.100659 7.351562 7.021504 45 H 6.385635 6.902490 8.649104 6.958680 4.881144 46 H 4.594126 5.277003 6.269374 4.646692 3.731807 47 H 8.330815 8.757058 10.470400 8.705164 6.895199 48 H 7.071109 7.561962 8.627941 7.012802 6.154755 16 17 18 19 20 16 C 0.000000 17 C 2.376077 0.000000 18 C 6.680968 6.871092 0.000000 19 C 1.387746 2.791076 8.042653 0.000000 20 C 2.762623 1.394962 8.206911 2.430581 0.000000 21 C 3.832556 4.349266 6.861680 4.599004 5.043333 22 C 6.704456 7.352534 1.374925 8.056762 8.617658 23 C 2.371184 2.391544 8.696537 1.389570 1.388635 24 C 7.956126 7.852025 1.474283 9.310963 9.222950 25 C 4.978424 4.408521 7.282104 5.663202 5.153972 26 C 9.169261 9.210951 2.517341 10.538414 10.578987 27 C 8.162263 7.638979 2.491445 9.468318 9.013338 28 C 10.367468 10.208183 3.789823 11.729696 11.589805 29 C 9.484798 8.809041 3.773599 10.774422 10.173947 30 C 10.516854 10.035581 4.287107 11.844814 11.413537 31 C 11.864207 11.255073 5.718533 13.178140 12.623905 32 H 2.750864 3.875842 4.322178 3.984718 4.844633 33 H 4.150759 4.513169 3.658936 5.485820 5.770670 34 H 2.899300 4.129592 4.835624 4.175042 5.123467 35 H 4.565563 3.870058 4.130912 5.586590 5.018413 36 H 3.363694 3.039878 5.372638 4.149551 3.879231 37 H 4.544650 4.663521 4.312671 5.509733 5.607945 38 H 4.046009 2.920961 4.973148 5.105964 4.245925 39 H 3.357232 1.083063 6.672832 3.874100 2.149128 40 H 2.155452 3.874015 8.687996 1.083000 3.416597 41 H 3.846359 2.168144 8.978551 3.405855 1.083820 42 H 3.757954 4.831745 7.139031 4.450179 5.403239 43 H 7.626421 8.394236 2.219637 8.967048 9.645624 44 H 5.868702 4.968094 7.983595 6.453783 5.624165 45 H 9.290371 9.599880 2.749771 10.661678 10.942020 46 H 7.406476 6.686048 2.681211 8.667605 8.048312 47 H 11.295315 11.235205 4.663545 12.666267 12.615673 48 H 9.824336 8.891500 4.640256 11.059934 10.223858 21 22 23 24 25 21 C 0.000000 22 C 6.943512 0.000000 23 C 5.130088 8.900174 0.000000 24 C 7.838876 2.544336 9.852684 0.000000 25 C 2.099240 7.726589 5.714737 7.954838 0.000000 26 C 8.875666 3.033753 11.155513 1.407341 9.062584 27 C 8.002988 3.787534 9.818637 1.406731 7.763406 28 C 9.906636 4.420196 12.263410 2.432169 9.877419 29 C 9.129985 4.971518 11.055678 2.432768 8.695336 30 C 10.028708 5.233341 12.225640 2.812982 9.715998 31 C 11.250115 6.641048 13.498712 4.244423 10.785175 32 H 4.989991 4.226878 4.861445 5.705594 6.084180 33 H 3.204332 3.880179 6.150068 4.679470 3.884462 34 H 2.654958 4.679903 5.113847 6.092468 4.152833 35 H 6.455868 4.891554 5.748034 4.941085 6.582937 36 H 6.208129 5.794526 4.341121 6.430679 6.653225 37 H 7.054701 4.629009 5.957093 5.383667 7.647150 38 H 3.702130 5.725709 5.152208 5.656622 3.169432 39 H 4.720029 7.344060 3.376299 7.485036 4.333660 40 H 5.113751 8.551071 2.165313 10.020550 6.413236 41 H 5.821037 9.491631 2.147140 9.899248 5.615655 42 H 1.080710 7.015069 5.214328 8.232770 3.158097 43 H 7.691207 1.079839 9.873401 2.951835 8.542323 44 H 3.144120 8.542178 6.317027 8.513879 1.081197 45 H 9.027690 2.735458 11.396750 2.167941 9.441698 46 H 7.410769 4.055401 8.919609 2.150498 7.067253 47 H 10.752626 5.077622 13.250719 3.414145 10.782937 48 H 9.454799 5.912853 11.209521 3.415019 8.793991 26 27 28 29 30 26 C 0.000000 27 C 2.419240 0.000000 28 C 1.387553 2.794287 0.000000 29 C 2.794910 1.388579 2.431779 0.000000 30 C 2.418747 2.418229 1.406746 1.405449 0.000000 31 C 3.727232 3.727622 2.459366 2.459134 1.431442 32 H 6.831101 6.161246 8.101670 7.543506 8.420670 33 H 5.753315 4.998443 6.856774 6.234730 7.071517 34 H 7.117685 6.554778 8.336574 7.860062 8.672265 35 H 6.286198 4.731057 7.231225 5.922675 7.081948 36 H 7.731416 6.402897 8.796256 7.649324 8.767330 37 H 6.553781 5.576890 7.656957 6.835789 7.786752 38 H 6.978530 5.314513 7.832623 6.387605 7.581327 39 H 8.873483 7.092917 9.763127 8.170502 9.456590 40 H 11.189034 10.286713 12.429266 11.620360 12.634574 41 H 11.280877 9.559671 12.219559 10.643298 11.935899 42 H 9.202194 8.557251 10.313753 9.740800 10.566202 43 H 2.922950 4.331334 4.262292 5.333469 5.311592 44 H 9.618453 8.172772 10.319937 8.981402 10.032734 45 H 1.084344 3.408999 2.131667 3.879156 3.393978 46 H 3.398094 1.083116 3.877359 2.147216 3.402163 47 H 2.148117 3.878640 1.084357 3.414460 2.162390 48 H 3.879410 2.149696 3.414619 1.084504 2.161049 31 32 33 34 35 31 C 0.000000 32 H 9.823692 0.000000 33 H 8.389754 3.253825 0.000000 34 H 10.033380 2.624764 1.777928 0.000000 35 H 8.326900 3.063756 4.293046 4.776093 0.000000 36 H 10.051037 2.499782 4.737125 4.549199 1.775340 37 H 9.100674 2.477722 4.869403 4.902242 1.773616 38 H 8.747934 4.050805 2.623081 3.475693 3.514876 39 H 10.607218 4.338191 4.556550 4.591282 3.577598 40 H 13.994739 4.506951 6.160124 4.655410 6.452300 41 H 13.083891 5.824729 6.625293 6.122388 5.582362 42 H 11.834048 4.954524 3.585423 2.555189 6.888122 43 H 6.648781 5.159580 4.729099 5.470680 5.943677 44 H 11.003395 7.017012 4.781305 5.205430 7.182670 45 H 4.589072 6.864608 5.938186 7.127236 6.754506 46 H 4.603498 5.596328 4.534252 6.062921 3.865556 47 H 2.682209 8.978479 7.732999 9.167283 8.253003 48 H 2.681944 8.070590 6.734591 8.387453 6.132291 36 37 38 39 40 36 H 0.000000 37 H 1.771283 0.000000 38 H 4.018141 4.842823 0.000000 39 H 3.205503 4.743849 2.432123 0.000000 40 H 4.946161 6.148590 6.083971 4.957013 0.000000 41 H 4.553329 6.318739 4.792697 2.499023 4.304708 42 H 6.468442 7.230227 4.530825 5.380081 4.749118 43 H 6.824751 5.582107 6.726667 8.407006 9.393433 44 H 7.344413 8.397276 3.696019 4.728893 7.239091 45 H 8.043921 6.773250 7.495952 9.373928 11.223393 46 H 5.569465 4.955070 4.423284 6.083612 9.538653 47 H 9.783345 8.575132 8.855523 10.816994 13.327658 48 H 7.891983 7.241910 6.479704 8.146956 11.963996 41 42 43 44 45 41 H 0.000000 42 H 6.270379 0.000000 43 H 10.538450 7.691397 0.000000 44 H 5.900756 4.174119 9.359374 0.000000 45 H 11.715213 9.232209 2.257336 10.079631 0.000000 46 H 8.547434 8.027503 4.805930 7.453358 4.302944 47 H 13.267480 11.112613 4.708281 11.231316 2.452843 48 H 10.589552 10.154051 6.355297 8.962319 4.963635 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478231 4.310873 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690275 0.0620680 0.0589342 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1897889193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= -0.000003 -0.000010 0.000007 Rot= 1.000000 -0.000003 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2091. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2471 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3410 491. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000241 -0.000000484 -0.000000537 2 9 0.000000948 -0.000002866 -0.000000828 3 9 -0.000001201 0.000000685 -0.000000689 4 8 -0.000000399 0.000002257 0.000001198 5 7 0.000001037 -0.000000024 0.000005762 6 7 -0.000001338 0.000002711 -0.000000474 7 7 -0.000003255 -0.000000113 0.000004279 8 7 -0.000000182 -0.000000918 0.000005791 9 7 -0.000001210 0.000003306 0.000000175 10 6 -0.000001063 -0.000001149 -0.000000418 11 6 0.000000615 0.000000031 -0.000001813 12 6 -0.000000019 -0.000002620 0.000000885 13 6 0.000000284 0.000000079 0.000001763 14 6 -0.000000211 0.000002141 -0.000002161 15 6 0.000001799 -0.000004518 -0.000004887 16 6 0.000002099 -0.000000550 -0.000001065 17 6 -0.000000172 0.000001926 0.000000274 18 6 0.000002228 -0.000000837 -0.000001355 19 6 -0.000002286 -0.000001169 -0.000002578 20 6 -0.000000314 0.000002269 -0.000000204 21 6 -0.000000612 -0.000004967 0.000003036 22 6 0.000000004 -0.000004944 -0.000003203 23 6 0.000001560 0.000000390 0.000002274 24 6 -0.000000873 -0.000000005 -0.000001827 25 6 0.000001205 0.000001015 0.000003680 26 6 -0.000000125 -0.000000838 -0.000002003 27 6 -0.000000099 0.000001252 0.000001253 28 6 0.000000100 0.000000485 -0.000002668 29 6 0.000000001 0.000002666 -0.000000510 30 6 -0.000000331 0.000001448 0.000000296 31 6 0.000001212 0.000003112 -0.000000650 32 1 0.000000104 -0.000001849 -0.000001909 33 1 0.000000233 -0.000001656 0.000001313 34 1 0.000000095 -0.000003186 0.000001544 35 1 0.000000009 0.000002075 -0.000002855 36 1 -0.000000123 0.000001467 -0.000003551 37 1 0.000000649 0.000000519 -0.000004629 38 1 0.000000399 0.000001670 0.000001947 39 1 -0.000000796 0.000002824 0.000000366 40 1 0.000000831 -0.000002135 -0.000000639 41 1 -0.000000214 0.000003393 0.000000717 42 1 0.000000065 -0.000003705 0.000004105 43 1 0.000000712 -0.000003823 -0.000002262 44 1 -0.000001170 0.000001524 0.000006802 45 1 0.000000352 -0.000002533 -0.000001659 46 1 -0.000000557 0.000002419 -0.000001009 47 1 0.000000204 -0.000000732 -0.000001299 48 1 -0.000000436 0.000003958 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006802 RMS 0.000002082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001771 RMS 0.000000516 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= -2.40D-10 DEPred=-6.56D-10 R= 3.66D-01 Trust test= 3.66D-01 RLast= 4.80D-04 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00052 0.00241 0.00285 0.00403 0.00520 Eigenvalues --- 0.00724 0.00959 0.01381 0.01415 0.01468 Eigenvalues --- 0.01659 0.01740 0.01851 0.02002 0.02017 Eigenvalues --- 0.02081 0.02086 0.02110 0.02116 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02189 Eigenvalues --- 0.02197 0.02227 0.02233 0.02244 0.02400 Eigenvalues --- 0.02443 0.02482 0.02900 0.03647 0.03787 Eigenvalues --- 0.04765 0.04884 0.05279 0.05500 0.05510 Eigenvalues --- 0.05619 0.05670 0.05804 0.06096 0.06926 Eigenvalues --- 0.07934 0.08175 0.08265 0.09404 0.12537 Eigenvalues --- 0.14810 0.15318 0.15632 0.15997 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16027 0.16055 0.16126 0.16191 0.17210 Eigenvalues --- 0.17842 0.18932 0.19667 0.20538 0.21965 Eigenvalues --- 0.22328 0.22675 0.22817 0.23650 0.23962 Eigenvalues --- 0.24101 0.24327 0.24810 0.24972 0.25003 Eigenvalues --- 0.25076 0.25472 0.25620 0.25734 0.26031 Eigenvalues --- 0.26834 0.27336 0.28454 0.28766 0.30316 Eigenvalues --- 0.31138 0.31723 0.33272 0.34165 0.34438 Eigenvalues --- 0.34537 0.34653 0.34674 0.34819 0.35104 Eigenvalues --- 0.35353 0.35437 0.35454 0.35526 0.35541 Eigenvalues --- 0.35634 0.35654 0.35777 0.35902 0.36094 Eigenvalues --- 0.36465 0.40627 0.41062 0.41130 0.41296 Eigenvalues --- 0.41941 0.42508 0.43958 0.44571 0.45245 Eigenvalues --- 0.45677 0.46152 0.46407 0.46981 0.47101 Eigenvalues --- 0.47531 0.48013 0.48429 0.49939 0.50398 Eigenvalues --- 0.51215 0.52878 0.53680 0.54650 0.59843 Eigenvalues --- 0.62936 0.63375 1.25517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.98651758D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67664 0.32336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 0.00001 0.00001 3.33803 R2 3.25763 -0.00000 0.00000 -0.00000 -0.00000 3.25763 R3 2.57287 0.00000 -0.00000 0.00000 0.00000 2.57287 R4 2.54978 0.00000 0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 -0.00000 0.00000 2.67580 R6 1.84892 -0.00000 0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 0.00000 0.00000 -0.00000 0.00000 2.57539 R8 2.75629 0.00000 0.00000 -0.00000 0.00000 2.75629 R9 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 -0.00000 -0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 -0.00000 -0.00000 -0.00000 2.50762 R13 2.50975 0.00000 0.00000 0.00000 0.00000 2.50976 R14 2.56828 0.00000 -0.00000 0.00000 0.00000 2.56828 R15 2.20059 -0.00000 -0.00000 0.00000 -0.00000 2.20059 R16 2.97107 -0.00000 -0.00000 -0.00000 -0.00000 2.97107 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R22 2.06318 0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R24 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06114 0.00000 -0.00000 0.00000 0.00000 2.06114 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 -0.00000 -0.00000 0.00000 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0.00000 0.00000 1.92916 A55 2.14360 0.00000 0.00000 -0.00000 0.00000 2.14360 A56 2.21041 0.00000 -0.00000 0.00000 -0.00000 2.21041 A57 1.92705 0.00000 -0.00000 0.00000 0.00000 1.92705 A58 2.10396 -0.00000 0.00000 -0.00000 -0.00000 2.10396 A59 2.25217 -0.00000 -0.00000 0.00000 -0.00000 2.25217 A60 2.06866 0.00000 -0.00000 0.00000 0.00000 2.06866 A61 2.08417 -0.00000 -0.00000 -0.00000 -0.00000 2.08417 A62 2.13035 0.00000 0.00000 -0.00000 0.00000 2.13035 A63 2.12474 0.00000 -0.00000 -0.00000 -0.00000 2.12474 A64 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A65 2.06934 -0.00000 -0.00000 -0.00000 -0.00000 2.06934 A66 2.00293 -0.00000 -0.00000 -0.00000 -0.00000 2.00293 A67 2.12315 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15709 0.00000 -0.00000 -0.00000 -0.00000 2.15709 A69 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A70 2.10103 -0.00000 -0.00000 -0.00000 -0.00000 2.10103 A71 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 A72 2.11161 0.00000 -0.00000 0.00000 0.00000 2.11161 A73 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A74 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A75 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A76 2.09773 -0.00000 -0.00000 -0.00000 -0.00000 2.09772 A77 2.09279 -0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09227 0.00000 0.00000 -0.00000 0.00000 2.09227 A79 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A80 2.09231 -0.00000 -0.00000 0.00000 -0.00000 2.09231 A81 2.08921 -0.00000 -0.00000 -0.00000 -0.00000 2.08921 A82 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A83 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14131 D1 0.00676 -0.00000 -0.00002 -0.00001 -0.00004 0.00673 D2 3.11224 -0.00000 -0.00000 0.00000 -0.00000 3.11223 D3 -0.00337 0.00000 0.00002 0.00001 0.00003 -0.00334 D4 3.13685 0.00000 -0.00000 0.00000 0.00000 3.13686 D5 -2.79952 0.00000 0.00002 0.00003 0.00005 -2.79947 D6 -0.72198 0.00000 0.00002 0.00003 0.00005 -0.72193 D7 1.40225 0.00000 0.00002 0.00003 0.00005 1.40230 D8 3.12289 0.00000 0.00000 -0.00003 -0.00002 3.12287 D9 -0.00228 0.00000 0.00001 0.00000 0.00002 -0.00226 D10 -0.98739 0.00000 0.00000 -0.00003 -0.00002 -0.98741 D11 1.10386 0.00000 0.00000 -0.00003 -0.00003 1.10383 D12 -3.12385 0.00000 0.00001 -0.00003 -0.00003 -3.12387 D13 2.13385 -0.00000 -0.00001 -0.00006 -0.00007 2.13378 D14 -2.05809 -0.00000 -0.00001 -0.00007 -0.00008 -2.05816 D15 -0.00261 -0.00000 -0.00001 -0.00007 -0.00008 -0.00268 D16 -0.00250 -0.00000 -0.00001 -0.00001 -0.00002 -0.00252 D17 -3.13809 -0.00000 -0.00001 0.00000 -0.00000 -3.13809 D18 -3.12550 -0.00000 -0.00000 0.00003 0.00003 -3.12547 D19 0.02210 0.00000 0.00001 0.00003 0.00004 0.02214 D20 -0.00817 0.00000 0.00002 0.00001 0.00004 -0.00813 D21 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11141 D22 0.00559 -0.00000 -0.00001 -0.00000 -0.00001 0.00558 D23 -3.13488 -0.00000 -0.00001 -0.00000 -0.00001 -3.13489 D24 0.00643 -0.00000 -0.00001 0.00000 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0.00000 0.00000 0.00298 D79 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D80 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D81 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D83 3.13294 -0.00000 -0.00000 -0.00000 -0.00000 3.13294 D84 -0.00729 -0.00000 -0.00000 0.00000 -0.00000 -0.00729 D85 -0.00035 -0.00000 -0.00001 -0.00001 -0.00002 -0.00037 D86 -3.14042 0.00000 0.00001 0.00000 0.00001 -3.14041 D87 3.14003 -0.00000 -0.00001 -0.00001 -0.00002 3.14001 D88 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D89 -3.09373 0.00000 0.00006 -0.00002 0.00004 -3.09369 D90 0.04838 0.00000 0.00006 -0.00002 0.00004 0.04842 D91 0.04912 0.00000 0.00006 -0.00002 0.00004 0.04916 D92 -3.09195 0.00000 0.00006 -0.00002 0.00004 -3.09191 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 -0.00194 -0.00000 -0.00000 0.00000 0.00000 -0.00194 D100 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13929 -0.00000 0.00000 -0.00000 0.00000 -3.13929 D102 0.00581 0.00000 0.00001 -0.00000 0.00001 0.00581 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 -3.13630 0.00000 0.00001 -0.00000 0.00001 -3.13629 D105 3.13977 0.00000 -0.00000 0.00000 -0.00000 3.13977 D106 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D107 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D108 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D109 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D110 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D111 3.13708 -0.00000 -0.00001 0.00000 -0.00001 3.13708 D112 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00280 D113 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D114 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D115 3.14015 0.00000 -0.00000 0.00000 -0.00000 3.14015 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D119 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D120 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D121 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D124 -0.00052 0.00000 -0.00000 0.00000 0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.091207D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764392 -1.779492 2.571811 2 9 0 -3.577805 -1.140163 1.742716 3 9 0 -7.049401 -1.128013 -1.421103 4 8 0 -0.882507 0.274727 -1.279539 5 7 0 -2.122568 2.064601 0.712684 6 7 0 1.551606 -1.020557 0.240190 7 7 0 -1.799576 2.771076 -0.407094 8 7 0 -3.447815 3.818575 0.735102 9 7 0 8.668329 0.996783 -1.656934 10 6 0 -1.573769 -0.217368 -0.145972 11 6 0 -0.893155 -1.575385 0.259537 12 6 0 -1.443512 0.809641 1.014963 13 6 0 -3.058535 -0.466854 -0.481547 14 6 0 -0.817734 -2.546425 -0.933223 15 6 0 0.479929 -1.401402 0.869948 16 6 0 -3.987576 -0.911335 0.464660 17 6 0 -3.547680 -0.258901 -1.777339 18 6 0 2.666118 -0.992188 1.062175 19 6 0 -5.327023 -1.141117 0.183718 20 6 0 -4.884578 -0.475362 -2.111654 21 6 0 -3.105446 2.705716 1.374002 22 6 0 2.426394 -1.373098 2.361351 23 6 0 -5.751943 -0.913068 -1.119484 24 6 0 3.961214 -0.571639 0.497045 25 6 0 -2.625582 3.807881 -0.346979 26 6 0 5.140524 -0.576064 1.265039 27 6 0 4.033258 -0.152119 -0.843738 28 6 0 6.350561 -0.174347 0.717556 29 6 0 5.238550 0.251570 -1.402718 30 6 0 6.408749 0.243792 -0.624347 31 6 0 7.654707 0.658876 -1.193838 32 1 0 -1.532611 -2.017238 1.028007 33 1 0 -0.385113 1.023930 1.175828 34 1 0 -1.874874 0.421385 1.936475 35 1 0 -0.168859 -2.144813 -1.712524 36 1 0 -1.810809 -2.717795 -1.355422 37 1 0 -0.414530 -3.508089 -0.604897 38 1 0 -1.073001 1.232045 -1.346849 39 1 0 -2.850956 0.074809 -2.536443 40 1 0 -6.007263 -1.483870 0.953576 41 1 0 -5.250448 -0.310871 -3.118503 42 1 0 -3.527302 2.336554 2.297957 43 1 0 3.115923 -1.435790 3.190009 44 1 0 -2.626997 4.576894 -1.106982 45 1 0 5.119670 -0.898484 2.300130 46 1 0 3.128856 -0.146373 -1.439697 47 1 0 7.251700 -0.183315 1.320631 48 1 0 5.280087 0.573492 -2.437507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466633 0.000000 3 F 8.799043 4.697007 0.000000 4 O 4.665297 4.289589 6.326002 0.000000 5 N 5.154410 3.667314 6.246560 2.951331 0.000000 6 N 2.575295 5.346282 8.760637 3.148371 4.820892 7 N 6.012943 4.804328 6.617535 2.798917 1.362840 8 N 7.242551 5.061746 6.487632 4.816476 2.198455 9 N 9.384146 12.887666 15.862453 9.585523 11.099494 10 C 3.910700 2.904282 5.695417 1.415972 2.499170 11 C 2.852321 3.097834 6.397191 2.406613 3.868630 12 C 3.741955 2.981034 6.412091 2.421901 1.458566 13 C 5.065648 2.381246 4.152939 2.433482 2.951353 14 C 3.921298 4.093435 6.409648 2.843067 5.066869 15 C 1.766412 4.158746 7.874926 3.047283 4.337153 16 C 5.270198 1.361507 3.602475 3.753722 3.520791 17 C 6.310409 3.628817 3.625509 2.763279 3.691858 18 C 2.552530 6.282643 10.028781 4.436377 5.691891 19 C 6.573876 2.343125 2.354190 4.888707 4.563438 20 C 7.452950 4.123806 2.364165 4.155914 4.696487 21 C 6.043797 3.892282 6.169673 4.229947 1.347004 22 C 1.723862 6.040478 10.205769 5.188472 5.935397 23 C 7.539163 3.601477 1.349286 5.014766 5.039416 24 C 3.997904 7.662357 11.190285 5.228214 6.633903 25 C 7.157514 5.454970 6.714683 4.048599 2.101174 26 C 4.722968 8.749608 12.494570 6.593605 7.747949 27 C 4.999981 8.099028 11.140514 4.953470 6.725362 28 C 6.100823 10.027771 13.603027 7.517136 8.763951 29 C 6.319825 9.463550 12.365166 6.122340 7.870710 30 C 6.794694 10.356137 13.551327 7.320700 8.825325 31 C 8.222056 11.748583 14.814028 8.546282 10.060119 32 H 2.777783 2.337281 6.101134 3.316702 4.136289 33 H 3.336062 3.898453 7.469112 2.614868 2.077558 34 H 3.494744 2.318609 6.360007 3.368835 2.063777 35 H 4.399994 4.956703 6.961369 2.559481 5.236199 36 H 4.789074 3.899955 5.474903 3.134118 5.219729 37 H 3.803864 4.596158 7.095947 3.870897 5.975641 38 H 5.272691 4.631071 6.425943 0.978405 2.456911 39 H 6.527131 4.507290 4.507516 2.344049 3.879001 40 H 6.968600 2.577429 2.617592 5.860255 5.266928 41 H 8.409211 5.207390 2.604827 4.775314 5.486757 42 H 5.952770 3.521137 6.183834 4.903524 2.135492 43 H 2.455605 6.854782 11.166507 6.236198 6.769909 44 H 8.089418 6.458294 7.225116 4.645607 3.142809 45 H 4.451789 8.718668 12.727393 7.086366 7.984351 46 H 4.934569 7.489638 10.225502 4.036584 6.090862 47 H 6.796940 10.879884 14.592157 8.551959 9.659173 48 H 7.142920 9.943496 12.487773 6.277556 8.182078 6 7 8 9 10 6 N 0.000000 7 N 5.101556 0.000000 8 N 6.975410 2.262422 0.000000 9 N 7.636523 10.690522 12.668278 0.000000 10 C 3.249954 3.008317 4.536207 10.423902 0.000000 11 C 2.507003 4.489735 5.987258 10.085182 1.572223 12 C 3.594528 2.448725 3.626188 10.460563 1.555469 13 C 4.699031 3.474868 4.471764 11.876157 1.542526 14 C 3.052695 5.432922 7.086174 10.152018 2.572132 15 C 1.300049 4.923063 6.534027 8.898669 2.579090 16 C 5.544804 4.371207 4.768284 12.973589 2.584749 17 C 5.536538 3.756886 4.790421 12.280965 2.561134 18 C 1.385137 6.021905 7.786565 6.883029 4.476227 19 C 6.879916 5.300678 5.332353 14.276851 3.879294 20 C 6.874072 4.791880 5.348476 13.640207 3.859005 21 C 6.071142 2.209495 1.328106 12.277166 3.633287 22 C 2.321393 6.534317 8.006528 7.792605 4.860421 23 C 7.429811 5.449919 5.580048 14.556119 4.346132 24 C 2.464491 6.721452 8.615356 5.408928 5.583459 25 C 6.411511 1.326975 1.359073 11.711988 4.165254 26 C 3.758753 7.884438 9.661949 4.843261 6.870324 27 C 2.843885 6.538936 8.615428 4.844083 5.650654 28 C 4.896318 8.738713 10.580733 3.518778 7.971358 29 C 4.232141 7.541512 9.630511 3.518998 6.943127 30 C 5.092921 8.591331 10.572560 2.595945 8.010125 31 C 6.490361 9.719251 11.703440 1.164503 9.329019 32 H 3.335629 5.005870 6.149025 10.970524 2.149291 33 H 2.967528 2.749339 4.169463 9.486311 2.168151 34 H 4.086238 3.319493 3.931710 11.153600 2.198921 35 H 2.834968 5.341287 7.232179 9.379158 2.853577 36 H 4.090529 5.570203 7.055084 11.122110 2.787668 37 H 3.281414 6.433148 8.042165 10.193085 3.518990 38 H 3.805453 1.944136 4.082204 9.749103 1.947735 39 H 5.319029 3.592963 5.007497 11.589543 2.725972 40 H 7.606581 6.136824 5.891895 15.110969 4.740137 41 H 7.619214 5.362710 5.928919 14.056262 4.728917 42 H 6.426500 3.239004 2.155278 12.890677 4.038762 43 H 3.364660 7.402635 8.758857 7.761409 5.882731 44 H 7.113863 2.106050 2.154545 11.861872 5.001777 45 H 4.121812 8.286779 9.904633 5.642994 7.158872 46 H 2.464537 5.819556 7.981426 5.660367 4.877853 47 H 5.861689 9.676728 11.438426 3.502194 8.946563 48 H 4.859283 7.685934 9.837290 3.502664 7.269933 11 12 13 14 15 11 C 0.000000 12 C 2.561623 0.000000 13 C 2.543014 2.545050 0.000000 14 C 1.539897 3.930675 3.090278 0.000000 15 C 1.512690 2.934172 3.901365 2.499287 0.000000 16 C 3.171510 3.120393 1.398567 3.830861 4.512541 17 C 3.595622 3.655988 1.400565 3.660315 4.953288 18 C 3.694966 4.487525 5.952371 4.305171 2.232450 19 C 4.455729 4.424712 2.458301 4.853466 5.853148 20 C 4.771169 4.823681 2.447805 4.713514 6.206886 21 C 4.946119 2.546769 3.675658 6.175913 5.475162 22 C 3.934203 4.642552 6.244021 4.770250 2.452307 23 C 5.093936 5.107461 2.803661 5.200862 6.559919 24 C 4.962743 5.602432 7.088406 5.365053 3.598181 25 C 5.687594 3.498803 4.298711 6.632436 6.185607 26 C 6.197981 6.732923 8.383738 6.649476 4.749571 27 C 5.245231 5.863000 7.108008 5.410438 4.138064 28 C 7.392166 7.861569 9.489705 7.728926 5.999434 29 C 6.610497 7.127874 8.378921 6.687883 5.526464 30 C 7.576837 8.041488 9.494992 7.752598 6.331705 31 C 8.953780 9.363714 10.795749 9.062237 7.744766 32 H 1.093016 2.828312 2.647809 2.153489 2.110581 33 H 2.802523 1.091790 3.480878 4.169256 2.593086 34 H 2.786213 1.089036 2.834934 4.261526 3.163088 35 H 2.176667 4.218142 3.561050 1.090707 2.764552 36 H 2.180661 4.265728 2.717943 1.092619 3.454366 37 H 2.170639 4.724991 4.031760 1.093238 2.722748 38 H 3.239519 2.427727 2.752699 3.809605 3.776350 39 H 3.791257 3.890162 2.135201 3.684451 4.987734 40 H 5.161798 5.108011 3.433496 5.623188 6.488255 41 H 5.656515 5.730083 3.432543 5.424215 7.066415 42 H 5.137816 2.884392 3.975485 6.451803 5.662987 43 H 4.967883 5.528221 7.248662 5.805877 3.511741 44 H 6.536369 4.482799 5.100665 7.351551 7.021486 45 H 6.385630 6.902514 8.649108 6.958667 4.881141 46 H 4.594132 5.276919 6.269336 4.646757 3.731806 47 H 8.330813 8.757061 10.470396 8.705166 6.895196 48 H 7.071113 7.561885 8.627903 7.012858 6.154753 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680959 6.871087 0.000000 19 C 1.387748 2.791077 8.042647 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832508 4.349192 6.861683 4.598946 5.043249 22 C 6.704452 7.352534 1.374925 8.056760 8.617657 23 C 2.371182 2.391544 8.696531 1.389568 1.388636 24 C 7.956111 7.852013 1.474282 9.310952 9.222939 25 C 4.978432 4.408504 7.282065 5.663215 5.153960 26 C 9.169254 9.210947 2.517339 10.538410 10.578982 27 C 8.162236 7.638955 2.491444 9.468296 9.013317 28 C 10.367458 10.208174 3.789821 11.729688 11.589797 29 C 9.484770 8.809016 3.773598 10.774400 10.173924 30 C 10.516835 10.035565 4.287107 11.844799 11.413522 31 C 11.864187 11.255055 5.718534 13.178124 12.623888 32 H 2.750861 3.875851 4.322178 3.984717 4.844640 33 H 4.150753 4.513166 3.658916 5.485816 5.770666 34 H 2.899291 4.129586 4.835618 4.175033 5.123457 35 H 4.565544 3.870051 4.130932 5.586572 5.018403 36 H 3.363675 3.039884 5.372651 4.149533 3.879233 37 H 4.544639 4.663526 4.312689 5.509724 5.607947 38 H 4.046034 2.921006 4.973090 5.106000 4.245972 39 H 3.357232 1.083063 6.672829 3.874101 2.149128 40 H 2.155451 3.874015 8.687985 1.082999 3.416598 41 H 3.846357 2.168143 8.978547 3.405854 1.083820 42 H 3.757873 4.831649 7.139057 4.450078 5.403122 43 H 7.626420 8.394237 2.219635 8.967048 9.645624 44 H 5.868722 4.968093 7.983545 6.453812 5.624173 45 H 9.290373 9.599884 2.749768 10.661681 10.942021 46 H 7.406440 6.686015 2.681212 8.667577 8.048285 47 H 11.295310 11.235200 4.663543 12.666263 12.615669 48 H 9.824299 8.891466 4.640255 11.059904 10.223829 21 22 23 24 25 21 C 0.000000 22 C 6.943547 0.000000 23 C 5.130011 8.900171 0.000000 24 C 7.838864 2.544336 9.852672 0.000000 25 C 2.099241 7.726582 5.714740 7.954776 0.000000 26 C 8.875696 3.033754 11.155508 1.407340 9.062559 27 C 8.002917 3.787532 9.818616 1.406730 7.763280 28 C 9.906652 4.420198 12.263402 2.432169 9.877374 29 C 9.129912 4.971517 11.055656 2.432768 8.695201 30 C 10.028677 5.233343 12.225625 2.812983 9.715904 31 C 11.250078 6.641050 13.498696 4.244425 10.785071 32 H 4.989971 4.226872 4.861448 5.705593 6.084175 33 H 3.204354 3.880179 6.150063 4.679439 3.884459 34 H 2.654968 4.679914 5.113835 6.092452 4.152840 35 H 6.455836 4.891558 5.748018 4.941111 6.582914 36 H 6.208085 5.794524 4.341110 6.430698 6.653214 37 H 7.054675 4.629003 5.957089 5.383693 7.647136 38 H 3.702103 5.725669 5.152252 5.656549 3.169413 39 H 4.719959 7.344062 3.376299 7.485026 4.333632 40 H 5.113700 8.551063 2.165314 10.020535 6.413255 41 H 5.820948 9.491630 2.147141 9.899238 5.615638 42 H 1.080711 7.015129 5.214208 8.232785 3.158099 43 H 7.691254 1.079839 9.873399 2.951834 8.542321 44 H 3.144122 8.542160 6.317050 8.513802 1.081197 45 H 9.027763 2.735459 11.396751 2.167940 9.441715 46 H 7.410657 4.055401 8.919582 2.150498 7.067087 47 H 10.752666 5.077623 13.250714 3.414145 10.782916 48 H 9.454689 5.912852 11.209492 3.415018 8.793815 26 27 28 29 30 26 C 0.000000 27 C 2.419237 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794909 1.388579 2.431776 0.000000 30 C 2.418747 2.418230 1.406745 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431442 32 H 6.831098 6.161249 8.101668 7.543510 8.420672 33 H 5.753313 4.998374 6.856763 6.234664 7.071478 34 H 7.117692 6.554732 8.336573 7.860016 8.672240 35 H 6.286208 4.731111 7.231243 5.922728 7.081984 36 H 7.731421 6.402940 8.796268 7.649368 8.767360 37 H 6.553782 5.576952 7.656969 6.835852 7.786792 38 H 6.978475 5.314406 7.832559 6.387498 7.581242 39 H 8.873481 7.092894 9.763120 8.170477 9.456575 40 H 11.189025 10.286688 12.429255 11.620335 12.634556 41 H 11.280872 9.559653 12.219551 10.643277 11.935885 42 H 9.202254 8.557208 10.313800 9.740756 10.566202 43 H 2.922952 4.331331 4.262293 5.333467 5.311592 44 H 9.618412 8.172628 10.319873 8.981243 10.032617 45 H 1.084345 3.408997 2.131668 3.879155 3.393978 46 H 3.398094 1.083117 3.877358 2.147215 3.402164 47 H 2.148117 3.878638 1.084357 3.414458 2.162389 48 H 3.879408 2.149696 3.414616 1.084504 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823696 0.000000 33 H 8.389714 3.253814 0.000000 34 H 10.033353 2.624755 1.777929 0.000000 35 H 8.326939 3.063757 4.293049 4.776091 0.000000 36 H 10.051071 2.499782 4.737124 4.549191 1.775339 37 H 9.100717 2.477725 4.869399 4.902238 1.773616 38 H 8.747847 4.050805 2.623051 3.475684 3.514877 39 H 10.607200 4.338203 4.556552 4.591279 3.577598 40 H 13.994720 4.506942 6.160115 4.655397 6.452278 41 H 13.083875 5.824737 6.625289 6.122377 5.582353 42 H 11.834043 4.954499 3.585458 2.555203 6.888087 43 H 6.648782 5.159573 4.729102 5.470695 5.943680 44 H 11.003265 7.017010 4.781298 5.205437 7.182650 45 H 4.589074 6.864600 5.938213 7.127267 6.754500 46 H 4.603499 5.596336 4.534155 6.062854 3.865634 47 H 2.682211 8.978475 7.733003 9.167294 8.253012 48 H 2.681945 8.070596 6.734506 8.387390 6.132357 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018168 4.842825 0.000000 39 H 3.205520 4.743859 2.432171 0.000000 40 H 4.946136 6.148574 6.084003 4.957014 0.000000 41 H 4.553335 6.318744 4.792746 2.499021 4.304710 42 H 6.468382 7.230198 4.530799 5.379996 4.749021 43 H 6.824747 5.582099 6.726626 8.407009 9.393426 44 H 7.344411 8.397264 3.696005 4.728878 7.239127 45 H 8.043910 6.773226 7.495918 9.373933 11.223391 46 H 5.569526 4.955161 4.423151 6.083579 9.538623 47 H 9.783349 8.575130 8.855470 10.816992 13.327650 48 H 7.892040 7.241990 6.479580 8.146922 11.963964 41 42 43 44 45 41 H 0.000000 42 H 6.270257 0.000000 43 H 10.538450 7.691474 0.000000 44 H 5.900759 4.174121 9.359360 0.000000 45 H 11.715213 9.232313 2.257339 10.079634 0.000000 46 H 8.547409 8.027417 4.805928 7.453173 4.302943 47 H 13.267475 11.112686 4.708282 11.231276 2.452843 48 H 10.589524 10.153970 6.355293 8.962114 4.963633 46 47 48 46 H 0.000000 47 H 4.961715 0.000000 48 H 2.478230 4.310872 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690283 0.0620684 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1931944079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= 0.000002 0.000004 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1350 325. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000812 -0.000003245 -0.000002314 2 9 0.000000542 -0.000002898 -0.000000625 3 9 -0.000000207 0.000000877 -0.000000271 4 8 -0.000000129 0.000001549 0.000000997 5 7 -0.000000089 -0.000000686 0.000003267 6 7 0.000000077 -0.000000100 -0.000001458 7 7 -0.000001106 0.000000375 0.000004337 8 7 -0.000000390 -0.000001804 0.000005913 9 7 -0.000000608 0.000003537 0.000000108 10 6 -0.000000539 -0.000000029 -0.000000176 11 6 0.000000645 -0.000000773 -0.000002131 12 6 0.000000008 -0.000001814 0.000001389 13 6 0.000000279 0.000000244 0.000000384 14 6 0.000000064 0.000001527 -0.000002802 15 6 0.000000212 -0.000001164 -0.000002034 16 6 0.000000541 -0.000001159 -0.000000777 17 6 -0.000000231 0.000001917 0.000000387 18 6 0.000000603 -0.000001051 -0.000001651 19 6 -0.000000369 -0.000001058 -0.000000928 20 6 -0.000000254 0.000002091 0.000000224 21 6 -0.000000345 -0.000002670 0.000004492 22 6 0.000000517 -0.000002818 -0.000002170 23 6 0.000000126 0.000000458 0.000000307 24 6 -0.000000061 -0.000000178 -0.000001465 25 6 0.000000058 0.000000139 0.000004963 26 6 0.000000270 -0.000000882 -0.000001558 27 6 -0.000000159 0.000001545 -0.000000233 28 6 0.000000165 0.000000125 -0.000001535 29 6 -0.000000255 0.000002685 -0.000000477 30 6 -0.000000200 0.000001727 -0.000000279 31 6 0.000000079 0.000002646 -0.000000486 32 1 0.000000361 -0.000001759 -0.000002279 33 1 0.000000064 -0.000001635 0.000001522 34 1 0.000000209 -0.000002856 0.000001092 35 1 0.000000010 0.000002176 -0.000002744 36 1 0.000000135 0.000001504 -0.000003285 37 1 0.000000493 0.000000654 -0.000004578 38 1 -0.000000511 0.000001609 0.000001937 39 1 -0.000000575 0.000002956 0.000000612 40 1 0.000000461 -0.000002179 -0.000000820 41 1 -0.000000404 0.000003390 0.000000624 42 1 0.000000053 -0.000003682 0.000003969 43 1 0.000000652 -0.000003811 -0.000002262 44 1 -0.000000948 0.000001173 0.000006712 45 1 0.000000498 -0.000002346 -0.000001931 46 1 -0.000000307 0.000002376 -0.000000698 47 1 0.000000219 -0.000000694 -0.000001334 48 1 -0.000000467 0.000004008 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006712 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000110 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 21 22 DE= -2.89D-10 DEPred=-3.09D-10 R= 9.34D-01 Trust test= 9.34D-01 RLast= 2.25D-04 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00047 0.00240 0.00332 0.00417 0.00525 Eigenvalues --- 0.00726 0.00962 0.01365 0.01405 0.01462 Eigenvalues --- 0.01698 0.01740 0.01853 0.02002 0.02017 Eigenvalues --- 0.02081 0.02086 0.02109 0.02117 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02234 0.02247 0.02400 Eigenvalues --- 0.02443 0.02496 0.02897 0.03738 0.03958 Eigenvalues --- 0.04771 0.04887 0.05301 0.05504 0.05527 Eigenvalues --- 0.05621 0.05689 0.05819 0.06107 0.06932 Eigenvalues --- 0.07938 0.08201 0.08274 0.09412 0.12633 Eigenvalues --- 0.14576 0.15499 0.15556 0.15996 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16017 0.16073 0.16121 0.16186 0.17218 Eigenvalues --- 0.17823 0.18991 0.19623 0.20464 0.21981 Eigenvalues --- 0.22389 0.22719 0.23003 0.23795 0.23992 Eigenvalues --- 0.24132 0.24317 0.24792 0.24985 0.25008 Eigenvalues --- 0.25079 0.25522 0.25734 0.25808 0.26254 Eigenvalues --- 0.26816 0.27385 0.28536 0.28710 0.30269 Eigenvalues --- 0.31021 0.31740 0.33388 0.34180 0.34439 Eigenvalues --- 0.34538 0.34652 0.34676 0.34824 0.35103 Eigenvalues --- 0.35316 0.35435 0.35454 0.35529 0.35552 Eigenvalues --- 0.35628 0.35649 0.35730 0.35911 0.36080 Eigenvalues --- 0.36436 0.40704 0.41052 0.41181 0.41234 Eigenvalues --- 0.41957 0.42500 0.43976 0.44323 0.45189 Eigenvalues --- 0.45643 0.46150 0.46465 0.46948 0.47089 Eigenvalues --- 0.47469 0.48028 0.48403 0.49361 0.50461 Eigenvalues --- 0.51235 0.52901 0.53703 0.54610 0.59986 Eigenvalues --- 0.63027 0.63363 1.25711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.21122078D-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= 4.72971424D-04 Quartic linear search produced a step of -0.02927. Iteration 1 RMS(Cart)= 0.00014454 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 -0.00000 0.00000 0.00000 3.33803 R2 3.25763 -0.00000 0.00000 -0.00000 -0.00000 3.25763 R3 2.57287 0.00000 -0.00000 0.00000 0.00000 2.57288 R4 2.54978 0.00000 -0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 -0.00000 -0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 0.00000 -0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 0.00000 -0.00000 0.00000 0.00000 2.75629 R9 2.54547 -0.00000 0.00000 -0.00000 0.00000 2.54547 R10 2.45674 -0.00000 0.00000 0.00000 0.00000 2.45674 R11 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 0.00000 -0.00000 0.00000 0.00000 2.50976 R14 2.56828 0.00000 -0.00000 0.00000 0.00000 2.56828 R15 2.20059 -0.00000 0.00000 0.00000 0.00000 2.20059 R16 2.97107 0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05798 0.00000 -0.00000 0.00000 0.00000 2.05798 R24 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06114 -0.00000 -0.00000 0.00000 0.00000 2.06114 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59823 0.00000 0.00000 0.00000 0.00000 2.59823 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 0.00000 -0.00000 0.00000 0.00000 2.62414 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65949 0.00000 0.00000 0.00000 0.00000 2.65949 R41 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R42 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04911 0.00000 -0.00000 -0.00000 -0.00000 2.04911 R45 2.62403 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R47 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70503 0.00000 -0.00000 0.00000 0.00000 2.70503 A1 1.55797 0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.87556 -0.00000 -0.00000 0.00000 0.00000 1.87556 A3 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A4 1.90667 0.00000 0.00000 -0.00000 -0.00000 1.90667 A5 2.27507 -0.00000 -0.00000 0.00000 0.00000 2.27507 A6 1.96255 0.00000 -0.00000 -0.00000 -0.00000 1.96255 A7 1.79290 0.00000 -0.00000 0.00000 0.00000 1.79290 A8 1.79309 0.00000 -0.00000 -0.00000 -0.00000 1.79309 A9 1.87059 -0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93046 0.00000 -0.00000 0.00000 0.00000 1.93046 A12 1.91936 0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91038 -0.00000 -0.00000 0.00000 0.00000 1.91038 A14 1.92812 0.00000 0.00000 0.00000 0.00000 1.92812 A15 1.94561 0.00000 0.00000 -0.00000 0.00000 1.94561 A16 1.97978 -0.00000 0.00000 -0.00000 -0.00000 1.97978 A17 1.85173 0.00000 -0.00000 -0.00000 -0.00000 1.85172 A18 1.91838 0.00000 -0.00000 0.00000 0.00000 1.91839 A19 1.89475 -0.00000 0.00000 -0.00000 -0.00000 1.89475 A20 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88913 -0.00000 0.00000 -0.00000 -0.00000 1.88913 A23 1.87308 -0.00000 -0.00000 0.00000 0.00000 1.87308 A24 1.89731 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A25 1.94227 0.00000 -0.00000 0.00000 0.00000 1.94227 A26 1.90634 0.00000 -0.00000 -0.00000 -0.00000 1.90634 A27 2.14555 -0.00000 0.00000 0.00000 0.00000 2.14555 A28 2.10997 0.00000 -0.00000 0.00000 0.00000 2.10997 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92876 0.00000 -0.00000 0.00000 0.00000 1.92877 A31 1.93231 0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91786 0.00000 -0.00000 0.00000 0.00000 1.91786 A33 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A34 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A36 1.97867 -0.00000 -0.00000 0.00000 0.00000 1.97867 A37 2.10638 0.00000 0.00000 -0.00000 -0.00000 2.10638 A38 2.19750 0.00000 -0.00000 0.00000 0.00000 2.19750 A39 2.08125 -0.00000 0.00000 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2.10396 -0.00000 0.00000 -0.00000 -0.00000 2.10395 A59 2.25217 0.00000 0.00000 0.00000 0.00000 2.25218 A60 2.06866 0.00000 -0.00000 0.00000 0.00000 2.06866 A61 2.08417 -0.00000 0.00000 -0.00000 -0.00000 2.08417 A62 2.13035 -0.00000 -0.00000 -0.00000 -0.00000 2.13035 A63 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A64 2.08911 -0.00000 -0.00000 0.00000 0.00000 2.08911 A65 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A66 2.00293 -0.00000 0.00000 -0.00000 -0.00000 2.00293 A67 2.12316 0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15709 0.00000 0.00000 -0.00000 -0.00000 2.15709 A69 2.11126 0.00000 -0.00000 0.00000 0.00000 2.11127 A70 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A71 2.07088 -0.00000 -0.00000 -0.00000 -0.00000 2.07088 A72 2.11161 0.00000 -0.00000 0.00000 0.00000 2.11162 A73 2.07516 0.00000 -0.00000 -0.00000 -0.00000 2.07516 A74 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A75 2.09267 0.00000 -0.00000 0.00000 0.00000 2.09267 A76 2.09772 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000966 0.000006 NO RMS Displacement 0.000145 0.000004 NO Predicted change in Energy=-6.446732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764386 -1.779464 2.571790 2 9 0 -3.577804 -1.140224 1.742684 3 9 0 -7.049389 -1.128002 -1.421147 4 8 0 -0.882508 0.274787 -1.279510 5 7 0 -2.122593 2.064590 0.712759 6 7 0 1.551614 -1.020554 0.240165 7 7 0 -1.799605 2.771100 -0.406997 8 7 0 -3.447868 3.818543 0.735212 9 7 0 8.668368 0.996672 -1.656967 10 6 0 -1.573773 -0.217348 -0.145963 11 6 0 -0.893149 -1.575373 0.259508 12 6 0 -1.443528 0.809627 1.015004 13 6 0 -3.058534 -0.466835 -0.481552 14 6 0 -0.817727 -2.546380 -0.933277 15 6 0 0.479934 -1.401395 0.869921 16 6 0 -3.987574 -0.911358 0.464635 17 6 0 -3.547675 -0.258843 -1.777339 18 6 0 2.666122 -0.992174 1.062158 19 6 0 -5.327017 -1.141143 0.183680 20 6 0 -4.884569 -0.475306 -2.111667 21 6 0 -3.105489 2.705671 1.374085 22 6 0 2.426389 -1.373073 2.361335 23 6 0 -5.751934 -0.913055 -1.119516 24 6 0 3.961223 -0.571639 0.497030 25 6 0 -2.625624 3.807892 -0.346861 26 6 0 5.140483 -0.575816 1.265103 27 6 0 4.033325 -0.152387 -0.843833 28 6 0 6.350528 -0.174129 0.717615 29 6 0 5.238625 0.251271 -1.402819 30 6 0 6.408774 0.243735 -0.624371 31 6 0 7.654741 0.658788 -1.193867 32 1 0 -1.532602 -2.017249 1.027968 33 1 0 -0.385131 1.023920 1.175874 34 1 0 -1.874887 0.421342 1.936505 35 1 0 -0.168862 -2.144743 -1.712574 36 1 0 -1.810803 -2.717749 -1.355474 37 1 0 -0.414511 -3.508048 -0.604980 38 1 0 -1.073011 1.232105 -1.346793 39 1 0 -2.850954 0.074899 -2.536432 40 1 0 -6.007257 -1.483929 0.953524 41 1 0 -5.250436 -0.310785 -3.118513 42 1 0 -3.527346 2.336476 2.298026 43 1 0 3.115912 -1.435776 3.189996 44 1 0 -2.627043 4.576927 -1.106842 45 1 0 5.119582 -0.898004 2.300265 46 1 0 3.128962 -0.146827 -1.439853 47 1 0 7.251626 -0.182903 1.320752 48 1 0 5.280206 0.572981 -2.437672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466616 0.000000 3 F 8.799036 4.697008 0.000000 4 O 4.665267 4.289585 6.326003 0.000000 5 N 5.154357 3.667318 6.246561 2.951329 0.000000 6 N 2.575295 5.346290 8.760637 3.148376 4.820919 7 N 6.012890 4.804329 6.617533 2.798915 1.362839 8 N 7.242498 5.061744 6.487615 4.816470 2.198456 9 N 9.384149 12.887696 15.862464 9.585553 11.099590 10 C 3.910674 2.904278 5.695416 1.415971 2.499170 11 C 2.852320 3.097828 6.397189 2.406612 3.868630 12 C 3.741906 2.981035 6.412092 2.421899 1.458566 13 C 5.065630 2.381244 4.152940 2.433481 2.951352 14 C 3.921319 4.093418 6.409635 2.843072 5.066869 15 C 1.766412 4.158746 7.874925 3.047275 4.337153 16 C 5.270184 1.361507 3.602475 3.753721 3.520793 17 C 6.310395 3.628816 3.625509 2.763279 3.691855 18 C 2.552531 6.282647 10.028779 4.436369 5.691896 19 C 6.573866 2.343126 2.354190 4.888707 4.563441 20 C 7.452939 4.123806 2.364165 4.155914 4.696485 21 C 6.043746 3.892281 6.169661 4.229942 1.347004 22 C 1.723861 6.040471 10.205764 5.188448 5.935366 23 C 7.539154 3.601477 1.349286 5.014767 5.039417 24 C 3.997904 7.662367 11.190287 5.228217 6.633933 25 C 7.157461 5.454971 6.714674 4.048595 2.101175 26 C 4.722967 8.749581 12.494552 6.593557 7.747845 27 C 4.999983 8.099086 11.140542 4.953555 6.725570 28 C 6.100823 10.027756 13.603013 7.517103 8.763884 29 C 6.319827 9.463608 12.365194 6.122420 7.870917 30 C 6.794696 10.356160 13.551335 7.320722 8.825399 31 C 8.222058 11.748611 14.814038 8.546310 10.060207 32 H 2.777784 2.337273 6.101137 3.316701 4.136285 33 H 3.336006 3.898456 7.469112 2.614861 2.077557 34 H 3.494695 2.318617 6.360014 3.368835 2.063778 35 H 4.400018 4.956688 6.961347 2.559484 5.236200 36 H 4.789090 3.899931 5.474887 3.134130 5.219728 37 H 3.803903 4.596145 7.095940 3.870899 5.975641 38 H 5.272653 4.631070 6.425943 0.978405 2.456910 39 H 6.527119 4.507291 4.507515 2.344054 3.878998 40 H 6.968592 2.577430 2.617592 5.860254 5.266932 41 H 8.409201 5.207389 2.604828 4.775314 5.486752 42 H 5.952720 3.521135 6.183821 4.903518 2.135492 43 H 2.455601 6.854772 11.166500 6.236174 6.769875 44 H 8.089365 6.458295 7.225106 4.645603 3.142810 45 H 4.451790 8.718607 12.727360 7.086276 7.984125 46 H 4.934573 7.489733 10.225551 4.036751 6.091219 47 H 6.796939 10.879846 14.592130 8.551899 9.659030 48 H 7.142922 9.943581 12.487818 6.277683 8.182393 6 7 8 9 10 6 N 0.000000 7 N 5.101581 0.000000 8 N 6.975440 2.262422 0.000000 9 N 7.636524 10.690626 12.668412 0.000000 10 C 3.249966 3.008315 4.536201 10.423935 0.000000 11 C 2.507003 4.489734 5.987254 10.085183 1.572223 12 C 3.594554 2.448725 3.626188 10.460634 1.555469 13 C 4.699036 3.474864 4.471751 11.876181 1.542524 14 C 3.052685 5.432922 7.086166 10.151992 2.572131 15 C 1.300050 4.923061 6.534028 8.898671 2.579088 16 C 5.544810 4.371206 4.768276 12.973613 2.584747 17 C 5.536540 3.756879 4.790402 12.280982 2.561133 18 C 1.385137 6.021907 7.786576 6.883031 4.476228 19 C 6.879920 5.300678 5.332343 14.276872 3.879292 20 C 6.874072 4.791874 5.348455 13.640219 3.859003 21 C 6.071173 2.209494 1.328106 12.277283 3.633282 22 C 2.321392 6.534283 8.006501 7.792609 4.860405 23 C 7.429812 5.449916 5.580032 14.556134 4.346130 24 C 2.464491 6.721481 8.615397 5.408930 5.583470 25 C 6.411538 1.326975 1.359074 11.712113 4.165250 26 C 3.758759 7.884325 9.661830 4.843262 6.870286 27 C 2.843881 6.539164 8.615679 4.844084 5.650733 28 C 4.896322 8.738637 10.580657 3.518778 7.971334 29 C 4.232138 7.541743 9.630773 3.518999 6.943202 30 C 5.092922 8.591409 10.572659 2.595946 8.010151 31 C 6.490362 9.719346 11.703561 1.164503 9.329050 32 H 3.335629 5.005866 6.149017 10.970523 2.149291 33 H 2.967560 2.749337 4.169467 9.486390 2.168149 34 H 4.086262 3.319493 3.931711 11.153666 2.198924 35 H 2.834965 5.341289 7.232173 9.379137 2.853576 36 H 4.090523 5.570206 7.055073 11.122089 2.787670 37 H 3.281394 6.433147 8.042159 10.193031 3.518991 38 H 3.805465 1.944135 4.082200 9.749159 1.947734 39 H 5.319033 3.592956 5.007478 11.589561 2.725975 40 H 7.606584 6.136825 5.891887 15.110990 4.740135 41 H 7.619211 5.362702 5.928895 14.056268 4.728915 42 H 6.426529 3.239002 2.155279 12.890791 4.038756 43 H 3.364660 7.402599 8.758827 7.761418 5.882715 44 H 7.113888 2.106051 2.154545 11.862006 5.001774 45 H 4.121823 8.286540 9.904363 5.642993 7.158793 46 H 2.464526 5.819954 7.981840 5.660366 4.877996 47 H 5.861695 9.676571 11.438252 3.502195 8.946513 48 H 4.859276 7.686292 9.837690 3.502665 7.270046 11 12 13 14 15 11 C 0.000000 12 C 2.561623 0.000000 13 C 2.543013 2.545050 0.000000 14 C 1.539896 3.930675 3.090271 0.000000 15 C 1.512690 2.934173 3.901363 2.499287 0.000000 16 C 3.171507 3.120394 1.398566 3.830847 4.512540 17 C 3.595623 3.655987 1.400566 3.660312 4.953286 18 C 3.694967 4.487531 5.952370 4.305174 2.232450 19 C 4.455726 4.424714 2.458301 4.853451 5.853148 20 C 4.771168 4.823680 2.447805 4.713507 6.206883 21 C 4.946116 2.546769 3.675647 6.175905 5.475164 22 C 3.934201 4.642526 6.244009 4.770263 2.452307 23 C 5.093934 5.107462 2.803661 5.200850 6.559917 24 C 4.962744 5.602457 7.088412 5.365048 3.598182 25 C 5.687591 3.498803 4.298703 6.632432 6.185606 26 C 6.197988 6.732845 8.383707 6.649531 4.749575 27 C 5.245227 5.863162 7.108065 5.410352 4.138063 28 C 7.392172 7.861522 9.489685 7.728965 5.999438 29 C 6.610493 7.128030 8.378977 6.687804 5.526463 30 C 7.576839 8.041545 9.495011 7.752579 6.331707 31 C 8.953782 9.363780 10.795771 9.062214 7.744768 32 H 1.093016 2.828308 2.647811 2.153487 2.110582 33 H 2.802523 1.091790 3.480876 4.169257 2.593087 34 H 2.786216 1.089036 2.834939 4.261527 3.163092 35 H 2.176668 4.218146 3.561038 1.090707 2.764558 36 H 2.180660 4.265728 2.717937 1.092620 3.454366 37 H 2.170638 4.724992 4.031758 1.093238 2.722747 38 H 3.239519 2.427727 2.752697 3.809608 3.776344 39 H 3.791263 3.890163 2.135204 3.684456 4.987734 40 H 5.161794 5.108013 3.433496 5.623170 6.488254 41 H 5.656514 5.730081 3.432543 5.424210 7.066411 42 H 5.137811 2.884391 3.975473 6.451793 5.662990 43 H 4.967879 5.528193 7.248648 5.805889 3.511740 44 H 6.536367 4.482800 5.100658 7.351548 7.021484 45 H 6.385645 6.902342 8.649046 6.958777 4.881150 46 H 4.594122 5.277197 6.269438 4.646593 3.731802 47 H 8.330821 8.756958 10.470354 8.705236 6.895200 48 H 7.071105 7.562115 8.627989 7.012732 6.154750 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680960 6.871084 0.000000 19 C 1.387749 2.791077 8.042648 0.000000 20 C 2.762620 1.394961 8.206903 2.430580 0.000000 21 C 3.832501 4.349177 6.861694 4.598938 5.043233 22 C 6.704444 7.352522 1.374925 8.056754 8.617647 23 C 2.371182 2.391545 8.696530 1.389568 1.388636 24 C 7.956119 7.852015 1.474281 9.310957 9.222939 25 C 4.978429 4.408489 7.282070 5.663211 5.153946 26 C 9.169229 9.210918 2.517340 10.538388 10.578957 27 C 8.162288 7.639000 2.491443 9.468338 9.013352 28 C 10.367442 10.208153 3.789823 11.729675 11.589778 29 C 9.484822 8.809061 3.773598 10.774442 10.173959 30 C 10.516854 10.035577 4.287108 11.844815 11.413530 31 C 11.864210 11.255070 5.718535 13.178143 12.623899 32 H 2.750859 3.875856 4.322179 3.984717 4.844644 33 H 4.150754 4.513162 3.658923 5.485817 5.770663 34 H 2.899299 4.129590 4.835625 4.175040 5.123462 35 H 4.565527 3.870038 4.130942 5.586552 5.018385 36 H 3.363655 3.039886 5.372654 4.149511 3.879228 37 H 4.544630 4.663527 4.312687 5.509714 5.607945 38 H 4.046033 2.921003 4.973085 5.105999 4.245970 39 H 3.357232 1.083063 6.672827 3.874101 2.149126 40 H 2.155451 3.874015 8.687987 1.082999 3.416598 41 H 3.846356 2.168142 8.978540 3.405854 1.083820 42 H 3.757865 4.831634 7.139071 4.450068 5.403106 43 H 7.626410 8.394223 2.219637 8.967040 9.645612 44 H 5.868718 4.968078 7.983549 6.453808 5.624158 45 H 9.290318 9.599830 2.749772 10.661637 10.941977 46 H 7.406529 6.686100 2.681211 8.667648 8.048349 47 H 11.295273 11.235161 4.663544 12.666232 12.615634 48 H 9.824377 8.891538 4.640254 11.059968 10.223886 21 22 23 24 25 21 C 0.000000 22 C 6.943522 0.000000 23 C 5.129999 8.900164 0.000000 24 C 7.838903 2.544336 9.852675 0.000000 25 C 2.099242 7.726550 5.714731 7.954810 0.000000 26 C 8.875589 3.033752 11.155487 1.407340 9.062436 27 C 8.003145 3.787536 9.818652 1.406729 7.763530 28 C 9.906586 4.420198 12.263387 2.432170 9.877292 29 C 9.130143 4.971521 11.055692 2.432769 8.695460 30 C 10.028767 5.233345 12.225636 2.812985 9.715996 31 C 11.250185 6.641053 13.498710 4.244427 10.785183 32 H 4.989964 4.226871 4.861450 5.705593 6.084170 33 H 3.204359 3.880147 6.150062 4.679469 3.884460 34 H 2.654969 4.679891 5.113842 6.092477 4.152842 35 H 6.455831 4.891578 5.747997 4.941113 6.582911 36 H 6.208073 5.794534 4.341096 6.430695 6.653211 37 H 7.054670 4.629023 5.957082 5.383676 7.647132 38 H 3.702099 5.725641 5.152251 5.656561 3.169408 39 H 4.719946 7.344052 3.376298 7.485029 4.333616 40 H 5.113694 8.551058 2.165313 10.020541 6.413253 41 H 5.820930 9.491619 2.147142 9.899235 5.615620 42 H 1.080711 7.015107 5.214195 8.232824 3.158100 43 H 7.691225 1.079839 9.873390 2.951838 8.542286 44 H 3.144123 8.542127 6.317041 8.513835 1.081197 45 H 9.027518 2.735454 11.396710 2.167941 9.441449 46 H 7.411031 4.055407 8.919644 2.150498 7.067510 47 H 10.752513 5.077621 13.250684 3.414145 10.782739 48 H 9.455038 5.912857 11.209548 3.415018 8.794219 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831107 6.161241 8.101675 7.543502 8.420672 33 H 5.753219 4.998567 6.856707 6.234844 7.071543 34 H 7.117620 6.554877 8.336529 7.860157 8.672293 35 H 6.286273 4.731022 7.231292 5.922647 7.081971 36 H 7.731473 6.402866 8.796307 7.649298 8.767346 37 H 6.553865 5.576805 7.657025 6.835713 7.786750 38 H 6.978401 5.314551 7.832509 6.387638 7.581285 39 H 8.873452 7.092943 9.763099 8.170525 9.456588 40 H 11.189006 10.286728 12.429243 11.620376 12.634572 41 H 11.280847 9.559680 12.219530 10.643304 11.935888 42 H 9.202154 8.557422 10.313740 9.740975 10.566289 43 H 2.922949 4.331341 4.262295 5.333478 5.311600 44 H 9.618282 8.172888 10.319785 8.981517 10.032713 45 H 1.084345 3.408996 2.131667 3.879154 3.393977 46 H 3.398093 1.083117 3.877357 2.147215 3.402164 47 H 2.148116 3.878637 1.084357 3.414457 2.162388 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389788 3.253809 0.000000 34 H 10.033415 2.624752 1.777929 0.000000 35 H 8.326921 3.063757 4.293056 4.776096 0.000000 36 H 10.051052 2.499778 4.737125 4.549189 1.775339 37 H 9.100667 2.477727 4.869399 4.902240 1.773615 38 H 8.747899 4.050804 2.623046 3.475685 3.514880 39 H 10.607216 4.338211 4.556549 4.591285 3.577593 40 H 13.994739 4.506940 6.160117 4.655405 6.452256 41 H 13.083881 5.824741 6.625284 6.122381 5.582335 42 H 11.834147 4.954490 3.585462 2.555202 6.888080 43 H 6.648790 5.159570 4.729069 5.470667 5.943700 44 H 11.003385 7.017006 4.781299 5.205439 7.182647 45 H 4.589073 6.864620 5.938006 7.127102 6.754619 46 H 4.603499 5.596320 4.534483 6.063095 3.865448 47 H 2.682211 8.978486 7.732883 9.167197 8.253092 48 H 2.681946 8.070582 6.734769 8.387596 6.132221 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018178 4.842826 0.000000 39 H 3.205535 4.743867 2.432170 0.000000 40 H 4.946110 6.148561 6.084002 4.957014 0.000000 41 H 4.553335 6.318743 4.792743 2.499017 4.304710 42 H 6.468366 7.230190 4.530795 5.379983 4.749014 43 H 6.824755 5.582118 6.726598 8.406998 9.393420 44 H 7.344410 8.397261 3.696002 4.728861 7.239125 45 H 8.044013 6.773402 7.495772 9.373880 11.223349 46 H 5.569384 4.954899 4.423425 6.083670 9.538690 47 H 9.783417 8.575237 8.855373 10.816952 13.327622 48 H 7.891924 7.241779 6.479801 8.147000 11.964026 41 42 43 44 45 41 H 0.000000 42 H 6.270240 0.000000 43 H 10.538438 7.691448 0.000000 44 H 5.900740 4.174122 9.359324 0.000000 45 H 11.715172 9.232077 2.257324 10.079358 0.000000 46 H 8.547461 8.027763 4.805940 7.453614 4.302943 47 H 13.267441 11.112542 4.708279 11.231087 2.452840 48 H 10.589571 10.154296 6.355306 8.962549 4.963632 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690294 0.0620678 0.0589344 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1928832421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 -0.000003 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1651 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3159 594. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003752 -0.000002654 2 9 0.000000303 -0.000002861 -0.000000736 3 9 -0.000000229 0.000000853 -0.000000256 4 8 0.000000000 0.000001275 0.000000566 5 7 -0.000000947 -0.000001010 0.000003209 6 7 -0.000000075 -0.000000707 -0.000001084 7 7 0.000000028 0.000000735 0.000003751 8 7 0.000000014 -0.000002067 0.000005850 9 7 -0.000000749 0.000003404 0.000000195 10 6 -0.000000103 -0.000000077 0.000000297 11 6 0.000000261 -0.000000511 -0.000002021 12 6 0.000000385 -0.000001646 0.000001305 13 6 -0.000000153 0.000000246 -0.000000392 14 6 0.000000196 0.000000995 -0.000003340 15 6 0.000000436 -0.000000364 -0.000001851 16 6 0.000000260 -0.000001328 -0.000000243 17 6 -0.000000359 0.000001904 0.000000321 18 6 0.000000318 -0.000001068 -0.000001547 19 6 -0.000000056 -0.000001014 -0.000000656 20 6 -0.000000450 0.000001989 0.000000405 21 6 -0.000000179 -0.000002129 0.000004608 22 6 0.000000633 -0.000002534 -0.000001872 23 6 0.000000314 0.000000635 -0.000000084 24 6 0.000000348 -0.000000248 -0.000001315 25 6 -0.000000908 -0.000000142 0.000005756 26 6 0.000000544 -0.000000816 -0.000001653 27 6 -0.000000217 0.000001810 -0.000001085 28 6 -0.000000292 -0.000000185 -0.000001182 29 6 -0.000000170 0.000002591 -0.000000014 30 6 -0.000000089 0.000001815 -0.000000707 31 6 -0.000000069 0.000002809 -0.000000519 32 1 0.000000613 -0.000001782 -0.000002263 33 1 0.000000019 -0.000001527 0.000001677 34 1 0.000000069 -0.000002883 0.000000888 35 1 -0.000000011 0.000002290 -0.000002602 36 1 0.000000221 0.000001508 -0.000003210 37 1 0.000000383 0.000000717 -0.000004552 38 1 -0.000000540 0.000001828 0.000001942 39 1 -0.000000339 0.000002964 0.000000830 40 1 0.000000439 -0.000002205 -0.000000794 41 1 -0.000000540 0.000003383 0.000000582 42 1 -0.000000078 -0.000003569 0.000003882 43 1 0.000000949 -0.000003724 -0.000002398 44 1 -0.000000875 0.000001039 0.000006686 45 1 0.000000397 -0.000002419 -0.000001799 46 1 -0.000000169 0.000002406 -0.000000571 47 1 0.000000299 -0.000000700 -0.000001266 48 1 -0.000000528 0.000004076 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006686 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000128 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 21 23 DE= -2.23D-11 DEPred=-6.45D-11 R= 3.46D-01 Trust test= 3.46D-01 RLast= 4.53D-04 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00043 0.00239 0.00305 0.00364 0.00516 Eigenvalues --- 0.00726 0.00961 0.01373 0.01414 0.01465 Eigenvalues --- 0.01723 0.01741 0.01856 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02116 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02247 0.02399 Eigenvalues --- 0.02443 0.02505 0.02911 0.03752 0.03923 Eigenvalues --- 0.04799 0.04905 0.05293 0.05505 0.05546 Eigenvalues --- 0.05622 0.05688 0.05850 0.06115 0.06968 Eigenvalues --- 0.07943 0.08214 0.08259 0.09413 0.12651 Eigenvalues --- 0.14542 0.15536 0.15645 0.15983 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16017 0.16091 0.16123 0.16187 0.17173 Eigenvalues --- 0.17845 0.19022 0.19757 0.20522 0.21999 Eigenvalues --- 0.22395 0.22732 0.23023 0.23834 0.23972 Eigenvalues --- 0.24146 0.24302 0.24766 0.24985 0.25007 Eigenvalues --- 0.25085 0.25519 0.25738 0.25834 0.26322 Eigenvalues --- 0.26868 0.27399 0.28539 0.28767 0.30466 Eigenvalues --- 0.31145 0.31796 0.33399 0.34213 0.34439 Eigenvalues --- 0.34540 0.34665 0.34680 0.34825 0.35093 Eigenvalues --- 0.35317 0.35435 0.35453 0.35532 0.35578 Eigenvalues --- 0.35624 0.35648 0.35721 0.35918 0.36100 Eigenvalues --- 0.36410 0.40667 0.41051 0.41175 0.41274 Eigenvalues --- 0.41974 0.42496 0.44057 0.44305 0.45125 Eigenvalues --- 0.45631 0.46152 0.46494 0.46925 0.47091 Eigenvalues --- 0.47453 0.48027 0.48405 0.49260 0.50604 Eigenvalues --- 0.51253 0.53039 0.53703 0.54622 0.59940 Eigenvalues --- 0.63309 0.63510 1.25770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.50215899D-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: 0.53554 0.46446 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 -0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 0.00000 -0.00000 0.00000 -0.00000 2.57288 R4 2.54978 0.00000 0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 0.00000 0.00000 2.67580 R6 1.84892 0.00000 0.00000 0.00000 0.00000 1.84892 R7 2.57539 0.00000 0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 -0.00000 0.00000 0.00000 2.75629 R9 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 -0.00000 -0.00000 0.00000 -0.00000 2.45674 R11 2.61753 0.00000 -0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 -0.00000 0.00000 -0.00000 0.00000 2.50762 R13 2.50976 -0.00000 -0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 -0.00000 -0.00000 0.00000 -0.00000 2.56828 R15 2.20059 -0.00000 -0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 0.00000 -0.00000 0.00000 0.00000 2.97107 R17 2.93941 0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85857 0.00000 0.00000 0.00000 0.00000 2.85857 R21 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05798 -0.00000 -0.00000 0.00000 -0.00000 2.05798 R24 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R25 2.64669 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06114 -0.00000 -0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R31 2.04669 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 3.14015 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D119 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D120 -0.00147 0.00000 -0.00000 0.00000 -0.00000 -0.00148 D121 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00062 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D124 -0.00052 0.00000 -0.00000 0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.053001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779447 2.571806 2 9 0 -3.577806 -1.140206 1.742694 3 9 0 -7.049390 -1.128020 -1.421140 4 8 0 -0.882507 0.274772 -1.279516 5 7 0 -2.122596 2.064597 0.712733 6 7 0 1.551615 -1.020554 0.240176 7 7 0 -1.799611 2.771095 -0.407031 8 7 0 -3.447865 3.818553 0.735177 9 7 0 8.668364 0.996687 -1.656961 10 6 0 -1.573773 -0.217351 -0.145964 11 6 0 -0.893149 -1.575371 0.259521 12 6 0 -1.443530 0.809637 1.014992 13 6 0 -3.058534 -0.466842 -0.481551 14 6 0 -0.817722 -2.546388 -0.933256 15 6 0 0.479934 -1.401386 0.869935 16 6 0 -3.987575 -0.911354 0.464641 17 6 0 -3.547675 -0.258865 -1.777341 18 6 0 2.666123 -0.992171 1.062167 19 6 0 -5.327018 -1.141143 0.183689 20 6 0 -4.884569 -0.475333 -2.111666 21 6 0 -3.105485 2.705688 1.374059 22 6 0 2.426391 -1.373057 2.361348 23 6 0 -5.751935 -0.913070 -1.119510 24 6 0 3.961224 -0.571640 0.497035 25 6 0 -2.625628 3.807889 -0.346902 26 6 0 5.140506 -0.575928 1.265073 27 6 0 4.033303 -0.152277 -0.843795 28 6 0 6.350550 -0.174237 0.717585 29 6 0 5.238602 0.251385 -1.402780 30 6 0 6.408772 0.243741 -0.624366 31 6 0 7.654738 0.658799 -1.193862 32 1 0 -1.532601 -2.017241 1.027984 33 1 0 -0.385133 1.023933 1.175862 34 1 0 -1.874891 0.421361 1.936495 35 1 0 -0.168854 -2.144757 -1.712553 36 1 0 -1.810797 -2.717761 -1.355454 37 1 0 -0.414507 -3.508054 -0.604949 38 1 0 -1.073016 1.232089 -1.346812 39 1 0 -2.850953 0.074868 -2.536436 40 1 0 -6.007258 -1.483919 0.953536 41 1 0 -5.250437 -0.310822 -3.118514 42 1 0 -3.527338 2.336504 2.298007 43 1 0 3.115915 -1.435745 3.190009 44 1 0 -2.627050 4.576916 -1.106891 45 1 0 5.119624 -0.898214 2.300205 46 1 0 3.128923 -0.146634 -1.439789 47 1 0 7.251666 -0.183098 1.320695 48 1 0 5.280164 0.573183 -2.437607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466621 0.000000 3 F 8.799039 4.697008 0.000000 4 O 4.665272 4.289587 6.326004 0.000000 5 N 5.154367 3.667317 6.246560 2.951331 0.000000 6 N 2.575295 5.346292 8.760639 3.148378 4.820922 7 N 6.012901 4.804328 6.617529 2.798917 1.362839 8 N 7.242505 5.061745 6.487624 4.816475 2.198455 9 N 9.384147 12.887693 15.862464 9.585550 11.099581 10 C 3.910679 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397191 2.406612 3.868632 12 C 3.741915 2.981035 6.412091 2.421899 1.458566 13 C 5.065635 2.381245 4.152940 2.433482 2.951353 14 C 3.921317 4.093424 6.409640 2.843069 5.066869 15 C 1.766411 4.158747 7.874926 3.047276 4.337155 16 C 5.270187 1.361507 3.602475 3.753722 3.520793 17 C 6.310398 3.628817 3.625509 2.763280 3.691856 18 C 2.552530 6.282650 10.028781 4.436373 5.691904 19 C 6.573870 2.343126 2.354190 4.888708 4.563440 20 C 7.452942 4.123806 2.364165 4.155915 4.696485 21 C 6.043752 3.892284 6.169670 4.229946 1.347004 22 C 1.723862 6.040475 10.205767 5.188453 5.935375 23 C 7.539157 3.601477 1.349286 5.014768 5.039416 24 C 3.997903 7.662370 11.190289 5.228220 6.633938 25 C 7.157470 5.454970 6.714674 4.048599 2.101174 26 C 4.722967 8.749600 12.494563 6.593581 7.747910 27 C 4.999981 8.099068 11.140533 4.953525 6.725504 28 C 6.100822 10.027771 13.603022 7.517123 8.763937 29 C 6.319826 9.463592 12.365186 6.122394 7.870855 30 C 6.794695 10.356159 13.551336 7.320720 8.825395 31 C 8.222057 11.748609 14.814038 8.546307 10.060200 32 H 2.777785 2.337278 6.101137 3.316701 4.136289 33 H 3.336015 3.898455 7.469112 2.614863 2.077558 34 H 3.494705 2.318614 6.360011 3.368834 2.063777 35 H 4.400013 4.956693 6.961354 2.559481 5.236199 36 H 4.789090 3.899939 5.474892 3.134126 5.219729 37 H 3.803899 4.596150 7.095943 3.870897 5.975642 38 H 5.272661 4.631069 6.425938 0.978405 2.456912 39 H 6.527121 4.507291 4.507515 2.344054 3.878998 40 H 6.968595 2.577430 2.617592 5.860255 5.266930 41 H 8.409204 5.207390 2.604827 4.775316 5.486753 42 H 5.952724 3.521140 6.183836 4.903523 2.135492 43 H 2.455603 6.854777 11.166504 6.236178 6.769881 44 H 8.089376 6.458293 7.225104 4.645607 3.142809 45 H 4.451788 8.718639 12.727376 7.086316 7.984238 46 H 4.934571 7.489699 10.225532 4.036687 6.091087 47 H 6.796939 10.879871 14.592146 8.551930 9.659116 48 H 7.142921 9.943554 12.487802 6.277638 8.182287 6 7 8 9 10 6 N 0.000000 7 N 5.101587 0.000000 8 N 6.975441 2.262422 0.000000 9 N 7.636525 10.690619 12.668396 0.000000 10 C 3.249967 3.008316 4.536205 10.423932 0.000000 11 C 2.507003 4.489736 5.987257 10.085182 1.572223 12 C 3.594556 2.448726 3.626187 10.460627 1.555469 13 C 4.699038 3.474864 4.471758 11.876180 1.542524 14 C 3.052682 5.432922 7.086170 10.151993 2.572131 15 C 1.300050 4.923064 6.534029 8.898671 2.579089 16 C 5.544811 4.371205 4.768281 12.973612 2.584747 17 C 5.536542 3.756878 4.790412 12.280981 2.561133 18 C 1.385137 6.021917 7.786581 6.883030 4.476231 19 C 6.879922 5.300675 5.332349 14.276870 3.879293 20 C 6.874074 4.791872 5.348466 13.640220 3.859004 21 C 6.071173 2.209495 1.328106 12.277267 3.633286 22 C 2.321393 6.534295 8.006506 7.792607 4.860410 23 C 7.429814 5.449913 5.580041 14.556134 4.346131 24 C 2.464491 6.721490 8.615399 5.408929 5.583472 25 C 6.411542 1.326975 1.359074 11.712103 4.165253 26 C 3.758756 7.884397 9.661903 4.843261 6.870309 27 C 2.843883 6.539093 8.615597 4.844084 5.650708 28 C 4.896320 8.738698 10.580719 3.518778 7.971353 29 C 4.232140 7.541676 9.630693 3.518999 6.943180 30 C 5.092922 8.591409 10.572650 2.595946 8.010150 31 C 6.490362 9.719341 11.703547 1.164503 9.329048 32 H 3.335628 5.005869 6.149022 10.970523 2.149292 33 H 2.967563 2.749340 4.169464 9.486382 2.168150 34 H 4.086265 3.319493 3.931708 11.153661 2.198923 35 H 2.834959 5.341287 7.232176 9.379135 2.853575 36 H 4.090521 5.570203 7.055079 11.122088 2.787669 37 H 3.281391 6.433148 8.042163 10.193035 3.518991 38 H 3.805471 1.944137 4.082203 9.749158 1.947734 39 H 5.319034 3.592955 5.007488 11.589559 2.725975 40 H 7.606586 6.136822 5.891892 15.110989 4.740136 41 H 7.619214 5.362700 5.928907 14.056270 4.728916 42 H 6.426529 3.239004 2.155278 12.890773 4.038761 43 H 3.364660 7.402607 8.758827 7.761413 5.882718 44 H 7.113894 2.106051 2.154545 11.861998 5.001776 45 H 4.121817 8.286661 9.904497 5.642993 7.158832 46 H 2.464532 5.819808 7.981687 5.660367 4.877943 47 H 5.861692 9.676668 11.438356 3.502194 8.946543 48 H 4.859280 7.686174 9.837554 3.502664 7.270009 11 12 13 14 15 11 C 0.000000 12 C 2.561624 0.000000 13 C 2.543014 2.545050 0.000000 14 C 1.539896 3.930676 3.090273 0.000000 15 C 1.512690 2.934174 3.901364 2.499288 0.000000 16 C 3.171508 3.120394 1.398566 3.830851 4.512541 17 C 3.595623 3.655987 1.400565 3.660312 4.953287 18 C 3.694967 4.487537 5.952373 4.305169 2.232450 19 C 4.455727 4.424713 2.458301 4.853456 5.853149 20 C 4.771169 4.823680 2.447805 4.713509 6.206884 21 C 4.946119 2.546769 3.675655 6.175910 5.475164 22 C 3.934203 4.642534 6.244014 4.770261 2.452307 23 C 5.093935 5.107462 2.803661 5.200853 6.559918 24 C 4.962743 5.602461 7.088414 5.365043 3.598182 25 C 5.687594 3.498803 4.298705 6.632434 6.185608 26 C 6.197984 6.732894 8.383726 6.649500 4.749573 27 C 5.245229 5.863110 7.108046 5.410380 4.138064 28 C 7.392169 7.861561 9.489700 7.728939 5.999436 29 C 6.610495 7.127984 8.378960 6.687828 5.526464 30 C 7.576838 8.041541 9.495010 7.752578 6.331706 31 C 8.953781 9.363774 10.795770 9.062214 7.744768 32 H 1.093016 2.828311 2.647812 2.153488 2.110582 33 H 2.802524 1.091790 3.480877 4.169258 2.593088 34 H 2.786216 1.089036 2.834937 4.261527 3.163093 35 H 2.176667 4.218144 3.561041 1.090707 2.764556 36 H 2.180660 4.265728 2.717938 1.092620 3.454366 37 H 2.170638 4.724992 4.031759 1.093238 2.722748 38 H 3.239520 2.427728 2.752694 3.809605 3.776348 39 H 3.791262 3.890162 2.135203 3.684454 4.987735 40 H 5.161796 5.108012 3.433496 5.623176 6.488255 41 H 5.656515 5.730082 3.432543 5.424211 7.066413 42 H 5.137815 2.884390 3.975484 6.451800 5.662989 43 H 4.967882 5.528199 7.248652 5.805889 3.511741 44 H 6.536370 4.482800 5.100659 7.351550 7.021487 45 H 6.385637 6.902428 8.649076 6.958723 4.881145 46 H 4.594127 5.277095 6.269400 4.646655 3.731805 47 H 8.330817 8.757020 10.470378 8.705197 6.895198 48 H 7.071109 7.562038 8.627960 7.012776 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680963 6.871086 0.000000 19 C 1.387748 2.791077 8.042650 0.000000 20 C 2.762621 1.394962 8.206905 2.430580 0.000000 21 C 3.832508 4.349187 6.861698 4.598945 5.043244 22 C 6.704448 7.352526 1.374925 8.056757 8.617651 23 C 2.371182 2.391544 8.696532 1.389568 1.388636 24 C 7.956121 7.852017 1.474281 9.310959 9.222942 25 C 4.978429 4.408494 7.282079 5.663211 5.153950 26 C 9.169245 9.210934 2.517340 10.538402 10.578971 27 C 8.162272 7.638985 2.491444 9.468325 9.013340 28 C 10.367456 10.208167 3.789822 11.729686 11.589789 29 C 9.484807 8.809047 3.773598 10.774430 10.173948 30 C 10.516854 10.035577 4.287108 11.844815 11.413531 31 C 11.864209 11.255070 5.718535 13.178142 12.623899 32 H 2.750861 3.875855 4.322178 3.984719 4.844644 33 H 4.150754 4.513164 3.658930 5.485817 5.770664 34 H 2.899296 4.129588 4.835631 4.175037 5.123460 35 H 4.565532 3.870041 4.130934 5.586558 5.018390 36 H 3.363661 3.039885 5.372650 4.149518 3.879229 37 H 4.544633 4.663526 4.312682 5.509717 5.607946 38 H 4.046031 2.920999 4.973094 5.105996 4.245966 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874015 8.687989 1.082999 3.416598 41 H 3.846357 2.168142 8.978544 3.405854 1.083820 42 H 3.757876 4.831647 7.139072 4.450081 5.403121 43 H 7.626414 8.394227 2.219636 8.967044 9.645616 44 H 5.868718 4.968081 7.983559 6.453806 5.624160 45 H 9.290346 9.599855 2.749769 10.661659 10.941998 46 H 7.406496 6.686067 2.681212 8.667622 8.048324 47 H 11.295296 11.235182 4.663543 12.666251 12.615653 48 H 9.824352 8.891513 4.640254 11.059947 10.223866 21 22 23 24 25 21 C 0.000000 22 C 6.943526 0.000000 23 C 5.130009 8.900167 0.000000 24 C 7.838904 2.544336 9.852677 0.000000 25 C 2.099242 7.726559 5.714733 7.954817 0.000000 26 C 8.875655 3.033752 11.155499 1.407340 9.062514 27 C 8.003070 3.787534 9.818640 1.406729 7.763451 28 C 9.906640 4.420198 12.263397 2.432170 9.877359 29 C 9.130072 4.971519 11.055681 2.432768 8.695384 30 C 10.028758 5.233344 12.225636 2.812984 9.715993 31 C 11.250172 6.641052 13.498710 4.244427 10.785176 32 H 4.989969 4.226873 4.861451 5.705592 6.084173 33 H 3.204355 3.880156 6.150063 4.679475 3.884461 34 H 2.654966 4.679900 5.113839 6.092482 4.152840 35 H 6.455834 4.891573 5.748003 4.941105 6.582912 36 H 6.208080 5.794532 4.341100 6.430690 6.653212 37 H 7.054674 4.629020 5.957084 5.383671 7.647135 38 H 3.702103 5.725651 5.152247 5.656569 3.169412 39 H 4.719955 7.344055 3.376299 7.485030 4.333622 40 H 5.113700 8.551062 2.165314 10.020543 6.413252 41 H 5.820942 9.491623 2.147142 9.899238 5.615624 42 H 1.080711 7.015109 5.214210 8.232822 3.158100 43 H 7.691226 1.079839 9.873394 2.951836 8.542292 44 H 3.144123 8.542138 6.317040 8.513845 1.081197 45 H 9.027639 2.735455 11.396730 2.167940 9.441584 46 H 7.410892 4.055405 8.919621 2.150498 7.067355 47 H 10.752604 5.077621 13.250701 3.414145 10.782847 48 H 9.454919 5.912854 11.209529 3.415018 8.794084 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831102 6.161244 8.101671 7.543505 8.420672 33 H 5.753278 4.998506 6.856752 6.234791 7.071540 34 H 7.117667 6.554832 8.336567 7.860116 8.672291 35 H 6.286238 4.731050 7.231262 5.922671 7.081966 36 H 7.731444 6.402890 8.796282 7.649319 8.767343 37 H 6.553817 5.576853 7.656985 6.835755 7.786750 38 H 6.978447 5.314507 7.832548 6.387599 7.581287 39 H 8.873468 7.092926 9.763112 8.170510 9.456588 40 H 11.189019 10.286716 12.429254 11.620364 12.634571 41 H 11.280860 9.559670 12.219541 10.643296 11.935890 42 H 9.202214 8.557350 10.313788 9.740906 10.566277 43 H 2.922949 4.331336 4.262293 5.333472 5.311595 44 H 9.618365 8.172808 10.319858 8.981439 10.032713 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162388 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389782 3.253812 0.000000 34 H 10.033411 2.624755 1.777929 0.000000 35 H 8.326917 3.063757 4.293054 4.776094 0.000000 36 H 10.051050 2.499779 4.737125 4.549190 1.775339 37 H 9.100670 2.477726 4.869400 4.902241 1.773615 38 H 8.747899 4.050805 2.623051 3.475685 3.514877 39 H 10.607215 4.338210 4.556550 4.591282 3.577594 40 H 13.994738 4.506942 6.160117 4.655401 6.452263 41 H 13.083882 5.824741 6.625286 6.122379 5.582340 42 H 11.834131 4.954497 3.585457 2.555200 6.888084 43 H 6.648786 5.159573 4.729074 5.470675 5.943696 44 H 11.003380 7.017009 4.781301 5.205437 7.182649 45 H 4.589074 6.864610 5.938110 7.127187 6.754561 46 H 4.603499 5.596327 4.534363 6.063008 3.865518 47 H 2.682211 8.978480 7.732955 9.167258 8.253049 48 H 2.681945 8.070588 6.734681 8.387529 6.132268 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205530 4.743864 2.432165 0.000000 40 H 4.946118 6.148566 6.083999 4.957014 0.000000 41 H 4.553334 6.318743 4.792739 2.499018 4.304710 42 H 6.468376 7.230196 4.530799 5.379994 4.749025 43 H 6.824756 5.582119 6.726605 8.407000 9.393424 44 H 7.344410 8.397263 3.696005 4.728865 7.239122 45 H 8.043962 6.773314 7.495846 9.373904 11.223371 46 H 5.569438 4.954997 4.423325 6.083635 9.538665 47 H 9.783380 8.575176 8.855431 10.816973 13.327640 48 H 7.891964 7.241852 6.479729 8.146972 11.964005 41 42 43 44 45 41 H 0.000000 42 H 6.270256 0.000000 43 H 10.538442 7.691446 0.000000 44 H 5.900743 4.174122 9.359331 0.000000 45 H 11.715191 9.232191 2.257330 10.079499 0.000000 46 H 8.547441 8.027634 4.805935 7.453453 4.302943 47 H 13.267458 11.112626 4.708279 11.231203 2.452842 48 H 10.589554 10.154183 6.355299 8.962406 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690293 0.0620679 0.0589344 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1925148156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= -0.000000 0.000002 -0.000000 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1456 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2286 79. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003373 -0.000002228 2 9 0.000000423 -0.000002896 -0.000000750 3 9 -0.000000152 0.000000828 -0.000000258 4 8 -0.000000243 0.000001551 0.000000659 5 7 -0.000000280 -0.000001319 0.000003269 6 7 -0.000000044 -0.000000260 -0.000001300 7 7 -0.000000469 0.000000370 0.000004112 8 7 -0.000000362 -0.000001570 0.000005816 9 7 -0.000000550 0.000003438 0.000000058 10 6 -0.000000080 -0.000000059 0.000000119 11 6 0.000000293 -0.000000566 -0.000001832 12 6 0.000000138 -0.000001677 0.000001414 13 6 -0.000000031 0.000000174 0.000000094 14 6 0.000000186 0.000001150 -0.000003162 15 6 0.000000465 -0.000000952 -0.000002167 16 6 0.000000354 -0.000001183 -0.000000453 17 6 -0.000000386 0.000001846 0.000000259 18 6 0.000000504 -0.000000991 -0.000001545 19 6 -0.000000064 -0.000001061 -0.000000709 20 6 -0.000000255 0.000002097 0.000000306 21 6 -0.000000184 -0.000002253 0.000004248 22 6 0.000000494 -0.000002857 -0.000002173 23 6 0.000000106 0.000000625 0.000000057 24 6 0.000000113 -0.000000116 -0.000001322 25 6 -0.000000678 0.000000011 0.000005644 26 6 0.000000355 -0.000000907 -0.000001564 27 6 -0.000000147 0.000001724 -0.000000776 28 6 0.000000003 -0.000000079 -0.000001151 29 6 -0.000000296 0.000002614 -0.000000359 30 6 -0.000000166 0.000001756 -0.000000597 31 6 -0.000000133 0.000002823 -0.000000370 32 1 0.000000513 -0.000001681 -0.000002296 33 1 0.000000030 -0.000001607 0.000001589 34 1 0.000000194 -0.000002904 0.000000995 35 1 0.000000016 0.000002239 -0.000002708 36 1 0.000000173 0.000001515 -0.000003225 37 1 0.000000414 0.000000715 -0.000004531 38 1 -0.000000399 0.000001688 0.000001922 39 1 -0.000000427 0.000002958 0.000000715 40 1 0.000000432 -0.000002194 -0.000000807 41 1 -0.000000490 0.000003381 0.000000592 42 1 -0.000000002 -0.000003625 0.000003861 43 1 0.000000776 -0.000003811 -0.000002335 44 1 -0.000000897 0.000001072 0.000006723 45 1 0.000000511 -0.000002355 -0.000001899 46 1 -0.000000201 0.000002387 -0.000000604 47 1 0.000000253 -0.000000713 -0.000001306 48 1 -0.000000507 0.000004047 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006723 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 0.000000246 RMS 0.000000038 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 21 24 DE= -1.64D-11 DEPred=-4.05D-11 R= 4.04D-01 Trust test= 4.04D-01 RLast= 2.13D-04 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00041 0.00238 0.00311 0.00359 0.00521 Eigenvalues --- 0.00722 0.00961 0.01389 0.01409 0.01467 Eigenvalues --- 0.01709 0.01741 0.01858 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02116 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02248 0.02401 Eigenvalues --- 0.02443 0.02510 0.02899 0.03740 0.03963 Eigenvalues --- 0.04800 0.04923 0.05285 0.05507 0.05567 Eigenvalues --- 0.05621 0.05700 0.05857 0.06133 0.06967 Eigenvalues --- 0.07914 0.08230 0.08272 0.09414 0.12702 Eigenvalues --- 0.14486 0.15484 0.15712 0.15970 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16017 0.16079 0.16125 0.16210 0.17151 Eigenvalues --- 0.17850 0.19002 0.19676 0.20524 0.21999 Eigenvalues --- 0.22404 0.22747 0.23051 0.23851 0.23984 Eigenvalues --- 0.24120 0.24294 0.24802 0.24985 0.25005 Eigenvalues --- 0.25084 0.25531 0.25749 0.25877 0.26374 Eigenvalues --- 0.26813 0.27411 0.28511 0.28766 0.30465 Eigenvalues --- 0.31033 0.31812 0.32957 0.34248 0.34434 Eigenvalues --- 0.34538 0.34647 0.34679 0.34837 0.35095 Eigenvalues --- 0.35296 0.35435 0.35455 0.35532 0.35555 Eigenvalues --- 0.35623 0.35649 0.35709 0.35922 0.36098 Eigenvalues --- 0.36222 0.40691 0.41006 0.41143 0.41264 Eigenvalues --- 0.41961 0.42488 0.44023 0.44239 0.45087 Eigenvalues --- 0.45641 0.46151 0.46464 0.46864 0.47090 Eigenvalues --- 0.47336 0.48029 0.48407 0.49170 0.50594 Eigenvalues --- 0.51256 0.53094 0.53675 0.54637 0.59587 Eigenvalues --- 0.63103 0.63682 1.25733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.16049304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.11112169D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 0.00000 0.00000 3.33803 R2 3.25763 0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 0.00000 0.00000 0.00000 0.00000 2.57288 R4 2.54978 0.00000 0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 0.00000 0.00000 2.67580 R6 1.84892 0.00000 0.00000 0.00000 0.00000 1.84892 R7 2.57539 0.00000 0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R10 2.45674 -0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 -0.00000 0.00000 -0.00000 -0.00000 2.56828 R15 2.20059 -0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85857 0.00000 0.00000 0.00000 0.00000 2.85857 R21 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R24 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59823 -0.00000 0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 0.00000 0.00000 0.00000 0.00000 2.62414 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65949 0.00000 0.00000 -0.00000 -0.00000 2.65949 R41 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65591 -0.00000 0.00000 0.00000 0.00000 2.65591 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70503 0.00000 0.00000 0.00000 0.00000 2.70503 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A3 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A4 1.90667 -0.00000 0.00000 -0.00000 -0.00000 1.90667 A5 2.27507 0.00000 0.00000 0.00000 0.00000 2.27507 A6 1.96255 0.00000 0.00000 0.00000 0.00000 1.96255 A7 1.79290 -0.00000 0.00000 0.00000 0.00000 1.79290 A8 1.79309 0.00000 0.00000 0.00000 0.00000 1.79309 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A14 1.92812 -0.00000 0.00000 -0.00000 -0.00000 1.92812 A15 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A16 1.97978 -0.00000 0.00000 -0.00000 -0.00000 1.97978 A17 1.85173 0.00000 0.00000 0.00000 0.00000 1.85173 A18 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A19 1.89475 -0.00000 0.00000 0.00000 0.00000 1.89475 A20 1.86903 -0.00000 0.00000 -0.00000 -0.00000 1.86903 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88913 -0.00000 0.00000 -0.00000 -0.00000 1.88913 A23 1.87308 0.00000 0.00000 -0.00000 -0.00000 1.87308 A24 1.89730 0.00000 0.00000 0.00000 0.00000 1.89731 A25 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A26 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A27 2.14555 -0.00000 0.00000 -0.00000 -0.00000 2.14555 A28 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A33 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A34 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10638 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A38 2.19750 0.00000 0.00000 0.00000 0.00000 2.19750 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A41 2.16135 -0.00000 0.00000 0.00000 0.00000 2.16135 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 A44 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07738 -0.00000 0.00000 -0.00000 -0.00000 2.07738 A47 2.20731 0.00000 0.00000 0.00000 0.00000 2.20731 A48 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 A49 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A50 2.12533 0.00000 0.00000 0.00000 0.00000 2.12533 A51 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A52 2.12071 -0.00000 0.00000 0.00000 0.00000 2.12071 A53 2.09524 -0.00000 0.00000 -0.00000 -0.00000 2.09524 A54 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A55 2.14360 0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21041 -0.00000 0.00000 -0.00000 -0.00000 2.21041 A57 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10396 0.00000 0.00000 0.00000 0.00000 2.10396 A59 2.25217 -0.00000 0.00000 -0.00000 -0.00000 2.25217 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 A61 2.08417 -0.00000 0.00000 -0.00000 -0.00000 2.08417 A62 2.13035 0.00000 0.00000 0.00000 0.00000 2.13035 A63 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A64 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A65 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A66 2.00293 -0.00000 0.00000 -0.00000 -0.00000 2.00293 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15709 -0.00000 0.00000 -0.00000 -0.00000 2.15709 A69 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 A72 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A73 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A74 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A75 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A76 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A79 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A81 2.08921 -0.00000 0.00000 -0.00000 -0.00000 2.08921 A82 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A83 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D2 3.11224 -0.00000 0.00000 -0.00000 -0.00000 3.11224 D3 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D4 3.13687 -0.00000 0.00000 -0.00000 -0.00000 3.13687 D5 -2.79948 0.00000 0.00000 0.00000 0.00000 -2.79948 D6 -0.72194 0.00000 0.00000 0.00000 0.00000 -0.72194 D7 1.40230 -0.00000 0.00000 0.00000 0.00000 1.40230 D8 3.12286 -0.00000 0.00000 -0.00000 -0.00000 3.12286 D9 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D10 -0.98741 -0.00000 0.00000 -0.00000 -0.00000 -0.98741 D11 1.10383 0.00000 0.00000 -0.00000 -0.00000 1.10383 D12 -3.12387 0.00000 0.00000 0.00000 0.00000 -3.12387 D13 2.13377 -0.00000 0.00000 -0.00000 -0.00000 2.13377 D14 -2.05817 0.00000 0.00000 0.00000 0.00000 -2.05817 D15 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D16 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D17 -3.13809 0.00000 0.00000 -0.00000 -0.00000 -3.13809 D18 -3.12546 0.00000 0.00000 0.00000 0.00000 -3.12546 D19 0.02215 -0.00000 0.00000 -0.00000 -0.00000 0.02215 D20 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D21 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11142 D22 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D23 -3.13490 -0.00000 0.00000 0.00000 0.00000 -3.13490 D24 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D25 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D26 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D27 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D28 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D29 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D30 -0.92797 -0.00000 0.00000 -0.00000 -0.00000 -0.92797 D31 1.24868 -0.00000 0.00000 -0.00000 -0.00000 1.24868 D32 -2.98754 -0.00000 0.00000 -0.00000 -0.00000 -2.98754 D33 -2.99563 -0.00000 0.00000 -0.00000 -0.00000 -2.99563 D34 -0.81899 -0.00000 0.00000 -0.00000 -0.00000 -0.81899 D35 1.22798 -0.00000 0.00000 -0.00000 -0.00000 1.22798 D36 1.16632 0.00000 0.00000 -0.00000 -0.00000 1.16632 D37 -2.94022 0.00000 0.00000 -0.00000 -0.00000 -2.94022 D38 -0.89326 0.00000 0.00000 -0.00000 -0.00000 -0.89326 D39 1.14723 0.00000 0.00000 -0.00000 -0.00000 1.14723 D40 -0.93922 0.00000 0.00000 -0.00000 -0.00000 -0.93922 D41 -3.03941 -0.00000 0.00000 -0.00000 -0.00000 -3.03941 D42 -3.08904 -0.00000 0.00000 -0.00000 -0.00000 -3.08904 D43 1.10770 -0.00000 0.00000 -0.00000 -0.00000 1.10770 D44 -0.99249 -0.00000 0.00000 -0.00000 -0.00000 -0.99249 D45 -0.97842 0.00000 0.00000 -0.00000 -0.00000 -0.97842 D46 -3.06487 0.00000 0.00000 -0.00000 -0.00000 -3.06487 D47 1.11812 -0.00000 0.00000 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0.00000 3.13294 D84 -0.00729 0.00000 0.00000 0.00000 0.00000 -0.00729 D85 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D86 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D87 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D88 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D89 -3.09381 0.00000 0.00000 0.00001 0.00001 -3.09379 D90 0.04831 0.00000 0.00000 0.00001 0.00001 0.04832 D91 0.04905 0.00000 0.00000 0.00001 0.00001 0.04906 D92 -3.09203 0.00000 0.00000 0.00001 0.00001 -3.09201 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D102 0.00580 0.00000 0.00000 0.00000 0.00000 0.00580 D103 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D104 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D105 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D106 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D107 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D108 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D109 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D110 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D111 3.13709 0.00000 0.00000 -0.00000 -0.00000 3.13709 D112 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D113 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D114 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D115 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D119 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D120 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D121 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D124 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.907312D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779441 2.571809 2 9 0 -3.577807 -1.140206 1.742694 3 9 0 -7.049389 -1.128021 -1.421140 4 8 0 -0.882507 0.274772 -1.279516 5 7 0 -2.122598 2.064598 0.712732 6 7 0 1.551616 -1.020554 0.240177 7 7 0 -1.799611 2.771095 -0.407033 8 7 0 -3.447868 3.818553 0.735172 9 7 0 8.668364 0.996685 -1.656964 10 6 0 -1.573773 -0.217351 -0.145963 11 6 0 -0.893148 -1.575370 0.259523 12 6 0 -1.443532 0.809638 1.014992 13 6 0 -3.058534 -0.466843 -0.481551 14 6 0 -0.817721 -2.546388 -0.933254 15 6 0 0.479934 -1.401384 0.869937 16 6 0 -3.987575 -0.911355 0.464641 17 6 0 -3.547675 -0.258866 -1.777341 18 6 0 2.666124 -0.992170 1.062168 19 6 0 -5.327018 -1.141144 0.183689 20 6 0 -4.884569 -0.475334 -2.111666 21 6 0 -3.105489 2.705688 1.374056 22 6 0 2.426391 -1.373053 2.361350 23 6 0 -5.751934 -0.913071 -1.119510 24 6 0 3.961225 -0.571640 0.497036 25 6 0 -2.625630 3.807888 -0.346906 26 6 0 5.140509 -0.575940 1.265069 27 6 0 4.033301 -0.152267 -0.843792 28 6 0 6.350553 -0.174249 0.717581 29 6 0 5.238600 0.251395 -1.402777 30 6 0 6.408773 0.243740 -0.624367 31 6 0 7.654738 0.658798 -1.193863 32 1 0 -1.532600 -2.017241 1.027986 33 1 0 -0.385136 1.023935 1.175864 34 1 0 -1.874894 0.421363 1.936495 35 1 0 -0.168853 -2.144757 -1.712551 36 1 0 -1.810795 -2.717762 -1.355452 37 1 0 -0.414504 -3.508054 -0.604947 38 1 0 -1.073015 1.232089 -1.346812 39 1 0 -2.850953 0.074868 -2.536436 40 1 0 -6.007257 -1.483920 0.953537 41 1 0 -5.250436 -0.310823 -3.118514 42 1 0 -3.527343 2.336505 2.298003 43 1 0 3.115915 -1.435738 3.190012 44 1 0 -2.627052 4.576914 -1.106895 45 1 0 5.119629 -0.898235 2.300199 46 1 0 3.128919 -0.146614 -1.439782 47 1 0 7.251671 -0.183120 1.320688 48 1 0 5.280161 0.573202 -2.437601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466621 0.000000 3 F 8.799040 4.697008 0.000000 4 O 4.665271 4.289587 6.326004 0.000000 5 N 5.154366 3.667318 6.246559 2.951330 0.000000 6 N 2.575295 5.346293 8.760640 3.148379 4.820924 7 N 6.012900 4.804329 6.617529 2.798916 1.362839 8 N 7.242505 5.061746 6.487621 4.816474 2.198455 9 N 9.384148 12.887695 15.862464 9.585550 11.099584 10 C 3.910679 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741914 2.981035 6.412090 2.421899 1.458567 13 C 5.065635 2.381245 4.152940 2.433482 2.951352 14 C 3.921318 4.093424 6.409641 2.843069 5.066869 15 C 1.766412 4.158748 7.874927 3.047276 4.337155 16 C 5.270188 1.361507 3.602475 3.753722 3.520792 17 C 6.310399 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028782 4.436373 5.691906 19 C 6.573870 2.343126 2.354190 4.888708 4.563439 20 C 7.452942 4.123806 2.364165 4.155916 4.696483 21 C 6.043752 3.892284 6.169667 4.229945 1.347004 22 C 1.723862 6.040476 10.205768 5.188452 5.935376 23 C 7.539157 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662371 11.190290 5.228220 6.633941 25 C 7.157469 5.454970 6.714673 4.048598 2.101175 26 C 4.722967 8.749603 12.494565 6.593584 7.747919 27 C 4.999981 8.099067 11.140532 4.953522 6.725499 28 C 6.100823 10.027774 13.603024 7.517125 8.763946 29 C 6.319826 9.463591 12.365185 6.122392 7.870852 30 C 6.794695 10.356160 13.551336 7.320720 8.825398 31 C 8.222057 11.748610 14.814039 8.546307 10.060203 32 H 2.777785 2.337278 6.101139 3.316701 4.136290 33 H 3.336013 3.898455 7.469111 2.614864 2.077558 34 H 3.494706 2.318613 6.360008 3.368834 2.063777 35 H 4.400015 4.956693 6.961354 2.559481 5.236199 36 H 4.789091 3.899939 5.474894 3.134126 5.219729 37 H 3.803901 4.596151 7.095944 3.870897 5.975643 38 H 5.272660 4.631070 6.425939 0.978405 2.456911 39 H 6.527121 4.507291 4.507515 2.344054 3.878997 40 H 6.968595 2.577429 2.617593 5.860255 5.266930 41 H 8.409204 5.207390 2.604827 4.775316 5.486751 42 H 5.952725 3.521140 6.183831 4.903523 2.135492 43 H 2.455603 6.854778 11.166505 6.236177 6.769881 44 H 8.089374 6.458294 7.225103 4.645607 3.142809 45 H 4.451788 8.718644 12.727379 7.086321 7.984252 46 H 4.934571 7.489697 10.225531 4.036681 6.091076 47 H 6.796939 10.879875 14.592148 8.551934 9.659128 48 H 7.142921 9.943552 12.487800 6.277634 8.182279 6 7 8 9 10 6 N 0.000000 7 N 5.101588 0.000000 8 N 6.975443 2.262421 0.000000 9 N 7.636524 10.690621 12.668399 0.000000 10 C 3.249968 3.008316 4.536204 10.423933 0.000000 11 C 2.507003 4.489736 5.987257 10.085182 1.572224 12 C 3.594558 2.448726 3.626187 10.460630 1.555469 13 C 4.699039 3.474864 4.471757 11.876180 1.542524 14 C 3.052682 5.432922 7.086169 10.151991 2.572131 15 C 1.300049 4.923064 6.534029 8.898671 2.579089 16 C 5.544812 4.371205 4.768280 12.973612 2.584747 17 C 5.536543 3.756878 4.790409 12.280982 2.561133 18 C 1.385137 6.021918 7.786583 6.883030 4.476232 19 C 6.879923 5.300675 5.332347 14.276871 3.879293 20 C 6.874075 4.791872 5.348463 13.640220 3.859004 21 C 6.071176 2.209495 1.328106 12.277271 3.633286 22 C 2.321392 6.534294 8.006507 7.792607 4.860410 23 C 7.429815 5.449913 5.580038 14.556134 4.346131 24 C 2.464491 6.721491 8.615403 5.408929 5.583473 25 C 6.411544 1.326975 1.359074 11.712105 4.165253 26 C 3.758756 7.884405 9.661914 4.843262 6.870312 27 C 2.843884 6.539087 8.615592 4.844084 5.650706 28 C 4.896320 8.738706 10.580729 3.518778 7.971355 29 C 4.232140 7.541671 9.630689 3.518998 6.943178 30 C 5.092922 8.591410 10.572654 2.595946 8.010151 31 C 6.490362 9.719343 11.703551 1.164503 9.329049 32 H 3.335628 5.005870 6.149023 10.970523 2.149292 33 H 2.967566 2.749340 4.169464 9.486386 2.168150 34 H 4.086268 3.319493 3.931708 11.153665 2.198923 35 H 2.834959 5.341287 7.232174 9.379134 2.853575 36 H 4.090520 5.570204 7.055078 11.122086 2.787669 37 H 3.281389 6.433148 8.042162 10.193032 3.518991 38 H 3.805472 1.944136 4.082203 9.749158 1.947734 39 H 5.319035 3.592953 5.007484 11.589559 2.725975 40 H 7.606586 6.136822 5.891891 15.110989 4.740135 41 H 7.619215 5.362699 5.928903 14.056269 4.728916 42 H 6.426532 3.239004 2.155278 12.890778 4.038760 43 H 3.364660 7.402606 8.758828 7.761413 5.882718 44 H 7.113896 2.106051 2.154545 11.862000 5.001776 45 H 4.121817 8.286675 9.904515 5.642994 7.158837 46 H 2.464533 5.819795 7.981673 5.660366 4.877939 47 H 5.861692 9.676679 11.438372 3.502195 8.946546 48 H 4.859280 7.686164 9.837544 3.502664 7.270006 11 12 13 14 15 11 C 0.000000 12 C 2.561624 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830851 4.512542 17 C 3.595624 3.655987 1.400565 3.660313 4.953288 18 C 3.694967 4.487539 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853456 5.853150 20 C 4.771170 4.823679 2.447805 4.713510 6.206885 21 C 4.946119 2.546769 3.675654 6.175910 5.475165 22 C 3.934203 4.642534 6.244014 4.770261 2.452307 23 C 5.093936 5.107461 2.803661 5.200854 6.559919 24 C 4.962743 5.602464 7.088415 5.365042 3.598182 25 C 5.687594 3.498804 4.298705 6.632433 6.185608 26 C 6.197984 6.732901 8.383728 6.649496 4.749573 27 C 5.245229 5.863108 7.108045 5.410382 4.138064 28 C 7.392169 7.861567 9.489702 7.728936 5.999436 29 C 6.610495 7.127982 8.378959 6.687830 5.526464 30 C 7.576838 8.041544 9.495011 7.752576 6.331706 31 C 8.953781 9.363777 10.795770 9.062212 7.744768 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593089 34 H 2.786217 1.089036 2.834936 4.261528 3.163095 35 H 2.176667 4.218144 3.561041 1.090707 2.764556 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722748 38 H 3.239520 2.427728 2.752695 3.809605 3.776348 39 H 3.791262 3.890162 2.135203 3.684455 4.987735 40 H 5.161796 5.108011 3.433496 5.623176 6.488256 41 H 5.656516 5.730081 3.432543 5.424212 7.066414 42 H 5.137816 2.884391 3.975482 6.451800 5.662990 43 H 4.967882 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100659 7.351549 7.021487 45 H 6.385637 6.902439 8.649080 6.958717 4.881145 46 H 4.594127 5.277087 6.269397 4.646661 3.731805 47 H 8.330816 8.757029 10.470382 8.705192 6.895198 48 H 7.071109 7.562033 8.627958 7.012779 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871087 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832507 4.349184 6.861701 4.598943 5.043241 22 C 6.704449 7.352526 1.374925 8.056758 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956121 7.852018 1.474281 9.310960 9.222942 25 C 4.978429 4.408492 7.282081 5.663210 5.153947 26 C 9.169248 9.210936 2.517340 10.538405 10.578973 27 C 8.162270 7.638984 2.491444 9.468324 9.013339 28 C 10.367458 10.208169 3.789822 11.729688 11.589791 29 C 9.484806 8.809046 3.773598 10.774429 10.173947 30 C 10.516855 10.035578 4.287108 11.844815 11.413532 31 C 11.864209 11.255070 5.718535 13.178142 12.623900 32 H 2.750862 3.875857 4.322178 3.984720 4.844646 33 H 4.150753 4.513164 3.658933 5.485816 5.770664 34 H 2.899294 4.129586 4.835635 4.175035 5.123457 35 H 4.565532 3.870041 4.130934 5.586558 5.018391 36 H 3.363661 3.039887 5.372650 4.149518 3.879231 37 H 4.544634 4.663527 4.312681 5.509719 5.607947 38 H 4.046031 2.921000 4.973095 5.105997 4.245967 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874015 8.687990 1.082999 3.416598 41 H 3.846357 2.168142 8.978545 3.405853 1.083820 42 H 3.757874 4.831644 7.139075 4.450078 5.403117 43 H 7.626414 8.394227 2.219636 8.967045 9.645616 44 H 5.868718 4.968080 7.983561 6.453806 5.624158 45 H 9.290350 9.599858 2.749769 10.661663 10.942001 46 H 7.406494 6.686064 2.681212 8.667619 8.048322 47 H 11.295299 11.235185 4.663543 12.666254 12.615655 48 H 9.824349 8.891511 4.640254 11.059945 10.223864 21 22 23 24 25 21 C 0.000000 22 C 6.943527 0.000000 23 C 5.130006 8.900168 0.000000 24 C 7.838908 2.544336 9.852678 0.000000 25 C 2.099242 7.726559 5.714731 7.954820 0.000000 26 C 8.875666 3.033753 11.155501 1.407340 9.062523 27 C 8.003066 3.787534 9.818639 1.406729 7.763445 28 C 9.906650 4.420198 12.263399 2.432170 9.877368 29 C 9.130069 4.971519 11.055680 2.432768 8.695379 30 C 10.028761 5.233344 12.225636 2.812984 9.715996 31 C 11.250175 6.641052 13.498710 4.244427 10.785178 32 H 4.989970 4.226872 4.861452 5.705592 6.084174 33 H 3.204355 3.880156 6.150062 4.679478 3.884461 34 H 2.654966 4.679902 5.113836 6.092485 4.152840 35 H 6.455833 4.891573 5.748004 4.941104 6.582911 36 H 6.208079 5.794533 4.341101 6.430689 6.653212 37 H 7.054674 4.629021 5.957086 5.383669 7.647135 38 H 3.702102 5.725650 5.152248 5.656570 3.169411 39 H 4.719952 7.344055 3.376299 7.485031 4.333619 40 H 5.113699 8.551062 2.165314 10.020543 6.413252 41 H 5.820938 9.491624 2.147142 9.899238 5.615622 42 H 1.080711 7.015111 5.214206 8.232827 3.158100 43 H 7.691227 1.079839 9.873395 2.951836 8.542291 44 H 3.144123 8.542138 6.317039 8.513847 1.081197 45 H 9.027656 2.735456 11.396733 2.167940 9.441599 46 H 7.410881 4.055404 8.919618 2.150498 7.067341 47 H 10.752619 5.077621 13.250703 3.414145 10.782860 48 H 9.454911 5.912854 11.209527 3.415018 8.794073 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831101 6.161244 8.101671 7.543505 8.420672 33 H 5.753287 4.998504 6.856760 6.234790 7.071544 34 H 7.117676 6.554831 8.336575 7.860116 8.672295 35 H 6.286234 4.731052 7.231258 5.922673 7.081965 36 H 7.731440 6.402892 8.796279 7.649321 8.767342 37 H 6.553810 5.576856 7.656979 6.835757 7.786748 38 H 6.978451 5.314502 7.832552 6.387595 7.581287 39 H 8.873470 7.092925 9.763114 8.170508 9.456588 40 H 11.189021 10.286715 12.429255 11.620363 12.634572 41 H 11.280862 9.559669 12.219543 10.643295 11.935890 42 H 9.202226 8.557347 10.313799 9.740904 10.566282 43 H 2.922950 4.331335 4.262293 5.333471 5.311595 44 H 9.618374 8.172801 10.319867 8.981433 10.032715 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389786 3.253812 0.000000 34 H 10.033415 2.624756 1.777929 0.000000 35 H 8.326916 3.063757 4.293055 4.776094 0.000000 36 H 10.051049 2.499779 4.737126 4.549190 1.775339 37 H 9.100667 2.477726 4.869401 4.902242 1.773615 38 H 8.747899 4.050805 2.623052 3.475685 3.514877 39 H 10.607215 4.338211 4.556551 4.591281 3.577594 40 H 13.994738 4.506943 6.160115 4.655399 6.452263 41 H 13.083882 5.824743 6.625286 6.122377 5.582341 42 H 11.834136 4.954498 3.585457 2.555200 6.888084 43 H 6.648786 5.159573 4.729074 5.470677 5.943697 44 H 11.003382 7.017010 4.781301 5.205437 7.182647 45 H 4.589074 6.864608 5.938123 7.127200 6.754555 46 H 4.603499 5.596328 4.534355 6.063002 3.865524 47 H 2.682211 8.978479 7.732966 9.167268 8.253044 48 H 2.681945 8.070588 6.734677 8.387525 6.132271 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018173 4.842824 0.000000 39 H 3.205531 4.743865 2.432165 0.000000 40 H 4.946119 6.148567 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499018 4.304710 42 H 6.468375 7.230197 4.530798 5.379991 4.749022 43 H 6.824757 5.582120 6.726604 8.407000 9.393425 44 H 7.344410 8.397263 3.696004 4.728863 7.239122 45 H 8.043957 6.773305 7.495853 9.373908 11.223374 46 H 5.569443 4.955005 4.423315 6.083632 9.538663 47 H 9.783375 8.575167 8.855437 10.816976 13.327643 48 H 7.891967 7.241856 6.479722 8.146970 11.964003 41 42 43 44 45 41 H 0.000000 42 H 6.270251 0.000000 43 H 10.538442 7.691448 0.000000 44 H 5.900740 4.174122 9.359330 0.000000 45 H 11.715193 9.232209 2.257331 10.079515 0.000000 46 H 8.547439 8.027624 4.805934 7.453438 4.302943 47 H 13.267460 11.112641 4.708279 11.231217 2.452842 48 H 10.589552 10.154177 6.355299 8.962393 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690293 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1924620283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3374 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1651 1449. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003374 -0.000002286 2 9 0.000000466 -0.000002911 -0.000000677 3 9 -0.000000052 0.000000846 -0.000000207 4 8 -0.000000228 0.000001484 0.000000619 5 7 -0.000000258 -0.000001337 0.000003383 6 7 0.000000142 -0.000000120 -0.000001477 7 7 -0.000000411 0.000000364 0.000003877 8 7 -0.000000322 -0.000001719 0.000005815 9 7 -0.000000484 0.000003479 0.000000041 10 6 0.000000009 -0.000000034 0.000000102 11 6 0.000000285 -0.000000556 -0.000001877 12 6 0.000000102 -0.000001685 0.000001458 13 6 0.000000047 0.000000211 -0.000000003 14 6 0.000000207 0.000001130 -0.000003169 15 6 0.000000374 -0.000001052 -0.000001940 16 6 0.000000180 -0.000001242 -0.000000445 17 6 -0.000000435 0.000001840 0.000000217 18 6 0.000000397 -0.000001068 -0.000001579 19 6 0.000000014 -0.000001058 -0.000000638 20 6 -0.000000250 0.000002076 0.000000385 21 6 -0.000000349 -0.000002097 0.000004282 22 6 0.000000516 -0.000002811 -0.000002157 23 6 0.000000026 0.000000638 -0.000000121 24 6 0.000000143 -0.000000107 -0.000001305 25 6 -0.000000724 0.000000103 0.000005793 26 6 0.000000295 -0.000000934 -0.000001529 27 6 -0.000000150 0.000001709 -0.000000753 28 6 0.000000079 -0.000000063 -0.000001095 29 6 -0.000000332 0.000002636 -0.000000435 30 6 -0.000000169 0.000001757 -0.000000578 31 6 -0.000000179 0.000002765 -0.000000357 32 1 0.000000458 -0.000001637 -0.000002313 33 1 0.000000051 -0.000001624 0.000001572 34 1 0.000000223 -0.000002904 0.000001018 35 1 0.000000021 0.000002252 -0.000002717 36 1 0.000000156 0.000001531 -0.000003214 37 1 0.000000406 0.000000734 -0.000004507 38 1 -0.000000444 0.000001671 0.000001989 39 1 -0.000000429 0.000002951 0.000000725 40 1 0.000000404 -0.000002192 -0.000000831 41 1 -0.000000479 0.000003377 0.000000609 42 1 0.000000048 -0.000003634 0.000003827 43 1 0.000000738 -0.000003824 -0.000002334 44 1 -0.000000863 0.000001051 0.000006702 45 1 0.000000513 -0.000002329 -0.000001935 46 1 -0.000000215 0.000002372 -0.000000601 47 1 0.000000246 -0.000000700 -0.000001328 48 1 -0.000000498 0.000004034 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000001828 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 0.000000035 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 21 25 Trust test= 0.00D+00 RLast= 2.49D-05 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00238 0.00294 0.00351 0.00519 Eigenvalues --- 0.00715 0.00961 0.01383 0.01412 0.01466 Eigenvalues --- 0.01719 0.01741 0.01859 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02249 0.02399 Eigenvalues --- 0.02443 0.02518 0.02903 0.03750 0.04012 Eigenvalues --- 0.04809 0.04933 0.05299 0.05506 0.05581 Eigenvalues --- 0.05617 0.05706 0.05850 0.06146 0.06982 Eigenvalues --- 0.07957 0.08241 0.08280 0.09410 0.12696 Eigenvalues --- 0.14509 0.15420 0.15713 0.15960 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16021 0.16068 0.16128 0.16258 0.17121 Eigenvalues --- 0.17847 0.19044 0.19693 0.20384 0.21995 Eigenvalues --- 0.22406 0.22734 0.23026 0.23863 0.23998 Eigenvalues --- 0.24133 0.24290 0.24809 0.24980 0.24997 Eigenvalues --- 0.25090 0.25536 0.25751 0.25909 0.26472 Eigenvalues --- 0.26691 0.27413 0.28508 0.28767 0.30514 Eigenvalues --- 0.31343 0.31810 0.32987 0.34252 0.34430 Eigenvalues --- 0.34538 0.34663 0.34692 0.34838 0.35092 Eigenvalues --- 0.35312 0.35436 0.35465 0.35532 0.35536 Eigenvalues --- 0.35626 0.35650 0.35732 0.35920 0.36118 Eigenvalues --- 0.36210 0.40677 0.40988 0.41158 0.41278 Eigenvalues --- 0.41956 0.42488 0.43982 0.44491 0.45154 Eigenvalues --- 0.45652 0.46144 0.46375 0.46844 0.47112 Eigenvalues --- 0.47250 0.48015 0.48480 0.49177 0.50679 Eigenvalues --- 0.51334 0.53320 0.53670 0.54596 0.59341 Eigenvalues --- 0.63167 0.64163 1.25647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.89066473D-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= 3.54316039D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 0.00000 0.00000 3.33803 R2 3.25763 -0.00000 0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 0.00000 0.00000 0.00000 0.00000 2.57288 R4 2.54978 -0.00000 0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 -0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 0.00000 0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R10 2.45674 -0.00000 0.00000 0.00000 0.00000 2.45674 R11 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 0.00000 0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 -0.00000 0.00000 0.00000 0.00000 2.56828 R15 2.20059 -0.00000 0.00000 0.00000 0.00000 2.20059 R16 2.97107 0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 0.00000 0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R24 2.64291 0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06114 -0.00000 0.00000 0.00000 0.00000 2.06114 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59823 -0.00000 0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 -0.00000 0.00000 0.00000 0.00000 2.62414 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65949 -0.00000 0.00000 0.00000 0.00000 2.65949 R41 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 0.00000 0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R50 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70503 0.00000 0.00000 0.00000 0.00000 2.70503 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87556 A3 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A4 1.90667 -0.00000 0.00000 -0.00000 -0.00000 1.90667 A5 2.27507 -0.00000 0.00000 0.00000 0.00000 2.27507 A6 1.96255 0.00000 0.00000 0.00000 0.00000 1.96256 A7 1.79290 -0.00000 0.00000 0.00000 0.00000 1.79290 A8 1.79309 0.00000 0.00000 0.00000 0.00000 1.79309 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A14 1.92812 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A15 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A16 1.97978 -0.00000 0.00000 -0.00000 -0.00000 1.97978 A17 1.85173 0.00000 0.00000 -0.00000 -0.00000 1.85173 A18 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A19 1.89475 -0.00000 0.00000 -0.00000 -0.00000 1.89475 A20 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88913 -0.00000 0.00000 -0.00000 -0.00000 1.88913 A23 1.87308 -0.00000 0.00000 0.00000 0.00000 1.87308 A24 1.89731 0.00000 0.00000 -0.00000 -0.00000 1.89730 A25 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A26 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A27 2.14555 0.00000 0.00000 0.00000 0.00000 2.14555 A28 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91786 -0.00000 0.00000 0.00000 0.00000 1.91786 A33 1.89904 0.00000 0.00000 -0.00000 -0.00000 1.89904 A34 1.89554 0.00000 0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10638 0.00000 0.00000 -0.00000 -0.00000 2.10638 A38 2.19750 0.00000 0.00000 0.00000 0.00000 2.19750 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 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0.00000 0.00000 0.00001 0.00001 3.13973 D120 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00147 D121 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00061 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D124 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000516 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.221433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764385 -1.779438 2.571794 2 9 0 -3.577806 -1.140236 1.742679 3 9 0 -7.049387 -1.128010 -1.421157 4 8 0 -0.882509 0.274800 -1.279504 5 7 0 -2.122608 2.064591 0.712768 6 7 0 1.551619 -1.020553 0.240164 7 7 0 -1.799624 2.771106 -0.406986 8 7 0 -3.447889 3.818538 0.735230 9 7 0 8.668383 0.996636 -1.656976 10 6 0 -1.573774 -0.217342 -0.145961 11 6 0 -0.893145 -1.575366 0.259505 12 6 0 -1.443538 0.809629 1.015010 13 6 0 -3.058534 -0.466834 -0.481554 14 6 0 -0.817717 -2.546367 -0.933285 15 6 0 0.479937 -1.401384 0.869920 16 6 0 -3.987574 -0.911364 0.464630 17 6 0 -3.547675 -0.258837 -1.777341 18 6 0 2.666125 -0.992166 1.062159 19 6 0 -5.327017 -1.141153 0.183673 20 6 0 -4.884568 -0.475303 -2.111670 21 6 0 -3.105505 2.705666 1.374099 22 6 0 2.426389 -1.373050 2.361339 23 6 0 -5.751933 -0.913060 -1.119522 24 6 0 3.961228 -0.571641 0.497028 25 6 0 -2.625647 3.807894 -0.346845 26 6 0 5.140485 -0.575803 1.265106 27 6 0 4.033336 -0.152412 -0.843842 28 6 0 6.350532 -0.174125 0.717617 29 6 0 5.238639 0.251237 -1.402829 30 6 0 6.408785 0.243715 -0.624376 31 6 0 7.654754 0.658759 -1.193874 32 1 0 -1.532595 -2.017250 1.027962 33 1 0 -0.385142 1.023928 1.175885 34 1 0 -1.874899 0.421339 1.936508 35 1 0 -0.168853 -2.144723 -1.712578 36 1 0 -1.810792 -2.717738 -1.355484 37 1 0 -0.414497 -3.508036 -0.604993 38 1 0 -1.073020 1.232117 -1.346786 39 1 0 -2.850954 0.074911 -2.536430 40 1 0 -6.007255 -1.483945 0.953515 41 1 0 -5.250435 -0.310778 -3.118516 42 1 0 -3.527359 2.336466 2.298040 43 1 0 3.115911 -1.435744 3.190002 44 1 0 -2.627072 4.576932 -1.106823 45 1 0 5.119580 -0.897972 2.300275 46 1 0 3.128977 -0.146862 -1.439867 47 1 0 7.251628 -0.182888 1.320759 48 1 0 5.280224 0.572929 -2.437688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466613 0.000000 3 F 8.799037 4.697008 0.000000 4 O 4.665260 4.289586 6.326004 0.000000 5 N 5.154344 3.667319 6.246557 2.951330 0.000000 6 N 2.575295 5.346296 8.760641 3.148382 4.820935 7 N 6.012879 4.804330 6.617526 2.798916 1.362839 8 N 7.242483 5.061746 6.487614 4.816473 2.198455 9 N 9.384149 12.887708 15.862472 9.585565 11.099626 10 C 3.910668 2.904279 5.695416 1.415971 2.499171 11 C 2.852321 3.097829 6.397192 2.406612 3.868632 12 C 3.741893 2.981036 6.412089 2.421898 1.458567 13 C 5.065627 2.381245 4.152940 2.433482 2.951351 14 C 3.921328 4.093419 6.409638 2.843071 5.066869 15 C 1.766412 4.158748 7.874927 3.047274 4.337156 16 C 5.270181 1.361507 3.602475 3.753721 3.520792 17 C 6.310393 3.628817 3.625509 2.763281 3.691852 18 C 2.552531 6.282652 10.028783 4.436371 5.691907 19 C 6.573866 2.343126 2.354190 4.888708 4.563438 20 C 7.452937 4.123806 2.364165 4.155916 4.696481 21 C 6.043730 3.892284 6.169661 4.229944 1.347004 22 C 1.723861 6.040472 10.205765 5.188444 5.935363 23 C 7.539153 3.601477 1.349286 5.014768 5.039413 24 C 3.997904 7.662375 11.190291 5.228223 6.633953 25 C 7.157448 5.454971 6.714667 4.048597 2.101175 26 C 4.722967 8.749586 12.494555 6.593559 7.747857 27 C 4.999983 8.099097 11.140549 4.953569 6.725607 28 C 6.100823 10.027762 13.603017 7.517108 8.763902 29 C 6.319827 9.463621 12.365203 6.122435 7.870957 30 C 6.794696 10.356171 13.551342 7.320732 8.825430 31 C 8.222058 11.748623 14.814046 8.546321 10.060242 32 H 2.777785 2.337276 6.101141 3.316701 4.136289 33 H 3.335990 3.898456 7.469111 2.614862 2.077558 34 H 3.494685 2.318615 6.360009 3.368835 2.063777 35 H 4.400025 4.956689 6.961349 2.559482 5.236200 36 H 4.789098 3.899931 5.474890 3.134130 5.219728 37 H 3.803918 4.596147 7.095943 3.870898 5.975643 38 H 5.272646 4.631070 6.425938 0.978405 2.456911 39 H 6.527116 4.507291 4.507515 2.344055 3.878995 40 H 6.968591 2.577429 2.617593 5.860255 5.266929 41 H 8.409200 5.207390 2.604827 4.775316 5.486748 42 H 5.952703 3.521140 6.183825 4.903521 2.135492 43 H 2.455602 6.854773 11.166502 6.236169 6.769869 44 H 8.089354 6.458294 7.225097 4.645606 3.142810 45 H 4.451789 8.718608 12.727361 7.086274 7.984124 46 H 4.934574 7.489748 10.225560 4.036772 6.091265 47 H 6.796939 10.879851 14.592134 8.551901 9.659043 48 H 7.142923 9.943596 12.487827 6.277702 8.182442 6 7 8 9 10 6 N 0.000000 7 N 5.101599 0.000000 8 N 6.975455 2.262421 0.000000 9 N 7.636525 10.690668 12.668458 0.000000 10 C 3.249973 3.008316 4.536203 10.423948 0.000000 11 C 2.507003 4.489736 5.987256 10.085183 1.572224 12 C 3.594568 2.448727 3.626187 10.460661 1.555469 13 C 4.699042 3.474862 4.471753 11.876192 1.542524 14 C 3.052679 5.432922 7.086167 10.151980 2.572131 15 C 1.300050 4.923064 6.534030 8.898671 2.579089 16 C 5.544815 4.371204 4.768277 12.973624 2.584747 17 C 5.536546 3.756874 4.790403 12.280992 2.561133 18 C 1.385137 6.021919 7.786586 6.883031 4.476232 19 C 6.879925 5.300674 5.332343 14.276881 3.879293 20 C 6.874076 4.791868 5.348455 13.640228 3.859004 21 C 6.071188 2.209495 1.328106 12.277322 3.633284 22 C 2.321392 6.534282 8.006494 7.792609 4.860403 23 C 7.429817 5.449911 5.580031 14.556143 4.346130 24 C 2.464491 6.721504 8.615418 5.408930 5.583477 25 C 6.411555 1.326975 1.359074 11.712162 4.165252 26 C 3.758759 7.884339 9.661841 4.843262 6.870290 27 C 2.843881 6.539207 8.615721 4.844084 5.650748 28 C 4.896322 8.738659 10.580677 3.518779 7.971341 29 C 4.232138 7.541790 9.630821 3.518999 6.943217 30 C 5.092923 8.591446 10.572696 2.595946 8.010163 31 C 6.490363 9.719386 11.703603 1.164503 9.329063 32 H 3.335628 5.005869 6.149021 10.970522 2.149292 33 H 2.967578 2.749340 4.169465 9.486420 2.168150 34 H 4.086277 3.319493 3.931708 11.153693 2.198924 35 H 2.834958 5.341288 7.232173 9.379124 2.853575 36 H 4.090518 5.570204 7.055074 11.122076 2.787669 37 H 3.281383 6.433148 8.042161 10.193010 3.518991 38 H 3.805478 1.944136 4.082202 9.749185 1.947734 39 H 5.319038 3.592950 5.007478 11.589570 2.725976 40 H 7.606588 6.136821 5.891887 15.110999 4.740135 41 H 7.619216 5.362694 5.928894 14.056276 4.728915 42 H 6.426543 3.239003 2.155278 12.890827 4.038758 43 H 3.364660 7.402594 8.758816 7.761418 5.882712 44 H 7.113907 2.106051 2.154545 11.862061 5.001775 45 H 4.121823 8.286541 9.904360 5.642993 7.158793 46 H 2.464527 5.820007 7.981893 5.660366 4.878015 47 H 5.861695 9.676587 11.438265 3.502196 8.946518 48 H 4.859277 7.686350 9.837751 3.502664 7.270065 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090272 0.000000 15 C 1.512690 2.934175 3.901364 2.499288 0.000000 16 C 3.171508 3.120394 1.398566 3.830848 4.512542 17 C 3.595625 3.655986 1.400566 3.660313 4.953288 18 C 3.694967 4.487540 5.952373 4.305171 2.232451 19 C 4.455728 4.424713 2.458302 4.853453 5.853150 20 C 4.771170 4.823678 2.447805 4.713509 6.206885 21 C 4.946119 2.546769 3.675650 6.175908 5.475166 22 C 3.934202 4.642523 6.244009 4.770267 2.452307 23 C 5.093936 5.107460 2.803661 5.200852 6.559919 24 C 4.962744 5.602473 7.088418 5.365041 3.598182 25 C 5.687594 3.498804 4.298702 6.632432 6.185608 26 C 6.197988 6.732854 8.383711 6.649528 4.749575 27 C 5.245226 5.863191 7.108076 5.410337 4.138063 28 C 7.392172 7.861536 9.489690 7.728959 5.999438 29 C 6.610493 7.128060 8.378989 6.687788 5.526463 30 C 7.576839 8.041568 9.495020 7.752568 6.331707 31 C 8.953782 9.363805 10.795782 9.062202 7.744769 32 H 1.093016 2.828310 2.647814 2.153487 2.110581 33 H 2.802525 1.091790 3.480876 4.169259 2.593089 34 H 2.786218 1.089036 2.834937 4.261528 3.163096 35 H 2.176667 4.218146 3.561038 1.090707 2.764558 36 H 2.180660 4.265728 2.717937 1.092620 3.454367 37 H 2.170638 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752694 3.809607 3.776346 39 H 3.791264 3.890162 2.135203 3.684457 4.987735 40 H 5.161795 5.108011 3.433496 5.623171 6.488256 41 H 5.656517 5.730079 3.432542 5.424212 7.066413 42 H 5.137815 2.884390 3.975478 6.451797 5.662991 43 H 4.967881 5.528188 7.248647 5.805894 3.511740 44 H 6.536370 4.482801 5.100656 7.351549 7.021487 45 H 6.385645 6.902341 8.649046 6.958779 4.881150 46 H 4.594122 5.277233 6.269453 4.646573 3.731803 47 H 8.330821 8.756967 10.470358 8.705233 6.895200 48 H 7.071104 7.562151 8.628004 7.012712 6.154750 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871087 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762620 1.394961 8.206906 2.430580 0.000000 21 C 3.832504 4.349179 6.861704 4.598940 5.043235 22 C 6.704445 7.352522 1.374925 8.056755 8.617648 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956125 7.852021 1.474281 9.310963 9.222944 25 C 4.978427 4.408487 7.282083 5.663207 5.153941 26 C 9.169233 9.210921 2.517340 10.538392 10.578960 27 C 8.162298 7.639010 2.491444 9.468348 9.013360 28 C 10.367447 10.208158 3.789822 11.729680 11.589782 29 C 9.484833 8.809072 3.773598 10.774452 10.173969 30 C 10.516864 10.035585 4.287109 11.844824 11.413538 31 C 11.864221 11.255080 5.718536 13.178152 12.623907 32 H 2.750863 3.875859 4.322178 3.984721 4.844648 33 H 4.150753 4.513163 3.658934 5.485817 5.770662 34 H 2.899296 4.129587 4.835637 4.175037 5.123458 35 H 4.565528 3.870038 4.130939 5.586553 5.018387 36 H 3.363655 3.039888 5.372652 4.149513 3.879230 37 H 4.544631 4.663528 4.312683 5.509716 5.607947 38 H 4.046031 2.920999 4.973093 5.105997 4.245966 39 H 3.357232 1.083063 6.672830 3.874101 2.149126 40 H 2.155451 3.874016 8.687991 1.082999 3.416598 41 H 3.846356 2.168142 8.978544 3.405853 1.083820 42 H 3.757871 4.831639 7.139078 4.450074 5.403111 43 H 7.626410 8.394223 2.219636 8.967041 9.645612 44 H 5.868716 4.968074 7.983562 6.453804 5.624152 45 H 9.290319 9.599830 2.749771 10.661638 10.941978 46 H 7.406542 6.686113 2.681212 8.667659 8.048359 47 H 11.295277 11.235164 4.663543 12.666236 12.615638 48 H 9.824391 8.891552 4.640254 11.059981 10.223897 21 22 23 24 25 21 C 0.000000 22 C 6.943516 0.000000 23 C 5.130000 8.900165 0.000000 24 C 7.838922 2.544336 9.852680 0.000000 25 C 2.099243 7.726546 5.714726 7.954834 0.000000 26 C 8.875599 3.033752 11.155490 1.407340 9.062450 27 C 8.003182 3.787536 9.818660 1.406729 7.763575 28 C 9.906604 4.420198 12.263391 2.432170 9.877316 29 C 9.130186 4.971522 11.055701 2.432769 8.695511 30 C 10.028799 5.233346 12.225643 2.812985 9.716036 31 C 11.250221 6.641054 13.498718 4.244428 10.785229 32 H 4.989968 4.226872 4.861454 5.705592 6.084173 33 H 3.204357 3.880143 6.150061 4.679490 3.884462 34 H 2.654966 4.679892 5.113837 6.092494 4.152841 35 H 6.455832 4.891581 5.747999 4.941105 6.582911 36 H 6.208076 5.794537 4.341098 6.430689 6.653211 37 H 7.054673 4.629031 5.957085 5.383664 7.647134 38 H 3.702101 5.725640 5.152247 5.656576 3.169410 39 H 4.719947 7.344051 3.376298 7.485034 4.333614 40 H 5.113696 8.551059 2.165314 10.020546 6.413249 41 H 5.820931 9.491620 2.147142 9.899239 5.615614 42 H 1.080711 7.015100 5.214200 8.232841 3.158101 43 H 7.691215 1.079839 9.873391 2.951837 8.542279 44 H 3.144123 8.542125 6.317034 8.513861 1.081197 45 H 9.027514 2.735453 11.396711 2.167941 9.441449 46 H 7.411078 4.055408 8.919654 2.150498 7.067566 47 H 10.752524 5.077620 13.250687 3.414145 10.782755 48 H 9.455090 5.912857 11.209559 3.415018 8.794284 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727625 2.459367 2.459136 1.431443 32 H 6.831106 6.161239 8.101674 7.543500 8.420671 33 H 5.753230 4.998603 6.856723 6.234881 7.071571 34 H 7.117632 6.554905 8.336545 7.860186 8.672318 35 H 6.286270 4.731004 7.231285 5.922629 7.081959 36 H 7.731470 6.402852 8.796302 7.649283 8.767336 37 H 6.553860 5.576781 7.657015 6.835687 7.786731 38 H 6.978410 5.314579 7.832522 6.387669 7.581307 39 H 8.873455 7.092953 9.763103 8.170536 9.456596 40 H 11.189009 10.286737 12.429247 11.620385 12.634579 41 H 11.280851 9.559687 12.219534 10.643313 11.935895 42 H 9.202162 8.557456 10.313755 9.741013 10.566318 43 H 2.922948 4.331341 4.262293 5.333477 5.311599 44 H 9.618298 8.172936 10.319811 8.981574 10.032758 45 H 1.084345 3.408996 2.131667 3.879154 3.393977 46 H 3.398093 1.083117 3.877357 2.147215 3.402164 47 H 2.148116 3.878637 1.084357 3.414457 2.162388 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389818 3.253811 0.000000 34 H 10.033441 2.624755 1.777930 0.000000 35 H 8.326908 3.063757 4.293058 4.776096 0.000000 36 H 10.051041 2.499778 4.737126 4.549189 1.775339 37 H 9.100647 2.477727 4.869402 4.902242 1.773615 38 H 8.747923 4.050805 2.623050 3.475686 3.514878 39 H 10.607226 4.338214 4.556550 4.591282 3.577593 40 H 13.994747 4.506943 6.160116 4.655400 6.452257 41 H 13.083889 5.824745 6.625284 6.122377 5.582337 42 H 11.834180 4.954495 3.585458 2.555199 6.888082 43 H 6.648790 5.159571 4.729062 5.470666 5.943704 44 H 11.003436 7.017009 4.781302 5.205438 7.182647 45 H 4.589074 6.864619 5.938006 7.127106 6.754620 46 H 4.603499 5.596319 4.534528 6.063128 3.865423 47 H 2.682212 8.978485 7.732894 9.167209 8.253088 48 H 2.681945 8.070581 6.734812 8.387631 6.132199 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018176 4.842825 0.000000 39 H 3.205536 4.743868 2.432165 0.000000 40 H 4.946111 6.148563 6.083999 4.957014 0.000000 41 H 4.553337 6.318746 4.792738 2.499017 4.304710 42 H 6.468370 7.230194 4.530797 5.379986 4.749018 43 H 6.824760 5.582128 6.726595 8.406996 9.393421 44 H 7.344409 8.397263 3.696004 4.728857 7.239120 45 H 8.044015 6.773405 7.495774 9.373880 11.223350 46 H 5.569366 4.954867 4.423463 6.083683 9.538700 47 H 9.783414 8.575231 8.855382 10.816955 13.327625 48 H 7.891906 7.241747 6.479839 8.147014 11.964037 41 42 43 44 45 41 H 0.000000 42 H 6.270244 0.000000 43 H 10.538438 7.691437 0.000000 44 H 5.900732 4.174122 9.359318 0.000000 45 H 11.715173 9.232071 2.257322 10.079360 0.000000 46 H 8.547471 8.027806 4.805941 7.453673 4.302944 47 H 13.267444 11.112550 4.708277 11.231106 2.452840 48 H 10.589582 10.154344 6.355306 8.962621 4.963632 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690298 0.0620676 0.0589344 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1921091628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= 0.000000 -0.000003 0.000000 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3284 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3086 375. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003586 -0.000002489 2 9 0.000000296 -0.000002815 -0.000001112 3 9 -0.000000219 0.000000826 -0.000000254 4 8 -0.000000224 0.000001503 0.000000559 5 7 -0.000000312 -0.000001346 0.000003026 6 7 0.000000021 -0.000000376 -0.000001309 7 7 -0.000000354 0.000000249 0.000004289 8 7 -0.000000454 -0.000001308 0.000005608 9 7 -0.000000498 0.000003473 0.000000065 10 6 0.000000038 -0.000000036 0.000000270 11 6 0.000000154 -0.000000402 -0.000001767 12 6 0.000000060 -0.000001402 0.000001397 13 6 -0.000000287 0.000000076 -0.000000083 14 6 0.000000248 0.000000980 -0.000003285 15 6 0.000000470 -0.000000762 -0.000001910 16 6 0.000000286 -0.000001302 -0.000000204 17 6 -0.000000103 0.000001863 0.000000510 18 6 0.000000222 -0.000001095 -0.000001689 19 6 0.000000444 -0.000001024 -0.000000330 20 6 -0.000000380 0.000002083 0.000000180 21 6 0.000000126 -0.000002482 0.000004341 22 6 0.000000650 -0.000002647 -0.000001998 23 6 -0.000000073 0.000000608 -0.000000122 24 6 0.000000245 -0.000000130 -0.000001300 25 6 -0.000000814 -0.000000061 0.000005857 26 6 0.000000351 -0.000000947 -0.000001518 27 6 -0.000000162 0.000001785 -0.000000948 28 6 0.000000042 -0.000000138 -0.000001046 29 6 -0.000000314 0.000002639 -0.000000291 30 6 -0.000000166 0.000001790 -0.000000703 31 6 -0.000000245 0.000002760 -0.000000360 32 1 0.000000558 -0.000001628 -0.000002358 33 1 -0.000000039 -0.000001626 0.000001611 34 1 0.000000236 -0.000002882 0.000000908 35 1 0.000000015 0.000002280 -0.000002685 36 1 0.000000203 0.000001532 -0.000003191 37 1 0.000000382 0.000000740 -0.000004509 38 1 -0.000000404 0.000001636 0.000001934 39 1 -0.000000372 0.000002964 0.000000741 40 1 0.000000349 -0.000002199 -0.000000865 41 1 -0.000000553 0.000003381 0.000000528 42 1 -0.000000080 -0.000003606 0.000003943 43 1 0.000000854 -0.000003780 -0.000002346 44 1 -0.000000869 0.000001050 0.000006692 45 1 0.000000454 -0.000002388 -0.000001893 46 1 -0.000000185 0.000002403 -0.000000557 47 1 0.000000277 -0.000000722 -0.000001315 48 1 -0.000000515 0.000004069 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006692 RMS 0.000001831 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 0.000000071 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 21 26 DE= 8.14D-11 DEPred=-1.22D-11 R=-6.66D+00 Trust test=-6.66D+00 RLast= 2.52D-04 DXMaxT set to 1.87D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00236 0.00291 0.00334 0.00516 Eigenvalues --- 0.00715 0.00961 0.01386 0.01422 0.01467 Eigenvalues --- 0.01717 0.01741 0.01862 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02129 Eigenvalues --- 0.02131 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02249 0.02399 Eigenvalues --- 0.02443 0.02520 0.02901 0.03751 0.03933 Eigenvalues --- 0.04792 0.04890 0.05284 0.05502 0.05539 Eigenvalues --- 0.05616 0.05704 0.05872 0.06156 0.06986 Eigenvalues --- 0.07933 0.08240 0.08282 0.09412 0.12689 Eigenvalues --- 0.14293 0.15332 0.15654 0.15955 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16022 0.16060 0.16134 0.16223 0.17097 Eigenvalues --- 0.17869 0.18968 0.19633 0.20166 0.21986 Eigenvalues --- 0.22411 0.22733 0.22958 0.23829 0.23964 Eigenvalues --- 0.24131 0.24292 0.24798 0.24961 0.24996 Eigenvalues --- 0.25089 0.25524 0.25754 0.25904 0.26298 Eigenvalues --- 0.26586 0.27444 0.28460 0.28727 0.30445 Eigenvalues --- 0.31312 0.31735 0.33168 0.34260 0.34428 Eigenvalues --- 0.34537 0.34671 0.34696 0.34824 0.35074 Eigenvalues --- 0.35323 0.35436 0.35463 0.35534 0.35538 Eigenvalues --- 0.35629 0.35652 0.35725 0.35921 0.36120 Eigenvalues --- 0.36291 0.40642 0.40913 0.41138 0.41198 Eigenvalues --- 0.41948 0.42479 0.43979 0.44273 0.45096 Eigenvalues --- 0.45676 0.46129 0.46316 0.46843 0.47105 Eigenvalues --- 0.47215 0.48016 0.48452 0.49232 0.50465 Eigenvalues --- 0.51244 0.53082 0.53667 0.54603 0.59291 Eigenvalues --- 0.63188 0.64092 1.25533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.04188800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21856 0.78144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 -0.00000 0.00000 -0.00000 3.33803 R2 3.25763 0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 -0.00000 -0.00000 0.00000 -0.00000 2.57288 R4 2.54978 0.00000 0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 0.00000 0.00000 2.67580 R6 1.84892 0.00000 0.00000 0.00000 0.00000 1.84892 R7 2.57539 -0.00000 -0.00000 0.00000 0.00000 2.57539 R8 2.75629 -0.00000 -0.00000 0.00000 -0.00000 2.75629 R9 2.54547 -0.00000 -0.00000 0.00000 -0.00000 2.54547 R10 2.45674 -0.00000 -0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 0.00000 0.00000 0.00000 0.00000 2.50762 R13 2.50976 0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 -0.00000 -0.00000 -0.00000 -0.00000 2.56828 R15 2.20059 -0.00000 -0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 0.00000 -0.00000 0.00000 -0.00000 2.97107 R17 2.93941 0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85857 0.00000 0.00000 0.00000 0.00000 2.85857 R21 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R22 2.06318 -0.00000 -0.00000 0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 -0.00000 0.00000 -0.00000 2.05798 R24 2.64291 -0.00000 0.00000 0.00000 0.00000 2.64291 R25 2.64669 -0.00000 -0.00000 0.00000 -0.00000 2.64669 R26 2.06114 -0.00000 -0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 0.00000 2.63610 R31 2.04669 0.00000 -0.00000 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3.14015 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D119 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D120 -0.00147 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D121 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00062 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D124 -0.00052 -0.00000 -0.00000 0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000402 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-5.695977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764387 -1.779440 2.571805 2 9 0 -3.577807 -1.140212 1.742691 3 9 0 -7.049389 -1.128018 -1.421143 4 8 0 -0.882508 0.274778 -1.279514 5 7 0 -2.122600 2.064596 0.712739 6 7 0 1.551617 -1.020554 0.240174 7 7 0 -1.799615 2.771096 -0.407024 8 7 0 -3.447871 3.818551 0.735186 9 7 0 8.668369 0.996675 -1.656965 10 6 0 -1.573773 -0.217349 -0.145963 11 6 0 -0.893147 -1.575370 0.259518 12 6 0 -1.443533 0.809636 1.014995 13 6 0 -3.058534 -0.466841 -0.481552 14 6 0 -0.817720 -2.546384 -0.933262 15 6 0 0.479935 -1.401384 0.869932 16 6 0 -3.987575 -0.911357 0.464639 17 6 0 -3.547675 -0.258860 -1.777341 18 6 0 2.666124 -0.992169 1.062166 19 6 0 -5.327018 -1.141146 0.183686 20 6 0 -4.884569 -0.475328 -2.111667 21 6 0 -3.105490 2.705684 1.374066 22 6 0 2.426391 -1.373052 2.361348 23 6 0 -5.751934 -0.913068 -1.119512 24 6 0 3.961226 -0.571640 0.497034 25 6 0 -2.625634 3.807890 -0.346892 26 6 0 5.140504 -0.575910 1.265078 27 6 0 4.033309 -0.152299 -0.843803 28 6 0 6.350548 -0.174222 0.717590 29 6 0 5.238609 0.251361 -1.402788 30 6 0 6.408776 0.243735 -0.624368 31 6 0 7.654742 0.658790 -1.193865 32 1 0 -1.532599 -2.017244 1.027980 33 1 0 -0.385137 1.023933 1.175868 34 1 0 -1.874895 0.421357 1.936497 35 1 0 -0.168852 -2.144749 -1.712557 36 1 0 -1.810794 -2.717756 -1.355460 37 1 0 -0.414503 -3.508050 -0.604958 38 1 0 -1.073017 1.232094 -1.346807 39 1 0 -2.850954 0.074876 -2.536435 40 1 0 -6.007257 -1.483925 0.953533 41 1 0 -5.250437 -0.310814 -3.118514 42 1 0 -3.527343 2.336498 2.298013 43 1 0 3.115914 -1.435738 3.190010 44 1 0 -2.627057 4.576918 -1.106880 45 1 0 5.119618 -0.898177 2.300216 46 1 0 3.128932 -0.146669 -1.439801 47 1 0 7.251661 -0.183068 1.320705 48 1 0 5.280175 0.573142 -2.437620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466620 0.000000 3 F 8.799039 4.697008 0.000000 4 O 4.665269 4.289587 6.326004 0.000000 5 N 5.154361 3.667318 6.246558 2.951330 0.000000 6 N 2.575295 5.346294 8.760641 3.148380 4.820927 7 N 6.012896 4.804329 6.617527 2.798916 1.362840 8 N 7.242499 5.061747 6.487622 4.816475 2.198455 9 N 9.384148 12.887698 15.862467 9.585554 11.099593 10 C 3.910676 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097832 6.397192 2.406612 3.868632 12 C 3.741909 2.981035 6.412090 2.421899 1.458567 13 C 5.065633 2.381245 4.152940 2.433482 2.951352 14 C 3.921321 4.093424 6.409641 2.843069 5.066869 15 C 1.766412 4.158748 7.874927 3.047276 4.337156 16 C 5.270186 1.361507 3.602475 3.753722 3.520792 17 C 6.310398 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028783 4.436373 5.691906 19 C 6.573869 2.343126 2.354190 4.888708 4.563438 20 C 7.452941 4.123806 2.364165 4.155916 4.696483 21 C 6.043746 3.892285 6.169668 4.229946 1.347004 22 C 1.723862 6.040475 10.205767 5.188451 5.935373 23 C 7.539156 3.601477 1.349286 5.014768 5.039414 24 C 3.997903 7.662372 11.190290 5.228221 6.633944 25 C 7.157464 5.454971 6.714672 4.048599 2.101175 26 C 4.722967 8.749599 12.494563 6.593579 7.747905 27 C 4.999982 8.099074 11.140536 4.953533 6.725523 28 C 6.100823 10.027771 13.603023 7.517122 8.763936 29 C 6.319826 9.463598 12.365190 6.122402 7.870875 30 C 6.794695 10.356163 13.551338 7.320724 8.825405 31 C 8.222057 11.748613 14.814041 8.546311 10.060211 32 H 2.777785 2.337279 6.101139 3.316701 4.136290 33 H 3.336008 3.898455 7.469111 2.614864 2.077558 34 H 3.494701 2.318613 6.360008 3.368834 2.063777 35 H 4.400017 4.956693 6.961354 2.559481 5.236199 36 H 4.789093 3.899939 5.474894 3.134126 5.219728 37 H 3.803906 4.596151 7.095945 3.870896 5.975643 38 H 5.272657 4.631070 6.425938 0.978405 2.456911 39 H 6.527120 4.507291 4.507515 2.344054 3.878997 40 H 6.968594 2.577429 2.617593 5.860255 5.266929 41 H 8.409203 5.207390 2.604827 4.775316 5.486751 42 H 5.952719 3.521142 6.183834 4.903524 2.135492 43 H 2.455603 6.854777 11.166504 6.236175 6.769877 44 H 8.089370 6.458294 7.225101 4.645607 3.142809 45 H 4.451788 8.718635 12.727375 7.086311 7.984224 46 H 4.934572 7.489709 10.225538 4.036702 6.091118 47 H 6.796939 10.879870 14.592145 8.551927 9.659109 48 H 7.142921 9.943562 12.487808 6.277650 8.182315 6 7 8 9 10 6 N 0.000000 7 N 5.101591 0.000000 8 N 6.975446 2.262421 0.000000 9 N 7.636525 10.690632 12.668410 0.000000 10 C 3.249970 3.008316 4.536205 10.423937 0.000000 11 C 2.507003 4.489736 5.987258 10.085183 1.572224 12 C 3.594560 2.448727 3.626187 10.460636 1.555469 13 C 4.699040 3.474863 4.471758 11.876183 1.542524 14 C 3.052681 5.432922 7.086170 10.151989 2.572131 15 C 1.300049 4.923064 6.534029 8.898671 2.579089 16 C 5.544813 4.371204 4.768281 12.973615 2.584747 17 C 5.536544 3.756876 4.790411 12.280985 2.561133 18 C 1.385137 6.021920 7.786583 6.883030 4.476232 19 C 6.879924 5.300674 5.332348 14.276874 3.879293 20 C 6.874076 4.791870 5.348464 13.640223 3.859004 21 C 6.071178 2.209496 1.328106 12.277280 3.633286 22 C 2.321392 6.534292 8.006503 7.792607 4.860408 23 C 7.429815 5.449911 5.580039 14.556137 4.346131 24 C 2.464491 6.721495 8.615405 5.408930 5.583474 25 C 6.411547 1.326975 1.359074 11.712118 4.165253 26 C 3.758756 7.884391 9.661897 4.843262 6.870307 27 C 2.843883 6.539115 8.615620 4.844084 5.650715 28 C 4.896320 8.738697 10.580716 3.518778 7.971352 29 C 4.232139 7.541698 9.630717 3.518999 6.943187 30 C 5.092922 8.591419 10.572662 2.595946 8.010154 31 C 6.490362 9.719353 11.703561 1.164503 9.329052 32 H 3.335628 5.005870 6.149024 10.970523 2.149292 33 H 2.967569 2.749341 4.169464 9.486393 2.168151 34 H 4.086270 3.319493 3.931708 11.153671 2.198923 35 H 2.834958 5.341287 7.232175 9.379132 2.853575 36 H 4.090519 5.570203 7.055078 11.122084 2.787669 37 H 3.281388 6.433148 8.042163 10.193028 3.518991 38 H 3.805474 1.944136 4.082203 9.749165 1.947734 39 H 5.319036 3.592952 5.007486 11.589563 2.725975 40 H 7.606587 6.136821 5.891891 15.110992 4.740135 41 H 7.619215 5.362697 5.928904 14.056272 4.728916 42 H 6.426534 3.239004 2.155278 12.890786 4.038761 43 H 3.364660 7.402603 8.758823 7.761414 5.882717 44 H 7.113899 2.106051 2.154545 11.862014 5.001776 45 H 4.121818 8.286646 9.904479 5.642994 7.158827 46 H 2.464532 5.819843 7.981722 5.660366 4.877956 47 H 5.861692 9.676659 11.438346 3.502195 8.946540 48 H 4.859280 7.686206 9.837589 3.502664 7.270019 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830851 4.512542 17 C 3.595624 3.655987 1.400565 3.660313 4.953288 18 C 3.694967 4.487539 5.952374 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853457 5.853150 20 C 4.771170 4.823679 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675655 6.175911 5.475165 22 C 3.934203 4.642531 6.244013 4.770263 2.452307 23 C 5.093936 5.107461 2.803661 5.200854 6.559919 24 C 4.962743 5.602466 7.088416 5.365042 3.598182 25 C 5.687594 3.498804 4.298705 6.632433 6.185609 26 C 6.197985 6.732891 8.383725 6.649503 4.749574 27 C 5.245228 5.863126 7.108052 5.410372 4.138064 28 C 7.392169 7.861560 9.489700 7.728941 5.999436 29 C 6.610495 7.127999 8.378966 6.687820 5.526464 30 C 7.576838 8.041549 9.495013 7.752575 6.331706 31 C 8.953781 9.363783 10.795774 9.062210 7.744768 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169259 2.593089 34 H 2.786217 1.089036 2.834936 4.261528 3.163095 35 H 2.176667 4.218144 3.561041 1.090707 2.764556 36 H 2.180660 4.265728 2.717939 1.092620 3.454367 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752694 3.809605 3.776348 39 H 3.791262 3.890162 2.135203 3.684455 4.987735 40 H 5.161796 5.108011 3.433496 5.623176 6.488256 41 H 5.656516 5.730080 3.432543 5.424212 7.066414 42 H 5.137817 2.884391 3.975484 6.451801 5.662990 43 H 4.967882 5.528196 7.248651 5.805891 3.511741 44 H 6.536370 4.482800 5.100659 7.351549 7.021487 45 H 6.385638 6.902417 8.649073 6.958731 4.881146 46 H 4.594126 5.277119 6.269410 4.646641 3.731805 47 H 8.330818 8.757015 10.470377 8.705201 6.895199 48 H 7.071108 7.562059 8.627969 7.012764 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871088 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762621 1.394961 8.206906 2.430580 0.000000 21 C 3.832508 4.349186 6.861700 4.598945 5.043242 22 C 6.704448 7.352525 1.374925 8.056757 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956122 7.852019 1.474281 9.310961 9.222943 25 C 4.978429 4.408492 7.282082 5.663209 5.153947 26 C 9.169245 9.210933 2.517340 10.538402 10.578970 27 C 8.162277 7.638990 2.491444 9.468330 9.013345 28 C 10.367456 10.208167 3.789822 11.729687 11.589790 29 C 9.484812 8.809052 3.773598 10.774435 10.173953 30 C 10.516857 10.035580 4.287108 11.844818 11.413534 31 C 11.864212 11.255074 5.718535 13.178145 12.623902 32 H 2.750863 3.875857 4.322178 3.984721 4.844646 33 H 4.150753 4.513164 3.658933 5.485817 5.770664 34 H 2.899294 4.129586 4.835635 4.175035 5.123457 35 H 4.565532 3.870041 4.130935 5.586558 5.018391 36 H 3.363661 3.039886 5.372650 4.149518 3.879230 37 H 4.544634 4.663527 4.312682 5.509719 5.607947 38 H 4.046031 2.920999 4.973095 5.105996 4.245966 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874016 8.687990 1.082999 3.416599 41 H 3.846356 2.168142 8.978545 3.405853 1.083820 42 H 3.757876 4.831646 7.139074 4.450080 5.403119 43 H 7.626413 8.394226 2.219636 8.967044 9.645615 44 H 5.868717 4.968079 7.983562 6.453805 5.624157 45 H 9.290343 9.599852 2.749769 10.661657 10.941996 46 H 7.406505 6.686076 2.681212 8.667629 8.048331 47 H 11.295294 11.235181 4.663543 12.666250 12.615652 48 H 9.824359 8.891521 4.640254 11.059954 10.223872 21 22 23 24 25 21 C 0.000000 22 C 6.943523 0.000000 23 C 5.130007 8.900167 0.000000 24 C 7.838910 2.544336 9.852678 0.000000 25 C 2.099242 7.726556 5.714730 7.954823 0.000000 26 C 8.875649 3.033752 11.155499 1.407340 9.062507 27 C 8.003091 3.787534 9.818644 1.406729 7.763474 28 C 9.906638 4.420198 12.263398 2.432170 9.877357 29 C 9.130094 4.971519 11.055685 2.432769 8.695408 30 C 10.028768 5.233344 12.225639 2.812985 9.716005 31 C 11.250184 6.641052 13.498713 4.244427 10.785190 32 H 4.989971 4.226872 4.861453 5.705592 6.084175 33 H 3.204355 3.880153 6.150062 4.679480 3.884461 34 H 2.654966 4.679899 5.113836 6.092487 4.152840 35 H 6.455834 4.891575 5.748004 4.941104 6.582912 36 H 6.208080 5.794534 4.341101 6.430689 6.653212 37 H 7.054675 4.629024 5.957086 5.383668 7.647135 38 H 3.702103 5.725648 5.152247 5.656572 3.169412 39 H 4.719953 7.344054 3.376299 7.485032 4.333619 40 H 5.113700 8.551061 2.165314 10.020544 6.413251 41 H 5.820939 9.491623 2.147142 9.899239 5.615621 42 H 1.080711 7.015106 5.214208 8.232828 3.158100 43 H 7.691222 1.079839 9.873394 2.951836 8.542288 44 H 3.144123 8.542135 6.317038 8.513851 1.081197 45 H 9.027622 2.735455 11.396728 2.167940 9.441566 46 H 7.410924 4.055405 8.919627 2.150498 7.067391 47 H 10.752596 5.077621 13.250700 3.414145 10.782837 48 H 9.454950 5.912854 11.209535 3.415018 8.794120 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727625 2.459368 2.459135 1.431443 32 H 6.831102 6.161243 8.101671 7.543504 8.420672 33 H 5.753274 4.998525 6.856752 6.234810 7.071549 34 H 7.117666 6.554847 8.336568 7.860131 8.672300 35 H 6.286241 4.731041 7.231264 5.922663 7.081963 36 H 7.731447 6.402883 8.796284 7.649312 8.767340 37 H 6.553822 5.576840 7.656988 6.835742 7.786745 38 H 6.978443 5.314520 7.832546 6.387613 7.581293 39 H 8.873467 7.092932 9.763112 8.170515 9.456590 40 H 11.189018 10.286720 12.429254 11.620369 12.634574 41 H 11.280860 9.559674 12.219542 10.643300 11.935892 42 H 9.202209 8.557370 10.313786 9.740926 10.566288 43 H 2.922949 4.331336 4.262293 5.333472 5.311595 44 H 9.618358 8.172831 10.319855 8.981465 10.032725 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389792 3.253813 0.000000 34 H 10.033420 2.624756 1.777930 0.000000 35 H 8.326914 3.063757 4.293056 4.776095 0.000000 36 H 10.051047 2.499779 4.737126 4.549190 1.775339 37 H 9.100663 2.477726 4.869402 4.902242 1.773615 38 H 8.747905 4.050805 2.623052 3.475685 3.514877 39 H 10.607219 4.338211 4.556551 4.591281 3.577594 40 H 13.994741 4.506943 6.160115 4.655399 6.452263 41 H 13.083885 5.824743 6.625286 6.122377 5.582341 42 H 11.834143 4.954499 3.585456 2.555199 6.888085 43 H 6.648786 5.159573 4.729070 5.470674 5.943698 44 H 11.003394 7.017010 4.781302 5.205437 7.182647 45 H 4.589074 6.864611 5.938096 7.127178 6.754569 46 H 4.603499 5.596326 4.534393 6.063030 3.865502 47 H 2.682212 8.978480 7.732950 9.167254 8.253053 48 H 2.681945 8.070587 6.734706 8.387548 6.132255 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205531 4.743865 2.432165 0.000000 40 H 4.946119 6.148567 6.083999 4.957014 0.000000 41 H 4.553336 6.318745 4.792739 2.499018 4.304710 42 H 6.468377 7.230198 4.530799 5.379993 4.749024 43 H 6.824758 5.582123 6.726602 8.406999 9.393423 44 H 7.344410 8.397263 3.696005 4.728862 7.239121 45 H 8.043970 6.773327 7.495836 9.373901 11.223368 46 H 5.569426 4.954975 4.423349 6.083644 9.538672 47 H 9.783384 8.575182 8.855426 10.816972 13.327639 48 H 7.891953 7.241832 6.479749 8.146980 11.964012 41 42 43 44 45 41 H 0.000000 42 H 6.270253 0.000000 43 H 10.538442 7.691443 0.000000 44 H 5.900739 4.174122 9.359327 0.000000 45 H 11.715189 9.232176 2.257329 10.079481 0.000000 46 H 8.547447 8.027664 4.805935 7.453491 4.302943 47 H 13.267457 11.112618 4.708278 11.231193 2.452842 48 H 10.589560 10.154212 6.355300 8.962445 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690294 0.0620678 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1922925415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2350 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 112. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2467 952. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003364 -0.000002349 2 9 0.000000409 -0.000002862 -0.000000940 3 9 -0.000000155 0.000000829 -0.000000242 4 8 -0.000000273 0.000001595 0.000000652 5 7 -0.000000168 -0.000001254 0.000003142 6 7 0.000000070 -0.000000160 -0.000001441 7 7 -0.000000553 0.000000180 0.000004318 8 7 -0.000000565 -0.000001347 0.000005789 9 7 -0.000000397 0.000003499 -0.000000005 10 6 -0.000000054 -0.000000044 0.000000135 11 6 0.000000254 -0.000000497 -0.000001804 12 6 0.000000008 -0.000001531 0.000001432 13 6 -0.000000108 0.000000116 0.000000090 14 6 0.000000212 0.000001123 -0.000003159 15 6 0.000000395 -0.000001063 -0.000001957 16 6 0.000000315 -0.000001216 -0.000000416 17 6 -0.000000177 0.000001843 0.000000453 18 6 0.000000342 -0.000001031 -0.000001669 19 6 0.000000249 -0.000001054 -0.000000481 20 6 -0.000000293 0.000002109 0.000000211 21 6 -0.000000026 -0.000002505 0.000004257 22 6 0.000000575 -0.000002829 -0.000002099 23 6 -0.000000082 0.000000597 -0.000000037 24 6 0.000000132 -0.000000091 -0.000001319 25 6 -0.000000569 -0.000000000 0.000005627 26 6 0.000000321 -0.000000941 -0.000001494 27 6 -0.000000116 0.000001718 -0.000000777 28 6 0.000000154 -0.000000008 -0.000001235 29 6 -0.000000208 0.000002637 -0.000000371 30 6 -0.000000116 0.000001787 -0.000000649 31 6 -0.000000475 0.000002677 -0.000000200 32 1 0.000000487 -0.000001627 -0.000002336 33 1 0.000000001 -0.000001656 0.000001571 34 1 0.000000263 -0.000002885 0.000000976 35 1 0.000000016 0.000002243 -0.000002717 36 1 0.000000180 0.000001529 -0.000003210 37 1 0.000000410 0.000000725 -0.000004511 38 1 -0.000000393 0.000001608 0.000001931 39 1 -0.000000441 0.000002961 0.000000692 40 1 0.000000369 -0.000002193 -0.000000860 41 1 -0.000000506 0.000003383 0.000000559 42 1 -0.000000009 -0.000003618 0.000003882 43 1 0.000000756 -0.000003827 -0.000002314 44 1 -0.000000889 0.000001095 0.000006694 45 1 0.000000503 -0.000002347 -0.000001923 46 1 -0.000000229 0.000002378 -0.000000594 47 1 0.000000225 -0.000000715 -0.000001327 48 1 -0.000000515 0.000004030 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006694 RMS 0.000001828 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 0.000000030 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 21 27 DE= -4.23D-11 DEPred=-5.70D-11 R= 7.42D-01 Trust test= 7.42D-01 RLast= 1.98D-04 DXMaxT set to 1.87D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00238 0.00320 0.00344 0.00522 Eigenvalues --- 0.00713 0.00960 0.01394 0.01412 0.01467 Eigenvalues --- 0.01711 0.01741 0.01863 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02116 0.02129 Eigenvalues --- 0.02131 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02250 0.02402 Eigenvalues --- 0.02443 0.02525 0.02898 0.03747 0.04048 Eigenvalues --- 0.04798 0.04922 0.05287 0.05505 0.05587 Eigenvalues --- 0.05616 0.05717 0.05870 0.06179 0.07000 Eigenvalues --- 0.07918 0.08262 0.08298 0.09414 0.12732 Eigenvalues --- 0.14409 0.15310 0.15756 0.15949 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16022 0.16062 0.16139 0.16271 0.17106 Eigenvalues --- 0.17857 0.18939 0.19631 0.20250 0.21986 Eigenvalues --- 0.22416 0.22744 0.23035 0.23888 0.23985 Eigenvalues --- 0.24153 0.24292 0.24816 0.24964 0.24995 Eigenvalues --- 0.25090 0.25533 0.25760 0.25924 0.26388 Eigenvalues --- 0.26552 0.27460 0.28473 0.28770 0.30495 Eigenvalues --- 0.31333 0.31798 0.32886 0.34266 0.34426 Eigenvalues --- 0.34537 0.34661 0.34684 0.34834 0.35085 Eigenvalues --- 0.35339 0.35436 0.35466 0.35532 0.35539 Eigenvalues --- 0.35632 0.35654 0.35736 0.35926 0.36132 Eigenvalues --- 0.36217 0.40625 0.41000 0.41139 0.41277 Eigenvalues --- 0.41951 0.42485 0.43970 0.44257 0.45088 Eigenvalues --- 0.45686 0.46134 0.46310 0.46836 0.47100 Eigenvalues --- 0.47205 0.48027 0.48480 0.49257 0.50618 Eigenvalues --- 0.51227 0.53151 0.53692 0.54605 0.59230 Eigenvalues --- 0.63344 0.63859 1.25556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.19117099D-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: 0.98121 0.01879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 0.00000 0.00000 3.33803 R2 3.25763 0.00000 -0.00000 0.00000 0.00000 3.25763 R3 2.57288 -0.00000 0.00000 -0.00000 -0.00000 2.57288 R4 2.54978 0.00000 -0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 -0.00000 0.00000 0.00000 2.67580 R6 1.84892 -0.00000 -0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 -0.00000 -0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 -0.00000 0.00000 -0.00000 -0.00000 2.75629 R9 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 -0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 -0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 0.00000 0.00000 0.00000 0.00000 2.50976 R14 2.56828 0.00000 0.00000 0.00000 0.00000 2.56828 R15 2.20059 0.00000 0.00000 0.00000 0.00000 2.20059 R16 2.97107 -0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 -0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 -0.00000 -0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59823 0.00000 0.00000 0.00000 0.00000 2.59823 R33 2.78599 0.00000 -0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 0.00000 -0.00000 0.00000 0.00000 2.62590 R35 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 0.00000 0.00000 0.00000 0.00000 2.62414 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65949 0.00000 0.00000 0.00000 0.00000 2.65949 R41 2.65833 0.00000 -0.00000 -0.00000 -0.00000 2.65833 R42 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R47 2.65836 -0.00000 -0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 -0.00000 -0.00000 -0.00000 -0.00000 2.65591 R50 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0.00000 0.00000 1.92916 A55 2.14360 0.00000 -0.00000 0.00000 0.00000 2.14360 A56 2.21041 -0.00000 0.00000 -0.00000 -0.00000 2.21041 A57 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10396 0.00000 -0.00000 0.00000 0.00000 2.10396 A59 2.25217 -0.00000 0.00000 -0.00000 -0.00000 2.25217 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 A61 2.08417 -0.00000 -0.00000 -0.00000 -0.00000 2.08417 A62 2.13035 -0.00000 -0.00000 -0.00000 -0.00000 2.13035 A63 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A64 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A65 2.06934 -0.00000 -0.00000 -0.00000 -0.00000 2.06934 A66 2.00293 -0.00000 -0.00000 -0.00000 -0.00000 2.00293 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15709 -0.00000 -0.00000 -0.00000 -0.00000 2.15709 A69 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A70 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07088 0.00000 -0.00000 0.00000 0.00000 2.07088 A72 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 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0.00000 0.00000 -0.72194 D7 1.40230 0.00000 -0.00000 0.00000 0.00000 1.40230 D8 3.12286 -0.00000 -0.00000 -0.00000 -0.00000 3.12286 D9 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D10 -0.98741 -0.00000 -0.00000 -0.00000 -0.00000 -0.98741 D11 1.10384 -0.00000 -0.00000 -0.00000 -0.00000 1.10383 D12 -3.12387 -0.00000 -0.00000 -0.00000 -0.00000 -3.12387 D13 2.13378 -0.00000 -0.00000 -0.00000 -0.00000 2.13378 D14 -2.05817 0.00000 -0.00000 -0.00000 -0.00000 -2.05817 D15 -0.00269 0.00000 -0.00000 -0.00000 -0.00000 -0.00269 D16 -0.00252 0.00000 -0.00000 0.00000 0.00000 -0.00252 D17 -3.13809 0.00000 -0.00000 0.00000 0.00000 -3.13809 D18 -3.12547 0.00000 0.00000 0.00000 0.00000 -3.12547 D19 0.02215 -0.00000 0.00000 0.00000 0.00000 0.02215 D20 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D21 -3.11142 0.00000 -0.00000 0.00000 0.00000 -3.11142 D22 0.00558 -0.00000 0.00000 -0.00000 0.00000 0.00558 D23 -3.13490 -0.00000 -0.00000 -0.00000 -0.00000 -3.13490 D24 0.00642 0.00000 -0.00000 0.00000 0.00000 0.00642 D25 -3.13953 0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D26 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D27 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D28 -0.00790 0.00000 0.00000 -0.00000 -0.00000 -0.00790 D29 3.13814 0.00000 -0.00000 0.00000 0.00000 3.13814 D30 -0.92797 -0.00000 -0.00000 -0.00000 -0.00000 -0.92797 D31 1.24868 -0.00000 -0.00000 -0.00000 -0.00000 1.24868 D32 -2.98754 -0.00000 -0.00000 -0.00000 -0.00000 -2.98754 D33 -2.99563 -0.00000 -0.00000 -0.00000 -0.00000 -2.99563 D34 -0.81899 -0.00000 -0.00000 -0.00000 -0.00000 -0.81899 D35 1.22798 -0.00000 -0.00000 -0.00000 -0.00000 1.22798 D36 1.16632 0.00000 -0.00000 -0.00000 -0.00000 1.16632 D37 -2.94022 -0.00000 -0.00000 -0.00000 -0.00000 -2.94022 D38 -0.89326 -0.00000 -0.00000 -0.00000 -0.00000 -0.89326 D39 1.14723 0.00000 0.00000 -0.00000 -0.00000 1.14723 D40 -0.93922 0.00000 0.00000 -0.00000 -0.00000 -0.93922 D41 -3.03941 0.00000 0.00000 -0.00000 -0.00000 -3.03941 D42 -3.08904 -0.00000 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D78 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00298 D79 0.00184 -0.00000 -0.00000 -0.00000 -0.00000 0.00184 D80 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D81 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D83 3.13294 -0.00000 -0.00000 -0.00000 -0.00000 3.13294 D84 -0.00729 0.00000 0.00000 -0.00000 -0.00000 -0.00729 D85 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D86 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D87 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D88 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D89 -3.09382 0.00000 -0.00000 0.00000 -0.00000 -3.09382 D90 0.04829 -0.00000 -0.00000 0.00000 -0.00000 0.04829 D91 0.04903 -0.00000 -0.00000 0.00000 -0.00000 0.04903 D92 -3.09204 -0.00000 -0.00000 0.00000 -0.00000 -3.09204 D93 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D96 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D100 3.13819 0.00000 -0.00000 0.00000 0.00000 3.13819 D101 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D102 0.00580 -0.00000 -0.00000 0.00000 -0.00000 0.00580 D103 0.00178 0.00000 -0.00000 0.00000 -0.00000 0.00178 D104 -3.13631 0.00000 -0.00000 0.00000 -0.00000 -3.13631 D105 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D106 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D107 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D108 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D109 -0.00106 -0.00000 0.00000 -0.00000 0.00000 -0.00106 D110 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D111 3.13709 -0.00000 0.00000 -0.00000 -0.00000 3.13709 D112 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D113 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D114 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D115 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D116 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D117 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D119 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D120 -0.00148 -0.00000 0.00000 -0.00000 0.00000 -0.00148 D121 0.00062 0.00000 -0.00000 0.00000 -0.00000 0.00062 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D124 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 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 0.000003 0.000004 YES Predicted change in Energy=-4.092783D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779437 2.571806 2 9 0 -3.577807 -1.140216 1.742690 3 9 0 -7.049388 -1.128020 -1.421146 4 8 0 -0.882507 0.274780 -1.279512 5 7 0 -2.122602 2.064596 0.712741 6 7 0 1.551617 -1.020554 0.240174 7 7 0 -1.799616 2.771097 -0.407021 8 7 0 -3.447874 3.818550 0.735187 9 7 0 8.668370 0.996669 -1.656968 10 6 0 -1.573774 -0.217348 -0.145962 11 6 0 -0.893147 -1.575369 0.259519 12 6 0 -1.443535 0.809636 1.014997 13 6 0 -3.058534 -0.466841 -0.481552 14 6 0 -0.817719 -2.546382 -0.933261 15 6 0 0.479935 -1.401383 0.869933 16 6 0 -3.987575 -0.911359 0.464638 17 6 0 -3.547675 -0.258858 -1.777341 18 6 0 2.666125 -0.992167 1.062166 19 6 0 -5.327018 -1.141148 0.183684 20 6 0 -4.884569 -0.475326 -2.111668 21 6 0 -3.105494 2.705683 1.374067 22 6 0 2.426391 -1.373049 2.361348 23 6 0 -5.751934 -0.913069 -1.119514 24 6 0 3.961226 -0.571640 0.497033 25 6 0 -2.625635 3.807890 -0.346890 26 6 0 5.140504 -0.575907 1.265078 27 6 0 4.033310 -0.152302 -0.843804 28 6 0 6.350549 -0.174221 0.717589 29 6 0 5.238610 0.251356 -1.402790 30 6 0 6.408777 0.243732 -0.624370 31 6 0 7.654743 0.658785 -1.193867 32 1 0 -1.532598 -2.017243 1.027981 33 1 0 -0.385139 1.023933 1.175872 34 1 0 -1.874898 0.421357 1.936498 35 1 0 -0.168852 -2.144747 -1.712557 36 1 0 -1.810793 -2.717755 -1.355460 37 1 0 -0.414501 -3.508048 -0.604958 38 1 0 -1.073017 1.232096 -1.346804 39 1 0 -2.850953 0.074880 -2.536434 40 1 0 -6.007257 -1.483930 0.953530 41 1 0 -5.250436 -0.310811 -3.118515 42 1 0 -3.527349 2.336496 2.298012 43 1 0 3.115915 -1.435734 3.190010 44 1 0 -2.627057 4.576919 -1.106877 45 1 0 5.119617 -0.898172 2.300217 46 1 0 3.128934 -0.146674 -1.439803 47 1 0 7.251661 -0.183066 1.320704 48 1 0 5.280177 0.573135 -2.437623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466620 0.000000 3 F 8.799040 4.697008 0.000000 4 O 4.665267 4.289587 6.326004 0.000000 5 N 5.154360 3.667320 6.246558 2.951330 0.000000 6 N 2.575295 5.346294 8.760641 3.148379 4.820929 7 N 6.012893 4.804330 6.617528 2.798916 1.362839 8 N 7.242498 5.061749 6.487622 4.816474 2.198455 9 N 9.384148 12.887699 15.862467 9.585554 11.099598 10 C 3.910676 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097830 6.397192 2.406611 3.868632 12 C 3.741908 2.981036 6.412090 2.421899 1.458567 13 C 5.065633 2.381245 4.152940 2.433482 2.951352 14 C 3.921322 4.093422 6.409640 2.843069 5.066869 15 C 1.766412 4.158748 7.874928 3.047274 4.337156 16 C 5.270186 1.361507 3.602475 3.753722 3.520793 17 C 6.310398 3.628817 3.625509 2.763281 3.691853 18 C 2.552530 6.282652 10.028783 4.436372 5.691907 19 C 6.573870 2.343126 2.354190 4.888708 4.563439 20 C 7.452942 4.123806 2.364165 4.155916 4.696482 21 C 6.043746 3.892287 6.169668 4.229945 1.347004 22 C 1.723862 6.040475 10.205768 5.188449 5.935372 23 C 7.539157 3.601477 1.349286 5.014768 5.039414 24 C 3.997903 7.662373 11.190290 5.228221 6.633946 25 C 7.157462 5.454973 6.714673 4.048598 2.101175 26 C 4.722967 8.749600 12.494563 6.593578 7.747906 27 C 4.999982 8.099076 11.140537 4.953534 6.725528 28 C 6.100822 10.027773 13.603023 7.517121 8.763938 29 C 6.319826 9.463600 12.365190 6.122404 7.870881 30 C 6.794695 10.356164 13.551338 7.320724 8.825409 31 C 8.222057 11.748615 14.814041 8.546311 10.060216 32 H 2.777785 2.337278 6.101141 3.316701 4.136290 33 H 3.336005 3.898455 7.469111 2.614864 2.077558 34 H 3.494701 2.318613 6.360007 3.368834 2.063777 35 H 4.400018 4.956691 6.961353 2.559481 5.236199 36 H 4.789093 3.899936 5.474893 3.134127 5.219728 37 H 3.803907 4.596149 7.095944 3.870896 5.975643 38 H 5.272655 4.631070 6.425939 0.978405 2.456911 39 H 6.527120 4.507291 4.507515 2.344054 3.878995 40 H 6.968594 2.577429 2.617593 5.860255 5.266930 41 H 8.409204 5.207390 2.604827 4.775316 5.486750 42 H 5.952719 3.521144 6.183832 4.903523 2.135492 43 H 2.455603 6.854778 11.166505 6.236174 6.769877 44 H 8.089367 6.458296 7.225103 4.645606 3.142809 45 H 4.451788 8.718636 12.727375 7.086309 7.984223 46 H 4.934572 7.489710 10.225538 4.036704 6.091124 47 H 6.796939 10.879871 14.592145 8.551926 9.659111 48 H 7.142922 9.943564 12.487808 6.277652 8.182322 6 7 8 9 10 6 N 0.000000 7 N 5.101592 0.000000 8 N 6.975448 2.262421 0.000000 9 N 7.636525 10.690635 12.668416 0.000000 10 C 3.249970 3.008316 4.536205 10.423938 0.000000 11 C 2.507003 4.489736 5.987257 10.085182 1.572224 12 C 3.594562 2.448726 3.626187 10.460641 1.555469 13 C 4.699040 3.474864 4.471758 11.876184 1.542524 14 C 3.052680 5.432922 7.086169 10.151987 2.572131 15 C 1.300049 4.923063 6.534029 8.898671 2.579089 16 C 5.544813 4.371205 4.768282 12.973616 2.584747 17 C 5.536544 3.756876 4.790409 12.280985 2.561133 18 C 1.385137 6.021919 7.786584 6.883030 4.476232 19 C 6.879924 5.300676 5.332349 14.276874 3.879293 20 C 6.874075 4.791870 5.348462 13.640222 3.859004 21 C 6.071180 2.209495 1.328106 12.277286 3.633286 22 C 2.321392 6.534290 8.006503 7.792607 4.860408 23 C 7.429815 5.449913 5.580039 14.556137 4.346131 24 C 2.464491 6.721496 8.615408 5.408930 5.583475 25 C 6.411548 1.326975 1.359074 11.712122 4.165253 26 C 3.758756 7.884391 9.661898 4.843262 6.870307 27 C 2.843883 6.539118 8.615625 4.844084 5.650717 28 C 4.896320 8.738697 10.580719 3.518778 7.971353 29 C 4.232140 7.541703 9.630723 3.518998 6.943189 30 C 5.092922 8.591421 10.572667 2.595946 8.010155 31 C 6.490362 9.719356 11.703566 1.164503 9.329053 32 H 3.335627 5.005870 6.149024 10.970522 2.149293 33 H 2.967572 2.749341 4.169464 9.486398 2.168151 34 H 4.086273 3.319493 3.931708 11.153676 2.198923 35 H 2.834957 5.341286 7.232174 9.379130 2.853575 36 H 4.090519 5.570203 7.055078 11.122083 2.787669 37 H 3.281387 6.433148 8.042163 10.193025 3.518991 38 H 3.805474 1.944136 4.082203 9.749166 1.947734 39 H 5.319036 3.592951 5.007483 11.589562 2.725975 40 H 7.606587 6.136823 5.891893 15.110992 4.740135 41 H 7.619215 5.362697 5.928901 14.056272 4.728916 42 H 6.426536 3.239004 2.155278 12.890793 4.038761 43 H 3.364660 7.402601 8.758823 7.761414 5.882716 44 H 7.113899 2.106051 2.154545 11.862017 5.001776 45 H 4.121818 8.286644 9.904479 5.642994 7.158827 46 H 2.464532 5.819848 7.981728 5.660366 4.877959 47 H 5.861692 9.676659 11.438348 3.502195 8.946541 48 H 4.859280 7.686212 9.837597 3.502664 7.270022 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830850 4.512542 17 C 3.595625 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487541 5.952374 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853455 5.853150 20 C 4.771170 4.823678 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675655 6.175910 5.475166 22 C 3.934203 4.642532 6.244013 4.770263 2.452307 23 C 5.093936 5.107460 2.803661 5.200854 6.559919 24 C 4.962743 5.602468 7.088416 5.365041 3.598182 25 C 5.687594 3.498804 4.298705 6.632433 6.185608 26 C 6.197985 6.732893 8.383725 6.649503 4.749574 27 C 5.245228 5.863131 7.108053 5.410370 4.138064 28 C 7.392169 7.861563 9.489700 7.728940 5.999436 29 C 6.610495 7.128004 8.378967 6.687819 5.526464 30 C 7.576838 8.041553 9.495014 7.752573 6.331706 31 C 8.953781 9.363787 10.795774 9.062209 7.744768 32 H 1.093016 2.828312 2.647814 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169259 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163097 35 H 2.176667 4.218145 3.561040 1.090707 2.764556 36 H 2.180660 4.265728 2.717938 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791263 3.890161 2.135203 3.684456 4.987735 40 H 5.161795 5.108011 3.433496 5.623174 6.488256 41 H 5.656517 5.730080 3.432543 5.424213 7.066414 42 H 5.137817 2.884391 3.975483 6.451800 5.662991 43 H 4.967882 5.528196 7.248651 5.805892 3.511741 44 H 6.536370 4.482800 5.100659 7.351549 7.021486 45 H 6.385638 6.902418 8.649072 6.958731 4.881146 46 H 4.594127 5.277125 6.269411 4.646639 3.731805 47 H 8.330817 8.757017 10.470377 8.705201 6.895198 48 H 7.071108 7.562065 8.627970 7.012762 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871088 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832508 4.349184 6.861702 4.598945 5.043240 22 C 6.704448 7.352525 1.374925 8.056758 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956123 7.852019 1.474281 9.310961 9.222943 25 C 4.978430 4.408491 7.282081 5.663211 5.153946 26 C 9.169245 9.210933 2.517340 10.538402 10.578970 27 C 8.162278 7.638990 2.491444 9.468331 9.013345 28 C 10.367456 10.208167 3.789822 11.729687 11.589789 29 C 9.484813 8.809053 3.773598 10.774436 10.173953 30 C 10.516858 10.035580 4.287108 11.844818 11.413534 31 C 11.864213 11.255073 5.718535 13.178146 12.623902 32 H 2.750863 3.875858 4.322178 3.984721 4.844647 33 H 4.150753 4.513164 3.658935 5.485816 5.770664 34 H 2.899294 4.129585 4.835638 4.175034 5.123456 35 H 4.565530 3.870041 4.130935 5.586556 5.018390 36 H 3.363659 3.039887 5.372650 4.149516 3.879231 37 H 4.544633 4.663528 4.312681 5.509718 5.607948 38 H 4.046032 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874016 8.687990 1.082999 3.416599 41 H 3.846357 2.168142 8.978545 3.405853 1.083820 42 H 3.757876 4.831644 7.139078 4.450080 5.403117 43 H 7.626414 8.394226 2.219636 8.967045 9.645616 44 H 5.868719 4.968078 7.983561 6.453807 5.624157 45 H 9.290343 9.599852 2.749769 10.661657 10.941995 46 H 7.406506 6.686077 2.681213 8.667630 8.048331 47 H 11.295295 11.235181 4.663543 12.666251 12.615652 48 H 9.824361 8.891521 4.640254 11.059955 10.223873 21 22 23 24 25 21 C 0.000000 22 C 6.943524 0.000000 23 C 5.130006 8.900167 0.000000 24 C 7.838913 2.544336 9.852679 0.000000 25 C 2.099242 7.726555 5.714731 7.954824 0.000000 26 C 8.875652 3.033752 11.155499 1.407340 9.062507 27 C 8.003096 3.787534 9.818645 1.406729 7.763478 28 C 9.906641 4.420197 12.263398 2.432170 9.877357 29 C 9.130100 4.971519 11.055686 2.432769 8.695413 30 C 10.028773 5.233344 12.225639 2.812985 9.716008 31 C 11.250190 6.641052 13.498713 4.244427 10.785193 32 H 4.989971 4.226872 4.861453 5.705592 6.084175 33 H 3.204355 3.880152 6.150062 4.679484 3.884461 34 H 2.654966 4.679901 5.113835 6.092491 4.152840 35 H 6.455833 4.891575 5.748002 4.941103 6.582911 36 H 6.208079 5.794534 4.341100 6.430688 6.653212 37 H 7.054675 4.629024 5.957086 5.383667 7.647134 38 H 3.702102 5.725647 5.152248 5.656571 3.169411 39 H 4.719950 7.344054 3.376299 7.485031 4.333617 40 H 5.113701 8.551062 2.165314 10.020544 6.413253 41 H 5.820937 9.491623 2.147142 9.899239 5.615620 42 H 1.080711 7.015109 5.214206 8.232833 3.158100 43 H 7.691223 1.079839 9.873394 2.951836 8.542286 44 H 3.144123 8.542133 6.317039 8.513851 1.081197 45 H 9.027623 2.735455 11.396728 2.167940 9.441564 46 H 7.410930 4.055406 8.919628 2.150498 7.067397 47 H 10.752598 5.077621 13.250700 3.414145 10.782837 48 H 9.454957 5.912854 11.209535 3.415018 8.794127 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831102 6.161243 8.101671 7.543504 8.420671 33 H 5.753276 4.998531 6.856755 6.234816 7.071554 34 H 7.117669 6.554853 8.336572 7.860137 8.672305 35 H 6.286241 4.731040 7.231263 5.922661 7.081962 36 H 7.731447 6.402881 8.796284 7.649311 8.767339 37 H 6.553821 5.576837 7.656986 6.835739 7.786742 38 H 6.978441 5.314521 7.832545 6.387614 7.581293 39 H 8.873466 7.092932 9.763111 8.170515 9.456590 40 H 11.189019 10.286721 12.429254 11.620369 12.634574 41 H 11.280859 9.559674 12.219541 10.643299 11.935892 42 H 9.202213 8.557376 10.313791 9.740933 10.566294 43 H 2.922949 4.331336 4.262293 5.333472 5.311595 44 H 9.618357 8.172834 10.319855 8.981469 10.032727 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389798 3.253812 0.000000 34 H 10.033425 2.624756 1.777929 0.000000 35 H 8.326913 3.063757 4.293057 4.776095 0.000000 36 H 10.051046 2.499779 4.737126 4.549189 1.775339 37 H 9.100660 2.477726 4.869402 4.902243 1.773615 38 H 8.747906 4.050806 2.623052 3.475686 3.514876 39 H 10.607218 4.338213 4.556550 4.591280 3.577594 40 H 13.994741 4.506943 6.160115 4.655398 6.452261 41 H 13.083884 5.824745 6.625285 6.122375 5.582341 42 H 11.834150 4.954499 3.585457 2.555200 6.888084 43 H 6.648786 5.159573 4.729069 5.470675 5.943699 44 H 11.003397 7.017010 4.781301 5.205437 7.182647 45 H 4.589074 6.864610 5.938097 7.127180 6.754570 46 H 4.603498 5.596326 4.534400 6.063036 3.865499 47 H 2.682211 8.978480 7.732952 9.167258 8.253053 48 H 2.681945 8.070587 6.734714 8.387555 6.132253 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018173 4.842824 0.000000 39 H 3.205533 4.743866 2.432165 0.000000 40 H 4.946116 6.148565 6.084000 4.957014 0.000000 41 H 4.553337 6.318746 4.792739 2.499018 4.304711 42 H 6.468375 7.230198 4.530799 5.379990 4.749024 43 H 6.824758 5.582124 6.726600 8.406998 9.393424 44 H 7.344410 8.397263 3.696004 4.728860 7.239124 45 H 8.043970 6.773327 7.495834 9.373901 11.223369 46 H 5.569424 4.954971 4.423352 6.083644 9.538673 47 H 9.783383 8.575181 8.855425 10.816971 13.327639 48 H 7.891951 7.241828 6.479752 8.146981 11.964012 41 42 43 44 45 41 H 0.000000 42 H 6.270250 0.000000 43 H 10.538442 7.691445 0.000000 44 H 5.900738 4.174122 9.359325 0.000000 45 H 11.715189 9.232178 2.257328 10.079478 0.000000 46 H 8.547447 8.027671 4.805936 7.453496 4.302943 47 H 13.267457 11.112622 4.708278 11.231192 2.452842 48 H 10.589560 10.154220 6.355300 8.962451 4.963632 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690294 0.0620678 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1922769366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 3139 1958. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003364 -0.000002355 2 9 0.000000411 -0.000002869 -0.000000910 3 9 -0.000000118 0.000000832 -0.000000227 4 8 -0.000000286 0.000001573 0.000000630 5 7 -0.000000159 -0.000001206 0.000003094 6 7 0.000000131 -0.000000128 -0.000001453 7 7 -0.000000571 0.000000122 0.000004347 8 7 -0.000000550 -0.000001349 0.000005789 9 7 -0.000000403 0.000003509 -0.000000001 10 6 -0.000000039 -0.000000043 0.000000136 11 6 0.000000252 -0.000000487 -0.000001817 12 6 -0.000000024 -0.000001484 0.000001448 13 6 -0.000000106 0.000000140 0.000000020 14 6 0.000000214 0.000001104 -0.000003167 15 6 0.000000403 -0.000001094 -0.000001909 16 6 0.000000273 -0.000001228 -0.000000394 17 6 -0.000000157 0.000001834 0.000000467 18 6 0.000000300 -0.000001044 -0.000001682 19 6 0.000000261 -0.000001047 -0.000000478 20 6 -0.000000299 0.000002099 0.000000221 21 6 -0.000000008 -0.000002555 0.000004292 22 6 0.000000593 -0.000002829 -0.000002098 23 6 -0.000000101 0.000000603 -0.000000056 24 6 0.000000133 -0.000000097 -0.000001322 25 6 -0.000000585 0.000000053 0.000005610 26 6 0.000000333 -0.000000955 -0.000001483 27 6 -0.000000118 0.000001736 -0.000000797 28 6 0.000000154 -0.000000018 -0.000001243 29 6 -0.000000214 0.000002645 -0.000000349 30 6 -0.000000113 0.000001793 -0.000000663 31 6 -0.000000461 0.000002669 -0.000000202 32 1 0.000000478 -0.000001625 -0.000002338 33 1 0.000000014 -0.000001661 0.000001570 34 1 0.000000272 -0.000002894 0.000000979 35 1 0.000000019 0.000002249 -0.000002715 36 1 0.000000172 0.000001528 -0.000003211 37 1 0.000000406 0.000000731 -0.000004507 38 1 -0.000000407 0.000001602 0.000001962 39 1 -0.000000449 0.000002953 0.000000685 40 1 0.000000360 -0.000002188 -0.000000869 41 1 -0.000000502 0.000003380 0.000000564 42 1 -0.000000004 -0.000003603 0.000003869 43 1 0.000000746 -0.000003828 -0.000002315 44 1 -0.000000890 0.000001092 0.000006693 45 1 0.000000504 -0.000002350 -0.000001925 46 1 -0.000000234 0.000002380 -0.000000584 47 1 0.000000223 -0.000000720 -0.000001325 48 1 -0.000000520 0.000004038 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006693 RMS 0.000001828 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 0.000000031 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 21 28 Trust test= 0.00D+00 RLast= 7.15D-06 DXMaxT set to 1.87D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00238 0.00304 0.00325 0.00523 Eigenvalues --- 0.00713 0.00961 0.01389 0.01417 0.01469 Eigenvalues --- 0.01720 0.01741 0.01865 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02129 Eigenvalues --- 0.02131 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02251 0.02399 Eigenvalues --- 0.02444 0.02529 0.02905 0.03754 0.04014 Eigenvalues --- 0.04787 0.04905 0.05298 0.05503 0.05560 Eigenvalues --- 0.05615 0.05718 0.05880 0.06185 0.07011 Eigenvalues --- 0.07966 0.08261 0.08311 0.09414 0.12706 Eigenvalues --- 0.14313 0.15213 0.15691 0.15953 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16021 0.16059 0.16136 0.16257 0.17092 Eigenvalues --- 0.17862 0.18978 0.19578 0.20055 0.21980 Eigenvalues --- 0.22417 0.22742 0.22994 0.23882 0.23973 Eigenvalues --- 0.24137 0.24292 0.24807 0.24944 0.24995 Eigenvalues --- 0.25090 0.25530 0.25764 0.25940 0.26354 Eigenvalues --- 0.26529 0.27538 0.28452 0.28760 0.30435 Eigenvalues --- 0.31368 0.31723 0.33220 0.34256 0.34428 Eigenvalues --- 0.34537 0.34672 0.34684 0.34827 0.35085 Eigenvalues --- 0.35339 0.35436 0.35462 0.35529 0.35536 Eigenvalues --- 0.35633 0.35655 0.35746 0.35916 0.36119 Eigenvalues --- 0.36261 0.40583 0.40965 0.41147 0.41303 Eigenvalues --- 0.41945 0.42470 0.43971 0.44124 0.45069 Eigenvalues --- 0.45683 0.46120 0.46277 0.46836 0.47094 Eigenvalues --- 0.47177 0.48046 0.48512 0.49330 0.50427 Eigenvalues --- 0.51163 0.53075 0.53655 0.54641 0.59207 Eigenvalues --- 0.63089 0.64005 1.25428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.72612115D-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= 4.38935589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 0.00000 0.00000 3.33804 R2 3.25763 0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 -0.00000 0.00000 -0.00000 -0.00000 2.57287 R4 2.54978 0.00000 0.00000 0.00000 0.00000 2.54978 R5 2.67580 -0.00000 0.00000 0.00000 0.00000 2.67580 R6 1.84892 -0.00000 0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 -0.00000 0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 -0.00000 0.00000 -0.00000 -0.00000 2.75629 R9 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 -0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 0.00000 0.00000 0.00000 0.00000 2.50762 R13 2.50976 0.00000 0.00000 0.00000 0.00000 2.50976 R14 2.56828 0.00000 0.00000 -0.00000 -0.00000 2.56828 R15 2.20059 0.00000 0.00000 0.00000 0.00000 2.20059 R16 2.97107 0.00000 0.00000 -0.00000 -0.00000 2.97107 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85857 0.00000 0.00000 0.00000 0.00000 2.85857 R21 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06114 -0.00000 0.00000 0.00000 0.00000 2.06114 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59823 0.00000 0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R35 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 0.00000 0.00000 0.00000 0.00000 2.62414 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65949 0.00000 0.00000 -0.00000 -0.00000 2.65949 R41 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62403 R46 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R47 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65591 -0.00000 0.00000 -0.00000 -0.00000 2.65591 R50 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70503 -0.00000 0.00000 -0.00000 -0.00000 2.70503 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.87556 0.00000 0.00000 -0.00000 -0.00000 1.87556 A3 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A4 1.90667 0.00000 0.00000 0.00000 0.00000 1.90667 A5 2.27507 -0.00000 0.00000 0.00000 0.00000 2.27507 A6 1.96256 0.00000 0.00000 -0.00000 -0.00000 1.96255 A7 1.79290 0.00000 0.00000 0.00000 0.00000 1.79290 A8 1.79309 -0.00000 0.00000 -0.00000 -0.00000 1.79309 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93046 0.00000 0.00000 -0.00000 -0.00000 1.93046 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A14 1.92811 0.00000 0.00000 0.00000 0.00000 1.92812 A15 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A16 1.97978 0.00000 0.00000 0.00000 0.00000 1.97978 A17 1.85173 0.00000 0.00000 0.00000 0.00000 1.85173 A18 1.91839 0.00000 0.00000 -0.00000 -0.00000 1.91839 A19 1.89475 0.00000 0.00000 0.00000 0.00000 1.89475 A20 1.86903 -0.00000 0.00000 0.00000 0.00000 1.86903 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88913 0.00000 0.00000 -0.00000 -0.00000 1.88913 A23 1.87308 0.00000 0.00000 0.00000 0.00000 1.87308 A24 1.89731 -0.00000 0.00000 0.00000 0.00000 1.89731 A25 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A26 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A27 2.14555 -0.00000 0.00000 0.00000 0.00000 2.14555 A28 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A33 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A34 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A35 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10638 -0.00000 0.00000 0.00000 0.00000 2.10638 A38 2.19750 0.00000 0.00000 -0.00000 -0.00000 2.19750 A39 2.08125 -0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04059 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2.10396 A59 2.25217 -0.00000 0.00000 -0.00000 -0.00000 2.25217 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 A61 2.08417 -0.00000 0.00000 -0.00000 -0.00000 2.08417 A62 2.13035 -0.00000 0.00000 0.00000 0.00000 2.13035 A63 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A64 2.08911 0.00000 0.00000 -0.00000 -0.00000 2.08911 A65 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A66 2.00293 -0.00000 0.00000 0.00000 0.00000 2.00293 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15709 0.00000 0.00000 0.00000 0.00000 2.15709 A69 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A70 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 A72 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A73 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A74 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A75 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A76 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A77 2.09279 0.00000 0.00000 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D121 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D124 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000447 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.190885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779443 2.571816 2 9 0 -3.577805 -1.140187 1.742704 3 9 0 -7.049394 -1.128026 -1.421124 4 8 0 -0.882507 0.274752 -1.279525 5 7 0 -2.122588 2.064601 0.712708 6 7 0 1.551613 -1.020557 0.240183 7 7 0 -1.799601 2.771086 -0.407064 8 7 0 -3.447849 3.818563 0.735134 9 7 0 8.668351 0.996722 -1.656950 10 6 0 -1.573772 -0.217358 -0.145966 11 6 0 -0.893150 -1.575375 0.259531 12 6 0 -1.443526 0.809642 1.014979 13 6 0 -3.058535 -0.466849 -0.481549 14 6 0 -0.817724 -2.546403 -0.933238 15 6 0 0.479932 -1.401387 0.869944 16 6 0 -3.987575 -0.911348 0.464650 17 6 0 -3.547677 -0.258885 -1.777340 18 6 0 2.666122 -0.992174 1.062173 19 6 0 -5.327019 -1.141136 0.183702 20 6 0 -4.884572 -0.475352 -2.111661 21 6 0 -3.105473 2.705702 1.374028 22 6 0 2.426391 -1.373055 2.361356 23 6 0 -5.751937 -0.913076 -1.119498 24 6 0 3.961221 -0.571640 0.497040 25 6 0 -2.625614 3.807884 -0.346945 26 6 0 5.140522 -0.576023 1.265048 27 6 0 4.033279 -0.152178 -0.843760 28 6 0 6.350564 -0.174322 0.717562 29 6 0 5.238576 0.251494 -1.402743 30 6 0 6.408765 0.243759 -0.624358 31 6 0 7.654728 0.658826 -1.193852 32 1 0 -1.532603 -2.017239 1.027997 33 1 0 -0.385129 1.023937 1.175848 34 1 0 -1.874888 0.421376 1.936486 35 1 0 -0.168855 -2.144778 -1.712537 36 1 0 -1.810799 -2.717777 -1.355436 37 1 0 -0.414510 -3.508066 -0.604924 38 1 0 -1.073011 1.232069 -1.346829 39 1 0 -2.850955 0.074839 -2.536439 40 1 0 -6.007258 -1.483903 0.953555 41 1 0 -5.250441 -0.310852 -3.118510 42 1 0 -3.527327 2.336531 2.297980 43 1 0 3.115916 -1.435732 3.190018 44 1 0 -2.627034 4.576902 -1.106942 45 1 0 5.119657 -0.898397 2.300154 46 1 0 3.128885 -0.146463 -1.439732 47 1 0 7.251695 -0.183258 1.320649 48 1 0 5.280122 0.573372 -2.437546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466623 0.000000 3 F 8.799039 4.697008 0.000000 4 O 4.665277 4.289587 6.326004 0.000000 5 N 5.154376 3.667317 6.246561 2.951330 0.000000 6 N 2.575295 5.346289 8.760639 3.148377 4.820916 7 N 6.012910 4.804328 6.617531 2.798916 1.362839 8 N 7.242515 5.061747 6.487628 4.816475 2.198455 9 N 9.384147 12.887684 15.862461 9.585541 11.099550 10 C 3.910683 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097832 6.397191 2.406611 3.868632 12 C 3.741923 2.981034 6.412091 2.421899 1.458566 13 C 5.065637 2.381245 4.152940 2.433482 2.951353 14 C 3.921315 4.093429 6.409644 2.843066 5.066869 15 C 1.766412 4.158747 7.874927 3.047277 4.337154 16 C 5.270189 1.361507 3.602475 3.753722 3.520793 17 C 6.310401 3.628817 3.625509 2.763281 3.691856 18 C 2.552530 6.282648 10.028782 4.436375 5.691901 19 C 6.573870 2.343126 2.354190 4.888708 4.563440 20 C 7.452943 4.123806 2.364165 4.155916 4.696486 21 C 6.043761 3.892285 6.169672 4.229946 1.347004 22 C 1.723862 6.040475 10.205767 5.188457 5.935380 23 C 7.539157 3.601477 1.349287 5.014768 5.039416 24 C 3.997903 7.662366 11.190289 5.228218 6.633929 25 C 7.157479 5.454971 6.714677 4.048598 2.101175 26 C 4.722967 8.749610 12.494570 6.593599 7.747951 27 C 4.999981 8.099047 11.140523 4.953495 6.725429 28 C 6.100822 10.027778 13.603029 7.517136 8.763966 29 C 6.319825 9.463572 12.365177 6.122367 7.870783 30 C 6.794694 10.356152 13.551334 7.320714 8.825372 31 C 8.222056 11.748600 14.814036 8.546299 10.060173 32 H 2.777785 2.337281 6.101137 3.316701 4.136292 33 H 3.336024 3.898454 7.469112 2.614865 2.077558 34 H 3.494715 2.318612 6.360008 3.368834 2.063777 35 H 4.400011 4.956697 6.961359 2.559478 5.236197 36 H 4.789088 3.899946 5.474897 3.134121 5.219729 37 H 3.803895 4.596155 7.095946 3.870894 5.975642 38 H 5.272667 4.631070 6.425941 0.978405 2.456911 39 H 6.527123 4.507291 4.507516 2.344054 3.878999 40 H 6.968594 2.577428 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486754 42 H 5.952734 3.521143 6.183837 4.903524 2.135492 43 H 2.455605 6.854777 11.166504 6.236181 6.769883 44 H 8.089384 6.458294 7.225107 4.645606 3.142809 45 H 4.451788 8.718662 12.727389 7.086349 7.984325 46 H 4.934571 7.489665 10.225516 4.036627 6.090958 47 H 6.796939 10.879886 14.592156 8.551954 9.659174 48 H 7.142920 9.943524 12.487787 6.277594 8.182175 6 7 8 9 10 6 N 0.000000 7 N 5.101580 0.000000 8 N 6.975434 2.262421 0.000000 9 N 7.636524 10.690585 12.668353 0.000000 10 C 3.249965 3.008316 4.536205 10.423923 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594550 2.448726 3.626187 10.460606 1.555469 13 C 4.699037 3.474865 4.471760 11.876173 1.542524 14 C 3.052684 5.432920 7.086171 10.152001 2.572131 15 C 1.300049 4.923063 6.534028 8.898670 2.579089 16 C 5.544809 4.371205 4.768283 12.973604 2.584747 17 C 5.536542 3.756880 4.790415 12.280977 2.561133 18 C 1.385137 6.021915 7.786578 6.883029 4.476231 19 C 6.879921 5.300676 5.332352 14.276864 3.879293 20 C 6.874074 4.791874 5.348469 13.640217 3.859004 21 C 6.071167 2.209495 1.328106 12.277231 3.633287 22 C 2.321393 6.534299 8.006510 7.792605 4.860412 23 C 7.429814 5.449915 5.580044 14.556130 4.346131 24 C 2.464491 6.721480 8.615388 5.408929 5.583469 25 C 6.411535 1.326975 1.359074 11.712062 4.165253 26 C 3.758754 7.884441 9.661953 4.843261 6.870324 27 C 2.843886 6.539011 8.615508 4.844084 5.650680 28 C 4.896318 8.738730 10.580753 3.518778 7.971363 29 C 4.232141 7.541595 9.630601 3.518998 6.943155 30 C 5.092922 8.591383 10.572620 2.595945 8.010143 31 C 6.490362 9.719311 11.703510 1.164503 9.329039 32 H 3.335628 5.005871 6.149027 10.970523 2.149293 33 H 2.967556 2.749340 4.169463 9.486358 2.168151 34 H 4.086260 3.319492 3.931708 11.153641 2.198922 35 H 2.834960 5.341283 7.232174 9.379143 2.853575 36 H 4.090521 5.570201 7.055080 11.122095 2.787668 37 H 3.281394 6.433146 8.042164 10.193050 3.518990 38 H 3.805467 1.944136 4.082203 9.749139 1.947735 39 H 5.319035 3.592956 5.007489 11.589555 2.725974 40 H 7.606584 6.136823 5.891895 15.110981 4.740135 41 H 7.619215 5.362702 5.928910 14.056269 4.728916 42 H 6.426523 3.239004 2.155278 12.890739 4.038762 43 H 3.364660 7.402609 8.758829 7.761410 5.882720 44 H 7.113887 2.106051 2.154545 11.861954 5.001776 45 H 4.121813 8.286752 9.904603 5.642994 7.158862 46 H 2.464537 5.819662 7.981536 5.660366 4.877893 47 H 5.861690 9.676729 11.438428 3.502195 8.946563 48 H 4.859283 7.686045 9.837411 3.502663 7.269970 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545050 0.000000 14 C 1.539897 3.930676 3.090275 0.000000 15 C 1.512690 2.934174 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830855 4.512541 17 C 3.595623 3.655987 1.400565 3.660313 4.953288 18 C 3.694967 4.487535 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853460 5.853149 20 C 4.771169 4.823680 2.447805 4.713511 6.206885 21 C 4.946120 2.546769 3.675657 6.175911 5.475164 22 C 3.934203 4.642537 6.244015 4.770259 2.452308 23 C 5.093935 5.107461 2.803661 5.200857 6.559918 24 C 4.962743 5.602454 7.088413 5.365044 3.598181 25 C 5.687594 3.498803 4.298707 6.632432 6.185607 26 C 6.197981 6.732926 8.383738 6.649478 4.749572 27 C 5.245231 5.863054 7.108026 5.410411 4.138065 28 C 7.392167 7.861582 9.489709 7.728923 5.999435 29 C 6.610497 7.127930 8.378942 6.687857 5.526464 30 C 7.576838 8.041525 9.495005 7.752584 6.331706 31 C 8.953781 9.363754 10.795764 9.062221 7.744767 32 H 1.093016 2.828314 2.647812 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169257 2.593087 34 H 2.786217 1.089036 2.834935 4.261529 3.163093 35 H 2.176667 4.218142 3.561043 1.090707 2.764555 36 H 2.180660 4.265728 2.717940 1.092620 3.454366 37 H 2.170639 4.724993 4.031760 1.093238 2.722749 38 H 3.239519 2.427728 2.752696 3.809603 3.776348 39 H 3.791261 3.890162 2.135203 3.684452 4.987735 40 H 5.161796 5.108011 3.433495 5.623181 6.488254 41 H 5.656515 5.730082 3.432543 5.424212 7.066414 42 H 5.137818 2.884391 3.975486 6.451803 5.662989 43 H 4.967883 5.528201 7.248653 5.805889 3.511742 44 H 6.536370 4.482800 5.100661 7.351547 7.021486 45 H 6.385631 6.902495 8.649099 6.958681 4.881142 46 H 4.594132 5.276996 6.269364 4.646716 3.731807 47 H 8.330814 8.757062 10.470395 8.705170 6.895197 48 H 7.071113 7.561957 8.627931 7.012821 6.154753 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680962 6.871088 0.000000 19 C 1.387749 2.791077 8.042650 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832509 4.349189 6.861695 4.598947 5.043246 22 C 6.704448 7.352528 1.374925 8.056757 8.617652 23 C 2.371182 2.391544 8.696532 1.389568 1.388636 24 C 7.956118 7.852017 1.474281 9.310957 9.222942 25 C 4.978431 4.408496 7.282077 5.663213 5.153952 26 C 9.169255 9.210945 2.517339 10.538411 10.578980 27 C 8.162253 7.638969 2.491444 9.468311 9.013328 28 C 10.367463 10.208176 3.789821 11.729692 11.589797 29 C 9.484789 8.809032 3.773598 10.774416 10.173937 30 C 10.516848 10.035575 4.287107 11.844810 11.413530 31 C 11.864202 11.255066 5.718534 13.178136 12.623897 32 H 2.750862 3.875855 4.322178 3.984719 4.844643 33 H 4.150753 4.513165 3.658928 5.485816 5.770665 34 H 2.899293 4.129586 4.835631 4.175034 5.123457 35 H 4.565536 3.870043 4.130933 5.586563 5.018394 36 H 3.363667 3.039885 5.372649 4.149524 3.879230 37 H 4.544637 4.663526 4.312682 5.509722 5.607947 38 H 4.046032 2.921002 4.973094 5.105998 4.245969 39 H 3.357232 1.083063 6.672831 3.874101 2.149127 40 H 2.155451 3.874015 8.687987 1.082999 3.416599 41 H 3.846357 2.168143 8.978546 3.405854 1.083820 42 H 3.757878 4.831649 7.139069 4.450082 5.403123 43 H 7.626414 8.394229 2.219635 8.967044 9.645617 44 H 5.868719 4.968083 7.983557 6.453809 5.624163 45 H 9.290367 9.599875 2.749768 10.661676 10.942014 46 H 7.406465 6.686038 2.681213 8.667597 8.048302 47 H 11.295310 11.235198 4.663542 12.666263 12.615667 48 H 9.824324 8.891488 4.640254 11.059925 10.223847 21 22 23 24 25 21 C 0.000000 22 C 6.943530 0.000000 23 C 5.130010 8.900168 0.000000 24 C 7.838894 2.544335 9.852676 0.000000 25 C 2.099242 7.726563 5.714735 7.954806 0.000000 26 C 8.875700 3.033753 11.155508 1.407340 9.062563 27 C 8.002990 3.787532 9.818628 1.406729 7.763361 28 C 9.906671 4.420198 12.263404 2.432169 9.877394 29 C 9.129992 4.971517 11.055670 2.432768 8.695292 30 C 10.028731 5.233343 12.225634 2.812984 9.715964 31 C 11.250139 6.641050 13.498706 4.244426 10.785140 32 H 4.989974 4.226873 4.861450 5.705592 6.084176 33 H 3.204354 3.880160 6.150062 4.679466 3.884461 34 H 2.654966 4.679904 5.113836 6.092476 4.152840 35 H 6.455833 4.891570 5.748008 4.941105 6.582909 36 H 6.208082 5.794531 4.341104 6.430691 6.653212 37 H 7.054676 4.629018 5.957087 5.383674 7.647134 38 H 3.702103 5.725654 5.152250 5.656564 3.169411 39 H 4.719956 7.344057 3.376299 7.485030 4.333623 40 H 5.113702 8.551060 2.165314 10.020540 6.413254 41 H 5.820944 9.491625 2.147142 9.899239 5.615627 42 H 1.080711 7.015113 5.214211 8.232813 3.158100 43 H 7.691227 1.079839 9.873394 2.951834 8.542293 44 H 3.144123 8.542142 6.317043 8.513834 1.081197 45 H 9.027735 2.735457 11.396745 2.167940 9.441686 46 H 7.410757 4.055403 8.919599 2.150498 7.067199 47 H 10.752668 5.077622 13.250713 3.414145 10.782917 48 H 9.454795 5.912852 11.209510 3.415018 8.793938 26 27 28 29 30 26 C 0.000000 27 C 2.419237 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794908 1.388579 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831098 6.161248 8.101668 7.543508 8.420672 33 H 5.753316 4.998439 6.856778 6.234729 7.071521 34 H 7.117698 6.554783 8.336587 7.860069 8.672277 35 H 6.286214 4.731084 7.231244 5.922702 7.081972 36 H 7.731424 6.402918 8.796267 7.649346 8.767348 37 H 6.553782 5.576904 7.656961 6.835803 7.786762 38 H 6.978474 5.314453 7.832567 6.387549 7.581273 39 H 8.873480 7.092910 9.763122 8.170495 9.456585 40 H 11.189025 10.286701 12.429258 11.620350 12.634566 41 H 11.280870 9.559661 12.219550 10.643287 11.935890 42 H 9.202257 8.557276 10.313818 9.740831 10.566252 43 H 2.922951 4.331332 4.262293 5.333467 5.311592 44 H 9.618416 8.172713 10.319894 8.981341 10.032681 45 H 1.084345 3.408996 2.131669 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389760 3.253814 0.000000 34 H 10.033393 2.624759 1.777929 0.000000 35 H 8.326924 3.063757 4.293052 4.776094 0.000000 36 H 10.051057 2.499780 4.737125 4.549192 1.775339 37 H 9.100683 2.477726 4.869401 4.902243 1.773615 38 H 8.747881 4.050806 2.623052 3.475685 3.514873 39 H 10.607212 4.338208 4.556552 4.591281 3.577593 40 H 13.994731 4.506942 6.160115 4.655397 6.452268 41 H 13.083882 5.824740 6.625287 6.122377 5.582344 42 H 11.834101 4.954503 3.585456 2.555200 6.888085 43 H 6.648782 5.159574 4.729076 5.470678 5.943695 44 H 11.003341 7.017012 4.781301 5.205437 7.182644 45 H 4.589075 6.864601 5.938189 7.127252 6.754518 46 H 4.603498 5.596335 4.534246 6.062923 3.865588 47 H 2.682211 8.978475 7.733004 9.167298 8.253019 48 H 2.681944 8.070594 6.734589 8.387457 6.132318 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018169 4.842822 0.000000 39 H 3.205526 4.743862 2.432168 0.000000 40 H 4.946126 6.148571 6.084001 4.957014 0.000000 41 H 4.553335 6.318743 4.792742 2.499019 4.304711 42 H 6.468381 7.230200 4.530799 5.379995 4.749026 43 H 6.824757 5.582119 6.726607 8.407002 9.393422 44 H 7.344408 8.397262 3.696004 4.728867 7.239124 45 H 8.043923 6.773246 7.495899 9.373925 11.223385 46 H 5.569491 4.955092 4.423224 6.083604 9.538642 47 H 9.783353 8.575132 8.855468 10.816990 13.327650 48 H 7.892007 7.241925 6.479649 8.146947 11.963984 41 42 43 44 45 41 H 0.000000 42 H 6.270257 0.000000 43 H 10.538444 7.691448 0.000000 44 H 5.900746 4.174122 9.359333 0.000000 45 H 11.715206 9.232285 2.257336 10.079605 0.000000 46 H 8.547422 8.027510 4.805930 7.453291 4.302943 47 H 13.267472 11.112688 4.708280 11.231278 2.452843 48 H 10.589539 10.154069 6.355294 8.962248 4.963633 46 47 48 46 H 0.000000 47 H 4.961715 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690291 0.0620681 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1928611638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3084 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2431 663. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000003296 -0.000002420 2 9 0.000000521 -0.000002929 -0.000000600 3 9 -0.000000009 0.000000849 -0.000000172 4 8 -0.000000252 0.000001600 0.000000682 5 7 -0.000000309 -0.000001170 0.000003362 6 7 0.000000233 -0.000000062 -0.000001570 7 7 -0.000000468 0.000000383 0.000003868 8 7 -0.000000426 -0.000001785 0.000005999 9 7 -0.000000414 0.000003495 -0.000000003 10 6 -0.000000010 -0.000000067 0.000000025 11 6 0.000000326 -0.000000550 -0.000001869 12 6 0.000000116 -0.000001768 0.000001460 13 6 0.000000140 0.000000256 -0.000000079 14 6 0.000000205 0.000001148 -0.000003125 15 6 0.000000261 -0.000001198 -0.000001740 16 6 0.000000137 -0.000001219 -0.000000496 17 6 -0.000000427 0.000001827 0.000000286 18 6 0.000000350 -0.000001018 -0.000001636 19 6 0.000000028 -0.000001082 -0.000000586 20 6 -0.000000254 0.000002069 0.000000429 21 6 -0.000000426 -0.000002166 0.000004366 22 6 0.000000547 -0.000002863 -0.000002121 23 6 0.000000001 0.000000661 -0.000000265 24 6 0.000000165 -0.000000079 -0.000001270 25 6 -0.000000498 0.000000055 0.000005593 26 6 0.000000276 -0.000000928 -0.000001517 27 6 -0.000000142 0.000001677 -0.000000710 28 6 0.000000104 -0.000000003 -0.000001177 29 6 -0.000000240 0.000002633 -0.000000444 30 6 -0.000000094 0.000001788 -0.000000624 31 6 -0.000000366 0.000002694 -0.000000234 32 1 0.000000441 -0.000001628 -0.000002293 33 1 0.000000077 -0.000001656 0.000001553 34 1 0.000000225 -0.000002900 0.000001047 35 1 0.000000012 0.000002241 -0.000002716 36 1 0.000000155 0.000001527 -0.000003222 37 1 0.000000413 0.000000722 -0.000004503 38 1 -0.000000462 0.000001641 0.000001968 39 1 -0.000000467 0.000002962 0.000000717 40 1 0.000000370 -0.000002196 -0.000000845 41 1 -0.000000456 0.000003376 0.000000641 42 1 0.000000083 -0.000003615 0.000003753 43 1 0.000000673 -0.000003865 -0.000002317 44 1 -0.000000876 0.000001074 0.000006706 45 1 0.000000558 -0.000002306 -0.000001966 46 1 -0.000000257 0.000002358 -0.000000603 47 1 0.000000228 -0.000000703 -0.000001341 48 1 -0.000000502 0.000004017 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006706 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 0.000000242 RMS 0.000000053 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 21 29 DE= 6.37D-12 DEPred=-1.19D-11 R=-5.35D-01 Trust test=-5.35D-01 RLast= 2.14D-04 DXMaxT set to 9.37D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00237 0.00302 0.00334 0.00521 Eigenvalues --- 0.00712 0.00962 0.01384 0.01414 0.01467 Eigenvalues --- 0.01721 0.01742 0.01867 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02117 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02252 0.02400 Eigenvalues --- 0.02444 0.02534 0.02901 0.03749 0.04084 Eigenvalues --- 0.04802 0.04926 0.05300 0.05506 0.05602 Eigenvalues --- 0.05617 0.05735 0.05843 0.06206 0.07021 Eigenvalues --- 0.07953 0.08269 0.08322 0.09417 0.12717 Eigenvalues --- 0.14328 0.15208 0.15740 0.15960 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16021 0.16062 0.16139 0.16300 0.17075 Eigenvalues --- 0.17852 0.18930 0.19594 0.20154 0.21976 Eigenvalues --- 0.22423 0.22738 0.23053 0.23899 0.24011 Eigenvalues --- 0.24139 0.24299 0.24814 0.24976 0.24995 Eigenvalues --- 0.25095 0.25552 0.25769 0.25976 0.26377 Eigenvalues --- 0.26789 0.27544 0.28478 0.28751 0.30468 Eigenvalues --- 0.31356 0.31759 0.33148 0.34251 0.34426 Eigenvalues --- 0.34537 0.34664 0.34690 0.34840 0.35097 Eigenvalues --- 0.35365 0.35437 0.35469 0.35535 0.35549 Eigenvalues --- 0.35629 0.35652 0.35748 0.35908 0.36107 Eigenvalues --- 0.36280 0.40638 0.40997 0.41182 0.41430 Eigenvalues --- 0.41965 0.42506 0.43872 0.44289 0.45093 Eigenvalues --- 0.45696 0.46142 0.46298 0.46853 0.47097 Eigenvalues --- 0.47185 0.48071 0.48556 0.49308 0.50637 Eigenvalues --- 0.51252 0.53230 0.53690 0.54615 0.59260 Eigenvalues --- 0.63244 0.63862 1.25508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.49797180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30383 0.69617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33804 -0.00000 -0.00000 0.00000 -0.00000 3.33803 R2 3.25763 -0.00000 -0.00000 -0.00000 -0.00000 3.25763 R3 2.57287 0.00000 0.00000 -0.00000 0.00000 2.57288 R4 2.54978 -0.00000 -0.00000 0.00000 -0.00000 2.54978 R5 2.67580 -0.00000 -0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 0.00000 -0.00000 0.00000 1.84892 R7 2.57539 0.00000 0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 0.00000 0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 0.00000 -0.00000 0.00000 2.54547 R10 2.45674 0.00000 0.00000 -0.00000 0.00000 2.45674 R11 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 -0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 -0.00000 -0.00000 0.00000 -0.00000 2.50976 R14 2.56828 0.00000 0.00000 0.00000 0.00000 2.56828 R15 2.20059 0.00000 -0.00000 0.00000 0.00000 2.20059 R16 2.97107 0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 -0.00000 0.00000 -0.00000 2.85857 R21 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R22 2.06318 0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05798 0.00000 0.00000 -0.00000 0.00000 2.05798 R24 2.64291 0.00000 0.00000 -0.00000 0.00000 2.64291 R25 2.64669 0.00000 0.00000 -0.00000 0.00000 2.64669 R26 2.06114 -0.00000 -0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R31 2.04669 -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 0.000302 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.039901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764387 -1.779445 2.571808 2 9 0 -3.577806 -1.140205 1.742695 3 9 0 -7.049392 -1.128019 -1.421135 4 8 0 -0.882508 0.274769 -1.279518 5 7 0 -2.122595 2.064597 0.712728 6 7 0 1.551615 -1.020556 0.240177 7 7 0 -1.799610 2.771092 -0.407038 8 7 0 -3.447861 3.818556 0.735170 9 7 0 8.668362 0.996693 -1.656959 10 6 0 -1.573773 -0.217353 -0.145965 11 6 0 -0.893148 -1.575373 0.259522 12 6 0 -1.443530 0.809637 1.014989 13 6 0 -3.058535 -0.466844 -0.481551 14 6 0 -0.817722 -2.546390 -0.933255 15 6 0 0.479934 -1.401387 0.869935 16 6 0 -3.987575 -0.911354 0.464643 17 6 0 -3.547676 -0.258868 -1.777340 18 6 0 2.666123 -0.992171 1.062168 19 6 0 -5.327019 -1.141142 0.183692 20 6 0 -4.884571 -0.475334 -2.111664 21 6 0 -3.105482 2.705691 1.374055 22 6 0 2.426390 -1.373056 2.361350 23 6 0 -5.751936 -0.913070 -1.119507 24 6 0 3.961224 -0.571640 0.497036 25 6 0 -2.625625 3.807888 -0.346910 26 6 0 5.140509 -0.575942 1.265070 27 6 0 4.033299 -0.152263 -0.843790 28 6 0 6.350552 -0.174249 0.717582 29 6 0 5.238598 0.251402 -1.402774 30 6 0 6.408772 0.243744 -0.624364 31 6 0 7.654736 0.658804 -1.193860 32 1 0 -1.532600 -2.017243 1.027984 33 1 0 -0.385134 1.023933 1.175861 34 1 0 -1.874892 0.421363 1.936493 35 1 0 -0.168853 -2.144759 -1.712552 36 1 0 -1.810796 -2.717763 -1.355454 37 1 0 -0.414506 -3.508056 -0.604948 38 1 0 -1.073015 1.232085 -1.346815 39 1 0 -2.850955 0.074864 -2.536436 40 1 0 -6.007257 -1.483917 0.953541 41 1 0 -5.250439 -0.310825 -3.118512 42 1 0 -3.527335 2.336510 2.298003 43 1 0 3.115914 -1.435740 3.190012 44 1 0 -2.627047 4.576913 -1.106900 45 1 0 5.119629 -0.898241 2.300198 46 1 0 3.128918 -0.146609 -1.439780 47 1 0 7.251670 -0.183122 1.320689 48 1 0 5.280159 0.573212 -2.437597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466620 0.000000 3 F 8.799039 4.697008 0.000000 4 O 4.665272 4.289587 6.326004 0.000000 5 N 5.154367 3.667318 6.246559 2.951330 0.000000 6 N 2.575295 5.346291 8.760640 3.148379 4.820922 7 N 6.012901 4.804328 6.617527 2.798916 1.362839 8 N 7.242505 5.061749 6.487625 4.816475 2.198455 9 N 9.384148 12.887692 15.862465 9.585549 11.099576 10 C 3.910679 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406611 3.868632 12 C 3.741914 2.981035 6.412090 2.421899 1.458567 13 C 5.065634 2.381245 4.152940 2.433482 2.951352 14 C 3.921319 4.093425 6.409642 2.843068 5.066869 15 C 1.766412 4.158747 7.874927 3.047276 4.337155 16 C 5.270186 1.361507 3.602475 3.753722 3.520793 17 C 6.310399 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282649 10.028783 4.436374 5.691904 19 C 6.573869 2.343126 2.354190 4.888708 4.563439 20 C 7.452942 4.123806 2.364165 4.155916 4.696484 21 C 6.043752 3.892287 6.169671 4.229946 1.347004 22 C 1.723862 6.040474 10.205767 5.188453 5.935375 23 C 7.539156 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662369 11.190290 5.228220 6.633937 25 C 7.157470 5.454972 6.714674 4.048598 2.101175 26 C 4.722968 8.749601 12.494565 6.593585 7.747916 27 C 4.999982 8.099065 11.140533 4.953521 6.725493 28 C 6.100823 10.027772 13.603024 7.517125 8.763942 29 C 6.319826 9.463589 12.365186 6.122391 7.870845 30 C 6.794695 10.356158 13.551337 7.320720 8.825392 31 C 8.222057 11.748608 14.814039 8.546306 10.060196 32 H 2.777785 2.337279 6.101139 3.316701 4.136291 33 H 3.336014 3.898454 7.469111 2.614864 2.077558 34 H 3.494706 2.318613 6.360007 3.368834 2.063777 35 H 4.400015 4.956694 6.961357 2.559479 5.236198 36 H 4.789091 3.899941 5.474896 3.134124 5.219728 37 H 3.803902 4.596152 7.095945 3.870896 5.975643 38 H 5.272661 4.631070 6.425939 0.978405 2.456911 39 H 6.527121 4.507291 4.507516 2.344054 3.878997 40 H 6.968593 2.577429 2.617593 5.860255 5.266930 41 H 8.409204 5.207390 2.604827 4.775316 5.486751 42 H 5.952724 3.521145 6.183837 4.903524 2.135492 43 H 2.455604 6.854776 11.166504 6.236178 6.769880 44 H 8.089376 6.458295 7.225104 4.645607 3.142809 45 H 4.451789 8.718642 12.727379 7.086322 7.984252 46 H 4.934572 7.489694 10.225532 4.036679 6.091068 47 H 6.796939 10.879873 14.592148 8.551934 9.659125 48 H 7.142921 9.943549 12.487802 6.277632 8.182270 6 7 8 9 10 6 N 0.000000 7 N 5.101587 0.000000 8 N 6.975441 2.262421 0.000000 9 N 7.636524 10.690614 12.668387 0.000000 10 C 3.249968 3.008315 4.536205 10.423931 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594556 2.448726 3.626187 10.460624 1.555469 13 C 4.699039 3.474863 4.471760 11.876179 1.542524 14 C 3.052682 5.432921 7.086171 10.151993 2.572131 15 C 1.300049 4.923064 6.534029 8.898670 2.579089 16 C 5.544811 4.371204 4.768283 12.973610 2.584747 17 C 5.536544 3.756876 4.790413 12.280982 2.561133 18 C 1.385137 6.021917 7.786580 6.883030 4.476232 19 C 6.879922 5.300674 5.332351 14.276870 3.879293 20 C 6.874075 4.791870 5.348467 13.640220 3.859004 21 C 6.071173 2.209495 1.328106 12.277260 3.633287 22 C 2.321392 6.534295 8.006505 7.792607 4.860410 23 C 7.429815 5.449912 5.580042 14.556134 4.346131 24 C 2.464491 6.721489 8.615397 5.408929 5.583472 25 C 6.411542 1.326975 1.359074 11.712096 4.165253 26 C 3.758756 7.884404 9.661910 4.843261 6.870312 27 C 2.843884 6.539081 8.615583 4.844084 5.650704 28 C 4.896320 8.738704 10.580722 3.518778 7.971355 29 C 4.232140 7.541664 9.630678 3.518998 6.943177 30 C 5.092922 8.591405 10.572644 2.595945 8.010149 31 C 6.490362 9.719337 11.703540 1.164503 9.329047 32 H 3.335627 5.005870 6.149026 10.970522 2.149293 33 H 2.967564 2.749341 4.169463 9.486379 2.168151 34 H 4.086266 3.319493 3.931708 11.153659 2.198923 35 H 2.834959 5.341285 7.232175 9.379136 2.853575 36 H 4.090520 5.570202 7.055080 11.122088 2.787669 37 H 3.281391 6.433147 8.042164 10.193036 3.518991 38 H 3.805472 1.944136 4.082203 9.749155 1.947734 39 H 5.319036 3.592952 5.007487 11.589560 2.725975 40 H 7.606585 6.136821 5.891894 15.110987 4.740135 41 H 7.619216 5.362698 5.928907 14.056271 4.728916 42 H 6.426529 3.239004 2.155278 12.890766 4.038762 43 H 3.364660 7.402606 8.758825 7.761413 5.882718 44 H 7.113894 2.106051 2.154545 11.861990 5.001776 45 H 4.121817 8.286676 9.904512 5.642994 7.158837 46 H 2.464533 5.819787 7.981664 5.660366 4.877937 47 H 5.861692 9.676677 11.438366 3.502195 8.946546 48 H 4.859280 7.686154 9.837532 3.502664 7.270003 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090274 0.000000 15 C 1.512690 2.934174 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830852 4.512541 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487537 5.952373 4.305170 2.232450 19 C 4.455728 4.424712 2.458301 4.853458 5.853149 20 C 4.771170 4.823679 2.447805 4.713511 6.206885 21 C 4.946120 2.546769 3.675657 6.175911 5.475164 22 C 3.934203 4.642533 6.244014 4.770262 2.452308 23 C 5.093936 5.107461 2.803661 5.200856 6.559919 24 C 4.962743 5.602461 7.088415 5.365043 3.598182 25 C 5.687594 3.498804 4.298706 6.632433 6.185608 26 C 6.197984 6.732900 8.383728 6.649497 4.749573 27 C 5.245229 5.863103 7.108044 5.410384 4.138064 28 C 7.392169 7.861564 9.489702 7.728937 5.999436 29 C 6.610495 7.127976 8.378958 6.687832 5.526464 30 C 7.576838 8.041539 9.495010 7.752578 6.331706 31 C 8.953781 9.363771 10.795769 9.062214 7.744767 32 H 1.093016 2.828313 2.647812 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593088 34 H 2.786217 1.089036 2.834935 4.261528 3.163094 35 H 2.176667 4.218144 3.561042 1.090707 2.764556 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809604 3.776348 39 H 3.791262 3.890162 2.135203 3.684454 4.987735 40 H 5.161796 5.108011 3.433496 5.623178 6.488255 41 H 5.656516 5.730081 3.432543 5.424213 7.066414 42 H 5.137818 2.884391 3.975486 6.451802 5.662990 43 H 4.967882 5.528198 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100660 7.351548 7.021487 45 H 6.385637 6.902439 8.649080 6.958717 4.881145 46 H 4.594128 5.277081 6.269396 4.646664 3.731805 47 H 8.330817 8.757027 10.470381 8.705193 6.895198 48 H 7.071109 7.562026 8.627957 7.012782 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680963 6.871088 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394962 8.206907 2.430580 0.000000 21 C 3.832510 4.349187 6.861697 4.598947 5.043244 22 C 6.704447 7.352526 1.374925 8.056757 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956120 7.852019 1.474281 9.310959 9.222943 25 C 4.978430 4.408493 7.282079 5.663211 5.153949 26 C 9.169247 9.210937 2.517340 10.538404 10.578973 27 C 8.162269 7.638984 2.491444 9.468324 9.013340 28 C 10.367457 10.208169 3.789822 11.729688 11.589792 29 C 9.484804 8.809046 3.773598 10.774428 10.173948 30 C 10.516853 10.035578 4.287108 11.844815 11.413533 31 C 11.864208 11.255071 5.718535 13.178141 12.623900 32 H 2.750862 3.875856 4.322178 3.984720 4.844645 33 H 4.150753 4.513164 3.658930 5.485816 5.770664 34 H 2.899294 4.129586 4.835633 4.175034 5.123457 35 H 4.565534 3.870043 4.130935 5.586560 5.018393 36 H 3.363663 3.039886 5.372650 4.149521 3.879231 37 H 4.544635 4.663527 4.312683 5.509720 5.607947 38 H 4.046031 2.921000 4.973095 5.105997 4.245967 39 H 3.357232 1.083063 6.672831 3.874101 2.149127 40 H 2.155451 3.874016 8.687988 1.082999 3.416599 41 H 3.846357 2.168143 8.978546 3.405854 1.083820 42 H 3.757879 4.831648 7.139071 4.450083 5.403122 43 H 7.626413 8.394227 2.219636 8.967043 9.645616 44 H 5.868719 4.968080 7.983559 6.453807 5.624159 45 H 9.290349 9.599859 2.749769 10.661662 10.942002 46 H 7.406492 6.686065 2.681212 8.667619 8.048323 47 H 11.295298 11.235186 4.663543 12.666253 12.615656 48 H 9.824348 8.891511 4.640254 11.059944 10.223865 21 22 23 24 25 21 C 0.000000 22 C 6.943525 0.000000 23 C 5.130009 8.900167 0.000000 24 C 7.838902 2.544336 9.852678 0.000000 25 C 2.099242 7.726558 5.714732 7.954815 0.000000 26 C 8.875661 3.033753 11.155501 1.407340 9.062521 27 C 8.003058 3.787534 9.818639 1.406729 7.763437 28 C 9.906643 4.420198 12.263399 2.432170 9.877364 29 C 9.130059 4.971519 11.055681 2.432768 8.695370 30 C 10.028753 5.233344 12.225637 2.812984 9.715988 31 C 11.250165 6.641052 13.498710 4.244427 10.785170 32 H 4.989973 4.226872 4.861452 5.705592 6.084175 33 H 3.204354 3.880155 6.150062 4.679474 3.884461 34 H 2.654965 4.679901 5.113835 6.092482 4.152840 35 H 6.455834 4.891573 5.748006 4.941105 6.582911 36 H 6.208082 5.794533 4.341103 6.430690 6.653212 37 H 7.054676 4.629022 5.957087 5.383672 7.647134 38 H 3.702103 5.725651 5.152248 5.656569 3.169411 39 H 4.719954 7.344055 3.376299 7.485032 4.333620 40 H 5.113702 8.551060 2.165314 10.020542 6.413253 41 H 5.820941 9.491624 2.147142 9.899240 5.615623 42 H 1.080711 7.015108 5.214211 8.232821 3.158100 43 H 7.691223 1.079839 9.873394 2.951835 8.542290 44 H 3.144123 8.542138 6.317040 8.513843 1.081197 45 H 9.027653 2.735457 11.396733 2.167940 9.441599 46 H 7.410872 4.055405 8.919619 2.150498 7.067331 47 H 10.752613 5.077621 13.250704 3.414145 10.782857 48 H 9.454899 5.912854 11.209527 3.415018 8.794062 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431442 32 H 6.831101 6.161244 8.101670 7.543505 8.420671 33 H 5.753284 4.998497 6.856757 6.234783 7.071538 34 H 7.117674 6.554826 8.336572 7.860111 8.672291 35 H 6.286234 4.731055 7.231259 5.922675 7.081967 36 H 7.731441 6.402894 8.796280 7.649323 8.767343 37 H 6.553812 5.576860 7.656982 6.835762 7.786752 38 H 6.978451 5.314499 7.832551 6.387592 7.581285 39 H 8.873471 7.092926 9.763115 8.170509 9.456589 40 H 11.189019 10.286714 12.429254 11.620362 12.634570 41 H 11.280863 9.559671 12.219544 10.643297 11.935892 42 H 9.202220 8.557339 10.313791 9.740894 10.566273 43 H 2.922950 4.331335 4.262293 5.333471 5.311595 44 H 9.618372 8.172793 10.319863 8.981424 10.032707 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389780 3.253813 0.000000 34 H 10.033409 2.624758 1.777929 0.000000 35 H 8.326918 3.063757 4.293054 4.776095 0.000000 36 H 10.051051 2.499780 4.737125 4.549190 1.775339 37 H 9.100671 2.477726 4.869401 4.902243 1.773615 38 H 8.747896 4.050806 2.623052 3.475685 3.514875 39 H 10.607216 4.338210 4.556551 4.591280 3.577595 40 H 13.994736 4.506943 6.160115 4.655398 6.452265 41 H 13.083884 5.824742 6.625286 6.122376 5.582343 42 H 11.834125 4.954501 3.585456 2.555200 6.888086 43 H 6.648785 5.159573 4.729073 5.470675 5.943697 44 H 11.003373 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864608 5.938123 7.127199 6.754555 46 H 4.603498 5.596328 4.534347 6.062997 3.865528 47 H 2.682211 8.978479 7.732963 9.167265 8.253044 48 H 2.681945 8.070588 6.734669 8.387519 6.132274 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018171 4.842823 0.000000 39 H 3.205529 4.743864 2.432165 0.000000 40 H 4.946121 6.148568 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499019 4.304711 42 H 6.468379 7.230199 4.530799 5.379994 4.749027 43 H 6.824757 5.582122 6.726605 8.407000 9.393422 44 H 7.344409 8.397263 3.696005 4.728863 7.239123 45 H 8.043957 6.773305 7.495854 9.373909 11.223373 46 H 5.569445 4.955011 4.423311 6.083632 9.538662 47 H 9.783376 8.575169 8.855437 10.816977 13.327641 48 H 7.891970 7.241861 6.479717 8.146970 11.964002 41 42 43 44 45 41 H 0.000000 42 H 6.270256 0.000000 43 H 10.538443 7.691444 0.000000 44 H 5.900741 4.174122 9.359330 0.000000 45 H 11.715195 9.232205 2.257331 10.079515 0.000000 46 H 8.547440 8.027615 4.805934 7.453429 4.302943 47 H 13.267462 11.112634 4.708279 11.231214 2.452842 48 H 10.589554 10.154165 6.355299 8.962381 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690293 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1925307244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3056 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3346 3008. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000685 -0.000003352 -0.000002386 2 9 0.000000440 -0.000002877 -0.000000859 3 9 -0.000000060 0.000000842 -0.000000206 4 8 -0.000000246 0.000001583 0.000000629 5 7 -0.000000064 -0.000001390 0.000003180 6 7 0.000000232 -0.000000096 -0.000001502 7 7 -0.000000526 0.000000236 0.000004221 8 7 -0.000000387 -0.000001449 0.000005659 9 7 -0.000000433 0.000003499 0.000000010 10 6 0.000000007 -0.000000041 0.000000102 11 6 0.000000278 -0.000000517 -0.000001824 12 6 0.000000012 -0.000001552 0.000001447 13 6 -0.000000015 0.000000160 0.000000049 14 6 0.000000208 0.000001107 -0.000003142 15 6 0.000000310 -0.000001118 -0.000001820 16 6 0.000000172 -0.000001263 -0.000000342 17 6 -0.000000276 0.000001848 0.000000329 18 6 0.000000322 -0.000001056 -0.000001628 19 6 0.000000215 -0.000001047 -0.000000536 20 6 -0.000000322 0.000002081 0.000000299 21 6 -0.000000200 -0.000002299 0.000004241 22 6 0.000000597 -0.000002798 -0.000002164 23 6 -0.000000080 0.000000614 -0.000000119 24 6 0.000000128 -0.000000100 -0.000001314 25 6 -0.000000755 0.000000108 0.000005767 26 6 0.000000272 -0.000000959 -0.000001518 27 6 -0.000000126 0.000001719 -0.000000730 28 6 0.000000138 -0.000000046 -0.000001173 29 6 -0.000000314 0.000002649 -0.000000404 30 6 -0.000000162 0.000001767 -0.000000610 31 6 -0.000000273 0.000002727 -0.000000284 32 1 0.000000453 -0.000001623 -0.000002320 33 1 0.000000037 -0.000001664 0.000001556 34 1 0.000000244 -0.000002901 0.000001017 35 1 0.000000029 0.000002259 -0.000002731 36 1 0.000000155 0.000001527 -0.000003221 37 1 0.000000412 0.000000726 -0.000004505 38 1 -0.000000427 0.000001623 0.000001954 39 1 -0.000000438 0.000002963 0.000000693 40 1 0.000000370 -0.000002188 -0.000000866 41 1 -0.000000482 0.000003380 0.000000588 42 1 0.000000001 -0.000003647 0.000003902 43 1 0.000000731 -0.000003832 -0.000002323 44 1 -0.000000871 0.000001047 0.000006720 45 1 0.000000504 -0.000002357 -0.000001928 46 1 -0.000000232 0.000002387 -0.000000588 47 1 0.000000238 -0.000000722 -0.000001336 48 1 -0.000000504 0.000004046 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006720 RMS 0.000001828 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 0.000000024 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 21 30 DE= 4.55D-12 DEPred=-3.04D-11 R=-1.50D-01 Trust test=-1.50D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00235 0.00279 0.00328 0.00520 Eigenvalues --- 0.00716 0.00962 0.01387 0.01423 0.01470 Eigenvalues --- 0.01727 0.01743 0.01870 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02130 Eigenvalues --- 0.02131 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02252 0.02400 Eigenvalues --- 0.02444 0.02531 0.02910 0.03754 0.04021 Eigenvalues --- 0.04788 0.04895 0.05296 0.05501 0.05546 Eigenvalues --- 0.05617 0.05723 0.05876 0.06211 0.07026 Eigenvalues --- 0.07968 0.08274 0.08324 0.09415 0.12670 Eigenvalues --- 0.14251 0.15145 0.15639 0.15962 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16013 Eigenvalues --- 0.16022 0.16061 0.16137 0.16275 0.17080 Eigenvalues --- 0.17870 0.18911 0.19530 0.20032 0.21974 Eigenvalues --- 0.22415 0.22743 0.22955 0.23862 0.23973 Eigenvalues --- 0.24149 0.24300 0.24820 0.24946 0.24995 Eigenvalues --- 0.25093 0.25546 0.25773 0.25983 0.26323 Eigenvalues --- 0.26639 0.27582 0.28454 0.28748 0.30352 Eigenvalues --- 0.31287 0.31744 0.33506 0.34254 0.34428 Eigenvalues --- 0.34537 0.34676 0.34693 0.34826 0.35087 Eigenvalues --- 0.35359 0.35436 0.35458 0.35535 0.35568 Eigenvalues --- 0.35634 0.35656 0.35742 0.35915 0.36105 Eigenvalues --- 0.36435 0.40646 0.41006 0.41212 0.41312 Eigenvalues --- 0.41959 0.42474 0.43912 0.44224 0.45116 Eigenvalues --- 0.45689 0.46112 0.46274 0.46873 0.47104 Eigenvalues --- 0.47169 0.48073 0.48552 0.49411 0.50354 Eigenvalues --- 0.51191 0.53056 0.53674 0.54652 0.59283 Eigenvalues --- 0.63124 0.63936 1.25423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.01173481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59896 0.40104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 0.00000 0.00000 -0.00000 0.00000 3.25763 R3 2.57288 -0.00000 -0.00000 0.00000 0.00000 2.57288 R4 2.54978 -0.00000 0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 0.00000 0.00000 -0.00000 0.00000 2.67580 R6 1.84892 -0.00000 -0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 -0.00000 0.00000 0.00000 0.00000 2.57539 R8 2.75629 -0.00000 -0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 -0.00000 0.00000 0.00000 2.54547 R10 2.45674 0.00000 -0.00000 0.00000 0.00000 2.45674 R11 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 0.00000 0.00000 -0.00000 0.00000 2.50762 R13 2.50976 0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 -0.00000 -0.00000 -0.00000 -0.00000 2.56828 R15 2.20059 0.00000 -0.00000 0.00000 -0.00000 2.20059 R16 2.97107 0.00000 -0.00000 0.00000 0.00000 2.97107 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85857 0.00000 0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05798 0.00000 -0.00000 0.00000 0.00000 2.05798 R24 2.64291 0.00000 -0.00000 0.00000 0.00000 2.64291 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59823 -0.00000 -0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 -0.00000 -0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 0.00000 0.00000 -0.00000 -0.00000 2.62414 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65949 -0.00000 -0.00000 -0.00000 -0.00000 2.65949 R41 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R45 2.62403 -0.00000 -0.00000 0.00000 0.00000 2.62403 R46 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R47 2.65836 0.00000 0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 -0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R50 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0.00000 0.00642 D25 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D26 0.00598 0.00000 -0.00000 0.00000 0.00000 0.00598 D27 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D28 -0.00790 -0.00000 -0.00000 0.00000 -0.00000 -0.00790 D29 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D30 -0.92797 0.00000 0.00000 -0.00000 -0.00000 -0.92797 D31 1.24868 -0.00000 0.00000 -0.00000 -0.00000 1.24868 D32 -2.98754 0.00000 0.00000 -0.00000 -0.00000 -2.98754 D33 -2.99563 0.00000 0.00000 -0.00000 -0.00000 -2.99563 D34 -0.81899 -0.00000 0.00000 -0.00000 -0.00000 -0.81899 D35 1.22798 0.00000 0.00000 -0.00000 -0.00000 1.22798 D36 1.16632 0.00000 0.00000 -0.00000 -0.00000 1.16632 D37 -2.94022 -0.00000 0.00000 -0.00000 -0.00000 -2.94022 D38 -0.89325 0.00000 0.00000 -0.00000 -0.00000 -0.89326 D39 1.14723 -0.00000 -0.00000 0.00000 -0.00000 1.14723 D40 -0.93922 -0.00000 -0.00000 0.00000 -0.00000 -0.93922 D41 -3.03941 -0.00000 -0.00000 0.00000 -0.00000 -3.03941 D42 -3.08904 -0.00000 -0.00000 0.00000 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0.00298 D79 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D80 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D81 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D83 3.13294 -0.00000 -0.00000 -0.00000 -0.00000 3.13294 D84 -0.00729 -0.00000 -0.00000 0.00000 0.00000 -0.00729 D85 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D86 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D87 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D88 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D89 -3.09379 0.00000 0.00003 0.00000 0.00003 -3.09376 D90 0.04832 0.00000 0.00003 0.00000 0.00003 0.04835 D91 0.04906 0.00000 0.00003 0.00000 0.00003 0.04909 D92 -3.09201 0.00000 0.00003 -0.00000 0.00003 -3.09198 D93 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D94 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171 D95 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 D99 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D100 3.13819 -0.00000 -0.00000 0.00000 0.00000 3.13819 D101 -3.13930 -0.00000 0.00000 -0.00000 0.00000 -3.13929 D102 0.00580 0.00000 0.00000 -0.00000 0.00000 0.00580 D103 0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00179 D104 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D105 3.13977 -0.00000 -0.00000 0.00000 -0.00000 3.13977 D106 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D107 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D108 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D109 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D110 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D111 3.13709 -0.00000 -0.00000 -0.00000 -0.00000 3.13708 D112 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00280 D113 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D114 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D115 3.14015 -0.00000 -0.00000 0.00000 -0.00000 3.14015 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D119 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D120 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D121 0.00062 -0.00000 0.00000 -0.00000 0.00000 0.00062 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D124 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.107940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779437 2.571814 2 9 0 -3.577807 -1.140201 1.742697 3 9 0 -7.049389 -1.128025 -1.421138 4 8 0 -0.882506 0.274766 -1.279517 5 7 0 -2.122597 2.064599 0.712724 6 7 0 1.551615 -1.020555 0.240181 7 7 0 -1.799609 2.771092 -0.407043 8 7 0 -3.447865 3.818556 0.735157 9 7 0 8.668360 0.996694 -1.656963 10 6 0 -1.573773 -0.217352 -0.145963 11 6 0 -0.893148 -1.575371 0.259528 12 6 0 -1.443531 0.809640 1.014989 13 6 0 -3.058534 -0.466845 -0.481550 14 6 0 -0.817721 -2.546393 -0.933246 15 6 0 0.479934 -1.401383 0.869941 16 6 0 -3.987575 -0.911354 0.464643 17 6 0 -3.547674 -0.258872 -1.777341 18 6 0 2.666124 -0.992169 1.062171 19 6 0 -5.327018 -1.141143 0.183691 20 6 0 -4.884568 -0.475340 -2.111666 21 6 0 -3.105487 2.705692 1.374045 22 6 0 2.426392 -1.373050 2.361354 23 6 0 -5.751934 -0.913074 -1.119509 24 6 0 3.961224 -0.571640 0.497037 25 6 0 -2.625626 3.807887 -0.346920 26 6 0 5.140516 -0.575974 1.265060 27 6 0 4.033292 -0.152231 -0.843779 28 6 0 6.350559 -0.174281 0.717572 29 6 0 5.238590 0.251433 -1.402765 30 6 0 6.408771 0.243745 -0.624365 31 6 0 7.654735 0.658804 -1.193863 32 1 0 -1.532600 -2.017240 1.027992 33 1 0 -0.385135 1.023937 1.175861 34 1 0 -1.874895 0.421368 1.936493 35 1 0 -0.168853 -2.144764 -1.712544 36 1 0 -1.810796 -2.717767 -1.355444 37 1 0 -0.414505 -3.508057 -0.604936 38 1 0 -1.073013 1.232083 -1.346816 39 1 0 -2.850952 0.074859 -2.536437 40 1 0 -6.007258 -1.483917 0.953540 41 1 0 -5.250435 -0.310833 -3.118514 42 1 0 -3.527342 2.336513 2.297994 43 1 0 3.115916 -1.435730 3.190016 44 1 0 -2.627047 4.576910 -1.106912 45 1 0 5.119642 -0.898301 2.300180 46 1 0 3.128905 -0.146554 -1.439761 47 1 0 7.251682 -0.183178 1.320669 48 1 0 5.280145 0.573268 -2.437580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466623 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665272 4.289587 6.326004 0.000000 5 N 5.154368 3.667318 6.246559 2.951330 0.000000 6 N 2.575295 5.346292 8.760639 3.148378 4.820923 7 N 6.012902 4.804329 6.617529 2.798916 1.362839 8 N 7.242507 5.061747 6.487622 4.816474 2.198455 9 N 9.384147 12.887692 15.862461 9.585545 11.099575 10 C 3.910680 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741916 2.981035 6.412090 2.421899 1.458567 13 C 5.065635 2.381245 4.152940 2.433482 2.951352 14 C 3.921318 4.093424 6.409641 2.843069 5.066869 15 C 1.766412 4.158748 7.874927 3.047275 4.337155 16 C 5.270189 1.361507 3.602475 3.753722 3.520793 17 C 6.310400 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028782 4.436373 5.691906 19 C 6.573871 2.343126 2.354190 4.888708 4.563439 20 C 7.452943 4.123806 2.364165 4.155916 4.696483 21 C 6.043754 3.892285 6.169668 4.229945 1.347004 22 C 1.723862 6.040477 10.205768 5.188453 5.935377 23 C 7.539158 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662370 11.190289 5.228219 6.633939 25 C 7.157471 5.454971 6.714674 4.048598 2.101175 26 C 4.722968 8.749608 12.494567 6.593590 7.747936 27 C 4.999981 8.099060 11.140527 4.953511 6.725475 28 C 6.100823 10.027778 13.603026 7.517129 8.763958 29 C 6.319826 9.463585 12.365180 6.122381 7.870828 30 C 6.794695 10.356159 13.551334 7.320717 8.825392 31 C 8.222057 11.748608 14.814036 8.546303 10.060196 32 H 2.777785 2.337279 6.101139 3.316702 4.136290 33 H 3.336014 3.898454 7.469111 2.614864 2.077558 34 H 3.494709 2.318613 6.360007 3.368834 2.063777 35 H 4.400014 4.956693 6.961354 2.559480 5.236198 36 H 4.789091 3.899939 5.474894 3.134125 5.219728 37 H 3.803901 4.596151 7.095944 3.870896 5.975643 38 H 5.272661 4.631070 6.425939 0.978405 2.456911 39 H 6.527122 4.507291 4.507515 2.344054 3.878996 40 H 6.968596 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486751 42 H 5.952728 3.521142 6.183832 4.903523 2.135492 43 H 2.455604 6.854779 11.166505 6.236176 6.769881 44 H 8.089376 6.458295 7.225104 4.645606 3.142809 45 H 4.451789 8.718654 12.727384 7.086332 7.984286 46 H 4.934571 7.489684 10.225523 4.036658 6.091031 47 H 6.796940 10.879882 14.592151 8.551941 9.659151 48 H 7.142920 9.943541 12.487793 6.277617 8.182241 6 7 8 9 10 6 N 0.000000 7 N 5.101587 0.000000 8 N 6.975442 2.262421 0.000000 9 N 7.636524 10.690611 12.668388 0.000000 10 C 3.249967 3.008316 4.536204 10.423929 0.000000 11 C 2.507003 4.489736 5.987257 10.085181 1.572224 12 C 3.594557 2.448726 3.626187 10.460624 1.555469 13 C 4.699038 3.474864 4.471758 11.876177 1.542524 14 C 3.052682 5.432922 7.086169 10.151993 2.572131 15 C 1.300049 4.923063 6.534029 8.898670 2.579089 16 C 5.544811 4.371205 4.768281 12.973609 2.584747 17 C 5.536543 3.756877 4.790410 12.280978 2.561133 18 C 1.385137 6.021918 7.786583 6.883030 4.476232 19 C 6.879922 5.300676 5.332349 14.276868 3.879293 20 C 6.874074 4.791872 5.348463 13.640216 3.859004 21 C 6.071175 2.209495 1.328106 12.277261 3.633286 22 C 2.321392 6.534295 8.006508 7.792607 4.860410 23 C 7.429814 5.449913 5.580039 14.556131 4.346131 24 C 2.464491 6.721489 8.615400 5.408929 5.583472 25 C 6.411542 1.326975 1.359074 11.712094 4.165253 26 C 3.758755 7.884422 9.661935 4.843262 6.870318 27 C 2.843884 6.539059 8.615562 4.844084 5.650696 28 C 4.896319 8.738719 10.580745 3.518778 7.971359 29 C 4.232140 7.541644 9.630659 3.518998 6.943169 30 C 5.092922 8.591403 10.572646 2.595945 8.010148 31 C 6.490362 9.719334 11.703541 1.164503 9.329045 32 H 3.335628 5.005870 6.149024 10.970522 2.149293 33 H 2.967565 2.749341 4.169464 9.486380 2.168150 34 H 4.086268 3.319493 3.931708 11.153660 2.198923 35 H 2.834959 5.341286 7.232174 9.379135 2.853575 36 H 4.090520 5.570203 7.055078 11.122087 2.787669 37 H 3.281390 6.433148 8.042163 10.193036 3.518991 38 H 3.805471 1.944136 4.082202 9.749151 1.947734 39 H 5.319035 3.592953 5.007484 11.589555 2.725975 40 H 7.606585 6.136823 5.891892 15.110986 4.740135 41 H 7.619214 5.362699 5.928903 14.056266 4.728916 42 H 6.426531 3.239004 2.155278 12.890770 4.038761 43 H 3.364660 7.402605 8.758828 7.761413 5.882718 44 H 7.113894 2.106051 2.154545 11.861987 5.001776 45 H 4.121815 8.286709 9.904555 5.642994 7.158848 46 H 2.464534 5.819744 7.981621 5.660366 4.877920 47 H 5.861691 9.676703 11.438401 3.502195 8.946554 48 H 4.859281 7.686119 9.837496 3.502664 7.269991 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830851 4.512541 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487540 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853456 5.853150 20 C 4.771170 4.823679 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675654 6.175910 5.475165 22 C 3.934203 4.642536 6.244015 4.770261 2.452308 23 C 5.093936 5.107461 2.803661 5.200854 6.559919 24 C 4.962743 5.602463 7.088414 5.365042 3.598182 25 C 5.687594 3.498804 4.298705 6.632433 6.185608 26 C 6.197983 6.732915 8.383733 6.649488 4.749573 27 C 5.245229 5.863089 7.108037 5.410392 4.138064 28 C 7.392168 7.861577 9.489705 7.728929 5.999436 29 C 6.610495 7.127965 8.378952 6.687838 5.526464 30 C 7.576837 8.041540 9.495009 7.752577 6.331706 31 C 8.953780 9.363772 10.795767 9.062213 7.744767 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163096 35 H 2.176667 4.218144 3.561041 1.090707 2.764555 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791262 3.890161 2.135203 3.684455 4.987735 40 H 5.161796 5.108011 3.433496 5.623176 6.488255 41 H 5.656516 5.730080 3.432543 5.424212 7.066414 42 H 5.137817 2.884391 3.975483 6.451800 5.662991 43 H 4.967882 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100659 7.351548 7.021486 45 H 6.385635 6.902465 8.649089 6.958702 4.881144 46 H 4.594129 5.277052 6.269383 4.646681 3.731805 47 H 8.330815 8.757047 10.470388 8.705182 6.895198 48 H 7.071109 7.562006 8.627946 7.012793 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871087 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832507 4.349184 6.861701 4.598944 5.043241 22 C 6.704449 7.352527 1.374925 8.056759 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956121 7.852017 1.474281 9.310959 9.222941 25 C 4.978430 4.408492 7.282080 5.663211 5.153948 26 C 9.169252 9.210939 2.517340 10.538408 10.578975 27 C 8.162263 7.638976 2.491444 9.468318 9.013333 28 C 10.367461 10.208171 3.789822 11.729691 11.589793 29 C 9.484799 8.809039 3.773598 10.774423 10.173941 30 C 10.516853 10.035575 4.287108 11.844814 11.413529 31 C 11.864207 11.255067 5.718535 13.178140 12.623897 32 H 2.750863 3.875857 4.322178 3.984721 4.844646 33 H 4.150753 4.513164 3.658933 5.485816 5.770664 34 H 2.899294 4.129585 4.835636 4.175034 5.123457 35 H 4.565532 3.870041 4.130934 5.586558 5.018391 36 H 3.363661 3.039886 5.372649 4.149518 3.879230 37 H 4.544634 4.663527 4.312681 5.509719 5.607947 38 H 4.046031 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874016 8.687990 1.082999 3.416599 41 H 3.846357 2.168142 8.978544 3.405853 1.083820 42 H 3.757875 4.831644 7.139076 4.450079 5.403117 43 H 7.626415 8.394228 2.219636 8.967045 9.645617 44 H 5.868719 4.968080 7.983560 6.453807 5.624159 45 H 9.290359 9.599866 2.749769 10.661670 10.942007 46 H 7.406481 6.686052 2.681212 8.667609 8.048311 47 H 11.295305 11.235190 4.663543 12.666259 12.615659 48 H 9.824339 8.891500 4.640254 11.059936 10.223854 21 22 23 24 25 21 C 0.000000 22 C 6.943529 0.000000 23 C 5.130006 8.900168 0.000000 24 C 7.838906 2.544336 9.852677 0.000000 25 C 2.099242 7.726560 5.714732 7.954817 0.000000 26 C 8.875684 3.033754 11.155504 1.407340 9.062543 27 C 8.003040 3.787533 9.818633 1.406729 7.763414 28 C 9.906664 4.420198 12.263401 2.432170 9.877383 29 C 9.130043 4.971518 11.055674 2.432768 8.695348 30 C 10.028755 5.233344 12.225634 2.812984 9.715987 31 C 11.250167 6.641052 13.498707 4.244426 10.785168 32 H 4.989971 4.226872 4.861452 5.705592 6.084175 33 H 3.204355 3.880157 6.150062 4.679477 3.884461 34 H 2.654966 4.679904 5.113835 6.092485 4.152840 35 H 6.455833 4.891572 5.748004 4.941104 6.582910 36 H 6.208079 5.794533 4.341101 6.430689 6.653212 37 H 7.054675 4.629020 5.957086 5.383670 7.647134 38 H 3.702102 5.725650 5.152248 5.656568 3.169411 39 H 4.719951 7.344055 3.376299 7.485029 4.333619 40 H 5.113700 8.551062 2.165314 10.020542 6.413253 41 H 5.820938 9.491624 2.147142 9.899237 5.615622 42 H 1.080711 7.015113 5.214206 8.232826 3.158100 43 H 7.691227 1.079839 9.873395 2.951835 8.542291 44 H 3.144123 8.542139 6.317040 8.513844 1.081197 45 H 9.027693 2.735458 11.396739 2.167940 9.441638 46 H 7.410834 4.055403 8.919609 2.150498 7.067286 47 H 10.752645 5.077622 13.250708 3.414145 10.782888 48 H 9.454869 5.912853 11.209518 3.415018 8.794023 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431442 32 H 6.831100 6.161245 8.101669 7.543505 8.420671 33 H 5.753303 4.998482 6.856772 6.234770 7.071540 34 H 7.117689 6.554815 8.336585 7.860101 8.672292 35 H 6.286225 4.731063 7.231251 5.922682 7.081966 36 H 7.731433 6.402901 8.796273 7.649329 8.767343 37 H 6.553798 5.576873 7.656970 6.835773 7.786751 38 H 6.978461 5.314483 7.832559 6.387578 7.581282 39 H 8.873473 7.092917 9.763116 8.170501 9.456585 40 H 11.189024 10.286709 12.429258 11.620357 12.634570 41 H 11.280864 9.559664 12.219544 10.643289 11.935888 42 H 9.202244 8.557323 10.313813 9.740880 10.566277 43 H 2.922951 4.331334 4.262294 5.333470 5.311595 44 H 9.618394 8.172768 10.319882 8.981399 10.032705 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389781 3.253812 0.000000 34 H 10.033411 2.624756 1.777929 0.000000 35 H 8.326917 3.063757 4.293055 4.776095 0.000000 36 H 10.051050 2.499780 4.737126 4.549190 1.775339 37 H 9.100670 2.477726 4.869402 4.902243 1.773615 38 H 8.747893 4.050806 2.623052 3.475685 3.514876 39 H 10.607212 4.338211 4.556551 4.591280 3.577594 40 H 13.994736 4.506943 6.160115 4.655398 6.452263 41 H 13.083879 5.824743 6.625286 6.122376 5.582341 42 H 11.834129 4.954499 3.585457 2.555200 6.888084 43 H 6.648785 5.159574 4.729074 5.470678 5.943697 44 H 11.003370 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864606 5.938153 7.127225 6.754540 46 H 4.603498 5.596330 4.534315 6.062973 3.865548 47 H 2.682211 8.978477 7.732986 9.167285 8.253032 48 H 2.681945 8.070589 6.734646 8.387502 6.132288 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205531 4.743865 2.432166 0.000000 40 H 4.946119 6.148567 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499019 4.304710 42 H 6.468376 7.230198 4.530798 5.379991 4.749023 43 H 6.824757 5.582121 6.726603 8.407000 9.393425 44 H 7.344409 8.397263 3.696004 4.728862 7.239123 45 H 8.043943 6.773280 7.495872 9.373914 11.223381 46 H 5.569461 4.955038 4.423279 6.083618 9.538653 47 H 9.783365 8.575151 8.855450 10.816980 13.327648 48 H 7.891981 7.241881 6.479693 8.146958 11.963994 41 42 43 44 45 41 H 0.000000 42 H 6.270251 0.000000 43 H 10.538443 7.691449 0.000000 44 H 5.900741 4.174122 9.359330 0.000000 45 H 11.715198 9.232246 2.257335 10.079554 0.000000 46 H 8.547429 8.027581 4.805932 7.453381 4.302943 47 H 13.267464 11.112667 4.708281 11.231246 2.452842 48 H 10.589543 10.154138 6.355297 8.962339 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690293 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1926054715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1635 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2431 663. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003345 -0.000002388 2 9 0.000000461 -0.000002901 -0.000000742 3 9 -0.000000091 0.000000833 -0.000000205 4 8 -0.000000271 0.000001539 0.000000652 5 7 -0.000000288 -0.000001221 0.000003331 6 7 0.000000146 -0.000000117 -0.000001505 7 7 -0.000000451 0.000000309 0.000004014 8 7 -0.000000460 -0.000001623 0.000005936 9 7 -0.000000464 0.000003482 0.000000026 10 6 -0.000000007 -0.000000084 0.000000079 11 6 0.000000255 -0.000000481 -0.000001852 12 6 0.000000078 -0.000001666 0.000001473 13 6 -0.000000006 0.000000197 -0.000000033 14 6 0.000000211 0.000001114 -0.000003148 15 6 0.000000363 -0.000001118 -0.000001844 16 6 0.000000207 -0.000001228 -0.000000485 17 6 -0.000000301 0.000001823 0.000000375 18 6 0.000000323 -0.000001035 -0.000001643 19 6 0.000000144 -0.000001068 -0.000000512 20 6 -0.000000272 0.000002083 0.000000338 21 6 -0.000000247 -0.000002281 0.000004310 22 6 0.000000579 -0.000002839 -0.000002119 23 6 -0.000000031 0.000000648 -0.000000178 24 6 0.000000185 -0.000000103 -0.000001278 25 6 -0.000000575 0.000000035 0.000005622 26 6 0.000000258 -0.000000950 -0.000001509 27 6 -0.000000141 0.000001713 -0.000000766 28 6 0.000000111 -0.000000053 -0.000001122 29 6 -0.000000310 0.000002637 -0.000000443 30 6 -0.000000156 0.000001770 -0.000000616 31 6 -0.000000234 0.000002750 -0.000000308 32 1 0.000000456 -0.000001623 -0.000002325 33 1 0.000000032 -0.000001632 0.000001566 34 1 0.000000243 -0.000002886 0.000001008 35 1 0.000000020 0.000002252 -0.000002720 36 1 0.000000171 0.000001531 -0.000003212 37 1 0.000000409 0.000000736 -0.000004511 38 1 -0.000000419 0.000001637 0.000001957 39 1 -0.000000452 0.000002951 0.000000716 40 1 0.000000370 -0.000002193 -0.000000851 41 1 -0.000000486 0.000003381 0.000000593 42 1 0.000000053 -0.000003610 0.000003798 43 1 0.000000738 -0.000003832 -0.000002312 44 1 -0.000000879 0.000001086 0.000006690 45 1 0.000000513 -0.000002324 -0.000001937 46 1 -0.000000224 0.000002373 -0.000000593 47 1 0.000000246 -0.000000699 -0.000001326 48 1 -0.000000501 0.000004032 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006690 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000020 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 21 31 DE= -7.73D-12 DEPred=-8.11D-12 R= 9.53D-01 Trust test= 9.53D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00238 0.00312 0.00338 0.00528 Eigenvalues --- 0.00713 0.00961 0.01392 0.01414 0.01469 Eigenvalues --- 0.01717 0.01742 0.01870 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02117 0.02130 Eigenvalues --- 0.02131 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02253 0.02402 Eigenvalues --- 0.02444 0.02537 0.02907 0.03752 0.04122 Eigenvalues --- 0.04791 0.04916 0.05297 0.05506 0.05596 Eigenvalues --- 0.05617 0.05747 0.05860 0.06233 0.07039 Eigenvalues --- 0.07919 0.08288 0.08329 0.09415 0.12723 Eigenvalues --- 0.14295 0.15169 0.15728 0.15963 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16015 Eigenvalues --- 0.16021 0.16062 0.16139 0.16319 0.17084 Eigenvalues --- 0.17859 0.18924 0.19569 0.20098 0.21979 Eigenvalues --- 0.22424 0.22755 0.23047 0.23914 0.24006 Eigenvalues --- 0.24153 0.24311 0.24818 0.24961 0.24995 Eigenvalues --- 0.25094 0.25542 0.25774 0.26009 0.26327 Eigenvalues --- 0.26761 0.27594 0.28489 0.28780 0.30444 Eigenvalues --- 0.31311 0.31752 0.33015 0.34259 0.34426 Eigenvalues --- 0.34537 0.34652 0.34687 0.34832 0.35092 Eigenvalues --- 0.35356 0.35436 0.35463 0.35535 0.35559 Eigenvalues --- 0.35631 0.35654 0.35736 0.35910 0.36109 Eigenvalues --- 0.36224 0.40680 0.41043 0.41211 0.41394 Eigenvalues --- 0.41970 0.42500 0.43877 0.44198 0.45076 Eigenvalues --- 0.45699 0.46131 0.46273 0.46852 0.47095 Eigenvalues --- 0.47174 0.48083 0.48575 0.49323 0.50631 Eigenvalues --- 0.51212 0.53193 0.53697 0.54648 0.59190 Eigenvalues --- 0.63196 0.63467 1.25502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.58885236D-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: 0.62600 0.37400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 0.00000 0.00000 3.33803 R2 3.25763 -0.00000 -0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 0.00000 -0.00000 0.00000 0.00000 2.57288 R4 2.54978 0.00000 0.00000 -0.00000 0.00000 2.54978 R5 2.67580 -0.00000 -0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 0.00000 0.00000 0.00000 1.84892 R7 2.57539 0.00000 -0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 -0.00000 0.00000 0.00000 2.75629 R9 2.54547 -0.00000 -0.00000 0.00000 -0.00000 2.54547 R10 2.45674 -0.00000 -0.00000 0.00000 -0.00000 2.45674 R11 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 -0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 0.00000 0.00000 -0.00000 0.00000 2.56828 R15 2.20059 -0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 -0.00000 -0.00000 -0.00000 -0.00000 2.97107 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 0.00000 0.00000 0.00000 0.00000 2.85857 R21 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R22 2.06318 0.00000 -0.00000 0.00000 -0.00000 2.06318 R23 2.05798 0.00000 -0.00000 0.00000 0.00000 2.05798 R24 2.64291 0.00000 -0.00000 0.00000 -0.00000 2.64291 R25 2.64669 -0.00000 -0.00000 0.00000 -0.00000 2.64669 R26 2.06114 -0.00000 -0.00000 0.00000 0.00000 2.06114 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59823 0.00000 0.00000 -0.00000 0.00000 2.59823 R33 2.78599 0.00000 0.00000 -0.00000 0.00000 2.78599 R34 2.62590 0.00000 0.00000 -0.00000 0.00000 2.62590 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 -0.00000 0.00000 -0.00000 -0.00000 2.62414 R37 2.04812 -0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65949 -0.00000 0.00000 -0.00000 -0.00000 2.65949 R41 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R42 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R43 2.62210 -0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R45 2.62403 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65591 0.00000 -0.00000 0.00000 0.00000 2.65591 R50 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R51 2.70503 0.00000 -0.00000 0.00000 0.00000 2.70503 A1 1.55797 0.00000 -0.00000 0.00000 0.00000 1.55797 A2 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A3 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A4 1.90667 0.00000 0.00000 0.00000 0.00000 1.90667 A5 2.27507 -0.00000 -0.00000 -0.00000 -0.00000 2.27507 A6 1.96256 -0.00000 0.00000 0.00000 0.00000 1.96256 A7 1.79290 -0.00000 0.00000 -0.00000 -0.00000 1.79290 A8 1.79309 0.00000 -0.00000 0.00000 0.00000 1.79309 A9 1.87059 0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93046 -0.00000 -0.00000 -0.00000 -0.00000 1.93046 A12 1.91936 -0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A14 1.92811 0.00000 0.00000 0.00000 0.00000 1.92812 A15 1.94561 0.00000 -0.00000 -0.00000 -0.00000 1.94561 A16 1.97978 -0.00000 0.00000 -0.00000 0.00000 1.97978 A17 1.85173 -0.00000 0.00000 -0.00000 -0.00000 1.85173 A18 1.91839 0.00000 0.00000 -0.00000 0.00000 1.91839 A19 1.89475 -0.00000 -0.00000 0.00000 -0.00000 1.89475 A20 1.86903 0.00000 -0.00000 0.00000 0.00000 1.86903 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88913 -0.00000 -0.00000 -0.00000 -0.00000 1.88913 A23 1.87308 -0.00000 -0.00000 -0.00000 -0.00000 1.87308 A24 1.89731 -0.00000 0.00000 0.00000 0.00000 1.89731 A25 1.94227 -0.00000 -0.00000 0.00000 0.00000 1.94227 A26 1.90634 0.00000 -0.00000 0.00000 0.00000 1.90634 A27 2.14555 0.00000 -0.00000 0.00000 0.00000 2.14555 A28 2.10997 -0.00000 -0.00000 -0.00000 -0.00000 2.10997 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92877 0.00000 0.00000 -0.00000 0.00000 1.92877 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A33 1.89904 0.00000 -0.00000 0.00000 -0.00000 1.89904 A34 1.89554 -0.00000 -0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A36 1.97867 -0.00000 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-3.14071 D115 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D119 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D120 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D121 0.00062 0.00000 -0.00000 -0.00000 -0.00000 0.00062 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D124 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.944405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779439 2.571812 2 9 0 -3.577807 -1.140202 1.742696 3 9 0 -7.049390 -1.128023 -1.421138 4 8 0 -0.882506 0.274767 -1.279517 5 7 0 -2.122596 2.064598 0.712726 6 7 0 1.551615 -1.020555 0.240179 7 7 0 -1.799609 2.771092 -0.407041 8 7 0 -3.447864 3.818556 0.735162 9 7 0 8.668361 0.996693 -1.656962 10 6 0 -1.573773 -0.217352 -0.145963 11 6 0 -0.893148 -1.575372 0.259526 12 6 0 -1.443531 0.809639 1.014989 13 6 0 -3.058534 -0.466845 -0.481551 14 6 0 -0.817721 -2.546392 -0.933249 15 6 0 0.479934 -1.401384 0.869939 16 6 0 -3.987575 -0.911354 0.464643 17 6 0 -3.547675 -0.258870 -1.777340 18 6 0 2.666124 -0.992170 1.062170 19 6 0 -5.327018 -1.141143 0.183691 20 6 0 -4.884569 -0.475338 -2.111665 21 6 0 -3.105485 2.705692 1.374049 22 6 0 2.426391 -1.373052 2.361352 23 6 0 -5.751935 -0.913072 -1.119508 24 6 0 3.961224 -0.571640 0.497037 25 6 0 -2.625626 3.807887 -0.346916 26 6 0 5.140513 -0.575962 1.265063 27 6 0 4.033295 -0.152243 -0.843783 28 6 0 6.350556 -0.174269 0.717576 29 6 0 5.238593 0.251421 -1.402768 30 6 0 6.408771 0.243744 -0.624365 31 6 0 7.654735 0.658804 -1.193862 32 1 0 -1.532600 -2.017241 1.027989 33 1 0 -0.385135 1.023935 1.175861 34 1 0 -1.874894 0.421366 1.936493 35 1 0 -0.168853 -2.144762 -1.712547 36 1 0 -1.810796 -2.717766 -1.355447 37 1 0 -0.414506 -3.508057 -0.604941 38 1 0 -1.073014 1.232084 -1.346815 39 1 0 -2.850953 0.074861 -2.536436 40 1 0 -6.007258 -1.483917 0.953540 41 1 0 -5.250436 -0.310830 -3.118513 42 1 0 -3.527340 2.336512 2.297997 43 1 0 3.115915 -1.435733 3.190014 44 1 0 -2.627047 4.576911 -1.106907 45 1 0 5.119637 -0.898278 2.300187 46 1 0 3.128910 -0.146574 -1.439768 47 1 0 7.251678 -0.183157 1.320677 48 1 0 5.280150 0.573246 -2.437587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466622 0.000000 3 F 8.799040 4.697008 0.000000 4 O 4.665272 4.289587 6.326004 0.000000 5 N 5.154368 3.667319 6.246559 2.951330 0.000000 6 N 2.575295 5.346292 8.760640 3.148378 4.820923 7 N 6.012901 4.804329 6.617528 2.798916 1.362839 8 N 7.242506 5.061748 6.487624 4.816474 2.198455 9 N 9.384148 12.887692 15.862462 9.585547 11.099576 10 C 3.910679 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741915 2.981035 6.412090 2.421899 1.458567 13 C 5.065635 2.381245 4.152940 2.433482 2.951352 14 C 3.921318 4.093425 6.409641 2.843068 5.066869 15 C 1.766412 4.158748 7.874927 3.047276 4.337155 16 C 5.270188 1.361507 3.602475 3.753722 3.520793 17 C 6.310399 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028782 4.436373 5.691905 19 C 6.573871 2.343126 2.354190 4.888708 4.563439 20 C 7.452943 4.123806 2.364165 4.155916 4.696484 21 C 6.043753 3.892286 6.169669 4.229946 1.347004 22 C 1.723862 6.040476 10.205768 5.188453 5.935377 23 C 7.539157 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662370 11.190289 5.228219 6.633939 25 C 7.157470 5.454972 6.714674 4.048598 2.101175 26 C 4.722968 8.749606 12.494566 6.593588 7.747929 27 C 4.999981 8.099062 11.140529 4.953514 6.725482 28 C 6.100823 10.027776 13.603025 7.517127 8.763952 29 C 6.319826 9.463587 12.365182 6.122385 7.870835 30 C 6.794695 10.356159 13.551335 7.320718 8.825392 31 C 8.222057 11.748608 14.814037 8.546304 10.060196 32 H 2.777785 2.337279 6.101139 3.316701 4.136291 33 H 3.336014 3.898455 7.469111 2.614864 2.077558 34 H 3.494708 2.318613 6.360008 3.368834 2.063777 35 H 4.400015 4.956693 6.961355 2.559480 5.236198 36 H 4.789091 3.899939 5.474894 3.134125 5.219728 37 H 3.803901 4.596151 7.095945 3.870896 5.975643 38 H 5.272661 4.631070 6.425939 0.978405 2.456911 39 H 6.527122 4.507291 4.507515 2.344054 3.878996 40 H 6.968595 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486751 42 H 5.952727 3.521143 6.183834 4.903523 2.135492 43 H 2.455604 6.854778 11.166505 6.236177 6.769881 44 H 8.089376 6.458295 7.225104 4.645607 3.142809 45 H 4.451789 8.718650 12.727382 7.086328 7.984273 46 H 4.934571 7.489688 10.225526 4.036666 6.091045 47 H 6.796939 10.879879 14.592150 8.551938 9.659142 48 H 7.142921 9.943544 12.487796 6.277623 8.182252 6 7 8 9 10 6 N 0.000000 7 N 5.101587 0.000000 8 N 6.975442 2.262421 0.000000 9 N 7.636524 10.690612 12.668388 0.000000 10 C 3.249968 3.008316 4.536205 10.423930 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594557 2.448726 3.626187 10.460625 1.555469 13 C 4.699039 3.474864 4.471759 11.876178 1.542524 14 C 3.052682 5.432921 7.086170 10.151993 2.572131 15 C 1.300049 4.923064 6.534029 8.898670 2.579089 16 C 5.544811 4.371205 4.768282 12.973610 2.584747 17 C 5.536543 3.756877 4.790411 12.280979 2.561133 18 C 1.385137 6.021918 7.786582 6.883030 4.476232 19 C 6.879922 5.300675 5.332350 14.276869 3.879293 20 C 6.874075 4.791871 5.348465 13.640218 3.859004 21 C 6.071174 2.209495 1.328106 12.277261 3.633286 22 C 2.321392 6.534295 8.006507 7.792607 4.860410 23 C 7.429814 5.449913 5.580040 14.556132 4.346131 24 C 2.464491 6.721489 8.615399 5.408929 5.583472 25 C 6.411542 1.326975 1.359074 11.712095 4.165253 26 C 3.758755 7.884416 9.661925 4.843262 6.870316 27 C 2.843884 6.539068 8.615570 4.844084 5.650699 28 C 4.896319 8.738713 10.580737 3.518778 7.971358 29 C 4.232140 7.541652 9.630666 3.518998 6.943172 30 C 5.092922 8.591404 10.572646 2.595945 8.010149 31 C 6.490362 9.719336 11.703541 1.164503 9.329046 32 H 3.335628 5.005870 6.149025 10.970522 2.149293 33 H 2.967565 2.749341 4.169464 9.486380 2.168151 34 H 4.086267 3.319493 3.931708 11.153660 2.198923 35 H 2.834959 5.341285 7.232174 9.379135 2.853575 36 H 4.090520 5.570203 7.055079 11.122088 2.787669 37 H 3.281390 6.433147 8.042163 10.193036 3.518991 38 H 3.805471 1.944136 4.082203 9.749153 1.947734 39 H 5.319035 3.592953 5.007485 11.589557 2.725975 40 H 7.606586 6.136822 5.891893 15.110987 4.740135 41 H 7.619215 5.362698 5.928905 14.056268 4.728916 42 H 6.426531 3.239004 2.155278 12.890769 4.038761 43 H 3.364660 7.402606 8.758827 7.761413 5.882718 44 H 7.113894 2.106051 2.154545 11.861988 5.001776 45 H 4.121816 8.286696 9.904539 5.642994 7.158844 46 H 2.464534 5.819760 7.981637 5.660366 4.877926 47 H 5.861691 9.676693 11.438388 3.502195 8.946551 48 H 4.859281 7.686133 9.837509 3.502664 7.269996 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830852 4.512541 17 C 3.595624 3.655987 1.400565 3.660313 4.953288 18 C 3.694967 4.487539 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853457 5.853150 20 C 4.771170 4.823679 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675655 6.175911 5.475165 22 C 3.934203 4.642535 6.244014 4.770261 2.452308 23 C 5.093936 5.107461 2.803661 5.200854 6.559919 24 C 4.962743 5.602462 7.088414 5.365042 3.598182 25 C 5.687594 3.498804 4.298705 6.632433 6.185608 26 C 6.197983 6.732909 8.383731 6.649491 4.749573 27 C 5.245229 5.863094 7.108040 5.410389 4.138064 28 C 7.392168 7.861573 9.489704 7.728932 5.999436 29 C 6.610495 7.127969 8.378954 6.687836 5.526464 30 C 7.576838 8.041540 9.495009 7.752578 6.331706 31 C 8.953781 9.363772 10.795768 9.062214 7.744767 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163095 35 H 2.176667 4.218144 3.561041 1.090707 2.764556 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791262 3.890162 2.135203 3.684455 4.987735 40 H 5.161796 5.108011 3.433496 5.623176 6.488255 41 H 5.656516 5.730080 3.432543 5.424212 7.066414 42 H 5.137817 2.884391 3.975484 6.451801 5.662991 43 H 4.967882 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100659 7.351548 7.021486 45 H 6.385636 6.902456 8.649086 6.958708 4.881144 46 H 4.594128 5.277063 6.269388 4.646675 3.731805 47 H 8.330816 8.757040 10.470385 8.705186 6.895198 48 H 7.071109 7.562014 8.627950 7.012789 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871087 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832508 4.349186 6.861700 4.598946 5.043243 22 C 6.704449 7.352526 1.374925 8.056758 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956121 7.852018 1.474281 9.310959 9.222942 25 C 4.978430 4.408492 7.282080 5.663211 5.153948 26 C 9.169250 9.210938 2.517340 10.538407 10.578974 27 C 8.162266 7.638979 2.491444 9.468320 9.013335 28 C 10.367460 10.208170 3.789822 11.729690 11.589792 29 C 9.484801 8.809041 3.773598 10.774425 10.173944 30 C 10.516853 10.035576 4.287108 11.844814 11.413530 31 C 11.864207 11.255068 5.718535 13.178141 12.623898 32 H 2.750863 3.875857 4.322178 3.984720 4.844646 33 H 4.150753 4.513164 3.658932 5.485816 5.770664 34 H 2.899294 4.129586 4.835635 4.175034 5.123457 35 H 4.565532 3.870041 4.130934 5.586558 5.018391 36 H 3.363662 3.039886 5.372650 4.149519 3.879230 37 H 4.544634 4.663527 4.312681 5.509719 5.607947 38 H 4.046031 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874016 8.687989 1.082999 3.416599 41 H 3.846357 2.168142 8.978545 3.405853 1.083820 42 H 3.757877 4.831646 7.139074 4.450081 5.403119 43 H 7.626414 8.394227 2.219636 8.967045 9.645616 44 H 5.868719 4.968080 7.983560 6.453807 5.624159 45 H 9.290355 9.599863 2.749769 10.661668 10.942005 46 H 7.406485 6.686056 2.681212 8.667613 8.048315 47 H 11.295303 11.235188 4.663543 12.666257 12.615658 48 H 9.824342 8.891504 4.640254 11.059939 10.223858 21 22 23 24 25 21 C 0.000000 22 C 6.943527 0.000000 23 C 5.130008 8.900168 0.000000 24 C 7.838905 2.544336 9.852677 0.000000 25 C 2.099242 7.726559 5.714732 7.954817 0.000000 26 C 8.875676 3.033754 11.155503 1.407340 9.062534 27 C 8.003047 3.787533 9.818636 1.406729 7.763423 28 C 9.906657 4.420198 12.263400 2.432170 9.877376 29 C 9.130049 4.971519 11.055677 2.432768 8.695356 30 C 10.028754 5.233344 12.225635 2.812984 9.715988 31 C 11.250167 6.641052 13.498708 4.244427 10.785169 32 H 4.989972 4.226872 4.861452 5.705592 6.084175 33 H 3.204355 3.880156 6.150062 4.679476 3.884461 34 H 2.654966 4.679903 5.113836 6.092485 4.152840 35 H 6.455833 4.891573 5.748004 4.941104 6.582910 36 H 6.208080 5.794533 4.341101 6.430689 6.653212 37 H 7.054675 4.629021 5.957086 5.383670 7.647134 38 H 3.702102 5.725651 5.152248 5.656568 3.169411 39 H 4.719953 7.344055 3.376299 7.485030 4.333619 40 H 5.113701 8.551062 2.165314 10.020542 6.413253 41 H 5.820940 9.491624 2.147142 9.899238 5.615622 42 H 1.080711 7.015111 5.214208 8.232824 3.158100 43 H 7.691226 1.079839 9.873395 2.951835 8.542290 44 H 3.144123 8.542138 6.317040 8.513844 1.081197 45 H 9.027678 2.735457 11.396737 2.167940 9.441623 46 H 7.410848 4.055404 8.919613 2.150498 7.067303 47 H 10.752633 5.077622 13.250706 3.414145 10.782877 48 H 9.454881 5.912853 11.209521 3.415018 8.794038 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831100 6.161245 8.101670 7.543505 8.420671 33 H 5.753296 4.998488 6.856767 6.234776 7.071539 34 H 7.117684 6.554820 8.336580 7.860105 8.672292 35 H 6.286229 4.731060 7.231254 5.922680 7.081966 36 H 7.731436 6.402898 8.796276 7.649326 8.767343 37 H 6.553803 5.576868 7.656974 6.835768 7.786751 38 H 6.978457 5.314489 7.832556 6.387583 7.581283 39 H 8.873472 7.092920 9.763115 8.170504 9.456586 40 H 11.189023 10.286711 12.429256 11.620359 12.634570 41 H 11.280863 9.559666 12.219544 10.643291 11.935889 42 H 9.202235 8.557329 10.313805 9.740886 10.566275 43 H 2.922951 4.331334 4.262294 5.333470 5.311595 44 H 9.618386 8.172778 10.319875 8.981409 10.032706 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389781 3.253813 0.000000 34 H 10.033411 2.624757 1.777929 0.000000 35 H 8.326917 3.063757 4.293055 4.776095 0.000000 36 H 10.051050 2.499780 4.737126 4.549190 1.775339 37 H 9.100670 2.477726 4.869402 4.902243 1.773615 38 H 8.747894 4.050806 2.623052 3.475685 3.514876 39 H 10.607213 4.338211 4.556551 4.591280 3.577594 40 H 13.994736 4.506943 6.160115 4.655398 6.452263 41 H 13.083881 5.824743 6.625286 6.122376 5.582341 42 H 11.834128 4.954500 3.585457 2.555200 6.888085 43 H 6.648785 5.159574 4.729073 5.470677 5.943697 44 H 11.003371 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864607 5.938142 7.127216 6.754546 46 H 4.603498 5.596329 4.534327 6.062982 3.865541 47 H 2.682211 8.978478 7.732978 9.167278 8.253037 48 H 2.681945 8.070589 6.734655 8.387508 6.132283 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205530 4.743864 2.432165 0.000000 40 H 4.946119 6.148567 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499019 4.304710 42 H 6.468377 7.230198 4.530799 5.379992 4.749025 43 H 6.824757 5.582121 6.726604 8.407000 9.393424 44 H 7.344409 8.397263 3.696004 4.728863 7.239123 45 H 8.043948 6.773289 7.495865 9.373912 11.223378 46 H 5.569455 4.955027 4.423291 6.083623 9.538657 47 H 9.783369 8.575157 8.855445 10.816979 13.327645 48 H 7.891977 7.241873 6.479702 8.146962 11.963997 41 42 43 44 45 41 H 0.000000 42 H 6.270253 0.000000 43 H 10.538443 7.691447 0.000000 44 H 5.900741 4.174122 9.359330 0.000000 45 H 11.715197 9.232231 2.257333 10.079539 0.000000 46 H 8.547433 8.027594 4.805933 7.453399 4.302943 47 H 13.267463 11.112655 4.708280 11.231234 2.452842 48 H 10.589547 10.154149 6.355298 8.962355 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690292 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1925568209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2538 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3086 375. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003345 -0.000002407 2 9 0.000000484 -0.000002913 -0.000000660 3 9 -0.000000079 0.000000835 -0.000000194 4 8 -0.000000267 0.000001552 0.000000661 5 7 -0.000000387 -0.000001196 0.000003410 6 7 0.000000109 -0.000000119 -0.000001526 7 7 -0.000000407 0.000000430 0.000003876 8 7 -0.000000469 -0.000001729 0.000006034 9 7 -0.000000360 0.000003517 -0.000000023 10 6 0.000000007 -0.000000089 0.000000049 11 6 0.000000284 -0.000000501 -0.000001846 12 6 0.000000126 -0.000001753 0.000001462 13 6 0.000000026 0.000000226 -0.000000084 14 6 0.000000211 0.000001122 -0.000003151 15 6 0.000000356 -0.000001106 -0.000001826 16 6 0.000000207 -0.000001207 -0.000000517 17 6 -0.000000363 0.000001819 0.000000351 18 6 0.000000309 -0.000001049 -0.000001663 19 6 0.000000079 -0.000001080 -0.000000518 20 6 -0.000000241 0.000002078 0.000000385 21 6 -0.000000331 -0.000002201 0.000004345 22 6 0.000000564 -0.000002842 -0.000002058 23 6 0.000000002 0.000000665 -0.000000247 24 6 0.000000212 -0.000000091 -0.000001272 25 6 -0.000000506 -0.000000019 0.000005570 26 6 0.000000350 -0.000000947 -0.000001502 27 6 -0.000000112 0.000001743 -0.000000818 28 6 0.000000126 0.000000002 -0.000001326 29 6 -0.000000112 0.000002661 -0.000000337 30 6 -0.000000033 0.000001813 -0.000000672 31 6 -0.000000664 0.000002604 -0.000000109 32 1 0.000000457 -0.000001627 -0.000002315 33 1 0.000000049 -0.000001633 0.000001565 34 1 0.000000233 -0.000002890 0.000001019 35 1 0.000000014 0.000002247 -0.000002713 36 1 0.000000173 0.000001530 -0.000003213 37 1 0.000000407 0.000000735 -0.000004509 38 1 -0.000000430 0.000001640 0.000001969 39 1 -0.000000460 0.000002948 0.000000732 40 1 0.000000367 -0.000002196 -0.000000841 41 1 -0.000000480 0.000003375 0.000000614 42 1 0.000000076 -0.000003599 0.000003753 43 1 0.000000745 -0.000003830 -0.000002313 44 1 -0.000000881 0.000001082 0.000006698 45 1 0.000000501 -0.000002354 -0.000001941 46 1 -0.000000256 0.000002386 -0.000000594 47 1 0.000000210 -0.000000729 -0.000001335 48 1 -0.000000531 0.000004036 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006698 RMS 0.000001830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000044 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 21 32 DE= 2.27D-11 DEPred=-1.94D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00236 0.00290 0.00319 0.00522 Eigenvalues --- 0.00716 0.00962 0.01392 0.01424 0.01471 Eigenvalues --- 0.01725 0.01743 0.01874 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02117 0.02130 Eigenvalues --- 0.02131 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02254 0.02400 Eigenvalues --- 0.02444 0.02537 0.02909 0.03754 0.04050 Eigenvalues --- 0.04794 0.04894 0.05295 0.05503 0.05561 Eigenvalues --- 0.05616 0.05736 0.05864 0.06242 0.07051 Eigenvalues --- 0.07965 0.08280 0.08331 0.09413 0.12684 Eigenvalues --- 0.14206 0.15091 0.15639 0.15966 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16022 0.16060 0.16138 0.16310 0.17098 Eigenvalues --- 0.17868 0.18894 0.19514 0.19998 0.21971 Eigenvalues --- 0.22423 0.22743 0.22978 0.23882 0.23989 Eigenvalues --- 0.24136 0.24305 0.24807 0.24935 0.24995 Eigenvalues --- 0.25093 0.25540 0.25776 0.26018 0.26297 Eigenvalues --- 0.26756 0.27659 0.28468 0.28744 0.30357 Eigenvalues --- 0.31260 0.31711 0.33282 0.34252 0.34426 Eigenvalues --- 0.34537 0.34667 0.34690 0.34828 0.35096 Eigenvalues --- 0.35372 0.35436 0.35453 0.35536 0.35559 Eigenvalues --- 0.35624 0.35652 0.35728 0.35898 0.36100 Eigenvalues --- 0.36301 0.40611 0.40971 0.41226 0.41474 Eigenvalues --- 0.41968 0.42518 0.43856 0.44343 0.45075 Eigenvalues --- 0.45669 0.46104 0.46257 0.46866 0.47097 Eigenvalues --- 0.47164 0.48078 0.48631 0.49315 0.50539 Eigenvalues --- 0.51255 0.53229 0.53677 0.54664 0.59204 Eigenvalues --- 0.63139 0.63641 1.25373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.57423779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40478 0.59522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 -0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 -0.00000 0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 0.00000 -0.00000 0.00000 0.00000 2.57288 R4 2.54978 -0.00000 -0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 -0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 -0.00000 0.00000 0.00000 1.84892 R7 2.57539 0.00000 -0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 -0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 -0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 0.00000 -0.00000 0.00000 0.00000 2.56828 R15 2.20059 0.00000 0.00000 0.00000 0.00000 2.20059 R16 2.97107 -0.00000 0.00000 -0.00000 -0.00000 2.97107 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 -0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05798 0.00000 -0.00000 0.00000 0.00000 2.05798 R24 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06114 -0.00000 -0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 -0.00000 0.00000 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-0.00000 0.00000 -3.14071 D115 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D119 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D120 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D121 0.00062 -0.00000 0.00000 -0.00000 0.00000 0.00062 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D124 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.115715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779436 2.571813 2 9 0 -3.577807 -1.140201 1.742696 3 9 0 -7.049389 -1.128025 -1.421139 4 8 0 -0.882506 0.274768 -1.279517 5 7 0 -2.122598 2.064599 0.712725 6 7 0 1.551615 -1.020554 0.240180 7 7 0 -1.799612 2.771093 -0.407042 8 7 0 -3.447867 3.818555 0.735161 9 7 0 8.668361 0.996690 -1.656963 10 6 0 -1.573773 -0.217352 -0.145963 11 6 0 -0.893148 -1.575371 0.259527 12 6 0 -1.443532 0.809640 1.014989 13 6 0 -3.058534 -0.466845 -0.481551 14 6 0 -0.817721 -2.546391 -0.933248 15 6 0 0.479934 -1.401383 0.869940 16 6 0 -3.987575 -0.911353 0.464643 17 6 0 -3.547674 -0.258871 -1.777341 18 6 0 2.666124 -0.992169 1.062171 19 6 0 -5.327018 -1.141143 0.183690 20 6 0 -4.884568 -0.475340 -2.111666 21 6 0 -3.105488 2.705691 1.374048 22 6 0 2.426391 -1.373049 2.361354 23 6 0 -5.751934 -0.913074 -1.119509 24 6 0 3.961225 -0.571640 0.497037 25 6 0 -2.625629 3.807887 -0.346917 26 6 0 5.140515 -0.575969 1.265061 27 6 0 4.033294 -0.152237 -0.843781 28 6 0 6.350558 -0.174277 0.717573 29 6 0 5.238593 0.251426 -1.402767 30 6 0 6.408772 0.243743 -0.624366 31 6 0 7.654736 0.658801 -1.193863 32 1 0 -1.532600 -2.017240 1.027991 33 1 0 -0.385135 1.023937 1.175861 34 1 0 -1.874894 0.421367 1.936493 35 1 0 -0.168853 -2.144762 -1.712545 36 1 0 -1.810795 -2.717766 -1.355446 37 1 0 -0.414505 -3.508056 -0.604938 38 1 0 -1.073014 1.232084 -1.346815 39 1 0 -2.850952 0.074859 -2.536437 40 1 0 -6.007258 -1.483917 0.953540 41 1 0 -5.250435 -0.310833 -3.118515 42 1 0 -3.527342 2.336511 2.297997 43 1 0 3.115915 -1.435729 3.190016 44 1 0 -2.627052 4.576911 -1.106908 45 1 0 5.119641 -0.898291 2.300183 46 1 0 3.128908 -0.146563 -1.439765 47 1 0 7.251681 -0.183170 1.320672 48 1 0 5.280148 0.573257 -2.437584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466622 0.000000 3 F 8.799040 4.697008 0.000000 4 O 4.665271 4.289587 6.326004 0.000000 5 N 5.154367 3.667317 6.246559 2.951330 0.000000 6 N 2.575295 5.346293 8.760639 3.148378 4.820924 7 N 6.012901 4.804328 6.617527 2.798916 1.362839 8 N 7.242505 5.061745 6.487622 4.816475 2.198455 9 N 9.384147 12.887693 15.862462 9.585547 11.099579 10 C 3.910679 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097832 6.397191 2.406612 3.868632 12 C 3.741914 2.981035 6.412090 2.421899 1.458567 13 C 5.065635 2.381245 4.152940 2.433482 2.951352 14 C 3.921319 4.093425 6.409640 2.843069 5.066869 15 C 1.766412 4.158748 7.874927 3.047276 4.337156 16 C 5.270188 1.361507 3.602475 3.753722 3.520792 17 C 6.310399 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028782 4.436373 5.691907 19 C 6.573871 2.343126 2.354190 4.888708 4.563438 20 C 7.452942 4.123806 2.364165 4.155915 4.696483 21 C 6.043752 3.892284 6.169668 4.229946 1.347004 22 C 1.723862 6.040476 10.205768 5.188452 5.935377 23 C 7.539157 3.601477 1.349286 5.014768 5.039414 24 C 3.997903 7.662371 11.190289 5.228219 6.633941 25 C 7.157470 5.454970 6.714672 4.048599 2.101174 26 C 4.722968 8.749608 12.494567 6.593589 7.747934 27 C 4.999981 8.099062 11.140528 4.953513 6.725480 28 C 6.100823 10.027778 13.603025 7.517129 8.763958 29 C 6.319826 9.463586 12.365181 6.122384 7.870834 30 C 6.794695 10.356160 13.551335 7.320718 8.825395 31 C 8.222057 11.748609 14.814037 8.546304 10.060199 32 H 2.777786 2.337279 6.101139 3.316701 4.136290 33 H 3.336014 3.898455 7.469111 2.614864 2.077558 34 H 3.494707 2.318613 6.360008 3.368834 2.063777 35 H 4.400015 4.956693 6.961354 2.559480 5.236199 36 H 4.789091 3.899939 5.474893 3.134126 5.219728 37 H 3.803902 4.596152 7.095944 3.870896 5.975643 38 H 5.272661 4.631069 6.425939 0.978405 2.456912 39 H 6.527121 4.507291 4.507515 2.344054 3.878997 40 H 6.968596 2.577429 2.617593 5.860255 5.266929 41 H 8.409204 5.207390 2.604827 4.775316 5.486751 42 H 5.952725 3.521141 6.183833 4.903524 2.135492 43 H 2.455604 6.854779 11.166505 6.236176 6.769881 44 H 8.089376 6.458293 7.225102 4.645607 3.142809 45 H 4.451789 8.718653 12.727383 7.086330 7.984282 46 H 4.934571 7.489687 10.225524 4.036662 6.091040 47 H 6.796940 10.879881 14.592151 8.551941 9.659149 48 H 7.142920 9.943543 12.487794 6.277621 8.182249 6 7 8 9 10 6 N 0.000000 7 N 5.101588 0.000000 8 N 6.975443 2.262421 0.000000 9 N 7.636524 10.690616 12.668393 0.000000 10 C 3.249968 3.008316 4.536205 10.423930 0.000000 11 C 2.507003 4.489736 5.987257 10.085182 1.572224 12 C 3.594558 2.448726 3.626187 10.460626 1.555469 13 C 4.699039 3.474863 4.471758 11.876178 1.542524 14 C 3.052681 5.432922 7.086169 10.151992 2.572131 15 C 1.300049 4.923064 6.534029 8.898670 2.579089 16 C 5.544812 4.371204 4.768280 12.973610 2.584747 17 C 5.536543 3.756877 4.790410 12.280979 2.561133 18 C 1.385137 6.021920 7.786584 6.883030 4.476232 19 C 6.879922 5.300674 5.332347 14.276869 3.879293 20 C 6.874074 4.791871 5.348464 13.640217 3.859004 21 C 6.071176 2.209496 1.328106 12.277265 3.633286 22 C 2.321392 6.534296 8.006507 7.792607 4.860410 23 C 7.429814 5.449912 5.580039 14.556132 4.346131 24 C 2.464491 6.721492 8.615402 5.408929 5.583472 25 C 6.411544 1.326975 1.359074 11.712100 4.165253 26 C 3.758755 7.884422 9.661933 4.843261 6.870317 27 C 2.843884 6.539066 8.615569 4.844084 5.650698 28 C 4.896319 8.738720 10.580744 3.518778 7.971359 29 C 4.232140 7.541651 9.630666 3.518998 6.943171 30 C 5.092922 8.591408 10.572650 2.595945 8.010149 31 C 6.490362 9.719339 11.703545 1.164503 9.329046 32 H 3.335627 5.005870 6.149024 10.970522 2.149293 33 H 2.967566 2.749341 4.169464 9.486382 2.168151 34 H 4.086268 3.319493 3.931708 11.153661 2.198923 35 H 2.834958 5.341286 7.232174 9.379134 2.853575 36 H 4.090520 5.570203 7.055078 11.122087 2.787669 37 H 3.281390 6.433148 8.042163 10.193034 3.518991 38 H 3.805472 1.944136 4.082203 9.749154 1.947734 39 H 5.319035 3.592953 5.007486 11.589556 2.725975 40 H 7.606586 6.136821 5.891891 15.110987 4.740135 41 H 7.619214 5.362698 5.928905 14.056267 4.728916 42 H 6.426531 3.239004 2.155278 12.890772 4.038761 43 H 3.364660 7.402606 8.758827 7.761413 5.882718 44 H 7.113896 2.106051 2.154545 11.861994 5.001776 45 H 4.121816 8.286706 9.904550 5.642994 7.158847 46 H 2.464534 5.819754 7.981631 5.660366 4.877924 47 H 5.861691 9.676702 11.438398 3.502195 8.946553 48 H 4.859281 7.686129 9.837506 3.502664 7.269994 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830851 4.512542 17 C 3.595624 3.655987 1.400565 3.660312 4.953288 18 C 3.694967 4.487540 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853456 5.853150 20 C 4.771169 4.823679 2.447805 4.713510 6.206885 21 C 4.946119 2.546769 3.675655 6.175910 5.475165 22 C 3.934203 4.642535 6.244014 4.770261 2.452308 23 C 5.093936 5.107461 2.803661 5.200854 6.559919 24 C 4.962743 5.602463 7.088415 5.365042 3.598182 25 C 5.687594 3.498804 4.298704 6.632433 6.185609 26 C 6.197983 6.732913 8.383732 6.649489 4.749573 27 C 5.245229 5.863093 7.108039 5.410390 4.138064 28 C 7.392168 7.861576 9.489705 7.728930 5.999436 29 C 6.610495 7.127968 8.378953 6.687837 5.526464 30 C 7.576838 8.041542 9.495009 7.752577 6.331706 31 C 8.953780 9.363773 10.795768 9.062213 7.744767 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169259 2.593089 34 H 2.786217 1.089036 2.834936 4.261528 3.163095 35 H 2.176667 4.218144 3.561041 1.090707 2.764556 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791262 3.890162 2.135203 3.684454 4.987734 40 H 5.161796 5.108011 3.433496 5.623176 6.488255 41 H 5.656516 5.730081 3.432543 5.424211 7.066414 42 H 5.137816 2.884391 3.975483 6.451800 5.662990 43 H 4.967882 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100658 7.351549 7.021487 45 H 6.385635 6.902462 8.649088 6.958704 4.881144 46 H 4.594129 5.277058 6.269385 4.646678 3.731805 47 H 8.330815 8.757045 10.470387 8.705183 6.895198 48 H 7.071109 7.562011 8.627948 7.012791 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871087 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762621 1.394961 8.206906 2.430580 0.000000 21 C 3.832507 4.349186 6.861701 4.598944 5.043242 22 C 6.704449 7.352526 1.374925 8.056759 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956121 7.852017 1.474281 9.310960 9.222942 25 C 4.978428 4.408492 7.282082 5.663209 5.153947 26 C 9.169252 9.210939 2.517340 10.538408 10.578975 27 C 8.162265 7.638978 2.491444 9.468320 9.013334 28 C 10.367461 10.208171 3.789822 11.729691 11.589793 29 C 9.484800 8.809040 3.773598 10.774425 10.173943 30 C 10.516853 10.035576 4.287108 11.844814 11.413530 31 C 11.864208 11.255068 5.718535 13.178141 12.623897 32 H 2.750863 3.875857 4.322178 3.984721 4.844645 33 H 4.150753 4.513164 3.658934 5.485816 5.770664 34 H 2.899294 4.129586 4.835636 4.175035 5.123457 35 H 4.565532 3.870041 4.130934 5.586558 5.018390 36 H 3.363661 3.039886 5.372649 4.149518 3.879230 37 H 4.544634 4.663526 4.312681 5.509719 5.607946 38 H 4.046031 2.921000 4.973095 5.105997 4.245967 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874016 8.687990 1.082999 3.416599 41 H 3.846356 2.168142 8.978544 3.405853 1.083820 42 H 3.757875 4.831646 7.139075 4.450079 5.403119 43 H 7.626414 8.394227 2.219636 8.967045 9.645616 44 H 5.868717 4.968080 7.983562 6.453805 5.624158 45 H 9.290358 9.599865 2.749769 10.661669 10.942006 46 H 7.406484 6.686054 2.681212 8.667611 8.048313 47 H 11.295304 11.235189 4.663543 12.666259 12.615659 48 H 9.824341 8.891502 4.640254 11.059938 10.223856 21 22 23 24 25 21 C 0.000000 22 C 6.943528 0.000000 23 C 5.130007 8.900168 0.000000 24 C 7.838907 2.544336 9.852677 0.000000 25 C 2.099243 7.726560 5.714730 7.954820 0.000000 26 C 8.875682 3.033754 11.155504 1.407340 9.062542 27 C 8.003045 3.787533 9.818635 1.406729 7.763422 28 C 9.906663 4.420198 12.263401 2.432169 9.877384 29 C 9.130049 4.971519 11.055676 2.432768 8.695356 30 C 10.028758 5.233344 12.225635 2.812984 9.715992 31 C 11.250171 6.641052 13.498708 4.244426 10.785174 32 H 4.989971 4.226872 4.861452 5.705592 6.084174 33 H 3.204355 3.880157 6.150062 4.679478 3.884461 34 H 2.654965 4.679903 5.113836 6.092485 4.152840 35 H 6.455833 4.891573 5.748003 4.941104 6.582911 36 H 6.208080 5.794533 4.341101 6.430689 6.653212 37 H 7.054675 4.629021 5.957086 5.383669 7.647135 38 H 3.702103 5.725651 5.152248 5.656569 3.169412 39 H 4.719953 7.344055 3.376299 7.485030 4.333620 40 H 5.113699 8.551062 2.165314 10.020543 6.413251 41 H 5.820940 9.491624 2.147142 9.899238 5.615622 42 H 1.080711 7.015111 5.214207 8.232826 3.158100 43 H 7.691226 1.079839 9.873395 2.951835 8.542291 44 H 3.144123 8.542139 6.317038 8.513847 1.081197 45 H 9.027688 2.735458 11.396738 2.167940 9.441634 46 H 7.410843 4.055404 8.919611 2.150498 7.067297 47 H 10.752642 5.077622 13.250707 3.414145 10.782887 48 H 9.454877 5.912853 11.209520 3.415018 8.794034 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431442 32 H 6.831100 6.161245 8.101670 7.543505 8.420671 33 H 5.753301 4.998486 6.856771 6.234774 7.071541 34 H 7.117687 6.554818 8.336583 7.860104 8.672293 35 H 6.286226 4.731062 7.231252 5.922681 7.081965 36 H 7.731434 6.402899 8.796274 7.649327 8.767342 37 H 6.553799 5.576870 7.656970 6.835770 7.786750 38 H 6.978460 5.314487 7.832559 6.387582 7.581284 39 H 8.873472 7.092919 9.763116 8.170502 9.456586 40 H 11.189024 10.286710 12.429258 11.620359 12.634571 41 H 11.280864 9.559665 12.219544 10.643290 11.935888 42 H 9.202241 8.557327 10.313811 9.740885 10.566278 43 H 2.922951 4.331334 4.262294 5.333470 5.311595 44 H 9.618394 8.172777 10.319883 8.981409 10.032711 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162388 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389782 3.253813 0.000000 34 H 10.033412 2.624756 1.777929 0.000000 35 H 8.326916 3.063757 4.293055 4.776094 0.000000 36 H 10.051049 2.499780 4.737126 4.549190 1.775339 37 H 9.100669 2.477726 4.869402 4.902242 1.773615 38 H 8.747895 4.050805 2.623051 3.475685 3.514876 39 H 10.607213 4.338211 4.556551 4.591281 3.577593 40 H 13.994736 4.506943 6.160115 4.655398 6.452263 41 H 13.083880 5.824743 6.625286 6.122377 5.582340 42 H 11.834131 4.954499 3.585457 2.555199 6.888084 43 H 6.648785 5.159574 4.729073 5.470677 5.943697 44 H 11.003377 7.017010 4.781302 5.205437 7.182647 45 H 4.589074 6.864607 5.938149 7.127221 6.754542 46 H 4.603498 5.596330 4.534322 6.062978 3.865545 47 H 2.682211 8.978478 7.732984 9.167283 8.253034 48 H 2.681944 8.070589 6.734652 8.387506 6.132285 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205530 4.743864 2.432166 0.000000 40 H 4.946119 6.148567 6.084000 4.957014 0.000000 41 H 4.553335 6.318744 4.792740 2.499018 4.304710 42 H 6.468376 7.230197 4.530799 5.379993 4.749023 43 H 6.824757 5.582122 6.726604 8.406999 9.393425 44 H 7.344409 8.397263 3.696005 4.728863 7.239121 45 H 8.043945 6.773283 7.495870 9.373913 11.223380 46 H 5.569458 4.955032 4.423286 6.083621 9.538655 47 H 9.783366 8.575152 8.855449 10.816980 13.327647 48 H 7.891979 7.241876 6.479699 8.146960 11.963996 41 42 43 44 45 41 H 0.000000 42 H 6.270253 0.000000 43 H 10.538442 7.691447 0.000000 44 H 5.900740 4.174122 9.359330 0.000000 45 H 11.715198 9.232240 2.257334 10.079551 0.000000 46 H 8.547431 8.027589 4.805933 7.453393 4.302943 47 H 13.267463 11.112663 4.708281 11.231246 2.452842 48 H 10.589545 10.154146 6.355297 8.962352 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690293 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1925645756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3250 501. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3086 375. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003363 -0.000002382 2 9 0.000000450 -0.000002894 -0.000000776 3 9 -0.000000093 0.000000838 -0.000000207 4 8 -0.000000256 0.000001573 0.000000646 5 7 -0.000000223 -0.000001327 0.000003314 6 7 0.000000185 -0.000000108 -0.000001484 7 7 -0.000000507 0.000000301 0.000004110 8 7 -0.000000489 -0.000001527 0.000005873 9 7 -0.000000511 0.000003470 0.000000048 10 6 -0.000000011 -0.000000062 0.000000106 11 6 0.000000253 -0.000000489 -0.000001841 12 6 0.000000066 -0.000001626 0.000001455 13 6 -0.000000022 0.000000171 -0.000000000 14 6 0.000000213 0.000001104 -0.000003154 15 6 0.000000359 -0.000001108 -0.000001842 16 6 0.000000199 -0.000001228 -0.000000470 17 6 -0.000000286 0.000001835 0.000000373 18 6 0.000000326 -0.000001046 -0.000001660 19 6 0.000000176 -0.000001063 -0.000000496 20 6 -0.000000287 0.000002085 0.000000316 21 6 -0.000000170 -0.000002282 0.000004216 22 6 0.000000590 -0.000002815 -0.000002138 23 6 -0.000000044 0.000000631 -0.000000159 24 6 0.000000171 -0.000000100 -0.000001291 25 6 -0.000000593 0.000000039 0.000005641 26 6 0.000000222 -0.000000954 -0.000001512 27 6 -0.000000165 0.000001690 -0.000000721 28 6 0.000000103 -0.000000082 -0.000001016 29 6 -0.000000419 0.000002630 -0.000000486 30 6 -0.000000223 0.000001749 -0.000000584 31 6 -0.000000010 0.000002820 -0.000000411 32 1 0.000000464 -0.000001624 -0.000002322 33 1 0.000000031 -0.000001651 0.000001563 34 1 0.000000248 -0.000002889 0.000001000 35 1 0.000000022 0.000002253 -0.000002722 36 1 0.000000168 0.000001529 -0.000003215 37 1 0.000000409 0.000000731 -0.000004510 38 1 -0.000000421 0.000001625 0.000001955 39 1 -0.000000445 0.000002960 0.000000708 40 1 0.000000371 -0.000002192 -0.000000856 41 1 -0.000000491 0.000003381 0.000000586 42 1 0.000000029 -0.000003627 0.000003846 43 1 0.000000733 -0.000003831 -0.000002324 44 1 -0.000000884 0.000001079 0.000006706 45 1 0.000000515 -0.000002327 -0.000001944 46 1 -0.000000214 0.000002374 -0.000000593 47 1 0.000000267 -0.000000697 -0.000001330 48 1 -0.000000487 0.000004041 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006706 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000025 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 21 33 DE= -2.73D-12 DEPred=-2.12D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00238 0.00309 0.00337 0.00525 Eigenvalues --- 0.00713 0.00962 0.01395 0.01413 0.01470 Eigenvalues --- 0.01716 0.01743 0.01872 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02117 0.02130 Eigenvalues --- 0.02131 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02255 0.02403 Eigenvalues --- 0.02444 0.02544 0.02906 0.03753 0.04172 Eigenvalues --- 0.04792 0.04917 0.05297 0.05506 0.05595 Eigenvalues --- 0.05617 0.05759 0.05860 0.06262 0.07064 Eigenvalues --- 0.07936 0.08288 0.08337 0.09413 0.12717 Eigenvalues --- 0.14276 0.15140 0.15719 0.15967 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16016 Eigenvalues --- 0.16022 0.16062 0.16139 0.16343 0.17086 Eigenvalues --- 0.17864 0.18881 0.19556 0.20076 0.21978 Eigenvalues --- 0.22423 0.22748 0.23061 0.23919 0.24004 Eigenvalues --- 0.24149 0.24317 0.24820 0.24952 0.24997 Eigenvalues --- 0.25098 0.25546 0.25777 0.26040 0.26295 Eigenvalues --- 0.26874 0.27653 0.28487 0.28785 0.30431 Eigenvalues --- 0.31307 0.31747 0.33096 0.34272 0.34427 Eigenvalues --- 0.34537 0.34654 0.34692 0.34835 0.35093 Eigenvalues --- 0.35357 0.35436 0.35465 0.35535 0.35570 Eigenvalues --- 0.35630 0.35656 0.35742 0.35902 0.36106 Eigenvalues --- 0.36260 0.40707 0.41060 0.41216 0.41448 Eigenvalues --- 0.41978 0.42513 0.43869 0.44263 0.45112 Eigenvalues --- 0.45698 0.46147 0.46283 0.46864 0.47100 Eigenvalues --- 0.47171 0.48079 0.48644 0.49331 0.50725 Eigenvalues --- 0.51249 0.53287 0.53700 0.54689 0.59296 Eigenvalues --- 0.63222 0.63383 1.25512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.66753709D-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: 0.61043 0.38957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 -0.00000 0.00000 3.33803 R2 3.25763 -0.00000 0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 0.00000 -0.00000 0.00000 0.00000 2.57288 R4 2.54978 0.00000 0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 -0.00000 -0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 0.00000 -0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 -0.00000 0.00000 0.00000 2.75629 R9 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 -0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 -0.00000 -0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 0.00000 -0.00000 0.00000 0.00000 2.56828 R15 2.20059 -0.00000 -0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 -0.00000 0.00000 -0.00000 -0.00000 2.97107 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85857 0.00000 0.00000 -0.00000 0.00000 2.85857 R21 2.06550 -0.00000 -0.00000 0.00000 0.00000 2.06550 R22 2.06318 -0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05798 -0.00000 -0.00000 0.00000 0.00000 2.05798 R24 2.64291 0.00000 -0.00000 0.00000 0.00000 2.64291 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06114 0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 -0.00000 0.00000 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0.00000 0.00184 D80 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D81 -0.00109 -0.00000 0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13294 0.00000 0.00000 0.00000 0.00000 3.13294 D84 -0.00729 0.00000 0.00000 0.00000 0.00000 -0.00729 D85 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D86 -3.14042 0.00000 -0.00000 0.00000 -0.00000 -3.14042 D87 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D88 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D89 -3.09377 -0.00000 -0.00000 0.00000 -0.00000 -3.09377 D90 0.04834 -0.00000 -0.00000 0.00000 -0.00000 0.04834 D91 0.04909 -0.00000 -0.00000 0.00000 -0.00000 0.04909 D92 -3.09199 -0.00000 -0.00000 0.00000 -0.00000 -3.09199 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 D99 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13930 0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D102 0.00580 -0.00000 -0.00000 -0.00000 -0.00000 0.00580 D103 0.00179 0.00000 -0.00000 -0.00000 -0.00000 0.00179 D104 -3.13630 -0.00000 -0.00000 0.00000 -0.00000 -3.13630 D105 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D106 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D107 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D108 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D109 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D110 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D111 3.13709 0.00000 0.00000 -0.00000 0.00000 3.13709 D112 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00279 D113 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D114 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D115 3.14015 -0.00000 -0.00000 0.00000 -0.00000 3.14015 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D119 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D120 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D121 0.00062 0.00000 -0.00000 -0.00000 -0.00000 0.00062 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D124 -0.00052 0.00000 0.00000 -0.00000 0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.298140D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779437 2.571813 2 9 0 -3.577807 -1.140201 1.742696 3 9 0 -7.049389 -1.128024 -1.421139 4 8 0 -0.882506 0.274768 -1.279517 5 7 0 -2.122598 2.064599 0.712726 6 7 0 1.551615 -1.020554 0.240180 7 7 0 -1.799612 2.771093 -0.407041 8 7 0 -3.447867 3.818554 0.735162 9 7 0 8.668362 0.996690 -1.656963 10 6 0 -1.573773 -0.217352 -0.145963 11 6 0 -0.893148 -1.575371 0.259526 12 6 0 -1.443531 0.809639 1.014989 13 6 0 -3.058534 -0.466845 -0.481551 14 6 0 -0.817721 -2.546391 -0.933248 15 6 0 0.479934 -1.401383 0.869940 16 6 0 -3.987575 -0.911353 0.464643 17 6 0 -3.547674 -0.258871 -1.777341 18 6 0 2.666124 -0.992169 1.062170 19 6 0 -5.327018 -1.141143 0.183690 20 6 0 -4.884568 -0.475339 -2.111666 21 6 0 -3.105487 2.705691 1.374049 22 6 0 2.426391 -1.373049 2.361353 23 6 0 -5.751934 -0.913073 -1.119509 24 6 0 3.961225 -0.571640 0.497037 25 6 0 -2.625629 3.807887 -0.346916 26 6 0 5.140515 -0.575966 1.265062 27 6 0 4.033295 -0.152240 -0.843782 28 6 0 6.350558 -0.174274 0.717574 29 6 0 5.238593 0.251424 -1.402768 30 6 0 6.408772 0.243743 -0.624366 31 6 0 7.654736 0.658801 -1.193863 32 1 0 -1.532600 -2.017240 1.027990 33 1 0 -0.385135 1.023937 1.175861 34 1 0 -1.874894 0.421367 1.936493 35 1 0 -0.168853 -2.144762 -1.712546 36 1 0 -1.810795 -2.717766 -1.355446 37 1 0 -0.414505 -3.508056 -0.604939 38 1 0 -1.073014 1.232084 -1.346815 39 1 0 -2.850952 0.074860 -2.536437 40 1 0 -6.007258 -1.483917 0.953540 41 1 0 -5.250435 -0.310832 -3.118514 42 1 0 -3.527341 2.336510 2.297997 43 1 0 3.115915 -1.435730 3.190016 44 1 0 -2.627052 4.576911 -1.106907 45 1 0 5.119639 -0.898286 2.300185 46 1 0 3.128909 -0.146568 -1.439766 47 1 0 7.251680 -0.183165 1.320674 48 1 0 5.280149 0.573252 -2.437585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466622 0.000000 3 F 8.799040 4.697008 0.000000 4 O 4.665271 4.289587 6.326004 0.000000 5 N 5.154367 3.667317 6.246558 2.951330 0.000000 6 N 2.575295 5.346293 8.760640 3.148378 4.820924 7 N 6.012901 4.804328 6.617527 2.798916 1.362840 8 N 7.242505 5.061745 6.487621 4.816475 2.198455 9 N 9.384148 12.887693 15.862462 9.585547 11.099579 10 C 3.910679 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097832 6.397192 2.406612 3.868632 12 C 3.741914 2.981035 6.412090 2.421899 1.458567 13 C 5.065635 2.381245 4.152940 2.433482 2.951352 14 C 3.921319 4.093425 6.409641 2.843069 5.066869 15 C 1.766412 4.158748 7.874927 3.047276 4.337156 16 C 5.270188 1.361507 3.602475 3.753722 3.520792 17 C 6.310399 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028782 4.436373 5.691906 19 C 6.573871 2.343126 2.354190 4.888708 4.563438 20 C 7.452942 4.123806 2.364165 4.155916 4.696483 21 C 6.043752 3.892284 6.169668 4.229946 1.347004 22 C 1.723862 6.040476 10.205768 5.188452 5.935377 23 C 7.539157 3.601477 1.349286 5.014768 5.039414 24 C 3.997903 7.662371 11.190289 5.228219 6.633941 25 C 7.157470 5.454970 6.714672 4.048599 2.101174 26 C 4.722968 8.749607 12.494567 6.593589 7.747933 27 C 4.999981 8.099062 11.140529 4.953514 6.725482 28 C 6.100823 10.027777 13.603025 7.517128 8.763956 29 C 6.319826 9.463587 12.365182 6.122385 7.870835 30 C 6.794695 10.356160 13.551335 7.320719 8.825395 31 C 8.222057 11.748609 14.814037 8.546305 10.060199 32 H 2.777785 2.337279 6.101139 3.316701 4.136290 33 H 3.336014 3.898455 7.469111 2.614864 2.077558 34 H 3.494706 2.318613 6.360008 3.368834 2.063777 35 H 4.400015 4.956693 6.961354 2.559480 5.236199 36 H 4.789091 3.899940 5.474894 3.134126 5.219728 37 H 3.803902 4.596152 7.095944 3.870896 5.975643 38 H 5.272661 4.631069 6.425939 0.978405 2.456912 39 H 6.527121 4.507291 4.507515 2.344054 3.878997 40 H 6.968595 2.577429 2.617593 5.860255 5.266929 41 H 8.409204 5.207390 2.604827 4.775316 5.486751 42 H 5.952725 3.521140 6.183833 4.903523 2.135492 43 H 2.455604 6.854778 11.166505 6.236176 6.769880 44 H 8.089376 6.458293 7.225101 4.645607 3.142809 45 H 4.451789 8.718652 12.727383 7.086330 7.984279 46 H 4.934571 7.489687 10.225525 4.036664 6.091043 47 H 6.796940 10.879881 14.592151 8.551940 9.659147 48 H 7.142921 9.943544 12.487795 6.277622 8.182251 6 7 8 9 10 6 N 0.000000 7 N 5.101589 0.000000 8 N 6.975443 2.262421 0.000000 9 N 7.636524 10.690616 12.668393 0.000000 10 C 3.249968 3.008316 4.536205 10.423931 0.000000 11 C 2.507003 4.489736 5.987257 10.085182 1.572224 12 C 3.594558 2.448727 3.626187 10.460626 1.555469 13 C 4.699039 3.474863 4.471758 11.876178 1.542524 14 C 3.052682 5.432922 7.086170 10.151992 2.572131 15 C 1.300049 4.923064 6.534029 8.898670 2.579089 16 C 5.544812 4.371204 4.768280 12.973610 2.584747 17 C 5.536543 3.756877 4.790410 12.280979 2.561133 18 C 1.385137 6.021920 7.786583 6.883030 4.476232 19 C 6.879923 5.300674 5.332347 14.276869 3.879293 20 C 6.874074 4.791870 5.348464 13.640217 3.859004 21 C 6.071175 2.209496 1.328106 12.277265 3.633286 22 C 2.321392 6.534296 8.006507 7.792607 4.860410 23 C 7.429814 5.449912 5.580038 14.556132 4.346131 24 C 2.464491 6.721492 8.615402 5.408929 5.583472 25 C 6.411544 1.326975 1.359074 11.712100 4.165253 26 C 3.758755 7.884421 9.661931 4.843262 6.870317 27 C 2.843884 6.539068 8.615570 4.844084 5.650699 28 C 4.896319 8.738719 10.580742 3.518778 7.971359 29 C 4.232140 7.541653 9.630668 3.518998 6.943172 30 C 5.092922 8.591408 10.572650 2.595945 8.010149 31 C 6.490362 9.719339 11.703545 1.164503 9.329047 32 H 3.335627 5.005870 6.149024 10.970522 2.149293 33 H 2.967566 2.749341 4.169464 9.486382 2.168151 34 H 4.086267 3.319493 3.931708 11.153661 2.198923 35 H 2.834958 5.341286 7.232175 9.379135 2.853575 36 H 4.090520 5.570203 7.055078 11.122087 2.787669 37 H 3.281390 6.433148 8.042163 10.193034 3.518991 38 H 3.805472 1.944136 4.082203 9.749154 1.947734 39 H 5.319035 3.592953 5.007486 11.589557 2.725975 40 H 7.606586 6.136821 5.891890 15.110987 4.740135 41 H 7.619214 5.362698 5.928904 14.056267 4.728916 42 H 6.426531 3.239004 2.155278 12.890772 4.038761 43 H 3.364660 7.402606 8.758827 7.761413 5.882718 44 H 7.113896 2.106051 2.154545 11.861994 5.001776 45 H 4.121816 8.286703 9.904546 5.642994 7.158846 46 H 2.464534 5.819758 7.981635 5.660366 4.877925 47 H 5.861691 9.676700 11.438395 3.502195 8.946553 48 H 4.859281 7.686132 9.837509 3.502664 7.269995 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830852 4.512542 17 C 3.595624 3.655987 1.400565 3.660313 4.953288 18 C 3.694967 4.487539 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853457 5.853150 20 C 4.771170 4.823679 2.447805 4.713510 6.206885 21 C 4.946119 2.546769 3.675655 6.175910 5.475165 22 C 3.934203 4.642535 6.244014 4.770261 2.452308 23 C 5.093936 5.107461 2.803661 5.200854 6.559919 24 C 4.962743 5.602463 7.088415 5.365042 3.598182 25 C 5.687594 3.498804 4.298704 6.632433 6.185609 26 C 6.197983 6.732912 8.383732 6.649490 4.749573 27 C 5.245229 5.863094 7.108039 5.410390 4.138064 28 C 7.392168 7.861575 9.489705 7.728930 5.999436 29 C 6.610495 7.127969 8.378954 6.687836 5.526464 30 C 7.576838 8.041541 9.495009 7.752577 6.331706 31 C 8.953781 9.363773 10.795769 9.062213 7.744767 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169259 2.593089 34 H 2.786217 1.089036 2.834936 4.261528 3.163095 35 H 2.176667 4.218144 3.561041 1.090707 2.764556 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791262 3.890162 2.135203 3.684454 4.987735 40 H 5.161796 5.108011 3.433496 5.623177 6.488256 41 H 5.656516 5.730081 3.432543 5.424212 7.066414 42 H 5.137816 2.884391 3.975483 6.451800 5.662990 43 H 4.967882 5.528198 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100658 7.351549 7.021487 45 H 6.385636 6.902459 8.649087 6.958706 4.881144 46 H 4.594128 5.277061 6.269386 4.646676 3.731805 47 H 8.330816 8.757043 10.470386 8.705184 6.895198 48 H 7.071109 7.562012 8.627949 7.012790 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871087 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762621 1.394961 8.206906 2.430580 0.000000 21 C 3.832507 4.349186 6.861701 4.598944 5.043242 22 C 6.704449 7.352526 1.374925 8.056758 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956121 7.852017 1.474281 9.310960 9.222942 25 C 4.978428 4.408492 7.282082 5.663209 5.153947 26 C 9.169251 9.210939 2.517340 10.538408 10.578975 27 C 8.162265 7.638978 2.491444 9.468320 9.013335 28 C 10.367461 10.208171 3.789822 11.729691 11.589792 29 C 9.484801 8.809041 3.773598 10.774425 10.173943 30 C 10.516853 10.035576 4.287108 11.844815 11.413530 31 C 11.864208 11.255068 5.718535 13.178141 12.623898 32 H 2.750863 3.875857 4.322178 3.984721 4.844645 33 H 4.150753 4.513164 3.658933 5.485816 5.770664 34 H 2.899294 4.129586 4.835635 4.175035 5.123457 35 H 4.565532 3.870041 4.130934 5.586558 5.018390 36 H 3.363662 3.039886 5.372649 4.149519 3.879230 37 H 4.544634 4.663527 4.312681 5.509719 5.607947 38 H 4.046031 2.921000 4.973095 5.105997 4.245967 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874016 8.687990 1.082999 3.416599 41 H 3.846356 2.168142 8.978544 3.405853 1.083820 42 H 3.757875 4.831646 7.139075 4.450079 5.403119 43 H 7.626414 8.394227 2.219636 8.967045 9.645616 44 H 5.868717 4.968079 7.983562 6.453805 5.624158 45 H 9.290357 9.599864 2.749769 10.661669 10.942005 46 H 7.406485 6.686055 2.681212 8.667612 8.048314 47 H 11.295304 11.235189 4.663543 12.666258 12.615658 48 H 9.824342 8.891503 4.640254 11.059938 10.223857 21 22 23 24 25 21 C 0.000000 22 C 6.943527 0.000000 23 C 5.130006 8.900168 0.000000 24 C 7.838907 2.544336 9.852677 0.000000 25 C 2.099243 7.726560 5.714730 7.954820 0.000000 26 C 8.875680 3.033754 11.155504 1.407340 9.062540 27 C 8.003047 3.787533 9.818635 1.406729 7.763424 28 C 9.906662 4.420198 12.263401 2.432169 9.877382 29 C 9.130050 4.971519 11.055676 2.432768 8.695358 30 C 10.028758 5.233344 12.225635 2.812984 9.715992 31 C 11.250171 6.641052 13.498708 4.244426 10.785174 32 H 4.989971 4.226872 4.861452 5.705592 6.084175 33 H 3.204355 3.880157 6.150062 4.679478 3.884461 34 H 2.654965 4.679903 5.113836 6.092485 4.152840 35 H 6.455833 4.891573 5.748004 4.941104 6.582911 36 H 6.208080 5.794533 4.341101 6.430689 6.653212 37 H 7.054675 4.629021 5.957086 5.383670 7.647135 38 H 3.702103 5.725651 5.152248 5.656569 3.169412 39 H 4.719953 7.344055 3.376299 7.485030 4.333620 40 H 5.113699 8.551062 2.165314 10.020543 6.413250 41 H 5.820939 9.491624 2.147142 9.899238 5.615621 42 H 1.080711 7.015111 5.214207 8.232826 3.158100 43 H 7.691226 1.079839 9.873395 2.951835 8.542291 44 H 3.144123 8.542139 6.317038 8.513848 1.081197 45 H 9.027684 2.735457 11.396738 2.167940 9.441631 46 H 7.410846 4.055404 8.919612 2.150498 7.067301 47 H 10.752639 5.077622 13.250707 3.414145 10.782884 48 H 9.454880 5.912853 11.209520 3.415018 8.794038 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831100 6.161245 8.101670 7.543505 8.420671 33 H 5.753299 4.998487 6.856770 6.234775 7.071541 34 H 7.117686 6.554819 8.336582 7.860104 8.672293 35 H 6.286227 4.731061 7.231253 5.922680 7.081965 36 H 7.731434 6.402899 8.796274 7.649327 8.767342 37 H 6.553800 5.576869 7.656971 6.835769 7.786750 38 H 6.978459 5.314488 7.832558 6.387583 7.581285 39 H 8.873472 7.092919 9.763116 8.170503 9.456586 40 H 11.189024 10.286711 12.429257 11.620359 12.634571 41 H 11.280863 9.559665 12.219544 10.643291 11.935889 42 H 9.202239 8.557329 10.313809 9.740886 10.566278 43 H 2.922951 4.331334 4.262294 5.333470 5.311595 44 H 9.618392 8.172779 10.319882 8.981411 10.032712 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389782 3.253813 0.000000 34 H 10.033412 2.624756 1.777929 0.000000 35 H 8.326917 3.063757 4.293055 4.776094 0.000000 36 H 10.051050 2.499780 4.737126 4.549190 1.775339 37 H 9.100669 2.477726 4.869402 4.902242 1.773615 38 H 8.747896 4.050805 2.623051 3.475685 3.514876 39 H 10.607213 4.338211 4.556551 4.591281 3.577593 40 H 13.994737 4.506943 6.160115 4.655398 6.452263 41 H 13.083880 5.824743 6.625286 6.122377 5.582341 42 H 11.834131 4.954498 3.585457 2.555199 6.888084 43 H 6.648785 5.159574 4.729073 5.470676 5.943697 44 H 11.003377 7.017011 4.781302 5.205437 7.182647 45 H 4.589074 6.864607 5.938147 7.127219 6.754543 46 H 4.603498 5.596329 4.534324 6.062980 3.865543 47 H 2.682211 8.978478 7.732982 9.167281 8.253035 48 H 2.681945 8.070589 6.734654 8.387507 6.132284 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205530 4.743864 2.432165 0.000000 40 H 4.946119 6.148567 6.083999 4.957014 0.000000 41 H 4.553335 6.318744 4.792740 2.499018 4.304710 42 H 6.468376 7.230197 4.530799 5.379992 4.749023 43 H 6.824757 5.582122 6.726604 8.406999 9.393425 44 H 7.344410 8.397263 3.696005 4.728863 7.239121 45 H 8.043946 6.773286 7.495868 9.373913 11.223380 46 H 5.569457 4.955030 4.423289 6.083622 9.538656 47 H 9.783367 8.575154 8.855448 10.816980 13.327647 48 H 7.891978 7.241875 6.479701 8.146961 11.963997 41 42 43 44 45 41 H 0.000000 42 H 6.270253 0.000000 43 H 10.538442 7.691447 0.000000 44 H 5.900740 4.174122 9.359330 0.000000 45 H 11.715197 9.232236 2.257334 10.079547 0.000000 46 H 8.547432 8.027592 4.805933 7.453397 4.302943 47 H 13.267463 11.112661 4.708280 11.231243 2.452842 48 H 10.589546 10.154148 6.355298 8.962356 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690293 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1925505553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2343 1805. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1481 489. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 1 cycles NFock= 1 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003351 -0.000002382 2 9 0.000000396 -0.000002840 -0.000001037 3 9 -0.000000076 0.000000837 -0.000000234 4 8 -0.000000258 0.000001588 0.000000614 5 7 0.000000122 -0.000001517 0.000003045 6 7 0.000000247 -0.000000105 -0.000001495 7 7 -0.000000610 0.000000011 0.000004546 8 7 -0.000000440 -0.000001192 0.000005466 9 7 -0.000000394 0.000003507 -0.000000010 10 6 -0.000000014 0.000000001 0.000000185 11 6 0.000000243 -0.000000490 -0.000001830 12 6 -0.000000087 -0.000001363 0.000001439 13 6 -0.000000086 0.000000084 0.000000202 14 6 0.000000215 0.000001087 -0.000003155 15 6 0.000000309 -0.000001126 -0.000001819 16 6 0.000000150 -0.000001285 -0.000000301 17 6 -0.000000123 0.000001872 0.000000383 18 6 0.000000325 -0.000001065 -0.000001594 19 6 0.000000382 -0.000001018 -0.000000508 20 6 -0.000000398 0.000002090 0.000000172 21 6 0.000000036 -0.000002426 0.000004078 22 6 0.000000603 -0.000002801 -0.000002190 23 6 -0.000000174 0.000000557 0.000000062 24 6 0.000000049 -0.000000103 -0.000001361 25 6 -0.000000875 0.000000173 0.000005869 26 6 0.000000323 -0.000000989 -0.000001512 27 6 -0.000000095 0.000001769 -0.000000749 28 6 0.000000208 -0.000000041 -0.000001261 29 6 -0.000000274 0.000002672 -0.000000348 30 6 -0.000000158 0.000001772 -0.000000621 31 6 -0.000000419 0.000002686 -0.000000216 32 1 0.000000465 -0.000001618 -0.000002333 33 1 0.000000004 -0.000001681 0.000001560 34 1 0.000000270 -0.000002894 0.000000975 35 1 0.000000031 0.000002260 -0.000002735 36 1 0.000000156 0.000001527 -0.000003220 37 1 0.000000412 0.000000725 -0.000004509 38 1 -0.000000407 0.000001612 0.000001931 39 1 -0.000000415 0.000002976 0.000000651 40 1 0.000000381 -0.000002180 -0.000000895 41 1 -0.000000498 0.000003389 0.000000534 42 1 -0.000000064 -0.000003683 0.000004021 43 1 0.000000727 -0.000003830 -0.000002327 44 1 -0.000000870 0.000001059 0.000006706 45 1 0.000000512 -0.000002378 -0.000001908 46 1 -0.000000226 0.000002403 -0.000000579 47 1 0.000000222 -0.000000740 -0.000001341 48 1 -0.000000513 0.000004057 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006706 RMS 0.000001831 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 0.000000077 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 21 34 Trust test= 0.00D+00 RLast= 5.19D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00068 0.00239 0.00311 0.00327 0.00519 Eigenvalues --- 0.00715 0.00962 0.01394 0.01437 0.01477 Eigenvalues --- 0.01721 0.01744 0.01877 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02117 0.02130 Eigenvalues --- 0.02133 0.02142 0.02162 0.02167 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02256 0.02401 Eigenvalues --- 0.02444 0.02537 0.02911 0.03755 0.03974 Eigenvalues --- 0.04751 0.04869 0.05288 0.05500 0.05536 Eigenvalues --- 0.05616 0.05739 0.05894 0.06263 0.07058 Eigenvalues --- 0.07948 0.08290 0.08331 0.09409 0.12654 Eigenvalues --- 0.14055 0.15040 0.15545 0.15969 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16015 Eigenvalues --- 0.16022 0.16061 0.16137 0.16300 0.17097 Eigenvalues --- 0.17888 0.18850 0.19388 0.19988 0.21965 Eigenvalues --- 0.22422 0.22744 0.22900 0.23835 0.23969 Eigenvalues --- 0.24128 0.24312 0.24845 0.24922 0.24997 Eigenvalues --- 0.25095 0.25551 0.25782 0.26035 0.26236 Eigenvalues --- 0.26726 0.27693 0.28442 0.28746 0.30147 Eigenvalues --- 0.31139 0.31714 0.33302 0.34241 0.34426 Eigenvalues --- 0.34537 0.34664 0.34686 0.34820 0.35089 Eigenvalues --- 0.35337 0.35435 0.35450 0.35536 0.35570 Eigenvalues --- 0.35636 0.35660 0.35712 0.35918 0.36091 Eigenvalues --- 0.36306 0.40589 0.40969 0.41281 0.41382 Eigenvalues --- 0.41970 0.42492 0.43851 0.44181 0.45096 Eigenvalues --- 0.45668 0.46070 0.46247 0.46867 0.47102 Eigenvalues --- 0.47153 0.48065 0.48649 0.49352 0.50309 Eigenvalues --- 0.51233 0.53065 0.53669 0.54711 0.59159 Eigenvalues --- 0.63142 0.63301 1.25327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.12557208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17050 0.82950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 -0.00000 0.00000 0.00000 3.33803 R2 3.25763 0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 -0.00000 -0.00000 -0.00000 -0.00000 2.57288 R4 2.54978 0.00000 -0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 0.00000 0.00000 2.67580 R6 1.84892 -0.00000 0.00000 0.00000 0.00000 1.84892 R7 2.57539 -0.00000 -0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 -0.00000 -0.00000 -0.00000 -0.00000 2.75629 R9 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 0.00000 0.00000 0.00000 0.00000 2.50762 R13 2.50976 0.00000 0.00000 0.00000 0.00000 2.50976 R14 2.56828 -0.00000 -0.00000 -0.00000 -0.00000 2.56828 R15 2.20059 0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 0.00000 0.00000 -0.00000 -0.00000 2.97107 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85857 0.00000 -0.00000 0.00000 0.00000 2.85857 R21 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 -0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 -0.00000 -0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59823 -0.00000 -0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 0.00000 0.00000 0.00000 0.00000 2.62414 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65949 0.00000 0.00000 -0.00000 0.00000 2.65949 R41 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R45 2.62404 -0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 -0.00000 -0.00000 0.00000 0.00000 2.65836 R48 2.04914 -0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65591 -0.00000 -0.00000 0.00000 0.00000 2.65591 R50 2.04941 -0.00000 -0.00000 0.00000 0.00000 2.04941 R51 2.70503 -0.00000 -0.00000 0.00000 0.00000 2.70503 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A3 2.10130 -0.00000 -0.00000 0.00000 0.00000 2.10130 A4 1.90667 -0.00000 0.00000 -0.00000 -0.00000 1.90667 A5 2.27507 0.00000 -0.00000 0.00000 0.00000 2.27507 A6 1.96256 0.00000 -0.00000 0.00000 0.00000 1.96256 A7 1.79290 0.00000 0.00000 0.00000 0.00000 1.79290 A8 1.79309 -0.00000 0.00000 -0.00000 -0.00000 1.79309 A9 1.87059 -0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93046 0.00000 -0.00000 0.00000 0.00000 1.93046 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91038 -0.00000 -0.00000 0.00000 -0.00000 1.91038 A14 1.92812 -0.00000 0.00000 0.00000 0.00000 1.92812 A15 1.94561 -0.00000 -0.00000 0.00000 -0.00000 1.94561 A16 1.97978 0.00000 0.00000 0.00000 0.00000 1.97978 A17 1.85173 0.00000 -0.00000 0.00000 0.00000 1.85173 A18 1.91839 -0.00000 -0.00000 -0.00000 -0.00000 1.91839 A19 1.89475 0.00000 0.00000 -0.00000 -0.00000 1.89475 A20 1.86903 -0.00000 0.00000 -0.00000 -0.00000 1.86903 A21 1.95457 -0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88913 0.00000 0.00000 -0.00000 -0.00000 1.88913 A23 1.87308 0.00000 0.00000 0.00000 0.00000 1.87308 A24 1.89731 0.00000 -0.00000 0.00000 0.00000 1.89731 A25 1.94227 0.00000 -0.00000 -0.00000 -0.00000 1.94227 A26 1.90634 -0.00000 -0.00000 0.00000 -0.00000 1.90634 A27 2.14555 -0.00000 -0.00000 0.00000 0.00000 2.14555 A28 2.10997 0.00000 -0.00000 -0.00000 -0.00000 2.10997 A29 2.02766 0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92877 -0.00000 -0.00000 -0.00000 -0.00000 1.92877 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91786 -0.00000 -0.00000 0.00000 0.00000 1.91786 A33 1.89904 0.00000 -0.00000 0.00000 0.00000 1.89904 A34 1.89554 -0.00000 -0.00000 0.00000 0.00000 1.89554 A35 1.88946 -0.00000 0.00000 -0.00000 0.00000 1.88946 A36 1.97867 -0.00000 -0.00000 -0.00000 -0.00000 1.97867 A37 2.10638 0.00000 0.00000 -0.00000 -0.00000 2.10638 A38 2.19750 0.00000 -0.00000 0.00000 0.00000 2.19750 A39 2.08125 -0.00000 -0.00000 0.00000 0.00000 2.08125 A40 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A41 2.16135 0.00000 -0.00000 0.00000 0.00000 2.16135 A42 2.13341 -0.00000 -0.00000 0.00000 -0.00000 2.13341 A43 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 A44 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A45 1.99849 0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07738 -0.00000 -0.00000 -0.00000 -0.00000 2.07738 A47 2.20731 0.00000 0.00000 0.00000 0.00000 2.20731 A48 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A49 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A50 2.12533 -0.00000 -0.00000 0.00000 -0.00000 2.12533 A51 2.06723 -0.00000 -0.00000 -0.00000 -0.00000 2.06723 A52 2.12071 0.00000 -0.00000 0.00000 0.00000 2.12071 A53 2.09524 0.00000 0.00000 -0.00000 0.00000 2.09524 A54 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A55 2.14360 -0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21041 -0.00000 0.00000 -0.00000 -0.00000 2.21041 A57 1.92705 0.00000 -0.00000 0.00000 0.00000 1.92705 A58 2.10396 -0.00000 0.00000 0.00000 0.00000 2.10396 A59 2.25217 -0.00000 -0.00000 -0.00000 -0.00000 2.25217 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 A61 2.08417 -0.00000 -0.00000 -0.00000 -0.00000 2.08417 A62 2.13035 -0.00000 -0.00000 -0.00000 -0.00000 2.13035 A63 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A64 2.08911 0.00000 0.00000 -0.00000 -0.00000 2.08911 A65 2.06934 -0.00000 -0.00000 0.00000 0.00000 2.06934 A66 2.00293 -0.00000 -0.00000 -0.00000 -0.00000 2.00293 A67 2.12316 -0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15709 0.00000 0.00000 -0.00000 0.00000 2.15709 A69 2.11127 -0.00000 -0.00000 0.00000 0.00000 2.11127 A70 2.10103 0.00000 -0.00000 0.00000 0.00000 2.10103 A71 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 A72 2.11161 0.00000 -0.00000 0.00000 0.00000 2.11161 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-3.14071 D115 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D119 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D120 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D121 0.00062 -0.00000 0.00000 -0.00000 0.00000 0.00062 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D124 -0.00052 -0.00000 -0.00000 0.00000 0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.085009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779439 2.571813 2 9 0 -3.577807 -1.140201 1.742697 3 9 0 -7.049390 -1.128023 -1.421137 4 8 0 -0.882506 0.274766 -1.279517 5 7 0 -2.122596 2.064599 0.712724 6 7 0 1.551615 -1.020555 0.240180 7 7 0 -1.799609 2.771092 -0.407043 8 7 0 -3.447863 3.818556 0.735160 9 7 0 8.668360 0.996695 -1.656962 10 6 0 -1.573773 -0.217353 -0.145963 11 6 0 -0.893148 -1.575372 0.259527 12 6 0 -1.443531 0.809639 1.014989 13 6 0 -3.058534 -0.466845 -0.481550 14 6 0 -0.817721 -2.546393 -0.933247 15 6 0 0.479934 -1.401384 0.869940 16 6 0 -3.987575 -0.911353 0.464643 17 6 0 -3.547675 -0.258872 -1.777341 18 6 0 2.666124 -0.992170 1.062171 19 6 0 -5.327019 -1.141142 0.183691 20 6 0 -4.884569 -0.475340 -2.111665 21 6 0 -3.105485 2.705693 1.374047 22 6 0 2.426391 -1.373052 2.361353 23 6 0 -5.751934 -0.913073 -1.119508 24 6 0 3.961224 -0.571640 0.497037 25 6 0 -2.625626 3.807887 -0.346919 26 6 0 5.140515 -0.575969 1.265061 27 6 0 4.033293 -0.152236 -0.843781 28 6 0 6.350557 -0.174276 0.717574 29 6 0 5.238591 0.251429 -1.402766 30 6 0 6.408771 0.243745 -0.624365 31 6 0 7.654735 0.658805 -1.193862 32 1 0 -1.532600 -2.017240 1.027991 33 1 0 -0.385134 1.023936 1.175861 34 1 0 -1.874894 0.421367 1.936493 35 1 0 -0.168853 -2.144764 -1.712545 36 1 0 -1.810796 -2.717767 -1.355445 37 1 0 -0.414506 -3.508058 -0.604938 38 1 0 -1.073014 1.232082 -1.346816 39 1 0 -2.850952 0.074859 -2.536437 40 1 0 -6.007258 -1.483916 0.953541 41 1 0 -5.250436 -0.310832 -3.118514 42 1 0 -3.527340 2.336513 2.297995 43 1 0 3.115915 -1.435733 3.190015 44 1 0 -2.627047 4.576910 -1.106910 45 1 0 5.119640 -0.898292 2.300183 46 1 0 3.128907 -0.146562 -1.439764 47 1 0 7.251680 -0.183169 1.320673 48 1 0 5.280147 0.573260 -2.437583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466623 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665272 4.289587 6.326004 0.000000 5 N 5.154369 3.667318 6.246559 2.951330 0.000000 6 N 2.575295 5.346292 8.760640 3.148378 4.820923 7 N 6.012902 4.804329 6.617528 2.798916 1.362839 8 N 7.242507 5.061747 6.487623 4.816475 2.198455 9 N 9.384148 12.887692 15.862462 9.585546 11.099575 10 C 3.910680 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097832 6.397192 2.406612 3.868632 12 C 3.741916 2.981035 6.412090 2.421899 1.458567 13 C 5.065635 2.381245 4.152940 2.433482 2.951352 14 C 3.921318 4.093425 6.409641 2.843068 5.066869 15 C 1.766412 4.158748 7.874927 3.047276 4.337155 16 C 5.270188 1.361507 3.602475 3.753722 3.520793 17 C 6.310400 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028783 4.436373 5.691905 19 C 6.573871 2.343126 2.354190 4.888708 4.563439 20 C 7.452943 4.123806 2.364165 4.155916 4.696484 21 C 6.043754 3.892286 6.169669 4.229946 1.347004 22 C 1.723862 6.040476 10.205768 5.188453 5.935377 23 C 7.539158 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662370 11.190289 5.228219 6.633938 25 C 7.157471 5.454971 6.714674 4.048598 2.101175 26 C 4.722968 8.749607 12.494567 6.593589 7.747932 27 C 4.999981 8.099061 11.140528 4.953512 6.725476 28 C 6.100823 10.027777 13.603025 7.517128 8.763955 29 C 6.319826 9.463585 12.365181 6.122382 7.870830 30 C 6.794695 10.356159 13.551335 7.320717 8.825391 31 C 8.222057 11.748608 14.814037 8.546304 10.060195 32 H 2.777785 2.337279 6.101139 3.316701 4.136290 33 H 3.336015 3.898455 7.469111 2.614864 2.077558 34 H 3.494709 2.318613 6.360008 3.368834 2.063777 35 H 4.400014 4.956693 6.961355 2.559480 5.236198 36 H 4.789091 3.899939 5.474894 3.134125 5.219729 37 H 3.803900 4.596152 7.095945 3.870896 5.975643 38 H 5.272661 4.631070 6.425939 0.978405 2.456911 39 H 6.527122 4.507291 4.507515 2.344054 3.878996 40 H 6.968596 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486751 42 H 5.952728 3.521142 6.183834 4.903523 2.135492 43 H 2.455604 6.854779 11.166505 6.236177 6.769881 44 H 8.089377 6.458295 7.225104 4.645607 3.142809 45 H 4.451789 8.718652 12.727383 7.086330 7.984280 46 H 4.934571 7.489686 10.225524 4.036661 6.091036 47 H 6.796940 10.879881 14.592151 8.551940 9.659147 48 H 7.142920 9.943542 12.487794 6.277619 8.182244 6 7 8 9 10 6 N 0.000000 7 N 5.101586 0.000000 8 N 6.975441 2.262421 0.000000 9 N 7.636524 10.690611 12.668386 0.000000 10 C 3.249967 3.008316 4.536205 10.423929 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594557 2.448726 3.626187 10.460623 1.555469 13 C 4.699038 3.474864 4.471758 11.876177 1.542524 14 C 3.052682 5.432921 7.086170 10.151993 2.572131 15 C 1.300049 4.923064 6.534029 8.898670 2.579089 16 C 5.544811 4.371205 4.768282 12.973609 2.584747 17 C 5.536543 3.756877 4.790411 12.280979 2.561133 18 C 1.385137 6.021918 7.786582 6.883030 4.476232 19 C 6.879922 5.300675 5.332349 14.276868 3.879293 20 C 6.874074 4.791871 5.348465 13.640217 3.859004 21 C 6.071174 2.209495 1.328106 12.277260 3.633286 22 C 2.321392 6.534296 8.006508 7.792607 4.860410 23 C 7.429814 5.449913 5.580040 14.556131 4.346131 24 C 2.464491 6.721489 8.615399 5.408929 5.583472 25 C 6.411542 1.326975 1.359074 11.712093 4.165253 26 C 3.758755 7.884419 9.661930 4.843262 6.870317 27 C 2.843884 6.539062 8.615564 4.844084 5.650697 28 C 4.896319 8.738716 10.580740 3.518778 7.971358 29 C 4.232140 7.541646 9.630660 3.518998 6.943170 30 C 5.092922 8.591403 10.572645 2.595946 8.010148 31 C 6.490362 9.719334 11.703539 1.164503 9.329046 32 H 3.335628 5.005870 6.149025 10.970523 2.149293 33 H 2.967565 2.749341 4.169464 9.486379 2.168151 34 H 4.086267 3.319493 3.931708 11.153659 2.198923 35 H 2.834959 5.341286 7.232174 9.379136 2.853575 36 H 4.090520 5.570203 7.055079 11.122088 2.787669 37 H 3.281391 6.433148 8.042163 10.193037 3.518991 38 H 3.805471 1.944136 4.082203 9.749151 1.947734 39 H 5.319035 3.592953 5.007486 11.589556 2.725975 40 H 7.606586 6.136822 5.891893 15.110986 4.740135 41 H 7.619214 5.362698 5.928905 14.056267 4.728916 42 H 6.426530 3.239004 2.155278 12.890768 4.038761 43 H 3.364660 7.402606 8.758827 7.761413 5.882718 44 H 7.113894 2.106051 2.154545 11.861986 5.001776 45 H 4.121816 8.286704 9.904548 5.642994 7.158847 46 H 2.464534 5.819749 7.981626 5.660366 4.877922 47 H 5.861691 9.676698 11.438394 3.502195 8.946553 48 H 4.859281 7.686124 9.837500 3.502664 7.269993 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830852 4.512542 17 C 3.595624 3.655987 1.400565 3.660313 4.953288 18 C 3.694967 4.487539 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853457 5.853150 20 C 4.771170 4.823679 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675655 6.175911 5.475165 22 C 3.934203 4.642535 6.244015 4.770261 2.452308 23 C 5.093936 5.107461 2.803661 5.200854 6.559919 24 C 4.962743 5.602462 7.088414 5.365042 3.598182 25 C 5.687594 3.498804 4.298705 6.632433 6.185608 26 C 6.197983 6.732912 8.383732 6.649489 4.749573 27 C 5.245229 5.863090 7.108038 5.410391 4.138064 28 C 7.392168 7.861574 9.489705 7.728931 5.999436 29 C 6.610495 7.127965 8.378952 6.687838 5.526464 30 C 7.576838 8.041539 9.495009 7.752578 6.331706 31 C 8.953781 9.363771 10.795768 9.062214 7.744767 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163095 35 H 2.176667 4.218144 3.561041 1.090707 2.764556 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791262 3.890162 2.135203 3.684454 4.987735 40 H 5.161796 5.108011 3.433496 5.623177 6.488255 41 H 5.656516 5.730081 3.432543 5.424212 7.066414 42 H 5.137817 2.884391 3.975484 6.451801 5.662991 43 H 4.967882 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100659 7.351549 7.021487 45 H 6.385635 6.902461 8.649088 6.958705 4.881144 46 H 4.594128 5.277056 6.269384 4.646679 3.731805 47 H 8.330816 8.757043 10.470387 8.705184 6.895198 48 H 7.071109 7.562008 8.627947 7.012792 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871087 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762621 1.394961 8.206906 2.430580 0.000000 21 C 3.832508 4.349186 6.861700 4.598945 5.043242 22 C 6.704449 7.352527 1.374925 8.056759 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956121 7.852017 1.474281 9.310959 9.222942 25 C 4.978430 4.408492 7.282080 5.663211 5.153948 26 C 9.169251 9.210939 2.517340 10.538408 10.578975 27 C 8.162264 7.638977 2.491444 9.468319 9.013334 28 C 10.367460 10.208171 3.789822 11.729690 11.589792 29 C 9.484799 8.809040 3.773598 10.774424 10.173942 30 C 10.516853 10.035576 4.287108 11.844814 11.413530 31 C 11.864207 11.255068 5.718535 13.178140 12.623897 32 H 2.750863 3.875857 4.322178 3.984721 4.844646 33 H 4.150753 4.513164 3.658932 5.485816 5.770664 34 H 2.899294 4.129586 4.835635 4.175035 5.123457 35 H 4.565532 3.870041 4.130934 5.586558 5.018391 36 H 3.363662 3.039886 5.372650 4.149519 3.879230 37 H 4.544634 4.663527 4.312681 5.509719 5.607947 38 H 4.046031 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874016 8.687990 1.082999 3.416599 41 H 3.846356 2.168142 8.978545 3.405853 1.083820 42 H 3.757876 4.831646 7.139075 4.450080 5.403119 43 H 7.626415 8.394228 2.219636 8.967045 9.645617 44 H 5.868719 4.968080 7.983560 6.453807 5.624159 45 H 9.290357 9.599865 2.749769 10.661669 10.942006 46 H 7.406483 6.686054 2.681212 8.667611 8.048313 47 H 11.295304 11.235189 4.663543 12.666258 12.615659 48 H 9.824340 8.891501 4.640254 11.059937 10.223856 21 22 23 24 25 21 C 0.000000 22 C 6.943528 0.000000 23 C 5.130007 8.900168 0.000000 24 C 7.838905 2.544336 9.852677 0.000000 25 C 2.099242 7.726560 5.714732 7.954816 0.000000 26 C 8.875680 3.033754 11.155504 1.407340 9.062539 27 C 8.003041 3.787533 9.818634 1.406729 7.763417 28 C 9.906660 4.420198 12.263401 2.432170 9.877379 29 C 9.130044 4.971519 11.055675 2.432768 8.695350 30 C 10.028753 5.233344 12.225635 2.812984 9.715987 31 C 11.250166 6.641052 13.498708 4.244427 10.785167 32 H 4.989972 4.226872 4.861452 5.705592 6.084175 33 H 3.204355 3.880157 6.150062 4.679476 3.884461 34 H 2.654966 4.679904 5.113836 6.092484 4.152840 35 H 6.455833 4.891573 5.748004 4.941104 6.582911 36 H 6.208080 5.794533 4.341101 6.430689 6.653212 37 H 7.054675 4.629020 5.957086 5.383670 7.647135 38 H 3.702102 5.725651 5.152248 5.656568 3.169411 39 H 4.719953 7.344055 3.376299 7.485030 4.333619 40 H 5.113700 8.551062 2.165314 10.020542 6.413253 41 H 5.820940 9.491624 2.147142 9.899238 5.615622 42 H 1.080711 7.015112 5.214208 8.232824 3.158100 43 H 7.691227 1.079839 9.873395 2.951835 8.542291 44 H 3.144123 8.542139 6.317040 8.513844 1.081197 45 H 9.027686 2.735458 11.396738 2.167940 9.441631 46 H 7.410839 4.055404 8.919610 2.150498 7.067292 47 H 10.752639 5.077622 13.250707 3.414145 10.782883 48 H 9.454872 5.912853 11.209519 3.415018 8.794028 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831100 6.161245 8.101670 7.543505 8.420671 33 H 5.753299 4.998483 6.856769 6.234771 7.071538 34 H 7.117686 6.554816 8.336582 7.860102 8.672291 35 H 6.286227 4.731063 7.231253 5.922682 7.081966 36 H 7.731434 6.402900 8.796274 7.649328 8.767343 37 H 6.553800 5.576872 7.656972 6.835772 7.786752 38 H 6.978459 5.314485 7.832557 6.387579 7.581282 39 H 8.873472 7.092918 9.763116 8.170502 9.456585 40 H 11.189023 10.286710 12.429257 11.620358 12.634570 41 H 11.280864 9.559665 12.219544 10.643290 11.935888 42 H 9.202239 8.557324 10.313808 9.740881 10.566274 43 H 2.922951 4.331334 4.262294 5.333470 5.311595 44 H 9.618390 8.172772 10.319878 8.981402 10.032705 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389780 3.253813 0.000000 34 H 10.033410 2.624757 1.777929 0.000000 35 H 8.326918 3.063757 4.293055 4.776095 0.000000 36 H 10.051051 2.499780 4.737126 4.549190 1.775339 37 H 9.100671 2.477726 4.869402 4.902243 1.773615 38 H 8.747893 4.050806 2.623052 3.475685 3.514876 39 H 10.607213 4.338211 4.556551 4.591280 3.577594 40 H 13.994736 4.506943 6.160115 4.655398 6.452263 41 H 13.083880 5.824743 6.625286 6.122376 5.582341 42 H 11.834127 4.954500 3.585457 2.555200 6.888084 43 H 6.648785 5.159574 4.729074 5.470678 5.943697 44 H 11.003370 7.017011 4.781302 5.205437 7.182647 45 H 4.589074 6.864607 5.938148 7.127221 6.754542 46 H 4.603499 5.596329 4.534319 6.062976 3.865546 47 H 2.682211 8.978478 7.732982 9.167281 8.253035 48 H 2.681945 8.070589 6.734649 8.387503 6.132286 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205530 4.743864 2.432165 0.000000 40 H 4.946119 6.148567 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499019 4.304710 42 H 6.468377 7.230198 4.530798 5.379992 4.749024 43 H 6.824757 5.582121 6.726604 8.407000 9.393425 44 H 7.344410 8.397263 3.696005 4.728863 7.239123 45 H 8.043945 6.773284 7.495869 9.373913 11.223380 46 H 5.569459 4.955034 4.423283 6.083620 9.538655 47 H 9.783367 8.575154 8.855448 10.816980 13.327647 48 H 7.891980 7.241879 6.479696 8.146959 11.963996 41 42 43 44 45 41 H 0.000000 42 H 6.270253 0.000000 43 H 10.538443 7.691448 0.000000 44 H 5.900741 4.174122 9.359330 0.000000 45 H 11.715198 9.232238 2.257334 10.079548 0.000000 46 H 8.547431 8.027585 4.805932 7.453388 4.302943 47 H 13.267463 11.112661 4.708281 11.231241 2.452842 48 H 10.589545 10.154141 6.355297 8.962344 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690292 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1925573556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2431 663. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000680 -0.000003355 -0.000002381 2 9 0.000000434 -0.000002868 -0.000000910 3 9 -0.000000064 0.000000841 -0.000000216 4 8 -0.000000268 0.000001573 0.000000625 5 7 -0.000000049 -0.000001386 0.000003133 6 7 0.000000228 -0.000000114 -0.000001496 7 7 -0.000000525 0.000000177 0.000004288 8 7 -0.000000415 -0.000001395 0.000005637 9 7 -0.000000458 0.000003481 0.000000022 10 6 0.000000007 -0.000000028 0.000000121 11 6 0.000000264 -0.000000508 -0.000001833 12 6 -0.000000021 -0.000001496 0.000001442 13 6 -0.000000037 0.000000139 0.000000099 14 6 0.000000212 0.000001104 -0.000003152 15 6 0.000000322 -0.000001113 -0.000001824 16 6 0.000000169 -0.000001261 -0.000000348 17 6 -0.000000213 0.000001853 0.000000359 18 6 0.000000310 -0.000001048 -0.000001638 19 6 0.000000274 -0.000001040 -0.000000523 20 6 -0.000000342 0.000002089 0.000000251 21 6 -0.000000134 -0.000002345 0.000004229 22 6 0.000000602 -0.000002805 -0.000002158 23 6 -0.000000122 0.000000596 -0.000000054 24 6 0.000000113 -0.000000091 -0.000001326 25 6 -0.000000769 0.000000095 0.000005792 26 6 0.000000264 -0.000000943 -0.000001515 27 6 -0.000000115 0.000001699 -0.000000724 28 6 0.000000160 -0.000000034 -0.000001134 29 6 -0.000000340 0.000002628 -0.000000434 30 6 -0.000000215 0.000001749 -0.000000588 31 6 -0.000000206 0.000002759 -0.000000316 32 1 0.000000458 -0.000001624 -0.000002325 33 1 0.000000024 -0.000001665 0.000001560 34 1 0.000000254 -0.000002899 0.000000998 35 1 0.000000026 0.000002256 -0.000002727 36 1 0.000000159 0.000001528 -0.000003219 37 1 0.000000410 0.000000728 -0.000004508 38 1 -0.000000420 0.000001625 0.000001952 39 1 -0.000000433 0.000002966 0.000000679 40 1 0.000000374 -0.000002187 -0.000000876 41 1 -0.000000488 0.000003386 0.000000568 42 1 -0.000000014 -0.000003656 0.000003930 43 1 0.000000729 -0.000003833 -0.000002322 44 1 -0.000000869 0.000001056 0.000006708 45 1 0.000000510 -0.000002340 -0.000001923 46 1 -0.000000220 0.000002376 -0.000000595 47 1 0.000000241 -0.000000705 -0.000001338 48 1 -0.000000490 0.000004034 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000001828 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 0.000000025 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 21 35 DE= -6.00D-11 DEPred=-3.09D-12 R= 1.95D+01 Trust test= 1.95D+01 RLast= 6.09D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00237 0.00301 0.00369 0.00526 Eigenvalues --- 0.00716 0.00962 0.01396 0.01408 0.01471 Eigenvalues --- 0.01704 0.01743 0.01874 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02116 0.02130 Eigenvalues --- 0.02131 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02257 0.02404 Eigenvalues --- 0.02444 0.02547 0.02908 0.03754 0.04221 Eigenvalues --- 0.04782 0.04911 0.05292 0.05506 0.05610 Eigenvalues --- 0.05617 0.05769 0.05855 0.06290 0.07079 Eigenvalues --- 0.07917 0.08301 0.08337 0.09411 0.12718 Eigenvalues --- 0.14256 0.15125 0.15711 0.15965 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16017 Eigenvalues --- 0.16023 0.16065 0.16137 0.16340 0.17084 Eigenvalues --- 0.17846 0.18852 0.19533 0.20137 0.21981 Eigenvalues --- 0.22416 0.22749 0.23054 0.23909 0.23992 Eigenvalues --- 0.24141 0.24316 0.24838 0.24976 0.24996 Eigenvalues --- 0.25095 0.25553 0.25779 0.26058 0.26277 Eigenvalues --- 0.26862 0.27696 0.28493 0.28813 0.30371 Eigenvalues --- 0.31126 0.31770 0.32968 0.34252 0.34427 Eigenvalues --- 0.34537 0.34640 0.34691 0.34831 0.35094 Eigenvalues --- 0.35316 0.35436 0.35459 0.35534 0.35581 Eigenvalues --- 0.35634 0.35661 0.35710 0.35932 0.36101 Eigenvalues --- 0.36223 0.40727 0.41109 0.41220 0.41423 Eigenvalues --- 0.41973 0.42517 0.43843 0.44224 0.45106 Eigenvalues --- 0.45674 0.46154 0.46285 0.46853 0.47103 Eigenvalues --- 0.47180 0.48055 0.48675 0.49335 0.50610 Eigenvalues --- 0.51238 0.53169 0.53761 0.54715 0.59260 Eigenvalues --- 0.62736 0.63556 1.25547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.80329484D-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: 0.87573 0.12427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 -0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 0.00000 -0.00000 0.00000 0.00000 3.25763 R3 2.57288 -0.00000 0.00000 -0.00000 -0.00000 2.57288 R4 2.54978 -0.00000 -0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 0.00000 -0.00000 0.00000 0.00000 2.67580 R6 1.84892 -0.00000 -0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 -0.00000 0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 -0.00000 0.00000 -0.00000 -0.00000 2.75629 R9 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R10 2.45674 0.00000 0.00000 0.00000 0.00000 2.45674 R11 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 0.00000 -0.00000 0.00000 0.00000 2.50762 R13 2.50976 0.00000 -0.00000 0.00000 0.00000 2.50976 R14 2.56828 -0.00000 0.00000 -0.00000 -0.00000 2.56828 R15 2.20059 -0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85857 0.00000 -0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06114 0.00000 -0.00000 0.00000 0.00000 2.06114 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R31 2.04669 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.421241D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779433 2.571814 2 9 0 -3.577808 -1.140204 1.742695 3 9 0 -7.049388 -1.128027 -1.421142 4 8 0 -0.882506 0.274770 -1.279514 5 7 0 -2.122599 2.064599 0.712727 6 7 0 1.551616 -1.020553 0.240180 7 7 0 -1.799612 2.771094 -0.407039 8 7 0 -3.447870 3.818555 0.735161 9 7 0 8.668363 0.996685 -1.656966 10 6 0 -1.573773 -0.217351 -0.145962 11 6 0 -0.893148 -1.575369 0.259528 12 6 0 -1.443534 0.809640 1.014991 13 6 0 -3.058534 -0.466845 -0.481550 14 6 0 -0.817720 -2.546390 -0.933247 15 6 0 0.479935 -1.401381 0.869941 16 6 0 -3.987575 -0.911355 0.464642 17 6 0 -3.547674 -0.258870 -1.777341 18 6 0 2.666125 -0.992168 1.062171 19 6 0 -5.327018 -1.141146 0.183689 20 6 0 -4.884567 -0.475339 -2.111667 21 6 0 -3.105491 2.705691 1.374048 22 6 0 2.426392 -1.373047 2.361354 23 6 0 -5.751933 -0.913075 -1.119511 24 6 0 3.961225 -0.571640 0.497037 25 6 0 -2.625630 3.807887 -0.346916 26 6 0 5.140516 -0.575969 1.265061 27 6 0 4.033295 -0.152238 -0.843782 28 6 0 6.350559 -0.174278 0.717572 29 6 0 5.238593 0.251424 -1.402768 30 6 0 6.408773 0.243741 -0.624367 31 6 0 7.654737 0.658798 -1.193865 32 1 0 -1.532599 -2.017239 1.027991 33 1 0 -0.385138 1.023938 1.175865 34 1 0 -1.874897 0.421367 1.936494 35 1 0 -0.168853 -2.144760 -1.712545 36 1 0 -1.810794 -2.717765 -1.355445 37 1 0 -0.414503 -3.508054 -0.604938 38 1 0 -1.073014 1.232086 -1.346813 39 1 0 -2.850951 0.074863 -2.536436 40 1 0 -6.007257 -1.483922 0.953537 41 1 0 -5.250434 -0.310831 -3.118515 42 1 0 -3.527347 2.336511 2.297996 43 1 0 3.115916 -1.435727 3.190016 44 1 0 -2.627051 4.576912 -1.106907 45 1 0 5.119641 -0.898290 2.300183 46 1 0 3.128909 -0.146564 -1.439765 47 1 0 7.251682 -0.183171 1.320671 48 1 0 5.280149 0.573254 -2.437585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466623 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665270 4.289587 6.326004 0.000000 5 N 5.154366 3.667319 6.246559 2.951330 0.000000 6 N 2.575295 5.346293 8.760639 3.148378 4.820926 7 N 6.012899 4.804330 6.617530 2.798916 1.362839 8 N 7.242506 5.061748 6.487623 4.816474 2.198455 9 N 9.384148 12.887695 15.862462 9.585548 11.099583 10 C 3.910679 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397191 2.406612 3.868632 12 C 3.741914 2.981035 6.412090 2.421899 1.458567 13 C 5.065635 2.381245 4.152940 2.433482 2.951352 14 C 3.921319 4.093423 6.409639 2.843069 5.066869 15 C 1.766412 4.158748 7.874927 3.047275 4.337156 16 C 5.270189 1.361507 3.602475 3.753722 3.520793 17 C 6.310399 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282652 10.028783 4.436372 5.691908 19 C 6.573871 2.343126 2.354190 4.888708 4.563440 20 C 7.452943 4.123806 2.364165 4.155916 4.696483 21 C 6.043753 3.892286 6.169668 4.229945 1.347004 22 C 1.723862 6.040477 10.205768 5.188451 5.935377 23 C 7.539158 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662372 11.190289 5.228219 6.633943 25 C 7.157469 5.454972 6.714674 4.048597 2.101175 26 C 4.722968 8.749609 12.494567 6.593589 7.747936 27 C 4.999981 8.099063 11.140528 4.953513 6.725483 28 C 6.100823 10.027779 13.603026 7.517129 8.763961 29 C 6.319826 9.463588 12.365181 6.122384 7.870837 30 C 6.794695 10.356161 13.551335 7.320719 8.825398 31 C 8.222057 11.748611 14.814037 8.546305 10.060203 32 H 2.777786 2.337278 6.101140 3.316701 4.136290 33 H 3.336012 3.898454 7.469111 2.614864 2.077558 34 H 3.494708 2.318613 6.360007 3.368834 2.063777 35 H 4.400015 4.956692 6.961352 2.559480 5.236198 36 H 4.789092 3.899937 5.474892 3.134126 5.219728 37 H 3.803902 4.596150 7.095943 3.870896 5.975643 38 H 5.272659 4.631070 6.425940 0.978405 2.456911 39 H 6.527121 4.507291 4.507516 2.344054 3.878996 40 H 6.968596 2.577429 2.617593 5.860255 5.266931 41 H 8.409205 5.207390 2.604827 4.775316 5.486751 42 H 5.952727 3.521143 6.183832 4.903523 2.135492 43 H 2.455604 6.854780 11.166506 6.236175 6.769881 44 H 8.089374 6.458295 7.225105 4.645606 3.142809 45 H 4.451789 8.718654 12.727384 7.086330 7.984283 46 H 4.934571 7.489687 10.225524 4.036663 6.091043 47 H 6.796940 10.879883 14.592151 8.551940 9.659152 48 H 7.142920 9.943544 12.487794 6.277622 8.182253 6 7 8 9 10 6 N 0.000000 7 N 5.101588 0.000000 8 N 6.975445 2.262421 0.000000 9 N 7.636524 10.690619 12.668398 0.000000 10 C 3.249968 3.008316 4.536204 10.423932 0.000000 11 C 2.507003 4.489736 5.987257 10.085182 1.572224 12 C 3.594560 2.448726 3.626187 10.460630 1.555469 13 C 4.699039 3.474864 4.471758 11.876179 1.542524 14 C 3.052681 5.432922 7.086169 10.151991 2.572131 15 C 1.300049 4.923063 6.534030 8.898670 2.579089 16 C 5.544812 4.371206 4.768282 12.973611 2.584747 17 C 5.536543 3.756877 4.790409 12.280979 2.561133 18 C 1.385137 6.021919 7.786585 6.883030 4.476233 19 C 6.879922 5.300676 5.332349 14.276870 3.879293 20 C 6.874074 4.791872 5.348463 13.640217 3.859004 21 C 6.071178 2.209495 1.328106 12.277271 3.633286 22 C 2.321392 6.534295 8.006509 7.792607 4.860410 23 C 7.429814 5.449914 5.580039 14.556132 4.346131 24 C 2.464491 6.721492 8.615405 5.408929 5.583473 25 C 6.411544 1.326975 1.359074 11.712103 4.165252 26 C 3.758755 7.884422 9.661936 4.843262 6.870318 27 C 2.843884 6.539068 8.615572 4.844084 5.650699 28 C 4.896319 8.738721 10.580748 3.518778 7.971360 29 C 4.232140 7.541653 9.630669 3.518999 6.943172 30 C 5.092922 8.591409 10.572654 2.595946 8.010150 31 C 6.490362 9.719342 11.703550 1.164503 9.329048 32 H 3.335627 5.005870 6.149024 10.970522 2.149293 33 H 2.967569 2.749341 4.169464 9.486387 2.168151 34 H 4.086271 3.319493 3.931708 11.153667 2.198923 35 H 2.834958 5.341286 7.232174 9.379133 2.853575 36 H 4.090519 5.570203 7.055078 11.122086 2.787669 37 H 3.281389 6.433148 8.042163 10.193032 3.518991 38 H 3.805472 1.944135 4.082202 9.749156 1.947734 39 H 5.319035 3.592952 5.007483 11.589556 2.725975 40 H 7.606586 6.136824 5.891893 15.110988 4.740135 41 H 7.619214 5.362699 5.928903 14.056266 4.728916 42 H 6.426534 3.239004 2.155278 12.890779 4.038760 43 H 3.364660 7.402605 8.758828 7.761413 5.882718 44 H 7.113896 2.106051 2.154545 11.861996 5.001776 45 H 4.121816 8.286705 9.904552 5.642994 7.158847 46 H 2.464534 5.819756 7.981634 5.660366 4.877925 47 H 5.861691 9.676703 11.438402 3.502195 8.946554 48 H 4.859281 7.686132 9.837510 3.502664 7.269996 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830850 4.512542 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487542 5.952374 4.305168 2.232450 19 C 4.455727 4.424712 2.458301 4.853455 5.853150 20 C 4.771170 4.823679 2.447805 4.713509 6.206885 21 C 4.946120 2.546769 3.675654 6.175910 5.475166 22 C 3.934203 4.642536 6.244015 4.770261 2.452308 23 C 5.093935 5.107461 2.803661 5.200853 6.559919 24 C 4.962743 5.602466 7.088415 5.365041 3.598182 25 C 5.687594 3.498804 4.298705 6.632433 6.185608 26 C 6.197983 6.732916 8.383733 6.649488 4.749573 27 C 5.245229 5.863096 7.108039 5.410389 4.138064 28 C 7.392168 7.861579 9.489706 7.728929 5.999436 29 C 6.610495 7.127972 8.378954 6.687835 5.526464 30 C 7.576838 8.041545 9.495010 7.752576 6.331706 31 C 8.953781 9.363778 10.795769 9.062212 7.744768 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169259 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163097 35 H 2.176667 4.218144 3.561040 1.090707 2.764556 36 H 2.180660 4.265728 2.717938 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791263 3.890161 2.135203 3.684455 4.987735 40 H 5.161795 5.108011 3.433496 5.623174 6.488255 41 H 5.656516 5.730080 3.432543 5.424212 7.066414 42 H 5.137817 2.884391 3.975483 6.451800 5.662992 43 H 4.967882 5.528199 7.248653 5.805890 3.511741 44 H 6.536369 4.482800 5.100659 7.351548 7.021486 45 H 6.385635 6.902464 8.649088 6.958704 4.881144 46 H 4.594128 5.277062 6.269386 4.646677 3.731805 47 H 8.330815 8.757048 10.470388 8.705182 6.895198 48 H 7.071109 7.562015 8.627949 7.012789 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680965 6.871087 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832508 4.349184 6.861703 4.598945 5.043241 22 C 6.704450 7.352526 1.374925 8.056759 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956122 7.852017 1.474281 9.310960 9.222942 25 C 4.978431 4.408491 7.282082 5.663212 5.153948 26 C 9.169253 9.210939 2.517339 10.538409 10.578975 27 C 8.162265 7.638978 2.491444 9.468320 9.013334 28 C 10.367462 10.208171 3.789822 11.729692 11.589793 29 C 9.484801 8.809040 3.773598 10.774425 10.173942 30 C 10.516854 10.035576 4.287108 11.844815 11.413530 31 C 11.864209 11.255068 5.718535 13.178142 12.623897 32 H 2.750863 3.875858 4.322178 3.984721 4.844646 33 H 4.150753 4.513164 3.658936 5.485816 5.770664 34 H 2.899294 4.129585 4.835639 4.175034 5.123456 35 H 4.565530 3.870040 4.130933 5.586556 5.018389 36 H 3.363659 3.039886 5.372649 4.149516 3.879230 37 H 4.544633 4.663527 4.312680 5.509717 5.607947 38 H 4.046032 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874016 8.687990 1.082999 3.416599 41 H 3.846357 2.168143 8.978544 3.405853 1.083820 42 H 3.757875 4.831644 7.139079 4.450079 5.403117 43 H 7.626415 8.394227 2.219636 8.967046 9.645617 44 H 5.868719 4.968079 7.983561 6.453808 5.624159 45 H 9.290359 9.599865 2.749769 10.661670 10.942006 46 H 7.406484 6.686054 2.681212 8.667611 8.048313 47 H 11.295306 11.235190 4.663543 12.666259 12.615659 48 H 9.824342 8.891502 4.640254 11.059938 10.223856 21 22 23 24 25 21 C 0.000000 22 C 6.943530 0.000000 23 C 5.130006 8.900168 0.000000 24 C 7.838911 2.544336 9.852677 0.000000 25 C 2.099242 7.726560 5.714732 7.954821 0.000000 26 C 8.875686 3.033754 11.155504 1.407340 9.062543 27 C 8.003049 3.787533 9.818634 1.406729 7.763424 28 C 9.906667 4.420198 12.263401 2.432170 9.877385 29 C 9.130053 4.971518 11.055675 2.432768 8.695358 30 C 10.028762 5.233344 12.225635 2.812984 9.715995 31 C 11.250176 6.641052 13.498708 4.244427 10.785177 32 H 4.989971 4.226873 4.861453 5.705592 6.084175 33 H 3.204355 3.880157 6.150062 4.679481 3.884461 34 H 2.654966 4.679906 5.113835 6.092489 4.152840 35 H 6.455833 4.891573 5.748002 4.941103 6.582910 36 H 6.208079 5.794533 4.341099 6.430688 6.653212 37 H 7.054675 4.629021 5.957085 5.383668 7.647134 38 H 3.702102 5.725650 5.152248 5.656569 3.169410 39 H 4.719951 7.344055 3.376299 7.485029 4.333618 40 H 5.113701 8.551063 2.165314 10.020543 6.413254 41 H 5.820938 9.491624 2.147142 9.899237 5.615621 42 H 1.080711 7.015115 5.214206 8.232831 3.158100 43 H 7.691228 1.079839 9.873395 2.951835 8.542290 44 H 3.144123 8.542138 6.317041 8.513847 1.081197 45 H 9.027691 2.735457 11.396739 2.167940 9.441634 46 H 7.410846 4.055404 8.919610 2.150498 7.067299 47 H 10.752646 5.077622 13.250708 3.414145 10.782888 48 H 9.454882 5.912853 11.209519 3.415018 8.794037 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831100 6.161245 8.101670 7.543505 8.420671 33 H 5.753304 4.998490 6.856775 6.234779 7.071546 34 H 7.117691 6.554822 8.336588 7.860108 8.672298 35 H 6.286226 4.731060 7.231251 5.922679 7.081964 36 H 7.731433 6.402898 8.796273 7.649326 8.767341 37 H 6.553797 5.576868 7.656968 6.835767 7.786747 38 H 6.978460 5.314488 7.832559 6.387583 7.581285 39 H 8.873472 7.092918 9.763116 8.170502 9.456585 40 H 11.189025 10.286711 12.429258 11.620359 12.634571 41 H 11.280863 9.559664 12.219544 10.643289 11.935888 42 H 9.202246 8.557332 10.313817 9.740890 10.566284 43 H 2.922951 4.331334 4.262294 5.333470 5.311595 44 H 9.618394 8.172777 10.319884 8.981410 10.032712 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389788 3.253812 0.000000 34 H 10.033417 2.624756 1.777929 0.000000 35 H 8.326915 3.063757 4.293056 4.776095 0.000000 36 H 10.051048 2.499780 4.737126 4.549189 1.775339 37 H 9.100667 2.477726 4.869402 4.902243 1.773615 38 H 8.747897 4.050806 2.623052 3.475685 3.514876 39 H 10.607213 4.338212 4.556551 4.591280 3.577593 40 H 13.994737 4.506943 6.160115 4.655398 6.452261 41 H 13.083879 5.824744 6.625286 6.122376 5.582340 42 H 11.834138 4.954499 3.585457 2.555200 6.888084 43 H 6.648785 5.159574 4.729073 5.470679 5.943697 44 H 11.003379 7.017010 4.781301 5.205437 7.182646 45 H 4.589075 6.864606 5.938151 7.127225 6.754542 46 H 4.603499 5.596329 4.534326 6.062982 3.865543 47 H 2.682212 8.978478 7.732987 9.167287 8.253033 48 H 2.681945 8.070589 6.734657 8.387510 6.132283 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018173 4.842824 0.000000 39 H 3.205532 4.743865 2.432165 0.000000 40 H 4.946116 6.148565 6.084000 4.957014 0.000000 41 H 4.553336 6.318744 4.792740 2.499019 4.304710 42 H 6.468375 7.230198 4.530798 5.379990 4.749024 43 H 6.824757 5.582121 6.726602 8.406999 9.393426 44 H 7.344409 8.397262 3.696004 4.728861 7.239125 45 H 8.043944 6.773282 7.495870 9.373913 11.223381 46 H 5.569457 4.955030 4.423287 6.083620 9.538655 47 H 9.783365 8.575151 8.855450 10.816980 13.327648 48 H 7.891977 7.241874 6.479701 8.146960 11.963997 41 42 43 44 45 41 H 0.000000 42 H 6.270250 0.000000 43 H 10.538442 7.691451 0.000000 44 H 5.900740 4.174122 9.359329 0.000000 45 H 11.715198 9.232245 2.257334 10.079550 0.000000 46 H 8.547430 8.027593 4.805932 7.453394 4.302943 47 H 13.267463 11.112669 4.708281 11.231246 2.452842 48 H 10.589544 10.154151 6.355297 8.962354 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690293 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1924680796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2175 1038. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1637 723. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 -0.000003358 -0.000002381 2 9 0.000000446 -0.000002889 -0.000000798 3 9 -0.000000080 0.000000839 -0.000000207 4 8 -0.000000277 0.000001537 0.000000633 5 7 -0.000000239 -0.000001217 0.000003226 6 7 0.000000161 -0.000000118 -0.000001512 7 7 -0.000000460 0.000000249 0.000004090 8 7 -0.000000428 -0.000001549 0.000005827 9 7 -0.000000402 0.000003510 -0.000000002 10 6 0.000000016 -0.000000069 0.000000090 11 6 0.000000256 -0.000000486 -0.000001829 12 6 0.000000033 -0.000001591 0.000001455 13 6 -0.000000033 0.000000182 -0.000000026 14 6 0.000000216 0.000001112 -0.000003160 15 6 0.000000353 -0.000001111 -0.000001846 16 6 0.000000215 -0.000001235 -0.000000408 17 6 -0.000000279 0.000001828 0.000000372 18 6 0.000000302 -0.000001038 -0.000001647 19 6 0.000000176 -0.000001057 -0.000000522 20 6 -0.000000279 0.000002087 0.000000314 21 6 -0.000000224 -0.000002356 0.000004364 22 6 0.000000581 -0.000002839 -0.000002104 23 6 -0.000000057 0.000000635 -0.000000152 24 6 0.000000163 -0.000000094 -0.000001303 25 6 -0.000000641 0.000000056 0.000005683 26 6 0.000000318 -0.000000947 -0.000001501 27 6 -0.000000112 0.000001723 -0.000000783 28 6 0.000000143 -0.000000015 -0.000001224 29 6 -0.000000219 0.000002643 -0.000000385 30 6 -0.000000120 0.000001788 -0.000000637 31 6 -0.000000457 0.000002668 -0.000000206 32 1 0.000000465 -0.000001627 -0.000002325 33 1 0.000000035 -0.000001648 0.000001568 34 1 0.000000252 -0.000002898 0.000001002 35 1 0.000000020 0.000002251 -0.000002719 36 1 0.000000170 0.000001531 -0.000003211 37 1 0.000000407 0.000000735 -0.000004505 38 1 -0.000000419 0.000001635 0.000001968 39 1 -0.000000451 0.000002951 0.000000711 40 1 0.000000362 -0.000002192 -0.000000854 41 1 -0.000000485 0.000003380 0.000000594 42 1 0.000000040 -0.000003606 0.000003816 43 1 0.000000737 -0.000003831 -0.000002316 44 1 -0.000000870 0.000001073 0.000006692 45 1 0.000000507 -0.000002339 -0.000001936 46 1 -0.000000236 0.000002376 -0.000000594 47 1 0.000000222 -0.000000711 -0.000001331 48 1 -0.000000513 0.000004033 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006692 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000015 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 21 36 Trust test= 0.00D+00 RLast= 7.88D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00237 0.00295 0.00322 0.00521 Eigenvalues --- 0.00715 0.00962 0.01393 0.01414 0.01470 Eigenvalues --- 0.01733 0.01745 0.01875 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02117 0.02130 Eigenvalues --- 0.02131 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02257 0.02401 Eigenvalues --- 0.02444 0.02553 0.02912 0.03757 0.04188 Eigenvalues --- 0.04784 0.04907 0.05305 0.05505 0.05590 Eigenvalues --- 0.05617 0.05762 0.05864 0.06298 0.07081 Eigenvalues --- 0.07982 0.08296 0.08340 0.09412 0.12690 Eigenvalues --- 0.14204 0.15052 0.15669 0.15970 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16006 0.16018 Eigenvalues --- 0.16023 0.16061 0.16135 0.16328 0.17075 Eigenvalues --- 0.17861 0.18902 0.19511 0.19985 0.21977 Eigenvalues --- 0.22424 0.22740 0.23018 0.23925 0.23990 Eigenvalues --- 0.24139 0.24312 0.24829 0.24944 0.24995 Eigenvalues --- 0.25096 0.25551 0.25777 0.26062 0.26263 Eigenvalues --- 0.26945 0.27802 0.28482 0.28787 0.30392 Eigenvalues --- 0.31256 0.31731 0.33208 0.34269 0.34428 Eigenvalues --- 0.34538 0.34656 0.34692 0.34830 0.35101 Eigenvalues --- 0.35325 0.35436 0.35459 0.35536 0.35575 Eigenvalues --- 0.35635 0.35660 0.35720 0.35923 0.36105 Eigenvalues --- 0.36226 0.40677 0.41037 0.41240 0.41443 Eigenvalues --- 0.41976 0.42500 0.43855 0.44284 0.45123 Eigenvalues --- 0.45655 0.46134 0.46268 0.46865 0.47110 Eigenvalues --- 0.47166 0.48050 0.48716 0.49376 0.50540 Eigenvalues --- 0.51183 0.53165 0.53696 0.54772 0.59290 Eigenvalues --- 0.63041 0.63267 1.25454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.58285939D-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= 4.43842677D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 0.00000 0.00000 3.33803 R2 3.25763 -0.00000 0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 0.00000 0.00000 -0.00000 -0.00000 2.57288 R4 2.54978 -0.00000 0.00000 0.00000 0.00000 2.54978 R5 2.67580 -0.00000 0.00000 0.00000 0.00000 2.67580 R6 1.84892 0.00000 0.00000 0.00000 0.00000 1.84892 R7 2.57539 0.00000 0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 0.00000 0.00000 0.00000 2.75629 R9 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 -0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 0.00000 0.00000 0.00000 2.50762 R13 2.50976 -0.00000 0.00000 0.00000 0.00000 2.50976 R14 2.56828 0.00000 0.00000 0.00000 0.00000 2.56828 R15 2.20059 0.00000 0.00000 0.00000 0.00000 2.20059 R16 2.97107 -0.00000 0.00000 -0.00000 -0.00000 2.97107 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85857 -0.00000 0.00000 0.00000 0.00000 2.85857 R21 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05798 -0.00000 0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59823 0.00000 0.00000 0.00000 0.00000 2.59823 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 -0.00000 0.00000 -0.00000 -0.00000 2.62414 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65949 0.00000 0.00000 0.00000 0.00000 2.65949 R41 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62403 R46 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 -0.00000 0.00000 -0.00000 -0.00000 2.65591 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70503 -0.00000 0.00000 -0.00000 -0.00000 2.70503 A1 1.55797 0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87556 A3 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A4 1.90667 0.00000 0.00000 0.00000 0.00000 1.90667 A5 2.27507 -0.00000 0.00000 -0.00000 -0.00000 2.27507 A6 1.96256 -0.00000 0.00000 -0.00000 -0.00000 1.96256 A7 1.79290 -0.00000 0.00000 -0.00000 -0.00000 1.79290 A8 1.79309 0.00000 0.00000 0.00000 0.00000 1.79309 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A14 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A15 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A16 1.97978 -0.00000 0.00000 0.00000 0.00000 1.97978 A17 1.85173 0.00000 0.00000 0.00000 0.00000 1.85173 A18 1.91839 0.00000 0.00000 -0.00000 -0.00000 1.91839 A19 1.89475 -0.00000 0.00000 -0.00000 -0.00000 1.89475 A20 1.86903 -0.00000 0.00000 -0.00000 -0.00000 1.86903 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88913 -0.00000 0.00000 -0.00000 -0.00000 1.88913 A23 1.87308 -0.00000 0.00000 0.00000 0.00000 1.87308 A24 1.89731 -0.00000 0.00000 0.00000 0.00000 1.89731 A25 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A26 1.90634 0.00000 0.00000 -0.00000 -0.00000 1.90634 A27 2.14555 0.00000 0.00000 0.00000 0.00000 2.14555 A28 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A33 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A34 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A35 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10638 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A38 2.19750 0.00000 0.00000 0.00000 0.00000 2.19750 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A41 2.16135 -0.00000 0.00000 -0.00000 -0.00000 2.16135 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 A44 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07738 0.00000 0.00000 -0.00000 -0.00000 2.07738 A47 2.20731 -0.00000 0.00000 0.00000 0.00000 2.20731 A48 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 A49 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A50 2.12533 -0.00000 0.00000 0.00000 0.00000 2.12533 A51 2.06723 0.00000 0.00000 -0.00000 -0.00000 2.06723 A52 2.12071 -0.00000 0.00000 0.00000 0.00000 2.12071 A53 2.09524 -0.00000 0.00000 -0.00000 -0.00000 2.09524 A54 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A55 2.14360 0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21041 0.00000 0.00000 0.00000 0.00000 2.21041 A57 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10396 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09279 A78 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A79 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A81 2.08921 0.00000 0.00000 0.00000 0.00000 2.08921 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D2 3.11224 0.00000 0.00000 0.00000 0.00000 3.11224 D3 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D4 3.13686 -0.00000 0.00000 -0.00000 -0.00000 3.13686 D5 -2.79948 0.00000 0.00000 0.00000 0.00000 -2.79948 D6 -0.72194 0.00000 0.00000 0.00000 0.00000 -0.72194 D7 1.40230 -0.00000 0.00000 0.00000 0.00000 1.40230 D8 3.12286 0.00000 0.00000 0.00000 0.00000 3.12286 D9 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D10 -0.98741 0.00000 0.00000 0.00000 0.00000 -0.98741 D11 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0.00000 -0.00000 -0.00000 3.13814 D30 -0.92797 0.00000 0.00000 0.00000 0.00000 -0.92797 D31 1.24868 0.00000 0.00000 0.00000 0.00000 1.24868 D32 -2.98754 0.00000 0.00000 0.00000 0.00000 -2.98754 D33 -2.99563 0.00000 0.00000 0.00000 0.00000 -2.99563 D34 -0.81899 0.00000 0.00000 0.00000 0.00000 -0.81899 D35 1.22798 0.00000 0.00000 0.00000 0.00000 1.22798 D36 1.16632 0.00000 0.00000 0.00000 0.00000 1.16632 D37 -2.94022 0.00000 0.00000 0.00000 0.00000 -2.94022 D38 -0.89326 0.00000 0.00000 0.00000 0.00000 -0.89325 D39 1.14723 0.00000 0.00000 -0.00000 -0.00000 1.14723 D40 -0.93922 0.00000 0.00000 -0.00000 -0.00000 -0.93922 D41 -3.03941 0.00000 0.00000 -0.00000 -0.00000 -3.03941 D42 -3.08904 -0.00000 0.00000 -0.00000 -0.00000 -3.08904 D43 1.10770 -0.00000 0.00000 -0.00000 -0.00000 1.10770 D44 -0.99249 -0.00000 0.00000 -0.00000 -0.00000 -0.99249 D45 -0.97842 0.00000 0.00000 -0.00000 -0.00000 -0.97842 D46 -3.06487 0.00000 0.00000 -0.00000 -0.00000 -3.06487 D47 1.11812 0.00000 0.00000 -0.00000 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0.00580 D103 0.00179 0.00000 0.00000 -0.00000 -0.00000 0.00179 D104 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D105 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D106 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D107 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D108 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D109 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D110 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D111 3.13709 0.00000 0.00000 0.00000 0.00000 3.13709 D112 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00279 D113 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D114 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D115 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D119 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D120 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D121 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D124 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.835657D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764387 -1.779446 2.571811 2 9 0 -3.577806 -1.140200 1.742698 3 9 0 -7.049392 -1.128019 -1.421132 4 8 0 -0.882507 0.274762 -1.279520 5 7 0 -2.122592 2.064598 0.712722 6 7 0 1.551614 -1.020557 0.240180 7 7 0 -1.799605 2.771089 -0.407046 8 7 0 -3.447855 3.818558 0.735158 9 7 0 8.668356 0.996705 -1.656958 10 6 0 -1.573772 -0.217355 -0.145965 11 6 0 -0.893149 -1.575374 0.259525 12 6 0 -1.443528 0.809638 1.014986 13 6 0 -3.058534 -0.466846 -0.481550 14 6 0 -0.817723 -2.546396 -0.933249 15 6 0 0.479933 -1.401388 0.869939 16 6 0 -3.987575 -0.911352 0.464645 17 6 0 -3.547676 -0.258873 -1.777340 18 6 0 2.666123 -0.992173 1.062170 19 6 0 -5.327019 -1.141140 0.183694 20 6 0 -4.884571 -0.475339 -2.111663 21 6 0 -3.105478 2.705695 1.374045 22 6 0 2.426391 -1.373058 2.361352 23 6 0 -5.751936 -0.913070 -1.119505 24 6 0 3.961222 -0.571640 0.497038 25 6 0 -2.625619 3.807886 -0.346922 26 6 0 5.140513 -0.575967 1.265063 27 6 0 4.033292 -0.152236 -0.843780 28 6 0 6.350555 -0.174271 0.717576 29 6 0 5.238589 0.251432 -1.402764 30 6 0 6.408768 0.243750 -0.624363 31 6 0 7.654732 0.658813 -1.193859 32 1 0 -1.532602 -2.017243 1.027989 33 1 0 -0.385132 1.023933 1.175858 34 1 0 -1.874891 0.421367 1.936491 35 1 0 -0.168855 -2.144767 -1.712546 36 1 0 -1.810798 -2.717769 -1.355447 37 1 0 -0.414509 -3.508061 -0.604939 38 1 0 -1.073013 1.232079 -1.346819 39 1 0 -2.850954 0.074857 -2.536437 40 1 0 -6.007258 -1.483912 0.953545 41 1 0 -5.250439 -0.310832 -3.118511 42 1 0 -3.527333 2.336517 2.297995 43 1 0 3.115915 -1.435740 3.190014 44 1 0 -2.627040 4.576909 -1.106914 45 1 0 5.119638 -0.898289 2.300184 46 1 0 3.128906 -0.146563 -1.439764 47 1 0 7.251677 -0.183162 1.320676 48 1 0 5.280145 0.573263 -2.437581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466622 0.000000 3 F 8.799040 4.697008 0.000000 4 O 4.665274 4.289587 6.326004 0.000000 5 N 5.154371 3.667319 6.246559 2.951330 0.000000 6 N 2.575295 5.346291 8.760640 3.148377 4.820919 7 N 6.012905 4.804330 6.617529 2.798915 1.362839 8 N 7.242509 5.061749 6.487626 4.816475 2.198455 9 N 9.384148 12.887689 15.862461 9.585544 11.099565 10 C 3.910681 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406611 3.868632 12 C 3.741918 2.981035 6.412090 2.421899 1.458567 13 C 5.065636 2.381245 4.152940 2.433482 2.951353 14 C 3.921317 4.093426 6.409643 2.843067 5.066869 15 C 1.766412 4.158747 7.874927 3.047276 4.337155 16 C 5.270188 1.361507 3.602475 3.753722 3.520793 17 C 6.310400 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282649 10.028782 4.436373 5.691902 19 C 6.573870 2.343126 2.354190 4.888708 4.563440 20 C 7.452943 4.123806 2.364165 4.155915 4.696484 21 C 6.043757 3.892287 6.169671 4.229946 1.347004 22 C 1.723862 6.040475 10.205767 5.188454 5.935377 23 C 7.539157 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662368 11.190289 5.228218 6.633933 25 C 7.157474 5.454973 6.714675 4.048598 2.101175 26 C 4.722968 8.749604 12.494566 6.593588 7.747925 27 C 4.999981 8.099059 11.140528 4.953511 6.725470 28 C 6.100823 10.027774 13.603025 7.517127 8.763947 29 C 6.319826 9.463583 12.365181 6.122381 7.870822 30 C 6.794695 10.356155 13.551335 7.320716 8.825383 31 C 8.222057 11.748605 14.814037 8.546302 10.060185 32 H 2.777785 2.337279 6.101139 3.316701 4.136291 33 H 3.336018 3.898454 7.469111 2.614865 2.077558 34 H 3.494711 2.318613 6.360007 3.368834 2.063777 35 H 4.400013 4.956694 6.961357 2.559479 5.236198 36 H 4.789090 3.899941 5.474896 3.134123 5.219729 37 H 3.803899 4.596152 7.095946 3.870895 5.975643 38 H 5.272664 4.631070 6.425939 0.978405 2.456911 39 H 6.527123 4.507291 4.507516 2.344054 3.878997 40 H 6.968594 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486752 42 H 5.952730 3.521145 6.183836 4.903524 2.135492 43 H 2.455604 6.854777 11.166505 6.236178 6.769881 44 H 8.089379 6.458296 7.225105 4.645606 3.142809 45 H 4.451789 8.718649 12.727383 7.086330 7.984274 46 H 4.934571 7.489684 10.225525 4.036660 6.091031 47 H 6.796940 10.879877 14.592150 8.551939 9.659138 48 H 7.142921 9.943540 12.487794 6.277618 8.182237 6 7 8 9 10 6 N 0.000000 7 N 5.101583 0.000000 8 N 6.975438 2.262421 0.000000 9 N 7.636524 10.690600 12.668372 0.000000 10 C 3.249966 3.008316 4.536205 10.423927 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594554 2.448726 3.626187 10.460616 1.555469 13 C 4.699038 3.474864 4.471760 11.876175 1.542524 14 C 3.052683 5.432921 7.086171 10.151996 2.572131 15 C 1.300049 4.923063 6.534028 8.898670 2.579089 16 C 5.544810 4.371205 4.768284 12.973607 2.584747 17 C 5.536543 3.756877 4.790412 12.280978 2.561133 18 C 1.385137 6.021915 7.786578 6.883030 4.476231 19 C 6.879922 5.300676 5.332352 14.276866 3.879293 20 C 6.874075 4.791871 5.348467 13.640217 3.859004 21 C 6.071170 2.209495 1.328106 12.277247 3.633287 22 C 2.321392 6.534296 8.006507 7.792607 4.860410 23 C 7.429814 5.449913 5.580042 14.556131 4.346131 24 C 2.464491 6.721483 8.615392 5.408929 5.583470 25 C 6.411539 1.326975 1.359074 11.712080 4.165253 26 C 3.758755 7.884413 9.661921 4.843262 6.870315 27 C 2.843884 6.539056 8.615556 4.844084 5.650695 28 C 4.896319 8.738708 10.580729 3.518778 7.971356 29 C 4.232140 7.541638 9.630650 3.518998 6.943168 30 C 5.092922 8.591394 10.572633 2.595945 8.010146 31 C 6.490362 9.719324 11.703526 1.164503 9.329043 32 H 3.335628 5.005871 6.149026 10.970523 2.149293 33 H 2.967561 2.749341 4.169463 9.486371 2.168151 34 H 4.086264 3.319493 3.931708 11.153652 2.198923 35 H 2.834960 5.341284 7.232174 9.379138 2.853575 36 H 4.090521 5.570202 7.055080 11.122091 2.787669 37 H 3.281393 6.433147 8.042164 10.193042 3.518991 38 H 3.805469 1.944135 4.082203 9.749147 1.947734 39 H 5.319035 3.592953 5.007487 11.589556 2.725975 40 H 7.606585 6.136823 5.891895 15.110984 4.740135 41 H 7.619215 5.362699 5.928907 14.056268 4.728916 42 H 6.426527 3.239004 2.155278 12.890755 4.038762 43 H 3.364660 7.402607 8.758827 7.761413 5.882719 44 H 7.113890 2.106051 2.154545 11.861972 5.001776 45 H 4.121816 8.286698 9.904539 5.642994 7.158845 46 H 2.464534 5.819744 7.981620 5.660366 4.877921 47 H 5.861691 9.676690 11.438382 3.502195 8.946550 48 H 4.859281 7.686115 9.837489 3.502664 7.269991 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090274 0.000000 15 C 1.512690 2.934174 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830853 4.512541 17 C 3.595624 3.655987 1.400565 3.660313 4.953288 18 C 3.694967 4.487536 5.952373 4.305170 2.232450 19 C 4.455728 4.424712 2.458301 4.853458 5.853149 20 C 4.771170 4.823679 2.447805 4.713511 6.206885 21 C 4.946120 2.546769 3.675657 6.175911 5.475165 22 C 3.934203 4.642535 6.244014 4.770261 2.452308 23 C 5.093936 5.107461 2.803661 5.200856 6.559919 24 C 4.962743 5.602458 7.088413 5.365044 3.598182 25 C 5.687594 3.498804 4.298706 6.632433 6.185608 26 C 6.197983 6.732907 8.383731 6.649492 4.749573 27 C 5.245229 5.863086 7.108037 5.410393 4.138064 28 C 7.392168 7.861569 9.489703 7.728933 5.999436 29 C 6.610495 7.127960 8.378951 6.687840 5.526464 30 C 7.576838 8.041533 9.495007 7.752580 6.331706 31 C 8.953781 9.363764 10.795766 9.062217 7.744767 32 H 1.093016 2.828313 2.647812 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593088 34 H 2.786217 1.089036 2.834935 4.261528 3.163095 35 H 2.176667 4.218143 3.561042 1.090707 2.764555 36 H 2.180660 4.265728 2.717940 1.092620 3.454366 37 H 2.170639 4.724993 4.031760 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809604 3.776348 39 H 3.791262 3.890162 2.135203 3.684454 4.987735 40 H 5.161796 5.108011 3.433496 5.623178 6.488255 41 H 5.656516 5.730081 3.432543 5.424213 7.066414 42 H 5.137818 2.884391 3.975485 6.451802 5.662990 43 H 4.967882 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100660 7.351548 7.021486 45 H 6.385636 6.902456 8.649086 6.958707 4.881145 46 H 4.594128 5.277052 6.269384 4.646680 3.731805 47 H 8.330816 8.757037 10.470385 8.705186 6.895198 48 H 7.071109 7.562002 8.627946 7.012794 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680963 6.871087 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832510 4.349187 6.861696 4.598947 5.043244 22 C 6.704448 7.352527 1.374925 8.056757 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956119 7.852017 1.474281 9.310958 9.222942 25 C 4.978431 4.408493 7.282077 5.663213 5.153950 26 C 9.169249 9.210938 2.517340 10.538406 10.578975 27 C 8.162263 7.638978 2.491444 9.468318 9.013334 28 C 10.367458 10.208170 3.789822 11.729689 11.589792 29 C 9.484798 8.809040 3.773598 10.774423 10.173943 30 C 10.516851 10.035575 4.287108 11.844812 11.413530 31 C 11.864205 11.255067 5.718535 13.178139 12.623897 32 H 2.750862 3.875856 4.322178 3.984720 4.844645 33 H 4.150753 4.513164 3.658929 5.485816 5.770664 34 H 2.899293 4.129585 4.835633 4.175034 5.123456 35 H 4.565534 3.870043 4.130935 5.586560 5.018393 36 H 3.363663 3.039886 5.372650 4.149521 3.879231 37 H 4.544635 4.663527 4.312683 5.509720 5.607948 38 H 4.046032 2.921000 4.973093 5.105997 4.245967 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874016 8.687988 1.082999 3.416599 41 H 3.846357 2.168143 8.978545 3.405853 1.083820 42 H 3.757878 4.831647 7.139071 4.450082 5.403121 43 H 7.626413 8.394228 2.219636 8.967044 9.645617 44 H 5.868720 4.968081 7.983556 6.453809 5.624161 45 H 9.290355 9.599864 2.749769 10.661667 10.942006 46 H 7.406482 6.686054 2.681212 8.667610 8.048314 47 H 11.295301 11.235189 4.663543 12.666256 12.615658 48 H 9.824339 8.891501 4.640254 11.059936 10.223856 21 22 23 24 25 21 C 0.000000 22 C 6.943527 0.000000 23 C 5.130009 8.900167 0.000000 24 C 7.838898 2.544336 9.852676 0.000000 25 C 2.099242 7.726560 5.714733 7.954810 0.000000 26 C 8.875672 3.033754 11.155503 1.407340 9.062531 27 C 8.003034 3.787533 9.818634 1.406729 7.763410 28 C 9.906650 4.420198 12.263400 2.432170 9.877369 29 C 9.130035 4.971519 11.055675 2.432768 8.695340 30 C 10.028743 5.233344 12.225634 2.812984 9.715976 31 C 11.250154 6.641052 13.498707 4.244427 10.785155 32 H 4.989973 4.226872 4.861452 5.705592 6.084176 33 H 3.204354 3.880157 6.150062 4.679470 3.884461 34 H 2.654966 4.679903 5.113835 6.092480 4.152840 35 H 6.455833 4.891572 5.748006 4.941106 6.582910 36 H 6.208082 5.794532 4.341103 6.430691 6.653212 37 H 7.054676 4.629020 5.957087 5.383673 7.647134 38 H 3.702102 5.725652 5.152248 5.656566 3.169411 39 H 4.719954 7.344056 3.376299 7.485030 4.333620 40 H 5.113702 8.551061 2.165314 10.020541 6.413254 41 H 5.820941 9.491625 2.147142 9.899238 5.615624 42 H 1.080711 7.015111 5.214210 8.232817 3.158100 43 H 7.691226 1.079839 9.873394 2.951835 8.542291 44 H 3.144123 8.542139 6.317042 8.513837 1.081197 45 H 9.027678 2.735458 11.396737 2.167940 9.441624 46 H 7.410833 4.055404 8.919611 2.150498 7.067286 47 H 10.752628 5.077622 13.250706 3.414145 10.782872 48 H 9.454863 5.912853 11.209519 3.415018 8.794018 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831101 6.161245 8.101670 7.543505 8.420672 33 H 5.753293 4.998477 6.856762 6.234764 7.071531 34 H 7.117681 6.554812 8.336576 7.860096 8.672285 35 H 6.286229 4.731064 7.231255 5.922684 7.081969 36 H 7.731436 6.402901 8.796277 7.649330 8.767345 37 H 6.553804 5.576875 7.656976 6.835775 7.786756 38 H 6.978456 5.314482 7.832554 6.387575 7.581278 39 H 8.873472 7.092919 9.763116 8.170502 9.456585 40 H 11.189021 10.286709 12.429255 11.620357 12.634568 41 H 11.280864 9.559666 12.219545 10.643291 11.935889 42 H 9.202231 8.557317 10.313798 9.740872 10.566264 43 H 2.922951 4.331334 4.262294 5.333470 5.311595 44 H 9.618382 8.172764 10.319868 8.981392 10.032694 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389772 3.253813 0.000000 34 H 10.033403 2.624758 1.777929 0.000000 35 H 8.326920 3.063757 4.293054 4.776094 0.000000 36 H 10.051053 2.499780 4.737125 4.549191 1.775339 37 H 9.100676 2.477726 4.869401 4.902243 1.773615 38 H 8.747888 4.050806 2.623052 3.475685 3.514875 39 H 10.607212 4.338210 4.556551 4.591280 3.577594 40 H 13.994734 4.506943 6.160115 4.655397 6.452265 41 H 13.083881 5.824742 6.625286 6.122376 5.582343 42 H 11.834115 4.954502 3.585456 2.555200 6.888085 43 H 6.648785 5.159574 4.729074 5.470677 5.943696 44 H 11.003357 7.017011 4.781301 5.205437 7.182645 45 H 4.589074 6.864607 5.938143 7.127216 6.754544 46 H 4.603498 5.596329 4.534314 6.062972 3.865547 47 H 2.682211 8.978478 7.732975 9.167275 8.253037 48 H 2.681945 8.070589 6.734642 8.387498 6.132288 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018171 4.842823 0.000000 39 H 3.205529 4.743864 2.432166 0.000000 40 H 4.946122 6.148569 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499019 4.304710 42 H 6.468379 7.230200 4.530799 5.379993 4.749027 43 H 6.824757 5.582120 6.726605 8.407001 9.393423 44 H 7.344409 8.397262 3.696004 4.728864 7.239125 45 H 8.043947 6.773288 7.495867 9.373914 11.223378 46 H 5.569460 4.955036 4.423281 6.083621 9.538654 47 H 9.783369 8.575159 8.855444 10.816980 13.327644 48 H 7.891982 7.241882 6.479692 8.146960 11.963995 41 42 43 44 45 41 H 0.000000 42 H 6.270254 0.000000 43 H 10.538443 7.691447 0.000000 44 H 5.900742 4.174122 9.359331 0.000000 45 H 11.715198 9.232230 2.257334 10.079540 0.000000 46 H 8.547432 8.027580 4.805933 7.453381 4.302943 47 H 13.267464 11.112650 4.708281 11.231230 2.452842 48 H 10.589546 10.154132 6.355298 8.962334 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690291 0.0620680 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1926775408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 811. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1648 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 811. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2410 724. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000680 -0.000003350 -0.000002410 2 9 0.000000436 -0.000002870 -0.000000890 3 9 -0.000000056 0.000000839 -0.000000211 4 8 -0.000000261 0.000001598 0.000000656 5 7 -0.000000044 -0.000001379 0.000003127 6 7 0.000000192 -0.000000101 -0.000001518 7 7 -0.000000511 0.000000191 0.000004304 8 7 -0.000000442 -0.000001419 0.000005672 9 7 -0.000000341 0.000003517 -0.000000033 10 6 -0.000000004 -0.000000023 0.000000088 11 6 0.000000306 -0.000000539 -0.000001833 12 6 -0.000000002 -0.000001527 0.000001434 13 6 -0.000000014 0.000000149 0.000000081 14 6 0.000000205 0.000001104 -0.000003143 15 6 0.000000307 -0.000001102 -0.000001795 16 6 0.000000175 -0.000001262 -0.000000346 17 6 -0.000000240 0.000001864 0.000000351 18 6 0.000000302 -0.000001076 -0.000001643 19 6 0.000000243 -0.000001047 -0.000000532 20 6 -0.000000337 0.000002083 0.000000278 21 6 -0.000000164 -0.000002312 0.000004207 22 6 0.000000592 -0.000002791 -0.000002109 23 6 -0.000000111 0.000000595 -0.000000089 24 6 0.000000114 -0.000000094 -0.000001323 25 6 -0.000000752 0.000000086 0.000005772 26 6 0.000000362 -0.000000937 -0.000001483 27 6 -0.000000089 0.000001738 -0.000000800 28 6 0.000000182 0.000000043 -0.000001397 29 6 -0.000000104 0.000002644 -0.000000299 30 6 -0.000000052 0.000001797 -0.000000667 31 6 -0.000000685 0.000002598 -0.000000095 32 1 0.000000456 -0.000001622 -0.000002323 33 1 0.000000032 -0.000001668 0.000001557 34 1 0.000000248 -0.000002903 0.000001012 35 1 0.000000024 0.000002256 -0.000002726 36 1 0.000000159 0.000001526 -0.000003222 37 1 0.000000411 0.000000726 -0.000004509 38 1 -0.000000422 0.000001620 0.000001950 39 1 -0.000000440 0.000002970 0.000000689 40 1 0.000000373 -0.000002192 -0.000000874 41 1 -0.000000484 0.000003385 0.000000578 42 1 -0.000000008 -0.000003654 0.000003909 43 1 0.000000741 -0.000003832 -0.000002317 44 1 -0.000000873 0.000001065 0.000006709 45 1 0.000000483 -0.000002357 -0.000001907 46 1 -0.000000254 0.000002372 -0.000000593 47 1 0.000000195 -0.000000724 -0.000001328 48 1 -0.000000530 0.000004015 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006709 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000038 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 21 37 Trust test= 0.00D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00234 0.00285 0.00323 0.00521 Eigenvalues --- 0.00711 0.00962 0.01399 0.01420 0.01470 Eigenvalues --- 0.01735 0.01744 0.01883 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02117 0.02130 Eigenvalues --- 0.02131 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02258 0.02402 Eigenvalues --- 0.02444 0.02551 0.02910 0.03754 0.04215 Eigenvalues --- 0.04796 0.04907 0.05299 0.05505 0.05603 Eigenvalues --- 0.05618 0.05771 0.05856 0.06315 0.07082 Eigenvalues --- 0.07949 0.08309 0.08343 0.09411 0.12686 Eigenvalues --- 0.14272 0.15065 0.15693 0.15973 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16018 Eigenvalues --- 0.16024 0.16065 0.16140 0.16347 0.17093 Eigenvalues --- 0.17868 0.18895 0.19516 0.19997 0.21982 Eigenvalues --- 0.22427 0.22756 0.23015 0.23925 0.23986 Eigenvalues --- 0.24137 0.24322 0.24837 0.24963 0.24996 Eigenvalues --- 0.25095 0.25561 0.25781 0.26074 0.26275 Eigenvalues --- 0.26986 0.27788 0.28496 0.28806 0.30399 Eigenvalues --- 0.31251 0.31750 0.33153 0.34253 0.34428 Eigenvalues --- 0.34538 0.34651 0.34692 0.34830 0.35103 Eigenvalues --- 0.35339 0.35436 0.35454 0.35536 0.35587 Eigenvalues --- 0.35638 0.35661 0.35708 0.35937 0.36108 Eigenvalues --- 0.36227 0.40653 0.41022 0.41351 0.41560 Eigenvalues --- 0.41987 0.42503 0.43842 0.44326 0.45113 Eigenvalues --- 0.45651 0.46148 0.46271 0.46887 0.47108 Eigenvalues --- 0.47166 0.48065 0.48714 0.49462 0.50504 Eigenvalues --- 0.51190 0.53122 0.53701 0.54757 0.59256 Eigenvalues --- 0.62915 0.63314 1.25456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.54008652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.46918293D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 0.00000 0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 -0.00000 0.00000 -0.00000 -0.00000 2.57287 R4 2.54978 -0.00000 0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 -0.00000 0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 -0.00000 0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 -0.00000 0.00000 -0.00000 -0.00000 2.75629 R9 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R10 2.45674 0.00000 0.00000 0.00000 0.00000 2.45674 R11 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 0.00000 0.00000 0.00000 0.00000 2.50762 R13 2.50976 0.00000 0.00000 0.00000 0.00000 2.50976 R14 2.56828 -0.00000 0.00000 -0.00000 -0.00000 2.56828 R15 2.20059 0.00000 0.00000 0.00000 0.00000 2.20059 R16 2.97107 0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R22 2.06318 -0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R24 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59823 0.00000 0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 0.00000 0.00000 0.00000 0.00000 2.62414 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65949 0.00000 0.00000 0.00000 0.00000 2.65949 R41 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62403 -0.00000 0.00000 -0.00000 -0.00000 2.62403 R46 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R47 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 -0.00000 0.00000 -0.00000 -0.00000 2.65591 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70503 -0.00000 0.00000 -0.00000 -0.00000 2.70503 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A3 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A4 1.90667 -0.00000 0.00000 -0.00000 -0.00000 1.90667 A5 2.27507 0.00000 0.00000 0.00000 0.00000 2.27507 A6 1.96256 0.00000 0.00000 0.00000 0.00000 1.96256 A7 1.79290 0.00000 0.00000 0.00000 0.00000 1.79290 A8 1.79309 -0.00000 0.00000 -0.00000 -0.00000 1.79309 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A14 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A15 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A16 1.97978 0.00000 0.00000 -0.00000 -0.00000 1.97978 A17 1.85173 -0.00000 0.00000 -0.00000 -0.00000 1.85173 A18 1.91839 -0.00000 0.00000 0.00000 0.00000 1.91839 A19 1.89475 0.00000 0.00000 0.00000 0.00000 1.89475 A20 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88913 0.00000 0.00000 0.00000 0.00000 1.88913 A23 1.87308 0.00000 0.00000 0.00000 0.00000 1.87308 A24 1.89731 0.00000 0.00000 -0.00000 -0.00000 1.89731 A25 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A26 1.90634 -0.00000 0.00000 0.00000 0.00000 1.90634 A27 2.14555 -0.00000 0.00000 -0.00000 -0.00000 2.14555 A28 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A29 2.02766 0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A33 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A34 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10638 0.00000 0.00000 0.00000 0.00000 2.10638 A38 2.19750 -0.00000 0.00000 -0.00000 -0.00000 2.19750 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A41 2.16135 0.00000 0.00000 0.00000 0.00000 2.16135 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 A44 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07738 -0.00000 0.00000 0.00000 0.00000 2.07738 A47 2.20731 0.00000 0.00000 -0.00000 -0.00000 2.20731 A48 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A49 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A50 2.12533 -0.00000 0.00000 -0.00000 -0.00000 2.12533 A51 2.06723 -0.00000 0.00000 0.00000 0.00000 2.06723 A52 2.12071 0.00000 0.00000 -0.00000 -0.00000 2.12071 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A55 2.14360 -0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21041 -0.00000 0.00000 0.00000 0.00000 2.21041 A57 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A58 2.10396 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09279 A78 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A79 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A81 2.08921 0.00000 0.00000 -0.00000 -0.00000 2.08921 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09762 -0.00000 0.00000 0.00000 0.00000 2.09762 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D2 3.11224 -0.00000 0.00000 -0.00000 -0.00000 3.11224 D3 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D4 3.13686 0.00000 0.00000 0.00000 0.00000 3.13686 D5 -2.79948 -0.00000 0.00000 0.00000 0.00000 -2.79948 D6 -0.72194 0.00000 0.00000 0.00000 0.00000 -0.72194 D7 1.40230 0.00000 0.00000 -0.00000 -0.00000 1.40230 D8 3.12286 -0.00000 0.00000 -0.00000 -0.00000 3.12286 D9 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D10 -0.98741 -0.00000 0.00000 -0.00000 -0.00000 -0.98741 D11 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0.00000 -0.00000 -0.00000 3.13973 D120 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D121 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D124 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.161613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764390 -1.779412 2.571820 2 9 0 -3.577811 -1.140215 1.742689 3 9 0 -7.049380 -1.128038 -1.421161 4 8 0 -0.882504 0.274784 -1.279503 5 7 0 -2.122612 2.064601 0.712740 6 7 0 1.551619 -1.020548 0.240181 7 7 0 -1.799620 2.771102 -0.407020 8 7 0 -3.447894 3.818547 0.735170 9 7 0 8.668372 0.996650 -1.656982 10 6 0 -1.573774 -0.217344 -0.145956 11 6 0 -0.893145 -1.575362 0.259531 12 6 0 -1.443543 0.809643 1.015002 13 6 0 -3.058532 -0.466842 -0.481551 14 6 0 -0.817715 -2.546380 -0.933245 15 6 0 0.479937 -1.401370 0.869944 16 6 0 -3.987575 -0.911362 0.464636 17 6 0 -3.547668 -0.258862 -1.777342 18 6 0 2.666128 -0.992159 1.062172 19 6 0 -5.327016 -1.141157 0.183676 20 6 0 -4.884560 -0.475336 -2.111674 21 6 0 -3.105514 2.705683 1.374055 22 6 0 2.426394 -1.373029 2.361357 23 6 0 -5.751927 -0.913081 -1.119524 24 6 0 3.961229 -0.571639 0.497034 25 6 0 -2.625646 3.807890 -0.346899 26 6 0 5.140518 -0.575956 1.265061 27 6 0 4.033302 -0.152257 -0.843791 28 6 0 6.350563 -0.174274 0.717569 29 6 0 5.238602 0.251396 -1.402780 30 6 0 6.408780 0.243723 -0.624377 31 6 0 7.654745 0.658770 -1.193878 32 1 0 -1.532595 -2.017234 1.027994 33 1 0 -0.385149 1.023944 1.175881 34 1 0 -1.874909 0.421365 1.936502 35 1 0 -0.168850 -2.144746 -1.712543 36 1 0 -1.810789 -2.717758 -1.355443 37 1 0 -0.414494 -3.508043 -0.604939 38 1 0 -1.073015 1.232100 -1.346798 39 1 0 -2.850945 0.074878 -2.536433 40 1 0 -6.007256 -1.483940 0.953520 41 1 0 -5.250423 -0.310823 -3.118523 42 1 0 -3.527375 2.336495 2.297998 43 1 0 3.115918 -1.435705 3.190020 44 1 0 -2.627065 4.576918 -1.106887 45 1 0 5.119641 -0.898261 2.300188 46 1 0 3.128917 -0.146592 -1.439776 47 1 0 7.251684 -0.183159 1.320670 48 1 0 5.280160 0.573208 -2.437602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466626 0.000000 3 F 8.799044 4.697008 0.000000 4 O 4.665262 4.289586 6.326004 0.000000 5 N 5.154357 3.667321 6.246560 2.951329 0.000000 6 N 2.575295 5.346298 8.760639 3.148377 4.820936 7 N 6.012887 4.804333 6.617533 2.798916 1.362839 8 N 7.242498 5.061748 6.487616 4.816471 2.198455 9 N 9.384147 12.887706 15.862460 9.585553 11.099615 10 C 3.910674 2.904279 5.695417 1.415971 2.499170 11 C 2.852322 3.097829 6.397191 2.406612 3.868632 12 C 3.741906 2.981036 6.412090 2.421899 1.458566 13 C 5.065634 2.381245 4.152940 2.433482 2.951352 14 C 3.921324 4.093416 6.409633 2.843072 5.066869 15 C 1.766412 4.158751 7.874928 3.047271 4.337157 16 C 5.270190 1.361507 3.602475 3.753722 3.520794 17 C 6.310398 3.628817 3.625509 2.763281 3.691852 18 C 2.552530 6.282659 10.028783 4.436369 5.691916 19 C 6.573875 2.343126 2.354190 4.888708 4.563441 20 C 7.452944 4.123806 2.364165 4.155916 4.696482 21 C 6.043747 3.892285 6.169662 4.229943 1.347004 22 C 1.723862 6.040483 10.205771 5.188445 5.935377 23 C 7.539161 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662380 11.190289 5.228219 6.633959 25 C 7.157458 5.454974 6.714674 4.048596 2.101175 26 C 4.722968 8.749617 12.494567 6.593585 7.747946 27 C 4.999981 8.099073 11.140527 4.953520 6.725513 28 C 6.100823 10.027788 13.603025 7.517128 8.763976 29 C 6.319826 9.463599 12.365180 6.122392 7.870871 30 C 6.794695 10.356171 13.551334 7.320722 8.825425 31 C 8.222056 11.748622 14.814035 8.546310 10.060232 32 H 2.777787 2.337276 6.101143 3.316702 4.136288 33 H 3.335999 3.898455 7.469111 2.614864 2.077558 34 H 3.494703 2.318614 6.360007 3.368834 2.063777 35 H 4.400020 4.956686 6.961343 2.559483 5.236199 36 H 4.789095 3.899927 5.474884 3.134133 5.219728 37 H 3.803910 4.596144 7.095939 3.870898 5.975643 38 H 5.272649 4.631071 6.425941 0.978405 2.456910 39 H 6.527119 4.507291 4.507515 2.344055 3.878993 40 H 6.968601 2.577429 2.617593 5.860255 5.266932 41 H 8.409205 5.207390 2.604827 4.775317 5.486749 42 H 5.952724 3.521140 6.183821 4.903520 2.135493 43 H 2.455604 6.854786 11.166509 6.236168 6.769879 44 H 8.089362 6.458298 7.225106 4.645605 3.142809 45 H 4.451789 8.718660 12.727384 7.086323 7.984283 46 H 4.934571 7.489699 10.225523 4.036675 6.091080 47 H 6.796939 10.879891 14.592151 8.551937 9.659163 48 H 7.142921 9.943557 12.487792 6.277634 8.182295 6 7 8 9 10 6 N 0.000000 7 N 5.101596 0.000000 8 N 6.975456 2.262421 0.000000 9 N 7.636524 10.690648 12.668442 0.000000 10 C 3.249972 3.008317 4.536202 10.423941 0.000000 11 C 2.507002 4.489736 5.987256 10.085181 1.572224 12 C 3.594571 2.448726 3.626187 10.460655 1.555469 13 C 4.699040 3.474866 4.471753 11.876184 1.542524 14 C 3.052677 5.432924 7.086166 10.151980 2.572131 15 C 1.300049 4.923062 6.534031 8.898670 2.579089 16 C 5.544814 4.371209 4.768279 12.973618 2.584747 17 C 5.536542 3.756878 4.790401 12.280979 2.561133 18 C 1.385137 6.021923 7.786597 6.883030 4.476235 19 C 6.879924 5.300680 5.332346 14.276874 3.879293 20 C 6.874073 4.791874 5.348454 13.640215 3.859004 21 C 6.071190 2.209495 1.328106 12.277311 3.633283 22 C 2.321392 6.534289 8.006511 7.792607 4.860408 23 C 7.429814 5.449917 5.580033 14.556132 4.346131 24 C 2.464491 6.721504 8.615425 5.408929 5.583477 25 C 6.411553 1.326975 1.359074 11.712140 4.165251 26 C 3.758755 7.884426 9.661950 4.843261 6.870320 27 C 2.843884 6.539096 8.615608 4.844083 5.650709 28 C 4.896319 8.738731 10.580770 3.518777 7.971364 29 C 4.232140 7.541686 9.630713 3.518998 6.943183 30 C 5.092922 8.591432 10.572689 2.595945 8.010158 31 C 6.490361 9.719368 11.703590 1.164503 9.329056 32 H 3.335627 5.005869 6.149021 10.970521 2.149293 33 H 2.967583 2.749339 4.169466 9.486416 2.168150 34 H 4.086283 3.319492 3.931708 11.153693 2.198923 35 H 2.834955 5.341288 7.232171 9.379123 2.853574 36 H 4.090516 5.570207 7.055073 11.122076 2.787670 37 H 3.281381 6.433149 8.042160 10.193013 3.518991 38 H 3.805474 1.944136 4.082200 9.749168 1.947735 39 H 5.319033 3.592952 5.007474 11.589554 2.725975 40 H 7.606588 6.136828 5.891891 15.110993 4.740135 41 H 7.619211 5.362700 5.928892 14.056261 4.728916 42 H 6.426548 3.239003 2.155278 12.890822 4.038757 43 H 3.364660 7.402597 8.758829 7.761413 5.882716 44 H 7.113903 2.106051 2.154544 11.862033 5.001775 45 H 4.121816 8.286698 9.904556 5.642994 7.158846 46 H 2.464534 5.819794 7.981678 5.660366 4.877938 47 H 5.861691 9.676708 11.438420 3.502195 8.946556 48 H 4.859280 7.686175 9.837563 3.502663 7.270009 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090270 0.000000 15 C 1.512690 2.934178 3.901365 2.499288 0.000000 16 C 3.171508 3.120394 1.398566 3.830844 4.512543 17 C 3.595625 3.655986 1.400566 3.660312 4.953287 18 C 3.694967 4.487550 5.952375 4.305166 2.232450 19 C 4.455727 4.424713 2.458301 4.853448 5.853151 20 C 4.771170 4.823678 2.447805 4.713507 6.206884 21 C 4.946118 2.546769 3.675649 6.175907 5.475169 22 C 3.934203 4.642536 6.244015 4.770262 2.452308 23 C 5.093935 5.107461 2.803661 5.200848 6.559919 24 C 4.962743 5.602481 7.088418 5.365036 3.598182 25 C 5.687593 3.498803 4.298704 6.632432 6.185608 26 C 6.197983 6.732925 8.383734 6.649486 4.749573 27 C 5.245229 5.863122 7.108044 5.410378 4.138064 28 C 7.392168 7.861593 9.489708 7.728925 5.999436 29 C 6.610495 7.127999 8.378960 6.687824 5.526464 30 C 7.576837 8.041567 9.495014 7.752567 6.331706 31 C 8.953780 9.363801 10.795774 9.062202 7.744767 32 H 1.093016 2.828309 2.647815 2.153488 2.110581 33 H 2.802525 1.091790 3.480876 4.169261 2.593091 34 H 2.786218 1.089036 2.834935 4.261528 3.163102 35 H 2.176667 4.218146 3.561035 1.090707 2.764556 36 H 2.180660 4.265728 2.717935 1.092620 3.454366 37 H 2.170639 4.724994 4.031758 1.093238 2.722748 38 H 3.239520 2.427728 2.752696 3.809608 3.776344 39 H 3.791264 3.890160 2.135203 3.684457 4.987734 40 H 5.161794 5.108012 3.433495 5.623166 6.488257 41 H 5.656517 5.730080 3.432543 5.424210 7.066413 42 H 5.137815 2.884391 3.975475 6.451795 5.662996 43 H 4.967882 5.528198 7.248653 5.805892 3.511741 44 H 6.536369 4.482800 5.100659 7.351549 7.021485 45 H 6.385635 6.902465 8.649087 6.958706 4.881144 46 H 4.594128 5.277094 6.269393 4.646661 3.731805 47 H 8.330815 8.757058 10.470389 8.705179 6.895198 48 H 7.071109 7.562048 8.627957 7.012774 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680968 6.871086 0.000000 19 C 1.387749 2.791077 8.042655 0.000000 20 C 2.762621 1.394962 8.206905 2.430580 0.000000 21 C 3.832504 4.349176 6.861716 4.598940 5.043233 22 C 6.704453 7.352525 1.374925 8.056763 8.617651 23 C 2.371182 2.391545 8.696534 1.389568 1.388636 24 C 7.956126 7.852016 1.474281 9.310963 9.222940 25 C 4.978431 4.408488 7.282088 5.663213 5.153945 26 C 9.169257 9.210937 2.517340 10.538412 10.578973 27 C 8.162272 7.638979 2.491444 9.468324 9.013333 28 C 10.367467 10.208169 3.789822 11.729695 11.589790 29 C 9.484808 8.809041 3.773598 10.774429 10.173941 30 C 10.516861 10.035576 4.287108 11.844819 11.413528 31 C 11.864215 11.255068 5.718534 13.178145 12.623895 32 H 2.750864 3.875862 4.322178 3.984722 4.844650 33 H 4.150753 4.513164 3.658946 5.485816 5.770663 34 H 2.899294 4.129585 4.835651 4.175035 5.123456 35 H 4.565523 3.870035 4.130932 5.586547 5.018382 36 H 3.363651 3.039887 5.372647 4.149506 3.879228 37 H 4.544629 4.663527 4.312675 5.509712 5.607946 38 H 4.046032 2.921000 4.973093 5.105998 4.245968 39 H 3.357232 1.083063 6.672826 3.874101 2.149127 40 H 2.155451 3.874015 8.687994 1.082999 3.416599 41 H 3.846357 2.168142 8.978541 3.405853 1.083820 42 H 3.757868 4.831634 7.139095 4.450071 5.403106 43 H 7.626419 8.394226 2.219636 8.967050 9.645616 44 H 5.868721 4.968077 7.983565 6.453810 5.624157 45 H 9.290361 9.599861 2.749769 10.661672 10.942003 46 H 7.406492 6.686057 2.681212 8.667616 8.048313 47 H 11.295310 11.235187 4.663543 12.666263 12.615656 48 H 9.824350 8.891504 4.640254 11.059943 10.223855 21 22 23 24 25 21 C 0.000000 22 C 6.943534 0.000000 23 C 5.130000 8.900170 0.000000 24 C 7.838932 2.544336 9.852678 0.000000 25 C 2.099242 7.726557 5.714732 7.954836 0.000000 26 C 8.875702 3.033754 11.155504 1.407340 9.062551 27 C 8.003084 3.787533 9.818635 1.406729 7.763456 28 C 9.906690 4.420198 12.263401 2.432170 9.877400 29 C 9.130094 4.971519 11.055676 2.432768 8.695397 30 C 10.028796 5.233344 12.225635 2.812984 9.716024 31 C 11.250214 6.641051 13.498708 4.244426 10.785210 32 H 4.989968 4.226873 4.861456 5.705591 6.084173 33 H 3.204357 3.880155 6.150062 4.679499 3.884462 34 H 2.654966 4.679910 5.113835 6.092506 4.152840 35 H 6.455830 4.891575 5.747993 4.941098 6.582910 36 H 6.208074 5.794534 4.341092 6.430684 6.653212 37 H 7.054672 4.629022 5.957081 5.383658 7.647134 38 H 3.702100 5.725642 5.152250 5.656572 3.169409 39 H 4.719943 7.344051 3.376299 7.485027 4.333612 40 H 5.113697 8.551068 2.165314 10.020548 6.413256 41 H 5.820929 9.491622 2.147142 9.899234 5.615617 42 H 1.080711 7.015123 5.214196 8.232855 3.158100 43 H 7.691231 1.079839 9.873398 2.951836 8.542285 44 H 3.144123 8.542133 6.317042 8.513860 1.081197 45 H 9.027696 2.735457 11.396739 2.167940 9.441631 46 H 7.410887 4.055404 8.919612 2.150498 7.067341 47 H 10.752665 5.077622 13.250707 3.414145 10.782899 48 H 9.454930 5.912853 11.209520 3.415018 8.794087 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794907 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727233 3.727624 2.459367 2.459134 1.431442 32 H 6.831100 6.161244 8.101669 7.543504 8.420670 33 H 5.753315 4.998523 6.856791 6.234813 7.071572 34 H 7.117704 6.554848 8.336604 7.860136 8.672321 35 H 6.286225 4.731049 7.231248 5.922667 7.081956 36 H 7.731432 6.402889 8.796269 7.649316 8.767334 37 H 6.553793 5.576849 7.656960 6.835747 7.786732 38 H 6.978458 5.314503 7.832561 6.387600 7.581295 39 H 8.873468 7.092918 9.763111 8.170502 9.456583 40 H 11.189029 10.286716 12.429264 11.620365 12.634577 41 H 11.280859 9.559661 12.219539 10.643285 11.935883 42 H 9.202266 8.557369 10.313844 9.740932 10.566321 43 H 2.922951 4.331335 4.262294 5.333471 5.311595 44 H 9.618399 8.172809 10.319896 8.981448 10.032740 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878637 1.084357 3.414457 2.162388 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823693 0.000000 33 H 8.389815 3.253808 0.000000 34 H 10.033442 2.624753 1.777929 0.000000 35 H 8.326906 3.063757 4.293061 4.776096 0.000000 36 H 10.051039 2.499779 4.737127 4.549187 1.775339 37 H 9.100649 2.477727 4.869403 4.902242 1.773615 38 H 8.747908 4.050805 2.623051 3.475685 3.514879 39 H 10.607210 4.338216 4.556550 4.591279 3.577591 40 H 13.994743 4.506944 6.160115 4.655398 6.452251 41 H 13.083874 5.824748 6.625285 6.122375 5.582333 42 H 11.834178 4.954494 3.585460 2.555200 6.888080 43 H 6.648785 5.159574 4.729069 5.470683 5.943700 44 H 11.003412 7.017009 4.781301 5.205437 7.182646 45 H 4.589074 6.864607 5.938152 7.127230 6.754545 46 H 4.603498 5.596328 4.534366 6.063012 3.865526 47 H 2.682211 8.978477 7.732999 9.167301 8.253032 48 H 2.681944 8.070588 6.734697 8.387542 6.132267 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018179 4.842826 0.000000 39 H 3.205538 4.743868 2.432165 0.000000 40 H 4.946104 6.148559 6.084001 4.957014 0.000000 41 H 4.553336 6.318744 4.792740 2.499018 4.304710 42 H 6.468366 7.230193 4.530796 5.379981 4.749017 43 H 6.824759 5.582124 6.726594 8.406996 9.393432 44 H 7.344411 8.397262 3.696002 4.728857 7.239128 45 H 8.043946 6.773284 7.495861 9.373907 11.223385 46 H 5.569444 4.955005 4.423310 6.083622 9.538660 47 H 9.783363 8.575145 8.855448 10.816975 13.327653 48 H 7.891964 7.241848 6.479725 8.146961 11.964002 41 42 43 44 45 41 H 0.000000 42 H 6.270239 0.000000 43 H 10.538441 7.691459 0.000000 44 H 5.900738 4.174122 9.359321 0.000000 45 H 11.715193 9.232255 2.257333 10.079543 0.000000 46 H 8.547427 8.027634 4.805933 7.453435 4.302943 47 H 13.267457 11.112693 4.708280 11.231253 2.452842 48 H 10.589540 10.154199 6.355298 8.962405 4.963632 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690294 0.0620677 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1922112432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3705 2956. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3159 594. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 -0.000003381 -0.000002386 2 9 0.000000450 -0.000002917 -0.000000665 3 9 -0.000000141 0.000000824 -0.000000200 4 8 -0.000000290 0.000001473 0.000000595 5 7 -0.000000535 -0.000001077 0.000003422 6 7 0.000000147 -0.000000186 -0.000001474 7 7 -0.000000374 0.000000364 0.000003791 8 7 -0.000000453 -0.000001742 0.000006068 9 7 -0.000000522 0.000003475 0.000000059 10 6 0.000000042 -0.000000127 0.000000118 11 6 0.000000165 -0.000000387 -0.000001831 12 6 0.000000123 -0.000001701 0.000001497 13 6 -0.000000083 0.000000240 -0.000000243 14 6 0.000000230 0.000001081 -0.000003209 15 6 0.000000433 -0.000001092 -0.000001862 16 6 0.000000265 -0.000001215 -0.000000490 17 6 -0.000000356 0.000001780 0.000000415 18 6 0.000000289 -0.000000991 -0.000001664 19 6 0.000000100 -0.000001083 -0.000000447 20 6 -0.000000208 0.000002080 0.000000395 21 6 -0.000000242 -0.000002348 0.000004475 22 6 0.000000582 -0.000002873 -0.000002092 23 6 0.000000064 0.000000719 -0.000000330 24 6 0.000000261 -0.000000106 -0.000001244 25 6 -0.000000488 0.000000025 0.000005563 26 6 0.000000237 -0.000000968 -0.000001499 27 6 -0.000000212 0.000001710 -0.000000803 28 6 0.000000016 -0.000000176 -0.000000820 29 6 -0.000000507 0.000002633 -0.000000536 30 6 -0.000000185 0.000001784 -0.000000630 31 6 0.000000069 0.000002845 -0.000000461 32 1 0.000000480 -0.000001632 -0.000002335 33 1 0.000000030 -0.000001604 0.000001594 34 1 0.000000242 -0.000002887 0.000000987 35 1 0.000000017 0.000002256 -0.000002705 36 1 0.000000187 0.000001537 -0.000003191 37 1 0.000000399 0.000000752 -0.000004503 38 1 -0.000000409 0.000001650 0.000001975 39 1 -0.000000455 0.000002930 0.000000761 40 1 0.000000346 -0.000002200 -0.000000824 41 1 -0.000000498 0.000003374 0.000000614 42 1 0.000000088 -0.000003554 0.000003700 43 1 0.000000741 -0.000003818 -0.000002329 44 1 -0.000000876 0.000001082 0.000006675 45 1 0.000000538 -0.000002309 -0.000001991 46 1 -0.000000189 0.000002388 -0.000000574 47 1 0.000000292 -0.000000698 -0.000001319 48 1 -0.000000494 0.000004069 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006675 RMS 0.000001830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000061 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 21 38 DE= 1.82D-12 DEPred=-4.16D-12 R=-4.37D-01 Trust test=-4.37D-01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00238 0.00304 0.00330 0.00527 Eigenvalues --- 0.00711 0.00962 0.01402 0.01415 0.01470 Eigenvalues --- 0.01733 0.01747 0.01881 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02118 0.02130 Eigenvalues --- 0.02131 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02259 0.02404 Eigenvalues --- 0.02445 0.02563 0.02913 0.03755 0.04194 Eigenvalues --- 0.04782 0.04903 0.05304 0.05505 0.05585 Eigenvalues --- 0.05618 0.05776 0.05869 0.06324 0.07090 Eigenvalues --- 0.07944 0.08309 0.08345 0.09409 0.12691 Eigenvalues --- 0.14179 0.15066 0.15671 0.15976 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16019 Eigenvalues --- 0.16024 0.16061 0.16140 0.16352 0.17094 Eigenvalues --- 0.17855 0.18894 0.19504 0.20002 0.21977 Eigenvalues --- 0.22428 0.22740 0.23013 0.23932 0.24007 Eigenvalues --- 0.24154 0.24322 0.24828 0.24944 0.24996 Eigenvalues --- 0.25095 0.25556 0.25773 0.26081 0.26290 Eigenvalues --- 0.27041 0.27834 0.28508 0.28794 0.30415 Eigenvalues --- 0.31312 0.31737 0.33234 0.34255 0.34429 Eigenvalues --- 0.34539 0.34656 0.34694 0.34832 0.35101 Eigenvalues --- 0.35339 0.35436 0.35459 0.35537 0.35590 Eigenvalues --- 0.35637 0.35659 0.35741 0.35918 0.36104 Eigenvalues --- 0.36265 0.40704 0.41068 0.41314 0.41489 Eigenvalues --- 0.42002 0.42556 0.43844 0.44245 0.45154 Eigenvalues --- 0.45689 0.46151 0.46271 0.46890 0.47103 Eigenvalues --- 0.47167 0.48076 0.48734 0.49440 0.50598 Eigenvalues --- 0.51213 0.53190 0.53696 0.54749 0.59311 Eigenvalues --- 0.62939 0.63323 1.25456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.38877951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.52619942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 0.00000 0.00000 3.33803 R2 3.25763 -0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57287 0.00000 0.00000 0.00000 0.00000 2.57288 R4 2.54978 0.00000 0.00000 0.00000 0.00000 2.54978 R5 2.67580 -0.00000 0.00000 0.00000 0.00000 2.67580 R6 1.84892 0.00000 0.00000 0.00000 0.00000 1.84892 R7 2.57539 0.00000 0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 0.00000 0.00000 0.00000 2.75629 R9 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 -0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 -0.00000 0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 0.00000 0.00000 0.00000 0.00000 2.56828 R15 2.20059 -0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 -0.00000 0.00000 -0.00000 -0.00000 2.97107 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85857 0.00000 0.00000 0.00000 0.00000 2.85857 R21 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59823 0.00000 0.00000 0.00000 0.00000 2.59823 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 -0.00000 0.00000 -0.00000 -0.00000 2.62414 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65949 -0.00000 0.00000 -0.00000 -0.00000 2.65949 R41 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.62403 0.00000 0.00000 0.00000 0.00000 2.62403 R46 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70503 0.00000 0.00000 0.00000 0.00000 2.70503 A1 1.55797 0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.87556 -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 0.000246 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.945524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764387 -1.779450 2.571813 2 9 0 -3.577805 -1.140190 1.742703 3 9 0 -7.049394 -1.128021 -1.421125 4 8 0 -0.882507 0.274752 -1.279525 5 7 0 -2.122586 2.064599 0.712711 6 7 0 1.551612 -1.020559 0.240182 7 7 0 -1.799600 2.771085 -0.407061 8 7 0 -3.447845 3.818563 0.735142 9 7 0 8.668350 0.996724 -1.656951 10 6 0 -1.573772 -0.217358 -0.145967 11 6 0 -0.893151 -1.575377 0.259529 12 6 0 -1.443525 0.809639 1.014980 13 6 0 -3.058535 -0.466849 -0.481549 14 6 0 -0.817725 -2.546403 -0.933242 15 6 0 0.479932 -1.401390 0.869942 16 6 0 -3.987575 -0.911349 0.464649 17 6 0 -3.547677 -0.258882 -1.777340 18 6 0 2.666122 -0.992176 1.062172 19 6 0 -5.327020 -1.141135 0.183701 20 6 0 -4.884573 -0.475347 -2.111661 21 6 0 -3.105469 2.705701 1.374034 22 6 0 2.426390 -1.373061 2.361354 23 6 0 -5.751938 -0.913072 -1.119499 24 6 0 3.961221 -0.571640 0.497040 25 6 0 -2.625611 3.807885 -0.346939 26 6 0 5.140518 -0.576003 1.265054 27 6 0 4.033282 -0.152197 -0.843766 28 6 0 6.350559 -0.174302 0.717568 29 6 0 5.238578 0.251476 -1.402749 30 6 0 6.408764 0.243760 -0.624358 31 6 0 7.654726 0.658828 -1.193853 32 1 0 -1.532604 -2.017242 1.027994 33 1 0 -0.385127 1.023933 1.175849 34 1 0 -1.874887 0.421373 1.936487 35 1 0 -0.168856 -2.144778 -1.712541 36 1 0 -1.810800 -2.717776 -1.355440 37 1 0 -0.414512 -3.508067 -0.604929 38 1 0 -1.073011 1.232069 -1.346828 39 1 0 -2.850955 0.074842 -2.536439 40 1 0 -6.007259 -1.483903 0.953554 41 1 0 -5.250441 -0.310845 -3.118509 42 1 0 -3.527323 2.336529 2.297986 43 1 0 3.115915 -1.435741 3.190016 44 1 0 -2.627031 4.576904 -1.106935 45 1 0 5.119650 -0.898359 2.300165 46 1 0 3.128890 -0.146497 -1.439742 47 1 0 7.251687 -0.183221 1.320659 48 1 0 5.280127 0.573339 -2.437556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466622 0.000000 3 F 8.799039 4.697008 0.000000 4 O 4.665277 4.289587 6.326004 0.000000 5 N 5.154376 3.667318 6.246560 2.951331 0.000000 6 N 2.575295 5.346289 8.760639 3.148377 4.820915 7 N 6.012910 4.804329 6.617529 2.798916 1.362839 8 N 7.242514 5.061749 6.487630 4.816476 2.198455 9 N 9.384147 12.887683 15.862460 9.585539 11.099548 10 C 3.910684 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097832 6.397192 2.406611 3.868632 12 C 3.741923 2.981035 6.412090 2.421899 1.458567 13 C 5.065637 2.381245 4.152940 2.433482 2.951353 14 C 3.921315 4.093428 6.409644 2.843066 5.066869 15 C 1.766412 4.158746 7.874927 3.047277 4.337154 16 C 5.270188 1.361507 3.602475 3.753722 3.520793 17 C 6.310401 3.628817 3.625509 2.763280 3.691856 18 C 2.552530 6.282647 10.028782 4.436374 5.691899 19 C 6.573870 2.343126 2.354190 4.888708 4.563440 20 C 7.452943 4.123806 2.364165 4.155915 4.696485 21 C 6.043761 3.892287 6.169674 4.229947 1.347004 22 C 1.723862 6.040474 10.205767 5.188457 5.935379 23 C 7.539157 3.601477 1.349287 5.014767 5.039416 24 C 3.997903 7.662365 11.190288 5.228217 6.633926 25 C 7.157479 5.454972 6.714677 4.048599 2.101174 26 C 4.722968 8.749607 12.494568 6.593595 7.747938 27 C 4.999981 8.099049 11.140524 4.953498 6.725438 28 C 6.100823 10.027774 13.603026 7.517132 8.763954 29 C 6.319825 9.463573 12.365177 6.122369 7.870789 30 C 6.794695 10.356151 13.551333 7.320712 8.825369 31 C 8.222057 11.748600 14.814035 8.546298 10.060170 32 H 2.777785 2.337280 6.101137 3.316701 4.136292 33 H 3.336024 3.898454 7.469112 2.614865 2.077558 34 H 3.494715 2.318612 6.360007 3.368835 2.063777 35 H 4.400011 4.956696 6.961359 2.559477 5.236197 36 H 4.789088 3.899945 5.474898 3.134121 5.219729 37 H 3.803894 4.596155 7.095947 3.870894 5.975643 38 H 5.272668 4.631070 6.425940 0.978405 2.456911 39 H 6.527123 4.507291 4.507516 2.344053 3.878998 40 H 6.968594 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486753 42 H 5.952733 3.521145 6.183840 4.903525 2.135492 43 H 2.455604 6.854776 11.166504 6.236181 6.769883 44 H 8.089385 6.458295 7.225107 4.645607 3.142809 45 H 4.451789 8.718657 12.727387 7.086343 7.984305 46 H 4.934570 7.489669 10.225518 4.036636 6.090977 47 H 6.796940 10.879881 14.592154 8.551947 9.659156 48 H 7.142920 9.943526 12.487788 6.277599 8.182188 6 7 8 9 10 6 N 0.000000 7 N 5.101579 0.000000 8 N 6.975433 2.262421 0.000000 9 N 7.636524 10.690582 12.668349 0.000000 10 C 3.249964 3.008316 4.536206 10.423921 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572223 12 C 3.594549 2.448726 3.626187 10.460604 1.555469 13 C 4.699037 3.474864 4.471762 11.876171 1.542525 14 C 3.052685 5.432920 7.086171 10.152001 2.572131 15 C 1.300049 4.923063 6.534028 8.898670 2.579089 16 C 5.544809 4.371205 4.768285 12.973603 2.584747 17 C 5.536542 3.756878 4.790416 12.280975 2.561133 18 C 1.385137 6.021914 7.786574 6.883030 4.476230 19 C 6.879921 5.300675 5.332354 14.276863 3.879293 20 C 6.874074 4.791872 5.348471 13.640215 3.859004 21 C 6.071165 2.209496 1.328106 12.277227 3.633288 22 C 2.321393 6.534299 8.006508 7.792607 4.860412 23 C 7.429814 5.449913 5.580046 14.556128 4.346131 24 C 2.464491 6.721478 8.615383 5.408929 5.583468 25 C 6.411534 1.326975 1.359074 11.712058 4.165254 26 C 3.758755 7.884428 9.661935 4.843262 6.870320 27 C 2.843885 6.539021 8.615517 4.844084 5.650683 28 C 4.896319 8.738717 10.580737 3.518778 7.971359 29 C 4.232140 7.541603 9.630609 3.518998 6.943156 30 C 5.092922 8.591381 10.572615 2.595946 8.010141 31 C 6.490362 9.719308 11.703505 1.164503 9.329038 32 H 3.335628 5.005871 6.149027 10.970523 2.149293 33 H 2.967555 2.749341 4.169462 9.486356 2.168151 34 H 4.086259 3.319493 3.931708 11.153640 2.198922 35 H 2.834961 5.341283 7.232175 9.379143 2.853574 36 H 4.090522 5.570201 7.055082 11.122095 2.787668 37 H 3.281395 6.433146 8.042165 10.193051 3.518990 38 H 3.805467 1.944135 4.082204 9.749137 1.947734 39 H 5.319035 3.592954 5.007491 11.589554 2.725974 40 H 7.606584 6.136822 5.891897 15.110981 4.740136 41 H 7.619215 5.362700 5.928912 14.056267 4.728916 42 H 6.426521 3.239004 2.155278 12.890734 4.038763 43 H 3.364660 7.402609 8.758827 7.761412 5.882720 44 H 7.113887 2.106051 2.154545 11.861950 5.001777 45 H 4.121814 8.286731 9.904576 5.642994 7.158856 46 H 2.464535 5.819684 7.981558 5.660366 4.877900 47 H 5.861690 9.676711 11.438404 3.502195 8.946557 48 H 4.859281 7.686061 9.837428 3.502664 7.269974 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545050 0.000000 14 C 1.539897 3.930675 3.090275 0.000000 15 C 1.512690 2.934173 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830855 4.512541 17 C 3.595623 3.655987 1.400565 3.660313 4.953288 18 C 3.694967 4.487533 5.952372 4.305170 2.232450 19 C 4.455728 4.424712 2.458301 4.853460 5.853149 20 C 4.771169 4.823679 2.447805 4.713511 6.206885 21 C 4.946121 2.546769 3.675658 6.175912 5.475164 22 C 3.934203 4.642537 6.244015 4.770260 2.452308 23 C 5.093935 5.107461 2.803661 5.200857 6.559919 24 C 4.962743 5.602452 7.088412 5.365046 3.598181 25 C 5.687594 3.498804 4.298707 6.632433 6.185608 26 C 6.197982 6.732916 8.383734 6.649484 4.749573 27 C 5.245230 5.863060 7.108028 5.410406 4.138064 28 C 7.392167 7.861573 9.489705 7.728928 5.999435 29 C 6.610496 7.127935 8.378943 6.687853 5.526464 30 C 7.576838 8.041523 9.495004 7.752584 6.331706 31 C 8.953781 9.363752 10.795762 9.062221 7.744767 32 H 1.093016 2.828314 2.647812 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169257 2.593088 34 H 2.786217 1.089036 2.834935 4.261528 3.163093 35 H 2.176667 4.218142 3.561043 1.090707 2.764555 36 H 2.180660 4.265728 2.717940 1.092620 3.454366 37 H 2.170639 4.724993 4.031760 1.093238 2.722748 38 H 3.239519 2.427728 2.752696 3.809603 3.776348 39 H 3.791261 3.890162 2.135203 3.684452 4.987735 40 H 5.161796 5.108011 3.433496 5.623181 6.488254 41 H 5.656515 5.730081 3.432543 5.424213 7.066414 42 H 5.137818 2.884391 3.975488 6.451804 5.662989 43 H 4.967882 5.528200 7.248653 5.805889 3.511741 44 H 6.536370 4.482800 5.100661 7.351548 7.021486 45 H 6.385634 6.902479 8.649095 6.958692 4.881143 46 H 4.594130 5.277010 6.269369 4.646705 3.731806 47 H 8.330815 8.757050 10.470390 8.705177 6.895197 48 H 7.071111 7.561967 8.627933 7.012814 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680961 6.871088 0.000000 19 C 1.387749 2.791077 8.042650 0.000000 20 C 2.762621 1.394961 8.206906 2.430580 0.000000 21 C 3.832511 4.349190 6.861692 4.598949 5.043248 22 C 6.704448 7.352528 1.374925 8.056757 8.617652 23 C 2.371182 2.391544 8.696532 1.389568 1.388636 24 C 7.956117 7.852017 1.474281 9.310957 9.222941 25 C 4.978432 4.408496 7.282074 5.663213 5.153952 26 C 9.169252 9.210942 2.517339 10.538408 10.578978 27 C 8.162255 7.638971 2.491444 9.468312 9.013329 28 C 10.367460 10.208173 3.789822 11.729690 11.589795 29 C 9.484790 8.809033 3.773598 10.774416 10.173938 30 C 10.516847 10.035573 4.287108 11.844810 11.413528 31 C 11.864201 11.255065 5.718535 13.178136 12.623896 32 H 2.750862 3.875855 4.322178 3.984719 4.844643 33 H 4.150753 4.513165 3.658926 5.485816 5.770665 34 H 2.899293 4.129586 4.835629 4.175034 5.123457 35 H 4.565536 3.870043 4.130935 5.586563 5.018394 36 H 3.363666 3.039885 5.372650 4.149524 3.879231 37 H 4.544637 4.663526 4.312684 5.509722 5.607947 38 H 4.046032 2.921001 4.973093 5.105998 4.245968 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874016 8.687987 1.082999 3.416599 41 H 3.846357 2.168142 8.978545 3.405853 1.083820 42 H 3.757880 4.831651 7.139066 4.450085 5.403125 43 H 7.626413 8.394229 2.219636 8.967043 9.645617 44 H 5.868720 4.968084 7.983555 6.453809 5.624163 45 H 9.290362 9.599872 2.749769 10.661673 10.942011 46 H 7.406469 6.686042 2.681212 8.667600 8.048305 47 H 11.295306 11.235194 4.663543 12.666260 12.615663 48 H 9.824327 8.891491 4.640254 11.059927 10.223848 21 22 23 24 25 21 C 0.000000 22 C 6.943528 0.000000 23 C 5.130012 8.900167 0.000000 24 C 7.838890 2.544336 9.852676 0.000000 25 C 2.099243 7.726562 5.714735 7.954803 0.000000 26 C 8.875684 3.033754 11.155505 1.407340 9.062547 27 C 8.002998 3.787533 9.818629 1.406729 7.763371 28 C 9.906656 4.420198 12.263402 2.432169 9.877379 29 C 9.129999 4.971518 11.055670 2.432768 8.695300 30 C 10.028727 5.233344 12.225632 2.812984 9.715960 31 C 11.250135 6.641051 13.498705 4.244426 10.785136 32 H 4.989974 4.226872 4.861450 5.705592 6.084176 33 H 3.204354 3.880159 6.150062 4.679464 3.884461 34 H 2.654966 4.679903 5.113835 6.092474 4.152840 35 H 6.455834 4.891571 5.748008 4.941107 6.582910 36 H 6.208084 5.794532 4.341105 6.430692 6.653212 37 H 7.054677 4.629018 5.957088 5.383677 7.647135 38 H 3.702103 5.725654 5.152249 5.656562 3.169412 39 H 4.719957 7.344057 3.376299 7.485030 4.333624 40 H 5.113704 8.551060 2.165314 10.020539 6.413254 41 H 5.820945 9.491625 2.147142 9.899239 5.615627 42 H 1.080711 7.015110 5.214214 8.232808 3.158100 43 H 7.691226 1.079839 9.873394 2.951835 8.542293 44 H 3.144123 8.542142 6.317043 8.513831 1.081197 45 H 9.027711 2.735458 11.396742 2.167940 9.441661 46 H 7.410777 4.055403 8.919602 2.150498 7.067223 47 H 10.752647 5.077623 13.250710 3.414145 10.782895 48 H 9.454809 5.912852 11.209511 3.415018 8.793956 26 27 28 29 30 26 C 0.000000 27 C 2.419237 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831099 6.161247 8.101669 7.543507 8.420672 33 H 5.753304 4.998446 6.856767 6.234735 7.071519 34 H 7.117689 6.554788 8.336579 7.860073 8.672275 35 H 6.286221 4.731079 7.231250 5.922697 7.081972 36 H 7.731429 6.402913 8.796272 7.649342 8.767349 37 H 6.553792 5.576897 7.656969 6.835796 7.786763 38 H 6.978466 5.314460 7.832560 6.387554 7.581271 39 H 8.873477 7.092912 9.763119 8.170496 9.456584 40 H 11.189023 10.286703 12.429256 11.620351 12.634565 41 H 11.280867 9.559662 12.219547 10.643287 11.935889 42 H 9.202242 8.557283 10.313803 9.740837 10.566248 43 H 2.922952 4.331333 4.262294 5.333469 5.311594 44 H 9.618399 8.172724 10.319879 8.981350 10.032677 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414616 1.084504 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389758 3.253814 0.000000 34 H 10.033392 2.624759 1.777929 0.000000 35 H 8.326925 3.063757 4.293052 4.776094 0.000000 36 H 10.051057 2.499780 4.737125 4.549191 1.775339 37 H 9.100684 2.477726 4.869401 4.902243 1.773615 38 H 8.747880 4.050806 2.623052 3.475685 3.514873 39 H 10.607211 4.338208 4.556552 4.591280 3.577594 40 H 13.994731 4.506942 6.160115 4.655397 6.452268 41 H 13.083880 5.824740 6.625287 6.122376 5.582344 42 H 11.834096 4.954503 3.585455 2.555200 6.888086 43 H 6.648784 5.159574 4.729076 5.470677 5.943695 44 H 11.003337 7.017012 4.781301 5.205437 7.182645 45 H 4.589074 6.864604 5.938171 7.127237 6.754529 46 H 4.603499 5.596332 4.534263 6.062935 3.865576 47 H 2.682212 8.978477 7.732989 9.167286 8.253027 48 H 2.681945 8.070592 6.734601 8.387466 6.132310 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018169 4.842822 0.000000 39 H 3.205526 4.743862 2.432167 0.000000 40 H 4.946126 6.148571 6.084000 4.957014 0.000000 41 H 4.553335 6.318744 4.792741 2.499019 4.304711 42 H 6.468382 7.230201 4.530800 5.379996 4.749029 43 H 6.824756 5.582119 6.726608 8.407002 9.393422 44 H 7.344409 8.397262 3.696005 4.728867 7.239125 45 H 8.043933 6.773263 7.495887 9.373921 11.223383 46 H 5.569482 4.955075 4.423240 6.083608 9.538644 47 H 9.783360 8.575144 8.855457 10.816986 13.327647 48 H 7.892000 7.241914 6.479658 8.146949 11.963986 41 42 43 44 45 41 H 0.000000 42 H 6.270259 0.000000 43 H 10.538443 7.691446 0.000000 44 H 5.900746 4.174122 9.359333 0.000000 45 H 11.715204 9.232261 2.257337 10.079579 0.000000 46 H 8.547425 8.027527 4.805931 7.453316 4.302943 47 H 13.267468 11.112666 4.708281 11.231255 2.452842 48 H 10.589540 10.154082 6.355296 8.962268 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310872 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690290 0.0620681 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1928457479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3399 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3123 384. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003342 -0.000002449 2 9 0.000000450 -0.000002856 -0.000000925 3 9 -0.000000007 0.000000865 -0.000000220 4 8 -0.000000233 0.000001650 0.000000681 5 7 -0.000000051 -0.000001472 0.000003227 6 7 0.000000187 -0.000000051 -0.000001563 7 7 -0.000000487 0.000000087 0.000004394 8 7 -0.000000491 -0.000001451 0.000005753 9 7 -0.000000546 0.000003445 0.000000058 10 6 -0.000000084 -0.000000006 0.000000119 11 6 0.000000339 -0.000000599 -0.000001868 12 6 0.000000001 -0.000001533 0.000001394 13 6 0.000000017 0.000000073 0.000000334 14 6 0.000000201 0.000001131 -0.000003115 15 6 0.000000225 -0.000001117 -0.000001738 16 6 0.000000005 -0.000001243 -0.000000547 17 6 -0.000000059 0.000001909 0.000000424 18 6 0.000000322 -0.000001116 -0.000001609 19 6 0.000000406 -0.000001006 -0.000000553 20 6 -0.000000463 0.000002085 0.000000155 21 6 -0.000000077 -0.000002214 0.000003983 22 6 0.000000576 -0.000002770 -0.000002089 23 6 -0.000000242 0.000000475 0.000000203 24 6 0.000000036 -0.000000086 -0.000001382 25 6 -0.000000817 0.000000174 0.000005757 26 6 0.000000332 -0.000000935 -0.000001469 27 6 -0.000000077 0.000001711 -0.000000751 28 6 0.000000242 0.000000076 -0.000001374 29 6 -0.000000173 0.000002630 -0.000000336 30 6 -0.000000300 0.000001715 -0.000000558 31 6 -0.000000167 0.000002769 -0.000000321 32 1 0.000000477 -0.000001617 -0.000002318 33 1 0.000000032 -0.000001696 0.000001539 34 1 0.000000267 -0.000002879 0.000000983 35 1 0.000000015 0.000002240 -0.000002721 36 1 0.000000161 0.000001521 -0.000003233 37 1 0.000000414 0.000000710 -0.000004516 38 1 -0.000000439 0.000001622 0.000001933 39 1 -0.000000415 0.000003003 0.000000614 40 1 0.000000405 -0.000002170 -0.000000934 41 1 -0.000000492 0.000003398 0.000000514 42 1 -0.000000006 -0.000003669 0.000003920 43 1 0.000000722 -0.000003851 -0.000002318 44 1 -0.000000875 0.000001092 0.000006694 45 1 0.000000495 -0.000002351 -0.000001869 46 1 -0.000000265 0.000002349 -0.000000606 47 1 0.000000218 -0.000000702 -0.000001335 48 1 -0.000000495 0.000004000 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006694 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 0.000000261 RMS 0.000000058 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 21 39 DE= 2.68D-11 DEPred=-8.95D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00235 0.00286 0.00326 0.00526 Eigenvalues --- 0.00711 0.00963 0.01399 0.01414 0.01470 Eigenvalues --- 0.01742 0.01745 0.01888 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02130 Eigenvalues --- 0.02131 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02260 0.02403 Eigenvalues --- 0.02444 0.02565 0.02911 0.03755 0.04316 Eigenvalues --- 0.04802 0.04936 0.05310 0.05506 0.05617 Eigenvalues --- 0.05632 0.05791 0.05844 0.06343 0.07096 Eigenvalues --- 0.07946 0.08317 0.08355 0.09413 0.12693 Eigenvalues --- 0.14308 0.15064 0.15731 0.15977 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16020 Eigenvalues --- 0.16025 0.16067 0.16141 0.16359 0.17073 Eigenvalues --- 0.17863 0.18903 0.19554 0.20039 0.21988 Eigenvalues --- 0.22431 0.22761 0.23051 0.23945 0.23992 Eigenvalues --- 0.24168 0.24333 0.24845 0.24986 0.24998 Eigenvalues --- 0.25099 0.25568 0.25784 0.26098 0.26284 Eigenvalues --- 0.27150 0.27844 0.28518 0.28828 0.30460 Eigenvalues --- 0.31305 0.31769 0.33196 0.34271 0.34430 Eigenvalues --- 0.34539 0.34652 0.34698 0.34840 0.35111 Eigenvalues --- 0.35377 0.35436 0.35459 0.35539 0.35605 Eigenvalues --- 0.35648 0.35670 0.35727 0.35933 0.36109 Eigenvalues --- 0.36247 0.40731 0.41012 0.41390 0.41508 Eigenvalues --- 0.42014 0.42545 0.43879 0.44253 0.45167 Eigenvalues --- 0.45688 0.46169 0.46290 0.46897 0.47110 Eigenvalues --- 0.47181 0.48098 0.48748 0.49418 0.50742 Eigenvalues --- 0.51216 0.53171 0.53715 0.54822 0.59375 Eigenvalues --- 0.62864 0.63352 1.25592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.39311607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20931 0.79069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 -0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 -0.00000 -0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 -0.00000 -0.00000 0.00000 -0.00000 2.57288 R4 2.54978 -0.00000 -0.00000 0.00000 -0.00000 2.54978 R5 2.67580 0.00000 -0.00000 0.00000 -0.00000 2.67580 R6 1.84892 0.00000 -0.00000 0.00000 -0.00000 1.84892 R7 2.57539 -0.00000 -0.00000 0.00000 -0.00000 2.57539 R8 2.75629 -0.00000 -0.00000 0.00000 -0.00000 2.75629 R9 2.54547 0.00000 0.00000 -0.00000 0.00000 2.54547 R10 2.45674 0.00000 0.00000 -0.00000 0.00000 2.45674 R11 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 0.00000 0.00000 0.00000 0.00000 2.50762 R13 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-3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D115 3.14015 0.00000 0.00000 -0.00000 0.00000 3.14015 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D119 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D120 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D121 0.00062 0.00000 -0.00000 0.00000 -0.00000 0.00062 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D124 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 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 0.000024 0.000004 NO Predicted change in Energy=-1.752116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764387 -1.779446 2.571810 2 9 0 -3.577806 -1.140201 1.742697 3 9 0 -7.049392 -1.128020 -1.421133 4 8 0 -0.882507 0.274763 -1.279520 5 7 0 -2.122592 2.064598 0.712723 6 7 0 1.551614 -1.020557 0.240179 7 7 0 -1.799606 2.771090 -0.407045 8 7 0 -3.447855 3.818559 0.735161 9 7 0 8.668357 0.996703 -1.656958 10 6 0 -1.573773 -0.217355 -0.145965 11 6 0 -0.893149 -1.575374 0.259525 12 6 0 -1.443529 0.809637 1.014987 13 6 0 -3.058535 -0.466846 -0.481550 14 6 0 -0.817723 -2.546395 -0.933250 15 6 0 0.479933 -1.401388 0.869938 16 6 0 -3.987575 -0.911353 0.464645 17 6 0 -3.547676 -0.258872 -1.777340 18 6 0 2.666123 -0.992173 1.062170 19 6 0 -5.327019 -1.141140 0.183694 20 6 0 -4.884571 -0.475339 -2.111664 21 6 0 -3.105478 2.705694 1.374048 22 6 0 2.426390 -1.373057 2.361352 23 6 0 -5.751936 -0.913071 -1.119505 24 6 0 3.961223 -0.571640 0.497038 25 6 0 -2.625620 3.807887 -0.346919 26 6 0 5.140512 -0.575963 1.265064 27 6 0 4.033293 -0.152240 -0.843782 28 6 0 6.350554 -0.174267 0.717577 29 6 0 5.238591 0.251426 -1.402766 30 6 0 6.408769 0.243749 -0.624363 31 6 0 7.654732 0.658811 -1.193859 32 1 0 -1.532602 -2.017243 1.027988 33 1 0 -0.385132 1.023933 1.175858 34 1 0 -1.874891 0.421366 1.936491 35 1 0 -0.168854 -2.144765 -1.712548 36 1 0 -1.810797 -2.717768 -1.355448 37 1 0 -0.414508 -3.508060 -0.604941 38 1 0 -1.073013 1.232080 -1.346819 39 1 0 -2.850954 0.074858 -2.536437 40 1 0 -6.007258 -1.483913 0.953544 41 1 0 -5.250439 -0.310831 -3.118511 42 1 0 -3.527331 2.336516 2.297998 43 1 0 3.115914 -1.435739 3.190014 44 1 0 -2.627041 4.576910 -1.106911 45 1 0 5.119637 -0.898281 2.300187 46 1 0 3.128908 -0.146571 -1.439767 47 1 0 7.251676 -0.183155 1.320678 48 1 0 5.280147 0.573254 -2.437584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466621 0.000000 3 F 8.799040 4.697008 0.000000 4 O 4.665274 4.289587 6.326004 0.000000 5 N 5.154370 3.667319 6.246559 2.951330 0.000000 6 N 2.575295 5.346291 8.760640 3.148378 4.820920 7 N 6.012904 4.804329 6.617528 2.798916 1.362839 8 N 7.242508 5.061750 6.487628 4.816476 2.198455 9 N 9.384148 12.887689 15.862462 9.585545 11.099567 10 C 3.910680 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097832 6.397192 2.406611 3.868632 12 C 3.741917 2.981035 6.412090 2.421899 1.458567 13 C 5.065635 2.381245 4.152940 2.433482 2.951353 14 C 3.921317 4.093426 6.409643 2.843067 5.066869 15 C 1.766412 4.158747 7.874927 3.047276 4.337155 16 C 5.270188 1.361507 3.602475 3.753722 3.520793 17 C 6.310400 3.628817 3.625509 2.763280 3.691855 18 C 2.552530 6.282649 10.028782 4.436373 5.691902 19 C 6.573870 2.343126 2.354190 4.888708 4.563440 20 C 7.452942 4.123806 2.364165 4.155915 4.696484 21 C 6.043755 3.892288 6.169673 4.229947 1.347004 22 C 1.723862 6.040474 10.205767 5.188454 5.935376 23 C 7.539157 3.601477 1.349286 5.014768 5.039415 24 C 3.997904 7.662368 11.190289 5.228219 6.633934 25 C 7.157473 5.454972 6.714675 4.048599 2.101174 26 C 4.722968 8.749604 12.494566 6.593588 7.747924 27 C 4.999981 8.099060 11.140529 4.953513 6.725474 28 C 6.100823 10.027773 13.603025 7.517127 8.763946 29 C 6.319826 9.463584 12.365182 6.122383 7.870826 30 C 6.794695 10.356156 13.551335 7.320717 8.825384 31 C 8.222057 11.748605 14.814037 8.546303 10.060187 32 H 2.777785 2.337279 6.101138 3.316701 4.136291 33 H 3.336017 3.898455 7.469111 2.614865 2.077558 34 H 3.494709 2.318613 6.360007 3.368834 2.063777 35 H 4.400014 4.956695 6.961357 2.559479 5.236198 36 H 4.789090 3.899942 5.474896 3.134123 5.219729 37 H 3.803899 4.596153 7.095946 3.870895 5.975643 38 H 5.272663 4.631070 6.425939 0.978405 2.456911 39 H 6.527122 4.507291 4.507516 2.344054 3.878997 40 H 6.968594 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486752 42 H 5.952727 3.521146 6.183838 4.903525 2.135492 43 H 2.455604 6.854776 11.166504 6.236178 6.769880 44 H 8.089378 6.458295 7.225105 4.645607 3.142809 45 H 4.451789 8.718648 12.727382 7.086329 7.984270 46 H 4.934571 7.489686 10.225526 4.036663 6.091037 47 H 6.796940 10.879877 14.592150 8.551938 9.659136 48 H 7.142921 9.943541 12.487796 6.277620 8.182242 6 7 8 9 10 6 N 0.000000 7 N 5.101584 0.000000 8 N 6.975438 2.262421 0.000000 9 N 7.636524 10.690603 12.668374 0.000000 10 C 3.249967 3.008316 4.536206 10.423927 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594554 2.448726 3.626187 10.460618 1.555469 13 C 4.699038 3.474863 4.471761 11.876176 1.542524 14 C 3.052683 5.432921 7.086171 10.151995 2.572131 15 C 1.300049 4.923064 6.534028 8.898670 2.579089 16 C 5.544811 4.371205 4.768285 12.973608 2.584747 17 C 5.536543 3.756877 4.790414 12.280979 2.561133 18 C 1.385137 6.021916 7.786578 6.883030 4.476231 19 C 6.879922 5.300675 5.332353 14.276867 3.879293 20 C 6.874075 4.791871 5.348469 13.640217 3.859004 21 C 6.071171 2.209496 1.328106 12.277249 3.633287 22 C 2.321392 6.534296 8.006505 7.792607 4.860410 23 C 7.429814 5.449912 5.580044 14.556131 4.346131 24 C 2.464491 6.721485 8.615392 5.408929 5.583470 25 C 6.411540 1.326975 1.359074 11.712083 4.165253 26 C 3.758755 7.884412 9.661918 4.843262 6.870314 27 C 2.843884 6.539061 8.615560 4.844084 5.650697 28 C 4.896319 8.738708 10.580727 3.518778 7.971356 29 C 4.232140 7.541643 9.630654 3.518998 6.943169 30 C 5.092922 8.591397 10.572634 2.595946 8.010146 31 C 6.490362 9.719327 11.703528 1.164503 9.329044 32 H 3.335628 5.005871 6.149026 10.970523 2.149293 33 H 2.967561 2.749341 4.169463 9.486372 2.168151 34 H 4.086265 3.319493 3.931708 11.153653 2.198923 35 H 2.834960 5.341284 7.232175 9.379138 2.853575 36 H 4.090521 5.570202 7.055081 11.122090 2.787669 37 H 3.281392 6.433147 8.042164 10.193040 3.518990 38 H 3.805470 1.944136 4.082204 9.749148 1.947734 39 H 5.319035 3.592952 5.007489 11.589557 2.725974 40 H 7.606585 6.136822 5.891896 15.110985 4.740135 41 H 7.619215 5.362698 5.928909 14.056268 4.728916 42 H 6.426527 3.239004 2.155278 12.890756 4.038762 43 H 3.364660 7.402607 8.758825 7.761413 5.882719 44 H 7.113892 2.106051 2.154545 11.861976 5.001777 45 H 4.121816 8.286695 9.904534 5.642994 7.158844 46 H 2.464534 5.819752 7.981627 5.660366 4.877924 47 H 5.861691 9.676688 11.438378 3.502195 8.946550 48 H 4.859280 7.686122 9.837496 3.502664 7.269993 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090274 0.000000 15 C 1.512690 2.934174 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830853 4.512541 17 C 3.595624 3.655987 1.400565 3.660313 4.953288 18 C 3.694967 4.487536 5.952373 4.305170 2.232450 19 C 4.455728 4.424712 2.458301 4.853458 5.853149 20 C 4.771170 4.823679 2.447805 4.713511 6.206885 21 C 4.946121 2.546769 3.675658 6.175912 5.475164 22 C 3.934203 4.642535 6.244014 4.770261 2.452308 23 C 5.093936 5.107461 2.803661 5.200856 6.559919 24 C 4.962743 5.602458 7.088414 5.365044 3.598182 25 C 5.687594 3.498804 4.298707 6.632433 6.185608 26 C 6.197984 6.732906 8.383730 6.649492 4.749573 27 C 5.245229 5.863088 7.108038 5.410391 4.138064 28 C 7.392168 7.861568 9.489703 7.728934 5.999436 29 C 6.610495 7.127962 8.378952 6.687838 5.526464 30 C 7.576838 8.041534 9.495008 7.752580 6.331706 31 C 8.953781 9.363765 10.795767 9.062216 7.744767 32 H 1.093016 2.828313 2.647812 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593088 34 H 2.786217 1.089036 2.834935 4.261528 3.163095 35 H 2.176667 4.218143 3.561042 1.090707 2.764555 36 H 2.180660 4.265728 2.717940 1.092620 3.454366 37 H 2.170639 4.724993 4.031760 1.093238 2.722749 38 H 3.239519 2.427728 2.752695 3.809604 3.776348 39 H 3.791262 3.890162 2.135203 3.684454 4.987735 40 H 5.161796 5.108011 3.433496 5.623178 6.488255 41 H 5.656516 5.730081 3.432543 5.424213 7.066414 42 H 5.137818 2.884391 3.975487 6.451803 5.662990 43 H 4.967882 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100660 7.351549 7.021487 45 H 6.385636 6.902453 8.649086 6.958709 4.881145 46 H 4.594128 5.277057 6.269386 4.646677 3.731805 47 H 8.330816 8.757035 10.470384 8.705187 6.895198 48 H 7.071109 7.562006 8.627948 7.012792 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680963 6.871088 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832511 4.349189 6.861695 4.598948 5.043246 22 C 6.704448 7.352527 1.374925 8.056757 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956119 7.852018 1.474281 9.310958 9.222942 25 C 4.978431 4.408494 7.282077 5.663213 5.153950 26 C 9.169249 9.210938 2.517340 10.538406 10.578975 27 C 8.162264 7.638979 2.491444 9.468319 9.013335 28 C 10.367458 10.208170 3.789822 11.729689 11.589792 29 C 9.484799 8.809041 3.773598 10.774424 10.173944 30 C 10.516851 10.035576 4.287108 11.844813 11.413530 31 C 11.864205 11.255068 5.718535 13.178139 12.623898 32 H 2.750862 3.875856 4.322178 3.984720 4.844645 33 H 4.150753 4.513165 3.658929 5.485816 5.770664 34 H 2.899294 4.129585 4.835632 4.175034 5.123457 35 H 4.565534 3.870043 4.130935 5.586561 5.018393 36 H 3.363664 3.039886 5.372650 4.149521 3.879231 37 H 4.544635 4.663527 4.312683 5.509720 5.607948 38 H 4.046031 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874015 8.687988 1.082999 3.416599 41 H 3.846357 2.168143 8.978545 3.405853 1.083820 42 H 3.757880 4.831649 7.139069 4.450085 5.403123 43 H 7.626413 8.394228 2.219636 8.967044 9.645616 44 H 5.868720 4.968082 7.983557 6.453808 5.624161 45 H 9.290355 9.599864 2.749769 10.661667 10.942005 46 H 7.406484 6.686056 2.681212 8.667612 8.048315 47 H 11.295301 11.235188 4.663543 12.666256 12.615658 48 H 9.824340 8.891503 4.640254 11.059938 10.223858 21 22 23 24 25 21 C 0.000000 22 C 6.943526 0.000000 23 C 5.130011 8.900167 0.000000 24 C 7.838898 2.544336 9.852677 0.000000 25 C 2.099243 7.726559 5.714734 7.954811 0.000000 26 C 8.875669 3.033754 11.155503 1.407340 9.062529 27 C 8.003038 3.787533 9.818635 1.406729 7.763415 28 C 9.906648 4.420198 12.263400 2.432170 9.877368 29 C 9.130039 4.971519 11.055676 2.432768 8.695346 30 C 10.028744 5.233344 12.225635 2.812984 9.715978 31 C 11.250156 6.641052 13.498708 4.244427 10.785158 32 H 4.989973 4.226872 4.861451 5.705592 6.084176 33 H 3.204354 3.880156 6.150062 4.679471 3.884461 34 H 2.654965 4.679902 5.113835 6.092480 4.152840 35 H 6.455834 4.891573 5.748006 4.941105 6.582910 36 H 6.208083 5.794533 4.341103 6.430691 6.653212 37 H 7.054676 4.629021 5.957087 5.383673 7.647135 38 H 3.702103 5.725652 5.152248 5.656566 3.169412 39 H 4.719955 7.344056 3.376299 7.485030 4.333621 40 H 5.113704 8.551061 2.165314 10.020541 6.413254 41 H 5.820943 9.491624 2.147142 9.899239 5.615624 42 H 1.080711 7.015108 5.214212 8.232817 3.158100 43 H 7.691224 1.079839 9.873394 2.951836 8.542290 44 H 3.144123 8.542139 6.317042 8.513839 1.081197 45 H 9.027673 2.735458 11.396737 2.167940 9.441620 46 H 7.410839 4.055404 8.919612 2.150498 7.067294 47 H 10.752624 5.077622 13.250706 3.414145 10.782869 48 H 9.454869 5.912853 11.209521 3.415018 8.794026 26 27 28 29 30 26 C 0.000000 27 C 2.419237 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831101 6.161245 8.101670 7.543505 8.420672 33 H 5.753292 4.998481 6.856761 6.234768 7.071532 34 H 7.117680 6.554814 8.336575 7.860098 8.672286 35 H 6.286230 4.731062 7.231255 5.922682 7.081968 36 H 7.731437 6.402900 8.796277 7.649328 8.767345 37 H 6.553805 5.576872 7.656977 6.835773 7.786755 38 H 6.978456 5.314485 7.832554 6.387578 7.581280 39 H 8.873472 7.092920 9.763116 8.170503 9.456586 40 H 11.189021 10.286710 12.429255 11.620358 12.634569 41 H 11.280864 9.559667 12.219545 10.643292 11.935890 42 H 9.202227 8.557320 10.313796 9.740875 10.566264 43 H 2.922951 4.331335 4.262294 5.333471 5.311595 44 H 9.618381 8.172769 10.319868 8.981398 10.032697 45 H 1.084345 3.408997 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414616 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389773 3.253814 0.000000 34 H 10.033404 2.624758 1.777929 0.000000 35 H 8.326920 3.063757 4.293054 4.776094 0.000000 36 H 10.051052 2.499780 4.737125 4.549191 1.775339 37 H 9.100675 2.477726 4.869401 4.902243 1.773615 38 H 8.747890 4.050806 2.623052 3.475685 3.514875 39 H 10.607213 4.338210 4.556551 4.591280 3.577594 40 H 13.994734 4.506943 6.160115 4.655398 6.452265 41 H 13.083881 5.824742 6.625286 6.122376 5.582343 42 H 11.834116 4.954502 3.585455 2.555199 6.888086 43 H 6.648786 5.159574 4.729073 5.470676 5.943696 44 H 11.003360 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864608 5.938139 7.127213 6.754546 46 H 4.603499 5.596329 4.534319 6.062976 3.865543 47 H 2.682211 8.978478 7.732973 9.167273 8.253038 48 H 2.681945 8.070589 6.734646 8.387501 6.132285 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018170 4.842823 0.000000 39 H 3.205529 4.743864 2.432165 0.000000 40 H 4.946122 6.148569 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499019 4.304710 42 H 6.468380 7.230200 4.530799 5.379995 4.749029 43 H 6.824757 5.582121 6.726605 8.407001 9.393423 44 H 7.344409 8.397263 3.696005 4.728864 7.239124 45 H 8.043949 6.773291 7.495865 9.373913 11.223377 46 H 5.569457 4.955032 4.423286 6.083623 9.538656 47 H 9.783370 8.575160 8.855444 10.816979 13.327644 48 H 7.891979 7.241878 6.479697 8.146961 11.963996 41 42 43 44 45 41 H 0.000000 42 H 6.270257 0.000000 43 H 10.538443 7.691444 0.000000 44 H 5.900743 4.174122 9.359330 0.000000 45 H 11.715198 9.232224 2.257334 10.079536 0.000000 46 H 8.547434 8.027585 4.805933 7.453390 4.302943 47 H 13.267463 11.112645 4.708280 11.231227 2.452842 48 H 10.589548 10.154137 6.355298 8.962343 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310872 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690291 0.0620680 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1926056192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1635 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3158 589. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000692 -0.000003340 -0.000002435 2 9 0.000000460 -0.000002883 -0.000000800 3 9 -0.000000108 0.000000838 -0.000000208 4 8 -0.000000254 0.000001623 0.000000675 5 7 -0.000000180 -0.000001352 0.000003288 6 7 0.000000124 -0.000000058 -0.000001521 7 7 -0.000000541 0.000000303 0.000004202 8 7 -0.000000476 -0.000001481 0.000005820 9 7 -0.000000484 0.000003479 0.000000033 10 6 -0.000000043 -0.000000053 0.000000078 11 6 0.000000352 -0.000000550 -0.000001819 12 6 0.000000049 -0.000001620 0.000001422 13 6 -0.000000008 0.000000164 0.000000022 14 6 0.000000196 0.000001129 -0.000003125 15 6 0.000000275 -0.000001121 -0.000001807 16 6 0.000000271 -0.000001207 -0.000000447 17 6 -0.000000290 0.000001844 0.000000383 18 6 0.000000390 -0.000001089 -0.000001628 19 6 0.000000139 -0.000001068 -0.000000510 20 6 -0.000000268 0.000002089 0.000000311 21 6 -0.000000156 -0.000002305 0.000004181 22 6 0.000000574 -0.000002791 -0.000002109 23 6 -0.000000037 0.000000625 -0.000000167 24 6 0.000000189 -0.000000087 -0.000001311 25 6 -0.000000620 0.000000043 0.000005615 26 6 0.000000251 -0.000000948 -0.000001542 27 6 -0.000000131 0.000001694 -0.000000678 28 6 0.000000117 -0.000000044 -0.000001145 29 6 -0.000000336 0.000002655 -0.000000447 30 6 -0.000000217 0.000001737 -0.000000560 31 6 -0.000000144 0.000002773 -0.000000343 32 1 0.000000459 -0.000001623 -0.000002318 33 1 0.000000040 -0.000001670 0.000001547 34 1 0.000000247 -0.000002895 0.000001012 35 1 0.000000020 0.000002247 -0.000002726 36 1 0.000000158 0.000001524 -0.000003230 37 1 0.000000414 0.000000715 -0.000004512 38 1 -0.000000422 0.000001616 0.000001952 39 1 -0.000000461 0.000002958 0.000000701 40 1 0.000000364 -0.000002193 -0.000000853 41 1 -0.000000482 0.000003376 0.000000599 42 1 0.000000017 -0.000003637 0.000003873 43 1 0.000000742 -0.000003836 -0.000002325 44 1 -0.000000888 0.000001071 0.000006724 45 1 0.000000491 -0.000002357 -0.000001934 46 1 -0.000000245 0.000002378 -0.000000609 47 1 0.000000248 -0.000000710 -0.000001351 48 1 -0.000000486 0.000004037 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006724 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000020 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 21 40 DE= -4.55D-12 DEPred=-1.75D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00229 0.00261 0.00327 0.00524 Eigenvalues --- 0.00712 0.00963 0.01399 0.01423 0.01473 Eigenvalues --- 0.01737 0.01753 0.01887 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02118 0.02130 Eigenvalues --- 0.02132 0.02143 0.02162 0.02167 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02260 0.02402 Eigenvalues --- 0.02445 0.02569 0.02920 0.03758 0.04228 Eigenvalues --- 0.04800 0.04910 0.05305 0.05504 0.05585 Eigenvalues --- 0.05619 0.05772 0.05862 0.06348 0.07094 Eigenvalues --- 0.07962 0.08314 0.08353 0.09409 0.12644 Eigenvalues --- 0.14199 0.15008 0.15641 0.15976 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16019 Eigenvalues --- 0.16026 0.16062 0.16137 0.16347 0.17076 Eigenvalues --- 0.17852 0.18901 0.19497 0.19993 0.21980 Eigenvalues --- 0.22427 0.22743 0.22970 0.23906 0.23997 Eigenvalues --- 0.24185 0.24319 0.24844 0.24943 0.24995 Eigenvalues --- 0.25094 0.25565 0.25778 0.26087 0.26291 Eigenvalues --- 0.27090 0.27902 0.28506 0.28806 0.30380 Eigenvalues --- 0.31225 0.31772 0.33545 0.34258 0.34431 Eigenvalues --- 0.34539 0.34675 0.34695 0.34837 0.35104 Eigenvalues --- 0.35366 0.35436 0.35459 0.35539 0.35606 Eigenvalues --- 0.35651 0.35660 0.35746 0.35922 0.36105 Eigenvalues --- 0.36410 0.40728 0.41084 0.41337 0.41443 Eigenvalues --- 0.42030 0.42582 0.43828 0.44235 0.45185 Eigenvalues --- 0.45692 0.46148 0.46277 0.46928 0.47105 Eigenvalues --- 0.47177 0.48106 0.48752 0.49466 0.50560 Eigenvalues --- 0.51232 0.53134 0.53693 0.54794 0.59408 Eigenvalues --- 0.63102 0.63305 1.25509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.51109120D-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: 0.79218 0.20782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 -0.00000 0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 0.00000 0.00000 0.00000 0.00000 2.57288 R4 2.54978 0.00000 0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 -0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 -0.00000 0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 -0.00000 0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 0.00000 0.00000 -0.00000 -0.00000 2.75629 R9 2.54547 -0.00000 -0.00000 0.00000 0.00000 2.54547 R10 2.45674 0.00000 -0.00000 0.00000 0.00000 2.45674 R11 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 -0.00000 0.00000 0.00000 2.50762 R13 2.50976 0.00000 0.00000 -0.00000 0.00000 2.50976 R14 2.56828 -0.00000 0.00000 -0.00000 -0.00000 2.56828 R15 2.20059 -0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 0.00000 -0.00000 0.00000 0.00000 2.97107 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R22 2.06318 0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 0.00000 -0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 -0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06114 -0.00000 0.00000 -0.00000 0.00000 2.06114 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63610 -0.00000 -0.00000 0.00000 0.00000 2.63610 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59823 -0.00000 -0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 -0.00000 -0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 -0.00000 -0.00000 0.00000 0.00000 2.62414 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65949 -0.00000 -0.00000 -0.00000 -0.00000 2.65949 R41 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R45 2.62403 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R47 2.65836 0.00000 0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70503 0.00000 0.00000 0.00000 0.00000 2.70503 A1 1.55797 0.00000 -0.00000 0.00000 0.00000 1.55797 A2 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A3 2.10130 0.00000 -0.00000 0.00000 -0.00000 2.10130 A4 1.90667 -0.00000 0.00000 -0.00000 -0.00000 1.90667 A5 2.27507 0.00000 0.00000 0.00000 0.00000 2.27507 A6 1.96256 -0.00000 -0.00000 -0.00000 -0.00000 1.96256 A7 1.79290 0.00000 -0.00000 0.00000 0.00000 1.79290 A8 1.79309 -0.00000 0.00000 -0.00000 -0.00000 1.79309 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93046 0.00000 -0.00000 0.00000 0.00000 1.93046 A12 1.91936 0.00000 -0.00000 0.00000 -0.00000 1.91936 A13 1.91038 -0.00000 -0.00000 0.00000 0.00000 1.91038 A14 1.92812 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A15 1.94561 -0.00000 -0.00000 0.00000 0.00000 1.94561 A16 1.97978 0.00000 0.00000 -0.00000 -0.00000 1.97978 A17 1.85173 -0.00000 0.00000 -0.00000 -0.00000 1.85173 A18 1.91839 0.00000 -0.00000 0.00000 0.00000 1.91839 A19 1.89475 -0.00000 0.00000 0.00000 0.00000 1.89475 A20 1.86903 -0.00000 0.00000 0.00000 0.00000 1.86903 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88913 0.00000 -0.00000 0.00000 0.00000 1.88913 A23 1.87308 0.00000 0.00000 0.00000 0.00000 1.87308 A24 1.89731 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A25 1.94227 0.00000 -0.00000 0.00000 0.00000 1.94227 A26 1.90634 -0.00000 -0.00000 0.00000 0.00000 1.90634 A27 2.14555 -0.00000 0.00000 -0.00000 -0.00000 2.14555 A28 2.10997 0.00000 -0.00000 0.00000 0.00000 2.10997 A29 2.02766 0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92877 0.00000 -0.00000 0.00000 0.00000 1.92877 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91786 0.00000 -0.00000 0.00000 0.00000 1.91786 A33 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A34 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10638 0.00000 -0.00000 0.00000 0.00000 2.10638 A38 2.19750 -0.00000 0.00000 -0.00000 -0.00000 2.19750 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 A41 2.16135 0.00000 -0.00000 0.00000 0.00000 2.16135 A42 2.13341 0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 A44 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A45 1.99849 -0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07738 0.00000 -0.00000 0.00000 0.00000 2.07738 A47 2.20731 -0.00000 -0.00000 -0.00000 -0.00000 2.20731 A48 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 A49 2.11150 0.00000 -0.00000 0.00000 0.00000 2.11150 A50 2.12533 0.00000 0.00000 -0.00000 -0.00000 2.12533 A51 2.06723 0.00000 -0.00000 0.00000 0.00000 2.06723 A52 2.12071 -0.00000 0.00000 -0.00000 -0.00000 2.12071 A53 2.09524 -0.00000 -0.00000 0.00000 0.00000 2.09524 A54 1.92916 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 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.019037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779431 2.571815 2 9 0 -3.577807 -1.140203 1.742695 3 9 0 -7.049388 -1.128027 -1.421141 4 8 0 -0.882506 0.274770 -1.279515 5 7 0 -2.122600 2.064599 0.712727 6 7 0 1.551616 -1.020553 0.240180 7 7 0 -1.799612 2.771094 -0.407039 8 7 0 -3.447872 3.818553 0.735160 9 7 0 8.668363 0.996684 -1.656966 10 6 0 -1.573773 -0.217351 -0.145962 11 6 0 -0.893147 -1.575369 0.259528 12 6 0 -1.443534 0.809641 1.014991 13 6 0 -3.058533 -0.466844 -0.481551 14 6 0 -0.817719 -2.546390 -0.933247 15 6 0 0.479935 -1.401380 0.869941 16 6 0 -3.987575 -0.911355 0.464642 17 6 0 -3.547673 -0.258870 -1.777341 18 6 0 2.666125 -0.992167 1.062171 19 6 0 -5.327018 -1.141145 0.183689 20 6 0 -4.884567 -0.475340 -2.111667 21 6 0 -3.105492 2.705690 1.374048 22 6 0 2.426392 -1.373045 2.361355 23 6 0 -5.751933 -0.913075 -1.119511 24 6 0 3.961225 -0.571640 0.497037 25 6 0 -2.625632 3.807887 -0.346916 26 6 0 5.140517 -0.575971 1.265060 27 6 0 4.033295 -0.152237 -0.843782 28 6 0 6.350560 -0.174280 0.717571 29 6 0 5.238593 0.251425 -1.402768 30 6 0 6.408773 0.243740 -0.624367 31 6 0 7.654738 0.658797 -1.193865 32 1 0 -1.532599 -2.017239 1.027992 33 1 0 -0.385138 1.023939 1.175864 34 1 0 -1.874897 0.421367 1.936494 35 1 0 -0.168852 -2.144760 -1.712544 36 1 0 -1.810794 -2.717765 -1.355445 37 1 0 -0.414503 -3.508054 -0.604937 38 1 0 -1.073014 1.232086 -1.346813 39 1 0 -2.850951 0.074862 -2.536436 40 1 0 -6.007257 -1.483921 0.953537 41 1 0 -5.250433 -0.310832 -3.118515 42 1 0 -3.527348 2.336509 2.297995 43 1 0 3.115916 -1.435724 3.190017 44 1 0 -2.627053 4.576911 -1.106907 45 1 0 5.119642 -0.898293 2.300182 46 1 0 3.128908 -0.146561 -1.439765 47 1 0 7.251683 -0.183175 1.320670 48 1 0 5.280149 0.573256 -2.437585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466622 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665270 4.289586 6.326004 0.000000 5 N 5.154365 3.667318 6.246558 2.951330 0.000000 6 N 2.575295 5.346293 8.760639 3.148378 4.820926 7 N 6.012899 4.804329 6.617529 2.798916 1.362839 8 N 7.242504 5.061746 6.487620 4.816474 2.198455 9 N 9.384148 12.887695 15.862462 9.585548 11.099585 10 C 3.910678 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741913 2.981035 6.412090 2.421899 1.458567 13 C 5.065635 2.381245 4.152940 2.433482 2.951352 14 C 3.921319 4.093423 6.409640 2.843069 5.066869 15 C 1.766412 4.158748 7.874927 3.047275 4.337156 16 C 5.270188 1.361507 3.602475 3.753722 3.520792 17 C 6.310399 3.628817 3.625509 2.763281 3.691853 18 C 2.552530 6.282652 10.028783 4.436373 5.691908 19 C 6.573871 2.343126 2.354190 4.888708 4.563439 20 C 7.452943 4.123806 2.364165 4.155916 4.696483 21 C 6.043752 3.892284 6.169666 4.229945 1.347004 22 C 1.723862 6.040477 10.205768 5.188451 5.935377 23 C 7.539158 3.601477 1.349286 5.014768 5.039414 24 C 3.997903 7.662372 11.190289 5.228219 6.633944 25 C 7.157468 5.454971 6.714672 4.048598 2.101175 26 C 4.722968 8.749610 12.494567 6.593589 7.747938 27 C 4.999981 8.099063 11.140528 4.953513 6.725483 28 C 6.100823 10.027779 13.603026 7.517129 8.763963 29 C 6.319826 9.463588 12.365181 6.122384 7.870838 30 C 6.794695 10.356161 13.551335 7.320719 8.825400 31 C 8.222057 11.748611 14.814037 8.546306 10.060204 32 H 2.777786 2.337279 6.101140 3.316702 4.136290 33 H 3.336011 3.898454 7.469111 2.614864 2.077558 34 H 3.494706 2.318613 6.360008 3.368834 2.063777 35 H 4.400015 4.956692 6.961353 2.559481 5.236199 36 H 4.789092 3.899937 5.474892 3.134127 5.219728 37 H 3.803903 4.596150 7.095943 3.870897 5.975643 38 H 5.272659 4.631070 6.425939 0.978405 2.456911 39 H 6.527121 4.507291 4.507515 2.344054 3.878996 40 H 6.968596 2.577429 2.617593 5.860255 5.266929 41 H 8.409205 5.207390 2.604827 4.775316 5.486751 42 H 5.952726 3.521140 6.183829 4.903522 2.135492 43 H 2.455604 6.854780 11.166506 6.236175 6.769880 44 H 8.089373 6.458294 7.225102 4.645606 3.142809 45 H 4.451789 8.718655 12.727384 7.086331 7.984285 46 H 4.934571 7.489687 10.225523 4.036662 6.091042 47 H 6.796939 10.879884 14.592152 8.551941 9.659154 48 H 7.142920 9.943544 12.487794 6.277622 8.182253 6 7 8 9 10 6 N 0.000000 7 N 5.101589 0.000000 8 N 6.975446 2.262421 0.000000 9 N 7.636524 10.690620 12.668401 0.000000 10 C 3.249969 3.008316 4.536204 10.423932 0.000000 11 C 2.507003 4.489736 5.987257 10.085182 1.572224 12 C 3.594560 2.448726 3.626187 10.460631 1.555469 13 C 4.699039 3.474864 4.471756 11.876179 1.542524 14 C 3.052680 5.432922 7.086169 10.151990 2.572131 15 C 1.300049 4.923064 6.534029 8.898671 2.579089 16 C 5.544812 4.371205 4.768279 12.973612 2.584747 17 C 5.536543 3.756877 4.790408 12.280979 2.561133 18 C 1.385137 6.021920 7.786586 6.883030 4.476233 19 C 6.879922 5.300676 5.332346 14.276870 3.879293 20 C 6.874074 4.791871 5.348461 13.640217 3.859004 21 C 6.071178 2.209495 1.328106 12.277273 3.633285 22 C 2.321393 6.534294 8.006508 7.792607 4.860410 23 C 7.429814 5.449913 5.580037 14.556132 4.346131 24 C 2.464491 6.721494 8.615406 5.408929 5.583473 25 C 6.411546 1.326975 1.359074 11.712106 4.165252 26 C 3.758755 7.884425 9.661939 4.843262 6.870318 27 C 2.843884 6.539068 8.615573 4.844084 5.650699 28 C 4.896319 8.738723 10.580751 3.518778 7.971361 29 C 4.232140 7.541654 9.630671 3.518998 6.943172 30 C 5.092922 8.591411 10.572656 2.595946 8.010151 31 C 6.490362 9.719343 11.703553 1.164503 9.329048 32 H 3.335627 5.005870 6.149023 10.970522 2.149293 33 H 2.967569 2.749340 4.169465 9.486387 2.168150 34 H 4.086270 3.319493 3.931708 11.153667 2.198923 35 H 2.834957 5.341287 7.232174 9.379133 2.853575 36 H 4.090519 5.570204 7.055077 11.122085 2.787669 37 H 3.281388 6.433148 8.042162 10.193032 3.518991 38 H 3.805472 1.944136 4.082202 9.749156 1.947734 39 H 5.319035 3.592953 5.007483 11.589557 2.725975 40 H 7.606586 6.136823 5.891890 15.110988 4.740135 41 H 7.619214 5.362699 5.928901 14.056267 4.728916 42 H 6.426534 3.239003 2.155278 12.890781 4.038760 43 H 3.364660 7.402604 8.758828 7.761413 5.882718 44 H 7.113897 2.106051 2.154545 11.861999 5.001776 45 H 4.121815 8.286708 9.904556 5.642994 7.158848 46 H 2.464534 5.819755 7.981634 5.660366 4.877924 47 H 5.861691 9.676706 11.438406 3.502195 8.946555 48 H 4.859281 7.686132 9.837511 3.502664 7.269996 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830850 4.512542 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487542 5.952374 4.305168 2.232450 19 C 4.455728 4.424712 2.458301 4.853455 5.853150 20 C 4.771170 4.823679 2.447805 4.713510 6.206885 21 C 4.946119 2.546769 3.675653 6.175909 5.475166 22 C 3.934203 4.642535 6.244014 4.770261 2.452308 23 C 5.093936 5.107461 2.803661 5.200853 6.559919 24 C 4.962743 5.602467 7.088415 5.365041 3.598182 25 C 5.687594 3.498804 4.298704 6.632433 6.185608 26 C 6.197983 6.732917 8.383733 6.649487 4.749573 27 C 5.245229 5.863096 7.108039 5.410389 4.138064 28 C 7.392168 7.861580 9.489706 7.728928 5.999436 29 C 6.610495 7.127972 8.378954 6.687835 5.526464 30 C 7.576838 8.041546 9.495010 7.752575 6.331706 31 C 8.953781 9.363778 10.795770 9.062211 7.744768 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169259 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163096 35 H 2.176667 4.218145 3.561040 1.090707 2.764556 36 H 2.180660 4.265728 2.717938 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809606 3.776347 39 H 3.791263 3.890161 2.135203 3.684455 4.987735 40 H 5.161795 5.108011 3.433496 5.623175 6.488255 41 H 5.656516 5.730080 3.432543 5.424212 7.066414 42 H 5.137816 2.884391 3.975481 6.451799 5.662991 43 H 4.967882 5.528198 7.248652 5.805891 3.511741 44 H 6.536370 4.482800 5.100658 7.351549 7.021487 45 H 6.385635 6.902465 8.649089 6.958703 4.881144 46 H 4.594129 5.277061 6.269385 4.646677 3.731806 47 H 8.330815 8.757049 10.470388 8.705181 6.895198 48 H 7.071110 7.562014 8.627949 7.012790 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680965 6.871087 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832506 4.349183 6.861704 4.598942 5.043239 22 C 6.704449 7.352526 1.374925 8.056759 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956122 7.852017 1.474281 9.310960 9.222942 25 C 4.978429 4.408491 7.282083 5.663210 5.153946 26 C 9.169253 9.210939 2.517339 10.538409 10.578975 27 C 8.162265 7.638978 2.491444 9.468320 9.013334 28 C 10.367462 10.208171 3.789822 11.729692 11.589793 29 C 9.484801 8.809040 3.773598 10.774425 10.173942 30 C 10.516854 10.035576 4.287108 11.844815 11.413530 31 C 11.864209 11.255069 5.718535 13.178142 12.623898 32 H 2.750863 3.875858 4.322178 3.984721 4.844646 33 H 4.150753 4.513164 3.658936 5.485816 5.770664 34 H 2.899294 4.129586 4.835638 4.175035 5.123457 35 H 4.565531 3.870040 4.130933 5.586557 5.018389 36 H 3.363660 3.039886 5.372649 4.149517 3.879230 37 H 4.544633 4.663527 4.312680 5.509718 5.607947 38 H 4.046031 2.921000 4.973095 5.105997 4.245967 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874015 8.687990 1.082999 3.416599 41 H 3.846357 2.168142 8.978544 3.405853 1.083820 42 H 3.757873 4.831642 7.139079 4.450076 5.403115 43 H 7.626415 8.394227 2.219636 8.967046 9.645616 44 H 5.868718 4.968079 7.983562 6.453806 5.624158 45 H 9.290359 9.599865 2.749769 10.661670 10.942006 46 H 7.406484 6.686054 2.681212 8.667611 8.048312 47 H 11.295306 11.235190 4.663543 12.666260 12.615659 48 H 9.824342 8.891502 4.640254 11.059938 10.223856 21 22 23 24 25 21 C 0.000000 22 C 6.943529 0.000000 23 C 5.130004 8.900168 0.000000 24 C 7.838912 2.544336 9.852677 0.000000 25 C 2.099242 7.726560 5.714730 7.954823 0.000000 26 C 8.875688 3.033754 11.155504 1.407340 9.062546 27 C 8.003049 3.787533 9.818634 1.406729 7.763425 28 C 9.906670 4.420198 12.263401 2.432170 9.877388 29 C 9.130054 4.971519 11.055676 2.432768 8.695360 30 C 10.028764 5.233344 12.225635 2.812984 9.715997 31 C 11.250178 6.641052 13.498708 4.244427 10.785179 32 H 4.989970 4.226873 4.861453 5.705591 6.084174 33 H 3.204356 3.880157 6.150062 4.679482 3.884461 34 H 2.654966 4.679904 5.113836 6.092489 4.152840 35 H 6.455832 4.891573 5.748002 4.941102 6.582911 36 H 6.208078 5.794533 4.341100 6.430688 6.653211 37 H 7.054674 4.629021 5.957085 5.383667 7.647134 38 H 3.702102 5.725649 5.152248 5.656570 3.169411 39 H 4.719950 7.344054 3.376299 7.485029 4.333618 40 H 5.113698 8.551063 2.165314 10.020543 6.413251 41 H 5.820936 9.491624 2.147142 9.899237 5.615620 42 H 1.080711 7.015114 5.214204 8.232832 3.158100 43 H 7.691227 1.079839 9.873395 2.951835 8.542290 44 H 3.144123 8.542138 6.317039 8.513849 1.081197 45 H 9.027694 2.735457 11.396739 2.167940 9.441638 46 H 7.410845 4.055404 8.919610 2.150498 7.067299 47 H 10.752650 5.077622 13.250708 3.414145 10.782892 48 H 9.454882 5.912853 11.209519 3.415018 8.794038 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831100 6.161245 8.101669 7.543505 8.420671 33 H 5.753305 4.998490 6.856776 6.234779 7.071546 34 H 7.117691 6.554821 8.336588 7.860108 8.672298 35 H 6.286225 4.731060 7.231250 5.922679 7.081964 36 H 7.731432 6.402898 8.796272 7.649326 8.767341 37 H 6.553796 5.576868 7.656967 6.835767 7.786747 38 H 6.978461 5.314488 7.832560 6.387583 7.581286 39 H 8.873472 7.092918 9.763116 8.170502 9.456586 40 H 11.189025 10.286711 12.429259 11.620359 12.634572 41 H 11.280863 9.559664 12.219544 10.643289 11.935888 42 H 9.202248 8.557332 10.313819 9.740891 10.566286 43 H 2.922951 4.331334 4.262294 5.333470 5.311594 44 H 9.618397 8.172779 10.319887 8.981412 10.032715 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389788 3.253812 0.000000 34 H 10.033417 2.624756 1.777929 0.000000 35 H 8.326915 3.063757 4.293056 4.776095 0.000000 36 H 10.051048 2.499780 4.737126 4.549189 1.775339 37 H 9.100666 2.477726 4.869402 4.902242 1.773615 38 H 8.747898 4.050806 2.623051 3.475685 3.514877 39 H 10.607213 4.338212 4.556550 4.591280 3.577593 40 H 13.994738 4.506943 6.160115 4.655398 6.452261 41 H 13.083880 5.824744 6.625286 6.122376 5.582340 42 H 11.834139 4.954498 3.585458 2.555200 6.888083 43 H 6.648785 5.159574 4.729073 5.470678 5.943697 44 H 11.003382 7.017010 4.781301 5.205437 7.182647 45 H 4.589075 6.864606 5.938153 7.127225 6.754540 46 H 4.603499 5.596330 4.534325 6.062980 3.865544 47 H 2.682211 8.978477 7.732989 9.167288 8.253032 48 H 2.681945 8.070589 6.734656 8.387509 6.132283 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018173 4.842825 0.000000 39 H 3.205532 4.743865 2.432165 0.000000 40 H 4.946117 6.148566 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499018 4.304710 42 H 6.468374 7.230197 4.530798 5.379989 4.749021 43 H 6.824758 5.582122 6.726602 8.406999 9.393426 44 H 7.344409 8.397263 3.696004 4.728861 7.239122 45 H 8.043943 6.773280 7.495871 9.373913 11.223382 46 H 5.569457 4.955031 4.423287 6.083620 9.538655 47 H 9.783364 8.575149 8.855451 10.816980 13.327648 48 H 7.891978 7.241874 6.479701 8.146960 11.963997 41 42 43 44 45 41 H 0.000000 42 H 6.270249 0.000000 43 H 10.538442 7.691450 0.000000 44 H 5.900739 4.174122 9.359329 0.000000 45 H 11.715198 9.232247 2.257334 10.079554 0.000000 46 H 8.547430 8.027592 4.805932 7.453394 4.302943 47 H 13.267463 11.112672 4.708281 11.231250 2.452842 48 H 10.589544 10.154151 6.355297 8.962355 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690294 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1925261004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3403 680. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2410 724. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003354 -0.000002347 2 9 0.000000443 -0.000002901 -0.000000771 3 9 -0.000000092 0.000000831 -0.000000209 4 8 -0.000000259 0.000001520 0.000000619 5 7 -0.000000252 -0.000001233 0.000003269 6 7 0.000000202 -0.000000129 -0.000001470 7 7 -0.000000504 0.000000299 0.000004054 8 7 -0.000000435 -0.000001549 0.000005846 9 7 -0.000000388 0.000003505 -0.000000008 10 6 0.000000006 -0.000000069 0.000000111 11 6 0.000000224 -0.000000451 -0.000001844 12 6 0.000000058 -0.000001599 0.000001480 13 6 -0.000000030 0.000000189 -0.000000047 14 6 0.000000219 0.000001105 -0.000003161 15 6 0.000000413 -0.000001130 -0.000001879 16 6 0.000000218 -0.000001241 -0.000000413 17 6 -0.000000309 0.000001818 0.000000348 18 6 0.000000298 -0.000001002 -0.000001655 19 6 0.000000143 -0.000001068 -0.000000519 20 6 -0.000000275 0.000002086 0.000000327 21 6 -0.000000202 -0.000002354 0.000004348 22 6 0.000000583 -0.000002859 -0.000002155 23 6 -0.000000024 0.000000660 -0.000000170 24 6 0.000000163 -0.000000098 -0.000001294 25 6 -0.000000570 0.000000027 0.000005645 26 6 0.000000291 -0.000000936 -0.000001524 27 6 -0.000000121 0.000001715 -0.000000768 28 6 0.000000120 -0.000000036 -0.000001186 29 6 -0.000000247 0.000002635 -0.000000392 30 6 -0.000000107 0.000001791 -0.000000646 31 6 -0.000000466 0.000002680 -0.000000204 32 1 0.000000452 -0.000001623 -0.000002319 33 1 0.000000029 -0.000001635 0.000001570 34 1 0.000000242 -0.000002892 0.000001005 35 1 0.000000023 0.000002258 -0.000002722 36 1 0.000000165 0.000001532 -0.000003211 37 1 0.000000409 0.000000736 -0.000004506 38 1 -0.000000418 0.000001639 0.000001959 39 1 -0.000000447 0.000002950 0.000000714 40 1 0.000000368 -0.000002193 -0.000000847 41 1 -0.000000487 0.000003379 0.000000596 42 1 0.000000022 -0.000003620 0.000003845 43 1 0.000000734 -0.000003833 -0.000002320 44 1 -0.000000879 0.000001073 0.000006696 45 1 0.000000519 -0.000002329 -0.000001936 46 1 -0.000000219 0.000002377 -0.000000589 47 1 0.000000230 -0.000000705 -0.000001329 48 1 -0.000000509 0.000004034 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006696 RMS 0.000001828 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 0.000000020 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 21 41 DE= 1.27D-11 DEPred=-1.02D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00042 0.00238 0.00303 0.00335 0.00531 Eigenvalues --- 0.00709 0.00962 0.01401 0.01416 0.01472 Eigenvalues --- 0.01735 0.01747 0.01887 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02118 0.02130 Eigenvalues --- 0.02132 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02261 0.02403 Eigenvalues --- 0.02445 0.02575 0.02916 0.03755 0.04279 Eigenvalues --- 0.04785 0.04913 0.05305 0.05505 0.05601 Eigenvalues --- 0.05618 0.05790 0.05866 0.06362 0.07096 Eigenvalues --- 0.07897 0.08320 0.08359 0.09408 0.12679 Eigenvalues --- 0.14168 0.15048 0.15693 0.15977 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16021 Eigenvalues --- 0.16026 0.16063 0.16137 0.16367 0.17079 Eigenvalues --- 0.17853 0.18894 0.19490 0.20013 0.21982 Eigenvalues --- 0.22433 0.22752 0.23030 0.23945 0.24011 Eigenvalues --- 0.24192 0.24330 0.24841 0.24948 0.24997 Eigenvalues --- 0.25096 0.25564 0.25775 0.26099 0.26302 Eigenvalues --- 0.27143 0.27898 0.28543 0.28821 0.30447 Eigenvalues --- 0.31245 0.31760 0.33038 0.34278 0.34429 Eigenvalues --- 0.34539 0.34650 0.34696 0.34834 0.35105 Eigenvalues --- 0.35356 0.35436 0.35459 0.35538 0.35605 Eigenvalues --- 0.35648 0.35661 0.35721 0.35927 0.36106 Eigenvalues --- 0.36223 0.40692 0.41067 0.41371 0.41519 Eigenvalues --- 0.42027 0.42591 0.43852 0.44186 0.45141 Eigenvalues --- 0.45693 0.46158 0.46262 0.46892 0.47100 Eigenvalues --- 0.47169 0.48110 0.48738 0.49396 0.50655 Eigenvalues --- 0.51253 0.53172 0.53702 0.54801 0.59322 Eigenvalues --- 0.62635 0.63338 1.25504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.12312515D-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= 4.16174236D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 0.00000 0.00000 3.33803 R2 3.25763 0.00000 0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 0.00000 0.00000 0.00000 0.00000 2.57288 R4 2.54978 0.00000 0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 0.00000 0.00000 0.00000 1.84892 R7 2.57539 0.00000 0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 0.00000 0.00000 0.00000 0.00000 2.75629 R9 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 -0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 -0.00000 0.00000 0.00000 0.00000 2.50976 R14 2.56828 0.00000 0.00000 0.00000 0.00000 2.56828 R15 2.20059 0.00000 0.00000 0.00000 0.00000 2.20059 R16 2.97107 -0.00000 0.00000 -0.00000 -0.00000 2.97107 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 0.00000 0.00000 0.00000 0.00000 2.85857 R21 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R22 2.06318 0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R24 2.64291 0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59823 -0.00000 0.00000 0.00000 0.00000 2.59823 R33 2.78599 -0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 -0.00000 0.00000 0.00000 0.00000 2.62414 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65949 -0.00000 0.00000 0.00000 0.00000 2.65949 R41 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R42 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62403 R46 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 -0.00000 0.00000 -0.00000 -0.00000 2.65591 R50 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70503 -0.00000 0.00000 -0.00000 -0.00000 2.70503 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A3 2.10130 -0.00000 0.00000 0.00000 0.00000 2.10130 A4 1.90667 0.00000 0.00000 0.00000 0.00000 1.90667 A5 2.27507 -0.00000 0.00000 -0.00000 -0.00000 2.27507 A6 1.96256 0.00000 0.00000 0.00000 0.00000 1.96256 A7 1.79290 -0.00000 0.00000 0.00000 0.00000 1.79290 A8 1.79309 0.00000 0.00000 0.00000 0.00000 1.79309 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A14 1.92811 0.00000 0.00000 0.00000 0.00000 1.92812 A15 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A16 1.97978 -0.00000 0.00000 -0.00000 -0.00000 1.97978 A17 1.85173 0.00000 0.00000 -0.00000 -0.00000 1.85173 A18 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A19 1.89475 -0.00000 0.00000 -0.00000 -0.00000 1.89475 A20 1.86903 -0.00000 0.00000 -0.00000 -0.00000 1.86903 A21 1.95457 0.00000 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D120 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D121 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D124 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 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 0.000033 0.000004 NO Predicted change in Energy=-3.681474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764386 -1.779448 2.571804 2 9 0 -3.577805 -1.140211 1.742692 3 9 0 -7.049392 -1.128013 -1.421137 4 8 0 -0.882508 0.274772 -1.279516 5 7 0 -2.122594 2.064595 0.712736 6 7 0 1.551615 -1.020557 0.240174 7 7 0 -1.799610 2.771093 -0.407029 8 7 0 -3.447861 3.818553 0.735182 9 7 0 8.668363 0.996688 -1.656961 10 6 0 -1.573773 -0.217352 -0.145965 11 6 0 -0.893148 -1.575374 0.259517 12 6 0 -1.443530 0.809634 1.014993 13 6 0 -3.058535 -0.466842 -0.481551 14 6 0 -0.817722 -2.546387 -0.933262 15 6 0 0.479934 -1.401389 0.869931 16 6 0 -3.987575 -0.911355 0.464641 17 6 0 -3.547677 -0.258861 -1.777340 18 6 0 2.666123 -0.992172 1.062166 19 6 0 -5.327019 -1.141142 0.183689 20 6 0 -4.884571 -0.475327 -2.111664 21 6 0 -3.105482 2.705686 1.374064 22 6 0 2.426389 -1.373059 2.361347 23 6 0 -5.751936 -0.913065 -1.119509 24 6 0 3.961224 -0.571641 0.497035 25 6 0 -2.625625 3.807889 -0.346897 26 6 0 5.140502 -0.575909 1.265079 27 6 0 4.033306 -0.152296 -0.843801 28 6 0 6.350545 -0.174218 0.717591 29 6 0 5.238605 0.251367 -1.402786 30 6 0 6.408772 0.243742 -0.624366 31 6 0 7.654737 0.658800 -1.193861 32 1 0 -1.532600 -2.017247 1.027979 33 1 0 -0.385133 1.023929 1.175864 34 1 0 -1.874891 0.421357 1.936496 35 1 0 -0.168855 -2.144754 -1.712558 36 1 0 -1.810797 -2.717759 -1.355461 37 1 0 -0.414506 -3.508054 -0.604959 38 1 0 -1.073015 1.232089 -1.346810 39 1 0 -2.850955 0.074873 -2.536435 40 1 0 -6.007257 -1.483920 0.953537 41 1 0 -5.250440 -0.310814 -3.118511 42 1 0 -3.527335 2.336502 2.298011 43 1 0 3.115913 -1.435746 3.190009 44 1 0 -2.627048 4.576916 -1.106885 45 1 0 5.119617 -0.898179 2.300216 46 1 0 3.128930 -0.146667 -1.439799 47 1 0 7.251658 -0.183064 1.320706 48 1 0 5.280171 0.573151 -2.437616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466618 0.000000 3 F 8.799038 4.697008 0.000000 4 O 4.665270 4.289587 6.326004 0.000000 5 N 5.154363 3.667319 6.246559 2.951330 0.000000 6 N 2.575295 5.346292 8.760640 3.148379 4.820923 7 N 6.012898 4.804329 6.617527 2.798916 1.362839 8 N 7.242501 5.061749 6.487624 4.816475 2.198455 9 N 9.384148 12.887693 15.862465 9.585550 11.099579 10 C 3.910677 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406611 3.868632 12 C 3.741911 2.981035 6.412090 2.421899 1.458567 13 C 5.065633 2.381245 4.152940 2.433482 2.951352 14 C 3.921320 4.093425 6.409642 2.843067 5.066869 15 C 1.766412 4.158747 7.874927 3.047276 4.337155 16 C 5.270185 1.361507 3.602475 3.753722 3.520793 17 C 6.310398 3.628817 3.625509 2.763281 3.691854 18 C 2.552531 6.282648 10.028782 4.436373 5.691901 19 C 6.573868 2.343126 2.354190 4.888708 4.563439 20 C 7.452941 4.123806 2.364165 4.155916 4.696483 21 C 6.043748 3.892287 6.169670 4.229946 1.347004 22 C 1.723862 6.040472 10.205766 5.188452 5.935372 23 C 7.539155 3.601477 1.349286 5.014768 5.039415 24 C 3.997904 7.662368 11.190290 5.228220 6.633936 25 C 7.157466 5.454972 6.714673 4.048598 2.101175 26 C 4.722968 8.749596 12.494562 6.593578 7.747897 27 C 4.999982 8.099071 11.140536 4.953530 6.725513 28 C 6.100823 10.027768 13.603022 7.517120 8.763926 29 C 6.319826 9.463594 12.365189 6.122399 7.870863 30 C 6.794696 10.356159 13.551337 7.320720 8.825393 31 C 8.222057 11.748609 14.814040 8.546307 10.060198 32 H 2.777785 2.337279 6.101139 3.316701 4.136291 33 H 3.336010 3.898455 7.469111 2.614864 2.077558 34 H 3.494702 2.318614 6.360008 3.368834 2.063777 35 H 4.400017 4.956694 6.961356 2.559479 5.236198 36 H 4.789092 3.899940 5.474896 3.134124 5.219729 37 H 3.803904 4.596152 7.095946 3.870895 5.975643 38 H 5.272659 4.631070 6.425939 0.978405 2.456911 39 H 6.527121 4.507291 4.507515 2.344054 3.878997 40 H 6.968592 2.577429 2.617593 5.860255 5.266930 41 H 8.409203 5.207390 2.604827 4.775316 5.486751 42 H 5.952720 3.521145 6.183836 4.903524 2.135492 43 H 2.455603 6.854774 11.166503 6.236176 6.769877 44 H 8.089372 6.458295 7.225102 4.645607 3.142809 45 H 4.451789 8.718633 12.727375 7.086311 7.984219 46 H 4.934572 7.489705 10.225538 4.036698 6.091108 47 H 6.796939 10.879866 14.592144 8.551925 9.659100 48 H 7.142921 9.943557 12.487807 6.277646 8.182302 6 7 8 9 10 6 N 0.000000 7 N 5.101587 0.000000 8 N 6.975441 2.262421 0.000000 9 N 7.636524 10.690618 12.668392 0.000000 10 C 3.249968 3.008315 4.536205 10.423932 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594556 2.448726 3.626187 10.460626 1.555469 13 C 4.699039 3.474863 4.471759 11.876180 1.542524 14 C 3.052682 5.432920 7.086170 10.151992 2.572131 15 C 1.300049 4.923063 6.534028 8.898670 2.579089 16 C 5.544811 4.371204 4.768283 12.973611 2.584747 17 C 5.536544 3.756876 4.790411 12.280982 2.561133 18 C 1.385137 6.021915 7.786578 6.883030 4.476231 19 C 6.879923 5.300674 5.332350 14.276871 3.879293 20 C 6.874076 4.791869 5.348465 13.640221 3.859004 21 C 6.071173 2.209495 1.328106 12.277264 3.633286 22 C 2.321392 6.534291 8.006501 7.792608 4.860408 23 C 7.429815 5.449911 5.580041 14.556135 4.346131 24 C 2.464491 6.721488 8.615396 5.408929 5.583472 25 C 6.411542 1.326975 1.359074 11.712100 4.165253 26 C 3.758757 7.884384 9.661887 4.843262 6.870305 27 C 2.843883 6.539104 8.615607 4.844084 5.650712 28 C 4.896320 8.738687 10.580704 3.518778 7.971349 29 C 4.232139 7.541686 9.630702 3.518998 6.943183 30 C 5.092922 8.591407 10.572647 2.595945 8.010150 31 C 6.490362 9.719340 11.703544 1.164503 9.329048 32 H 3.335628 5.005870 6.149025 10.970523 2.149293 33 H 2.967564 2.749341 4.169463 9.486382 2.168150 34 H 4.086266 3.319493 3.931708 11.153661 2.198923 35 H 2.834960 5.341285 7.232175 9.379135 2.853575 36 H 4.090521 5.570202 7.055079 11.122087 2.787669 37 H 3.281390 6.433147 8.042163 10.193033 3.518991 38 H 3.805472 1.944136 4.082203 9.749157 1.947734 39 H 5.319036 3.592952 5.007486 11.589561 2.725975 40 H 7.606586 6.136821 5.891894 15.110988 4.740135 41 H 7.619216 5.362697 5.928905 14.056271 4.728916 42 H 6.426529 3.239004 2.155278 12.890770 4.038762 43 H 3.364660 7.402603 8.758822 7.761415 5.882717 44 H 7.113895 2.106051 2.154545 11.861995 5.001776 45 H 4.121819 8.286641 9.904472 5.642993 7.158826 46 H 2.464531 5.819831 7.981710 5.660366 4.877952 47 H 5.861692 9.676650 11.438334 3.502195 8.946538 48 H 4.859279 7.686191 9.837572 3.502664 7.270015 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090274 0.000000 15 C 1.512690 2.934174 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830852 4.512541 17 C 3.595624 3.655987 1.400565 3.660313 4.953288 18 C 3.694967 4.487535 5.952373 4.305171 2.232451 19 C 4.455728 4.424712 2.458301 4.853458 5.853149 20 C 4.771170 4.823679 2.447805 4.713511 6.206885 21 C 4.946120 2.546769 3.675656 6.175911 5.475164 22 C 3.934202 4.642530 6.244012 4.770263 2.452307 23 C 5.093936 5.107461 2.803661 5.200856 6.559919 24 C 4.962743 5.602460 7.088414 5.365044 3.598182 25 C 5.687594 3.498804 4.298705 6.632433 6.185608 26 C 6.197985 6.732885 8.383723 6.649505 4.749574 27 C 5.245228 5.863118 7.108050 5.410375 4.138063 28 C 7.392170 7.861553 9.489698 7.728943 5.999436 29 C 6.610494 7.127990 8.378964 6.687823 5.526463 30 C 7.576838 8.041541 9.495011 7.752578 6.331706 31 C 8.953781 9.363773 10.795770 9.062213 7.744768 32 H 1.093016 2.828313 2.647812 2.153487 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593088 34 H 2.786218 1.089036 2.834936 4.261529 3.163094 35 H 2.176667 4.218144 3.561042 1.090707 2.764556 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031760 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809604 3.776348 39 H 3.791262 3.890162 2.135203 3.684455 4.987735 40 H 5.161796 5.108011 3.433496 5.623178 6.488255 41 H 5.656516 5.730080 3.432543 5.424213 7.066414 42 H 5.137817 2.884391 3.975485 6.451802 5.662989 43 H 4.967882 5.528195 7.248650 5.805891 3.511741 44 H 6.536370 4.482800 5.100659 7.351548 7.021486 45 H 6.385639 6.902414 8.649072 6.958733 4.881147 46 H 4.594126 5.277111 6.269407 4.646644 3.731804 47 H 8.330818 8.757009 10.470374 8.705204 6.895199 48 H 7.071107 7.562049 8.627966 7.012767 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680962 6.871087 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394961 8.206906 2.430580 0.000000 21 C 3.832509 4.349186 6.861695 4.598946 5.043243 22 C 6.704446 7.352525 1.374925 8.056756 8.617650 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956120 7.852018 1.474281 9.310959 9.222943 25 C 4.978430 4.408492 7.282077 5.663211 5.153947 26 C 9.169242 9.210932 2.517340 10.538400 10.578970 27 C 8.162274 7.638989 2.491444 9.468328 9.013344 28 C 10.367453 10.208166 3.789822 11.729685 11.589789 29 C 9.484809 8.809051 3.773598 10.774432 10.173952 30 C 10.516854 10.035579 4.287108 11.844815 11.413533 31 C 11.864209 11.255071 5.718535 13.178142 12.623901 32 H 2.750862 3.875857 4.322178 3.984720 4.844645 33 H 4.150753 4.513164 3.658928 5.485816 5.770664 34 H 2.899295 4.129586 4.835631 4.175035 5.123457 35 H 4.565533 3.870042 4.130937 5.586560 5.018392 36 H 3.363663 3.039887 5.372651 4.149520 3.879231 37 H 4.544635 4.663527 4.312684 5.509720 5.607948 38 H 4.046031 2.921000 4.973093 5.105997 4.245967 39 H 3.357232 1.083063 6.672830 3.874101 2.149126 40 H 2.155451 3.874016 8.687988 1.082999 3.416599 41 H 3.846357 2.168142 8.978545 3.405853 1.083820 42 H 3.757878 4.831647 7.139069 4.450082 5.403121 43 H 7.626411 8.394226 2.219636 8.967042 9.645615 44 H 5.868718 4.968079 7.983557 6.453807 5.624158 45 H 9.290341 9.599852 2.749770 10.661656 10.941996 46 H 7.406502 6.686075 2.681212 8.667627 8.048330 47 H 11.295292 11.235180 4.663543 12.666248 12.615651 48 H 9.824356 8.891519 4.640254 11.059951 10.223871 21 22 23 24 25 21 C 0.000000 22 C 6.943521 0.000000 23 C 5.130008 8.900166 0.000000 24 C 7.838901 2.544336 9.852678 0.000000 25 C 2.099243 7.726555 5.714731 7.954814 0.000000 26 C 8.875641 3.033753 11.155498 1.407340 9.062499 27 C 8.003080 3.787534 9.818643 1.406729 7.763462 28 C 9.906627 4.420198 12.263396 2.432170 9.877345 29 C 9.130080 4.971520 11.055684 2.432769 8.695394 30 C 10.028755 5.233345 12.225637 2.812985 9.715990 31 C 11.250169 6.641052 13.498711 4.244427 10.785173 32 H 4.989972 4.226872 4.861452 5.705592 6.084175 33 H 3.204354 3.880152 6.150062 4.679473 3.884461 34 H 2.654966 4.679898 5.113836 6.092481 4.152840 35 H 6.455833 4.891575 5.748005 4.941106 6.582910 36 H 6.208081 5.794534 4.341103 6.430691 6.653211 37 H 7.054676 4.629024 5.957087 5.383672 7.647134 38 H 3.702103 5.725649 5.152248 5.656568 3.169411 39 H 4.719953 7.344055 3.376299 7.485032 4.333619 40 H 5.113701 8.551059 2.165314 10.020542 6.413252 41 H 5.820940 9.491623 2.147142 9.899239 5.615621 42 H 1.080711 7.015104 5.214210 8.232820 3.158101 43 H 7.691220 1.079839 9.873393 2.951836 8.542287 44 H 3.144123 8.542134 6.317039 8.513842 1.081197 45 H 9.027616 2.735456 11.396728 2.167940 9.441560 46 H 7.410913 4.055405 8.919626 2.150498 7.067379 47 H 10.752585 5.077622 13.250699 3.414145 10.782826 48 H 9.454935 5.912855 11.209533 3.415018 8.794103 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831103 6.161243 8.101672 7.543504 8.420672 33 H 5.753267 4.998516 6.856744 6.234799 7.071539 34 H 7.117660 6.554840 8.336561 7.860123 8.672291 35 H 6.286244 4.731045 7.231267 5.922666 7.081966 36 H 7.731449 6.402885 8.796287 7.649315 8.767343 37 H 6.553826 5.576845 7.656992 6.835747 7.786750 38 H 6.978439 5.314514 7.832541 6.387605 7.581286 39 H 8.873467 7.092931 9.763112 8.170514 9.456589 40 H 11.189016 10.286718 12.429251 11.620366 12.634571 41 H 11.280860 9.559674 12.219542 10.643300 11.935892 42 H 9.202200 8.557359 10.313775 9.740913 10.566275 43 H 2.922950 4.331337 4.262294 5.333473 5.311596 44 H 9.618349 8.172819 10.319843 8.981449 10.032710 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878637 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389782 3.253813 0.000000 34 H 10.033411 2.624758 1.777929 0.000000 35 H 8.326917 3.063757 4.293054 4.776095 0.000000 36 H 10.051050 2.499779 4.737125 4.549191 1.775339 37 H 9.100669 2.477726 4.869401 4.902243 1.773615 38 H 8.747898 4.050805 2.623052 3.475686 3.514875 39 H 10.607217 4.338211 4.556551 4.591281 3.577594 40 H 13.994737 4.506943 6.160115 4.655399 6.452264 41 H 13.083884 5.824742 6.625286 6.122377 5.582342 42 H 11.834129 4.954501 3.585456 2.555200 6.888085 43 H 6.648787 5.159573 4.729070 5.470672 5.943699 44 H 11.003377 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864612 5.938092 7.127174 6.754572 46 H 4.603498 5.596326 4.534383 6.063023 3.865505 47 H 2.682211 8.978481 7.732942 9.167248 8.253056 48 H 2.681945 8.070586 6.734695 8.387539 6.132259 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018171 4.842823 0.000000 39 H 3.205530 4.743865 2.432165 0.000000 40 H 4.946121 6.148568 6.084000 4.957014 0.000000 41 H 4.553337 6.318745 4.792739 2.499018 4.304711 42 H 6.468378 7.230199 4.530799 5.379993 4.749027 43 H 6.824758 5.582123 6.726603 8.407000 9.393421 44 H 7.344409 8.397262 3.696004 4.728862 7.239123 45 H 8.043972 6.773331 7.495834 9.373902 11.223367 46 H 5.569428 4.954980 4.423342 6.083643 9.538670 47 H 9.783386 8.575187 8.855421 10.816971 13.327636 48 H 7.891956 7.241838 6.479740 8.146979 11.964009 41 42 43 44 45 41 H 0.000000 42 H 6.270254 0.000000 43 H 10.538442 7.691441 0.000000 44 H 5.900739 4.174122 9.359327 0.000000 45 H 11.715190 9.232169 2.257330 10.079475 0.000000 46 H 8.547447 8.027653 4.805936 7.453478 4.302943 47 H 13.267457 11.112607 4.708279 11.231182 2.452841 48 H 10.589560 10.154198 6.355301 8.962426 4.963632 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690293 0.0620679 0.0589344 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1925595368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3036 274. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3516 3280. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003439 -0.000002434 2 9 0.000000447 -0.000002875 -0.000000814 3 9 -0.000000055 0.000000849 -0.000000200 4 8 -0.000000263 0.000001582 0.000000611 5 7 -0.000000225 -0.000001355 0.000003186 6 7 0.000000198 -0.000000146 -0.000001449 7 7 -0.000000425 0.000000282 0.000004192 8 7 -0.000000438 -0.000001502 0.000005771 9 7 -0.000000481 0.000003481 0.000000039 10 6 0.000000053 -0.000000044 0.000000144 11 6 0.000000259 -0.000000507 -0.000001844 12 6 0.000000045 -0.000001549 0.000001411 13 6 -0.000000016 0.000000166 -0.000000025 14 6 0.000000219 0.000001056 -0.000003184 15 6 0.000000338 -0.000000997 -0.000001807 16 6 0.000000133 -0.000001261 -0.000000384 17 6 -0.000000266 0.000001863 0.000000347 18 6 0.000000284 -0.000001107 -0.000001673 19 6 0.000000209 -0.000001041 -0.000000528 20 6 -0.000000340 0.000002066 0.000000319 21 6 -0.000000132 -0.000002278 0.000004254 22 6 0.000000623 -0.000002721 -0.000002087 23 6 -0.000000071 0.000000602 -0.000000128 24 6 0.000000167 -0.000000111 -0.000001301 25 6 -0.000000731 0.000000023 0.000005731 26 6 0.000000288 -0.000000953 -0.000001517 27 6 -0.000000158 0.000001723 -0.000000773 28 6 0.000000113 -0.000000052 -0.000001174 29 6 -0.000000287 0.000002646 -0.000000366 30 6 -0.000000144 0.000001772 -0.000000626 31 6 -0.000000237 0.000002742 -0.000000319 32 1 0.000000474 -0.000001634 -0.000002307 33 1 0.000000028 -0.000001661 0.000001567 34 1 0.000000233 -0.000002911 0.000000994 35 1 0.000000017 0.000002266 -0.000002703 36 1 0.000000166 0.000001527 -0.000003217 37 1 0.000000400 0.000000730 -0.000004506 38 1 -0.000000430 0.000001635 0.000001964 39 1 -0.000000421 0.000002964 0.000000719 40 1 0.000000380 -0.000002189 -0.000000869 41 1 -0.000000494 0.000003380 0.000000579 42 1 -0.000000005 -0.000003628 0.000003874 43 1 0.000000777 -0.000003813 -0.000002334 44 1 -0.000000876 0.000001078 0.000006694 45 1 0.000000467 -0.000002370 -0.000001907 46 1 -0.000000229 0.000002384 -0.000000590 47 1 0.000000247 -0.000000716 -0.000001329 48 1 -0.000000506 0.000004044 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006694 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000024 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 21 42 DE= -1.86D-11 DEPred=-3.68D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00047 0.00237 0.00293 0.00313 0.00525 Eigenvalues --- 0.00711 0.00962 0.01400 0.01426 0.01474 Eigenvalues --- 0.01737 0.01747 0.01893 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02131 Eigenvalues --- 0.02132 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02262 0.02402 Eigenvalues --- 0.02445 0.02572 0.02916 0.03757 0.04271 Eigenvalues --- 0.04790 0.04901 0.05305 0.05504 0.05599 Eigenvalues --- 0.05619 0.05780 0.05862 0.06371 0.07110 Eigenvalues --- 0.07939 0.08315 0.08360 0.09408 0.12653 Eigenvalues --- 0.14173 0.14985 0.15666 0.15977 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16020 Eigenvalues --- 0.16027 0.16061 0.16136 0.16358 0.17082 Eigenvalues --- 0.17856 0.18869 0.19463 0.20007 0.21981 Eigenvalues --- 0.22432 0.22745 0.22987 0.23928 0.23992 Eigenvalues --- 0.24180 0.24328 0.24838 0.24925 0.24996 Eigenvalues --- 0.25097 0.25565 0.25776 0.26105 0.26298 Eigenvalues --- 0.27097 0.27939 0.28506 0.28823 0.30415 Eigenvalues --- 0.31231 0.31758 0.33230 0.34272 0.34430 Eigenvalues --- 0.34539 0.34659 0.34696 0.34830 0.35102 Eigenvalues --- 0.35336 0.35436 0.35458 0.35538 0.35606 Eigenvalues --- 0.35646 0.35662 0.35723 0.35926 0.36108 Eigenvalues --- 0.36253 0.40668 0.41067 0.41335 0.41482 Eigenvalues --- 0.42023 0.42569 0.43860 0.44248 0.45155 Eigenvalues --- 0.45678 0.46139 0.46256 0.46887 0.47104 Eigenvalues --- 0.47165 0.48095 0.48761 0.49413 0.50524 Eigenvalues --- 0.51255 0.53135 0.53692 0.54830 0.59325 Eigenvalues --- 0.62750 0.63290 1.25442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.07569694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30112 0.69888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 -0.00000 0.00000 -0.00000 3.33803 R2 3.25763 0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 -0.00000 -0.00000 0.00000 -0.00000 2.57288 R4 2.54978 -0.00000 -0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 0.00000 0.00000 2.67580 R6 1.84892 0.00000 -0.00000 0.00000 0.00000 1.84892 R7 2.57539 -0.00000 0.00000 0.00000 0.00000 2.57539 R8 2.75629 -0.00000 -0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 -0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 0.00000 0.00000 -0.00000 0.00000 2.50762 R13 2.50976 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-0.00000 -0.00000 3.14015 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D119 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D120 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D121 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D124 -0.00052 -0.00000 -0.00000 0.00000 -0.00000 -0.00052 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 0.000025 0.000004 NO Predicted change in Energy=-8.902458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764387 -1.779445 2.571809 2 9 0 -3.577806 -1.140202 1.742696 3 9 0 -7.049392 -1.128019 -1.421134 4 8 0 -0.882507 0.274766 -1.279519 5 7 0 -2.122594 2.064598 0.712725 6 7 0 1.551615 -1.020556 0.240178 7 7 0 -1.799608 2.771091 -0.407042 8 7 0 -3.447859 3.818557 0.735165 9 7 0 8.668359 0.996698 -1.656959 10 6 0 -1.573773 -0.217354 -0.145965 11 6 0 -0.893149 -1.575373 0.259524 12 6 0 -1.443529 0.809637 1.014988 13 6 0 -3.058535 -0.466845 -0.481551 14 6 0 -0.817722 -2.546393 -0.933252 15 6 0 0.479934 -1.401387 0.869937 16 6 0 -3.987575 -0.911353 0.464644 17 6 0 -3.547676 -0.258870 -1.777340 18 6 0 2.666123 -0.992172 1.062169 19 6 0 -5.327019 -1.141141 0.183693 20 6 0 -4.884571 -0.475336 -2.111664 21 6 0 -3.105480 2.705692 1.374051 22 6 0 2.426391 -1.373056 2.361351 23 6 0 -5.751936 -0.913070 -1.119506 24 6 0 3.961223 -0.571640 0.497037 25 6 0 -2.625623 3.807887 -0.346915 26 6 0 5.140511 -0.575954 1.265066 27 6 0 4.033296 -0.152250 -0.843785 28 6 0 6.350553 -0.174260 0.717579 29 6 0 5.238594 0.251415 -1.402770 30 6 0 6.408770 0.243747 -0.624364 31 6 0 7.654734 0.658808 -1.193860 32 1 0 -1.532601 -2.017243 1.027987 33 1 0 -0.385133 1.023933 1.175860 34 1 0 -1.874892 0.421365 1.936492 35 1 0 -0.168854 -2.144763 -1.712549 36 1 0 -1.810797 -2.717766 -1.355450 37 1 0 -0.414507 -3.508058 -0.604944 38 1 0 -1.073014 1.232082 -1.346817 39 1 0 -2.850954 0.074861 -2.536437 40 1 0 -6.007258 -1.483915 0.953542 41 1 0 -5.250439 -0.310828 -3.118512 42 1 0 -3.527334 2.336513 2.298000 43 1 0 3.115915 -1.435740 3.190013 44 1 0 -2.627045 4.576911 -1.106906 45 1 0 5.119633 -0.898264 2.300192 46 1 0 3.128912 -0.146587 -1.439773 47 1 0 7.251673 -0.183141 1.320683 48 1 0 5.280152 0.573235 -2.437590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466621 0.000000 3 F 8.799039 4.697008 0.000000 4 O 4.665273 4.289587 6.326004 0.000000 5 N 5.154369 3.667319 6.246559 2.951330 0.000000 6 N 2.575295 5.346291 8.760640 3.148378 4.820921 7 N 6.012903 4.804329 6.617528 2.798916 1.362839 8 N 7.242507 5.061749 6.487625 4.816475 2.198455 9 N 9.384148 12.887690 15.862463 9.585546 11.099571 10 C 3.910680 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741916 2.981035 6.412090 2.421899 1.458567 13 C 5.065635 2.381245 4.152940 2.433482 2.951352 14 C 3.921318 4.093426 6.409642 2.843068 5.066869 15 C 1.766412 4.158747 7.874927 3.047276 4.337155 16 C 5.270187 1.361507 3.602475 3.753722 3.520793 17 C 6.310399 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282649 10.028782 4.436373 5.691903 19 C 6.573870 2.343126 2.354190 4.888708 4.563439 20 C 7.452942 4.123806 2.364165 4.155916 4.696484 21 C 6.043754 3.892287 6.169671 4.229946 1.347004 22 C 1.723862 6.040474 10.205767 5.188454 5.935376 23 C 7.539157 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662368 11.190289 5.228219 6.633935 25 C 7.157472 5.454972 6.714674 4.048598 2.101175 26 C 4.722968 8.749603 12.494566 6.593586 7.747921 27 C 4.999981 8.099062 11.140530 4.953516 6.725483 28 C 6.100823 10.027773 13.603025 7.517126 8.763945 29 C 6.319826 9.463586 12.365184 6.122386 7.870834 30 C 6.794695 10.356157 13.551336 7.320718 8.825388 31 C 8.222057 11.748607 14.814038 8.546304 10.060191 32 H 2.777785 2.337279 6.101139 3.316701 4.136291 33 H 3.336016 3.898455 7.469111 2.614864 2.077558 34 H 3.494708 2.318613 6.360007 3.368834 2.063777 35 H 4.400014 4.956694 6.961357 2.559479 5.236198 36 H 4.789090 3.899941 5.474896 3.134124 5.219729 37 H 3.803900 4.596152 7.095946 3.870896 5.975643 38 H 5.272662 4.631070 6.425939 0.978405 2.456911 39 H 6.527122 4.507291 4.507515 2.344054 3.878997 40 H 6.968594 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486751 42 H 5.952727 3.521144 6.183836 4.903524 2.135492 43 H 2.455604 6.854776 11.166504 6.236178 6.769880 44 H 8.089377 6.458295 7.225104 4.645607 3.142809 45 H 4.451789 8.718646 12.727381 7.086326 7.984263 46 H 4.934571 7.489690 10.225528 4.036670 6.091051 47 H 6.796939 10.879875 14.592149 8.551936 9.659132 48 H 7.142921 9.943545 12.487798 6.277625 8.182255 6 7 8 9 10 6 N 0.000000 7 N 5.101585 0.000000 8 N 6.975440 2.262421 0.000000 9 N 7.636524 10.690608 12.668381 0.000000 10 C 3.249967 3.008316 4.536205 10.423929 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594555 2.448726 3.626187 10.460621 1.555469 13 C 4.699038 3.474863 4.471760 11.876177 1.542524 14 C 3.052683 5.432921 7.086171 10.151994 2.572131 15 C 1.300049 4.923064 6.534028 8.898670 2.579089 16 C 5.544811 4.371204 4.768283 12.973609 2.584747 17 C 5.536543 3.756877 4.790413 12.280980 2.561133 18 C 1.385137 6.021917 7.786579 6.883030 4.476231 19 C 6.879922 5.300675 5.332351 14.276868 3.879293 20 C 6.874075 4.791870 5.348467 13.640219 3.859004 21 C 6.071172 2.209495 1.328106 12.277255 3.633287 22 C 2.321392 6.534295 8.006506 7.792607 4.860410 23 C 7.429815 5.449912 5.580042 14.556132 4.346131 24 C 2.464491 6.721487 8.615395 5.408929 5.583471 25 C 6.411541 1.326975 1.359074 11.712089 4.165253 26 C 3.758756 7.884409 9.661915 4.843262 6.870313 27 C 2.843884 6.539070 8.615571 4.844084 5.650700 28 C 4.896319 8.738706 10.580726 3.518778 7.971355 29 C 4.232140 7.541653 9.630666 3.518998 6.943172 30 C 5.092922 8.591401 10.572640 2.595946 8.010148 31 C 6.490362 9.719332 11.703534 1.164503 9.329045 32 H 3.335628 5.005870 6.149025 10.970523 2.149293 33 H 2.967562 2.749341 4.169463 9.486376 2.168151 34 H 4.086265 3.319493 3.931708 11.153656 2.198923 35 H 2.834960 5.341285 7.232175 9.379137 2.853575 36 H 4.090521 5.570202 7.055080 11.122089 2.787669 37 H 3.281392 6.433147 8.042164 10.193038 3.518991 38 H 3.805471 1.944135 4.082203 9.749151 1.947734 39 H 5.319036 3.592952 5.007487 11.589558 2.725975 40 H 7.606585 6.136822 5.891894 15.110986 4.740135 41 H 7.619215 5.362698 5.928907 14.056269 4.728916 42 H 6.426528 3.239004 2.155278 12.890762 4.038762 43 H 3.364660 7.402607 8.758826 7.761413 5.882718 44 H 7.113893 2.106051 2.154545 11.861983 5.001776 45 H 4.121816 8.286687 9.904525 5.642994 7.158841 46 H 2.464533 5.819767 7.981644 5.660366 4.877929 47 H 5.861691 9.676684 11.438374 3.502195 8.946548 48 H 4.859280 7.686137 9.837512 3.502664 7.269997 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090274 0.000000 15 C 1.512690 2.934174 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830853 4.512541 17 C 3.595624 3.655987 1.400565 3.660313 4.953288 18 C 3.694967 4.487537 5.952373 4.305170 2.232450 19 C 4.455728 4.424712 2.458301 4.853458 5.853149 20 C 4.771170 4.823679 2.447805 4.713511 6.206885 21 C 4.946120 2.546769 3.675657 6.175911 5.475164 22 C 3.934203 4.642534 6.244014 4.770261 2.452308 23 C 5.093936 5.107461 2.803661 5.200856 6.559919 24 C 4.962743 5.602459 7.088414 5.365044 3.598182 25 C 5.687594 3.498804 4.298706 6.632433 6.185608 26 C 6.197984 6.732903 8.383729 6.649494 4.749573 27 C 5.245229 5.863095 7.108041 5.410388 4.138064 28 C 7.392168 7.861567 9.489702 7.728935 5.999436 29 C 6.610495 7.127969 8.378955 6.687836 5.526464 30 C 7.576838 8.041537 9.495009 7.752579 6.331706 31 C 8.953781 9.363768 10.795768 9.062215 7.744767 32 H 1.093016 2.828313 2.647812 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593088 34 H 2.786217 1.089036 2.834935 4.261528 3.163095 35 H 2.176667 4.218144 3.561042 1.090707 2.764556 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031760 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809604 3.776348 39 H 3.791262 3.890162 2.135203 3.684454 4.987735 40 H 5.161796 5.108011 3.433496 5.623178 6.488255 41 H 5.656516 5.730081 3.432543 5.424213 7.066414 42 H 5.137818 2.884391 3.975486 6.451802 5.662990 43 H 4.967882 5.528198 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100660 7.351548 7.021487 45 H 6.385636 6.902447 8.649083 6.958712 4.881145 46 H 4.594128 5.277067 6.269390 4.646671 3.731805 47 H 8.330816 8.757032 10.470383 8.705190 6.895198 48 H 7.071109 7.562015 8.627952 7.012787 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680963 6.871088 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394962 8.206907 2.430580 0.000000 21 C 3.832510 4.349187 6.861697 4.598947 5.043244 22 C 6.704448 7.352527 1.374925 8.056757 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956120 7.852018 1.474281 9.310959 9.222942 25 C 4.978430 4.408493 7.282078 5.663211 5.153949 26 C 9.169248 9.210937 2.517340 10.538405 10.578974 27 C 8.162266 7.638981 2.491444 9.468321 9.013337 28 C 10.367457 10.208170 3.789822 11.729688 11.589792 29 C 9.484801 8.809043 3.773598 10.774426 10.173945 30 C 10.516852 10.035577 4.287108 11.844814 11.413531 31 C 11.864207 11.255069 5.718535 13.178140 12.623899 32 H 2.750862 3.875856 4.322178 3.984720 4.844645 33 H 4.150753 4.513164 3.658930 5.485816 5.770664 34 H 2.899294 4.129586 4.835633 4.175034 5.123457 35 H 4.565534 3.870043 4.130935 5.586560 5.018392 36 H 3.363663 3.039886 5.372650 4.149521 3.879231 37 H 4.544635 4.663527 4.312683 5.509720 5.607947 38 H 4.046031 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874016 8.687989 1.082999 3.416599 41 H 3.846357 2.168142 8.978545 3.405853 1.083820 42 H 3.757878 4.831648 7.139071 4.450083 5.403122 43 H 7.626413 8.394228 2.219636 8.967044 9.645616 44 H 5.868719 4.968080 7.983558 6.453807 5.624159 45 H 9.290352 9.599862 2.749769 10.661665 10.942003 46 H 7.406487 6.686060 2.681212 8.667615 8.048318 47 H 11.295300 11.235187 4.663543 12.666255 12.615657 48 H 9.824344 8.891506 4.640254 11.059941 10.223861 21 22 23 24 25 21 C 0.000000 22 C 6.943526 0.000000 23 C 5.130009 8.900167 0.000000 24 C 7.838901 2.544336 9.852677 0.000000 25 C 2.099243 7.726559 5.714732 7.954813 0.000000 26 C 8.875666 3.033753 11.155502 1.407340 9.062526 27 C 8.003047 3.787533 9.818637 1.406729 7.763425 28 C 9.906647 4.420198 12.263400 2.432170 9.877367 29 C 9.130049 4.971519 11.055678 2.432768 8.695357 30 C 10.028749 5.233344 12.225635 2.812984 9.715983 31 C 11.250161 6.641052 13.498709 4.244427 10.785164 32 H 4.989973 4.226872 4.861452 5.705592 6.084175 33 H 3.204354 3.880156 6.150062 4.679473 3.884461 34 H 2.654966 4.679902 5.113835 6.092481 4.152840 35 H 6.455834 4.891573 5.748006 4.941105 6.582910 36 H 6.208082 5.794533 4.341103 6.430690 6.653212 37 H 7.054676 4.629021 5.957087 5.383672 7.647135 38 H 3.702103 5.725652 5.152248 5.656567 3.169411 39 H 4.719954 7.344056 3.376299 7.485031 4.333620 40 H 5.113702 8.551061 2.165314 10.020542 6.413253 41 H 5.820941 9.491624 2.147142 9.899239 5.615623 42 H 1.080711 7.015109 5.214210 8.232819 3.158100 43 H 7.691224 1.079839 9.873394 2.951835 8.542291 44 H 3.144123 8.542138 6.317040 8.513841 1.081197 45 H 9.027665 2.735457 11.396735 2.167940 9.441611 46 H 7.410854 4.055404 8.919615 2.150498 7.067311 47 H 10.752620 5.077622 13.250705 3.414145 10.782865 48 H 9.454883 5.912854 11.209523 3.415018 8.794042 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831101 6.161245 8.101670 7.543505 8.420672 33 H 5.753289 4.998488 6.856760 6.234775 7.071535 34 H 7.117677 6.554820 8.336574 7.860104 8.672288 35 H 6.286232 4.731059 7.231257 5.922679 7.081967 36 H 7.731439 6.402897 8.796278 7.649326 8.767344 37 H 6.553808 5.576867 7.656979 6.835768 7.786753 38 H 6.978454 5.314491 7.832552 6.387584 7.581282 39 H 8.873471 7.092922 9.763115 8.170506 9.456587 40 H 11.189020 10.286711 12.429254 11.620360 12.634570 41 H 11.280863 9.559668 12.219544 10.643294 11.935890 42 H 9.202225 8.557329 10.313795 9.740884 10.566269 43 H 2.922951 4.331335 4.262294 5.333471 5.311595 44 H 9.618378 8.172780 10.319866 8.981410 10.032702 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389776 3.253813 0.000000 34 H 10.033407 2.624758 1.777929 0.000000 35 H 8.326919 3.063757 4.293054 4.776094 0.000000 36 H 10.051052 2.499780 4.737125 4.549190 1.775339 37 H 9.100673 2.477726 4.869401 4.902243 1.773615 38 H 8.747893 4.050806 2.623052 3.475685 3.514875 39 H 10.607214 4.338210 4.556551 4.591280 3.577594 40 H 13.994735 4.506943 6.160115 4.655398 6.452265 41 H 13.083882 5.824742 6.625286 6.122376 5.582343 42 H 11.834121 4.954501 3.585456 2.555200 6.888085 43 H 6.648786 5.159573 4.729073 5.470676 5.943697 44 H 11.003366 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864608 5.938132 7.127207 6.754550 46 H 4.603498 5.596329 4.534332 6.062985 3.865537 47 H 2.682211 8.978479 7.732969 9.167270 8.253041 48 H 2.681945 8.070589 6.734656 8.387509 6.132281 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018171 4.842823 0.000000 39 H 3.205529 4.743864 2.432165 0.000000 40 H 4.946122 6.148568 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499019 4.304710 42 H 6.468379 7.230199 4.530799 5.379994 4.749027 43 H 6.824757 5.582121 6.726605 8.407001 9.393423 44 H 7.344409 8.397263 3.696004 4.728863 7.239123 45 H 8.043952 6.773297 7.495861 9.373911 11.223375 46 H 5.569452 4.955022 4.423297 6.083627 9.538658 47 H 9.783373 8.575164 8.855441 10.816978 13.327643 48 H 7.891975 7.241871 6.479706 8.146965 11.963999 41 42 43 44 45 41 H 0.000000 42 H 6.270255 0.000000 43 H 10.538443 7.691445 0.000000 44 H 5.900741 4.174122 9.359330 0.000000 45 H 11.715196 9.232217 2.257333 10.079528 0.000000 46 H 8.547436 8.027599 4.805933 7.453407 4.302943 47 H 13.267463 11.112642 4.708280 11.231222 2.452842 48 H 10.589550 10.154150 6.355298 8.962360 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690292 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1925874915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2322 1706. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003360 -0.000002376 2 9 0.000000456 -0.000002892 -0.000000781 3 9 -0.000000101 0.000000835 -0.000000208 4 8 -0.000000260 0.000001569 0.000000663 5 7 -0.000000266 -0.000001312 0.000003363 6 7 0.000000179 -0.000000102 -0.000001486 7 7 -0.000000437 0.000000363 0.000004001 8 7 -0.000000421 -0.000001627 0.000005872 9 7 -0.000000521 0.000003464 0.000000051 10 6 -0.000000032 -0.000000074 0.000000052 11 6 0.000000271 -0.000000525 -0.000001841 12 6 0.000000081 -0.000001687 0.000001441 13 6 -0.000000025 0.000000186 -0.000000014 14 6 0.000000206 0.000001119 -0.000003146 15 6 0.000000353 -0.000001094 -0.000001848 16 6 0.000000256 -0.000001210 -0.000000459 17 6 -0.000000277 0.000001833 0.000000400 18 6 0.000000300 -0.000001051 -0.000001700 19 6 0.000000162 -0.000001070 -0.000000489 20 6 -0.000000257 0.000002093 0.000000313 21 6 -0.000000283 -0.000002208 0.000004278 22 6 0.000000599 -0.000002811 -0.000002103 23 6 -0.000000056 0.000000632 -0.000000182 24 6 0.000000192 -0.000000091 -0.000001283 25 6 -0.000000645 0.000000052 0.000005671 26 6 0.000000218 -0.000000955 -0.000001506 27 6 -0.000000171 0.000001682 -0.000000700 28 6 0.000000105 -0.000000074 -0.000001024 29 6 -0.000000405 0.000002634 -0.000000498 30 6 -0.000000227 0.000001744 -0.000000585 31 6 0.000000005 0.000002825 -0.000000413 32 1 0.000000462 -0.000001624 -0.000002317 33 1 0.000000051 -0.000001645 0.000001561 34 1 0.000000241 -0.000002891 0.000001013 35 1 0.000000018 0.000002249 -0.000002717 36 1 0.000000173 0.000001529 -0.000003215 37 1 0.000000409 0.000000731 -0.000004509 38 1 -0.000000430 0.000001632 0.000001964 39 1 -0.000000458 0.000002957 0.000000712 40 1 0.000000361 -0.000002197 -0.000000851 41 1 -0.000000489 0.000003380 0.000000594 42 1 0.000000054 -0.000003619 0.000003803 43 1 0.000000737 -0.000003832 -0.000002320 44 1 -0.000000873 0.000001060 0.000006714 45 1 0.000000504 -0.000002322 -0.000001948 46 1 -0.000000221 0.000002365 -0.000000603 47 1 0.000000268 -0.000000690 -0.000001328 48 1 -0.000000483 0.000004028 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006714 RMS 0.000001828 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 0.000000034 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 21 43 DE= 1.46D-11 DEPred=-8.90D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00034 0.00237 0.00295 0.00332 0.00528 Eigenvalues --- 0.00711 0.00963 0.01406 0.01413 0.01472 Eigenvalues --- 0.01734 0.01746 0.01891 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02119 0.02130 Eigenvalues --- 0.02131 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02262 0.02404 Eigenvalues --- 0.02445 0.02583 0.02914 0.03755 0.04390 Eigenvalues --- 0.04803 0.04940 0.05309 0.05506 0.05618 Eigenvalues --- 0.05626 0.05806 0.05857 0.06388 0.07116 Eigenvalues --- 0.07934 0.08317 0.08371 0.09409 0.12687 Eigenvalues --- 0.14286 0.15054 0.15748 0.15974 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16021 Eigenvalues --- 0.16028 0.16065 0.16136 0.16398 0.17084 Eigenvalues --- 0.17846 0.18868 0.19566 0.20050 0.21988 Eigenvalues --- 0.22433 0.22749 0.23060 0.23965 0.24023 Eigenvalues --- 0.24207 0.24334 0.24841 0.24954 0.24997 Eigenvalues --- 0.25101 0.25570 0.25776 0.26117 0.26316 Eigenvalues --- 0.27212 0.27965 0.28556 0.28845 0.30541 Eigenvalues --- 0.31375 0.31799 0.33153 0.34291 0.34430 Eigenvalues --- 0.34540 0.34654 0.34703 0.34844 0.35108 Eigenvalues --- 0.35352 0.35436 0.35466 0.35537 0.35616 Eigenvalues --- 0.35648 0.35663 0.35750 0.35929 0.36119 Eigenvalues --- 0.36279 0.40732 0.41161 0.41320 0.41484 Eigenvalues --- 0.42027 0.42596 0.43874 0.44330 0.45197 Eigenvalues --- 0.45711 0.46185 0.46285 0.46905 0.47103 Eigenvalues --- 0.47180 0.48099 0.48787 0.49433 0.50833 Eigenvalues --- 0.51264 0.53288 0.53716 0.54831 0.59406 Eigenvalues --- 0.62705 0.63422 1.25592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.54903589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42825 0.57175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 -0.00000 0.00000 3.33803 R2 3.25763 0.00000 -0.00000 0.00000 -0.00000 3.25763 R3 2.57288 0.00000 0.00000 0.00000 0.00000 2.57288 R4 2.54978 0.00000 -0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 -0.00000 -0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 -0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 0.00000 -0.00000 0.00000 -0.00000 2.57539 R8 2.75629 0.00000 -0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R10 2.45674 -0.00000 0.00000 0.00000 0.00000 2.45674 R11 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 -0.00000 -0.00000 0.00000 -0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 0.00000 0.00000 -0.00000 0.00000 2.56828 R15 2.20059 -0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 -0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R24 2.64291 -0.00000 -0.00000 0.00000 -0.00000 2.64291 R25 2.64669 -0.00000 0.00000 -0.00000 0.00000 2.64669 R26 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59823 0.00000 0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 0.00000 -0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 -0.00000 0.00000 -0.00000 0.00000 2.62414 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65949 -0.00000 0.00000 -0.00000 -0.00000 2.65949 R41 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R42 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04911 -0.00000 -0.00000 0.00000 0.00000 2.04911 R45 2.62403 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R47 2.65836 0.00000 -0.00000 0.00000 0.00000 2.65836 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65591 0.00000 -0.00000 0.00000 0.00000 2.65591 R50 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R51 2.70503 0.00000 -0.00000 0.00000 0.00000 2.70503 A1 1.55797 -0.00000 -0.00000 0.00000 -0.00000 1.55797 A2 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87556 A3 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A4 1.90667 -0.00000 -0.00000 -0.00000 -0.00000 1.90667 A5 2.27507 -0.00000 -0.00000 -0.00000 -0.00000 2.27507 A6 1.96256 -0.00000 0.00000 -0.00000 -0.00000 1.96256 A7 1.79290 -0.00000 0.00000 -0.00000 -0.00000 1.79290 A8 1.79309 0.00000 -0.00000 -0.00000 -0.00000 1.79309 A9 1.87059 0.00000 -0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A14 1.92812 0.00000 0.00000 -0.00000 -0.00000 1.92811 A15 1.94561 0.00000 -0.00000 0.00000 0.00000 1.94561 A16 1.97978 -0.00000 -0.00000 -0.00000 -0.00000 1.97978 A17 1.85173 -0.00000 -0.00000 -0.00000 -0.00000 1.85173 A18 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A19 1.89475 -0.00000 -0.00000 0.00000 0.00000 1.89475 A20 1.86903 0.00000 0.00000 -0.00000 -0.00000 1.86903 A21 1.95457 0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88913 -0.00000 -0.00000 0.00000 0.00000 1.88913 A23 1.87308 -0.00000 0.00000 -0.00000 -0.00000 1.87308 A24 1.89731 -0.00000 -0.00000 0.00000 -0.00000 1.89731 A25 1.94227 -0.00000 0.00000 -0.00000 0.00000 1.94227 A26 1.90634 0.00000 -0.00000 0.00000 0.00000 1.90634 A27 2.14555 -0.00000 0.00000 -0.00000 -0.00000 2.14555 A28 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A29 2.02766 0.00000 -0.00000 0.00000 -0.00000 2.02766 A30 1.92877 0.00000 0.00000 -0.00000 0.00000 1.92877 A31 1.93231 0.00000 -0.00000 0.00000 0.00000 1.93231 A32 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A33 1.89904 -0.00000 -0.00000 -0.00000 -0.00000 1.89904 A34 1.89554 -0.00000 -0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 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0.00014 D114 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D115 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D119 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D120 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 D121 0.00062 0.00000 -0.00000 0.00000 -0.00000 0.00062 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D124 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.601652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779434 2.571809 2 9 0 -3.577807 -1.140211 1.742692 3 9 0 -7.049388 -1.128022 -1.421144 4 8 0 -0.882507 0.274777 -1.279513 5 7 0 -2.122602 2.064597 0.712736 6 7 0 1.551617 -1.020553 0.240176 7 7 0 -1.799616 2.771097 -0.407027 8 7 0 -3.447875 3.818550 0.735179 9 7 0 8.668369 0.996673 -1.656967 10 6 0 -1.573773 -0.217349 -0.145962 11 6 0 -0.893147 -1.575369 0.259522 12 6 0 -1.443534 0.809638 1.014995 13 6 0 -3.058534 -0.466842 -0.481552 14 6 0 -0.817719 -2.546384 -0.933257 15 6 0 0.479935 -1.401381 0.869935 16 6 0 -3.987574 -0.911357 0.464639 17 6 0 -3.547674 -0.258862 -1.777341 18 6 0 2.666125 -0.992167 1.062168 19 6 0 -5.327018 -1.141147 0.183685 20 6 0 -4.884568 -0.475331 -2.111667 21 6 0 -3.105494 2.705685 1.374061 22 6 0 2.426391 -1.373047 2.361350 23 6 0 -5.751933 -0.913071 -1.119513 24 6 0 3.961226 -0.571640 0.497034 25 6 0 -2.625636 3.807889 -0.346898 26 6 0 5.140508 -0.575929 1.265072 27 6 0 4.033306 -0.152281 -0.843797 28 6 0 6.350553 -0.174241 0.717584 29 6 0 5.238605 0.251378 -1.402783 30 6 0 6.408776 0.243734 -0.624369 31 6 0 7.654742 0.658788 -1.193866 32 1 0 -1.532598 -2.017241 1.027984 33 1 0 -0.385139 1.023936 1.175868 34 1 0 -1.874897 0.421360 1.936497 35 1 0 -0.168852 -2.144751 -1.712553 36 1 0 -1.810793 -2.717758 -1.355455 37 1 0 -0.414502 -3.508050 -0.604952 38 1 0 -1.073017 1.232093 -1.346807 39 1 0 -2.850952 0.074874 -2.536435 40 1 0 -6.007257 -1.483926 0.953533 41 1 0 -5.250435 -0.310819 -3.118515 42 1 0 -3.527349 2.336500 2.298007 43 1 0 3.115915 -1.435730 3.190012 44 1 0 -2.627059 4.576916 -1.106886 45 1 0 5.119626 -0.898212 2.300205 46 1 0 3.128926 -0.146637 -1.439791 47 1 0 7.251669 -0.183103 1.320693 48 1 0 5.280169 0.573174 -2.437610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466620 0.000000 3 F 8.799040 4.697008 0.000000 4 O 4.665268 4.289587 6.326004 0.000000 5 N 5.154361 3.667318 6.246558 2.951330 0.000000 6 N 2.575295 5.346294 8.760640 3.148380 4.820928 7 N 6.012895 4.804329 6.617527 2.798916 1.362839 8 N 7.242499 5.061746 6.487620 4.816474 2.198455 9 N 9.384148 12.887698 15.862466 9.585553 11.099595 10 C 3.910676 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741909 2.981035 6.412090 2.421899 1.458567 13 C 5.065633 2.381245 4.152940 2.433482 2.951352 14 C 3.921321 4.093423 6.409640 2.843069 5.066869 15 C 1.766412 4.158748 7.874927 3.047275 4.337156 16 C 5.270186 1.361507 3.602475 3.753722 3.520792 17 C 6.310398 3.628817 3.625509 2.763281 3.691853 18 C 2.552530 6.282652 10.028783 4.436373 5.691908 19 C 6.573870 2.343126 2.354190 4.888708 4.563438 20 C 7.452942 4.123806 2.364165 4.155916 4.696482 21 C 6.043747 3.892285 6.169666 4.229945 1.347004 22 C 1.723862 6.040476 10.205768 5.188450 5.935374 23 C 7.539157 3.601477 1.349286 5.014768 5.039414 24 C 3.997903 7.662372 11.190290 5.228221 6.633946 25 C 7.157464 5.454971 6.714671 4.048598 2.101175 26 C 4.722967 8.749603 12.494564 6.593582 7.747918 27 C 4.999982 8.099072 11.140534 4.953528 6.725514 28 C 6.100822 10.027775 13.603024 7.517125 8.763947 29 C 6.319826 9.463596 12.365188 6.122398 7.870868 30 C 6.794695 10.356163 13.551338 7.320723 8.825407 31 C 8.222057 11.748614 14.814041 8.546311 10.060213 32 H 2.777785 2.337278 6.101140 3.316702 4.136290 33 H 3.336007 3.898455 7.469111 2.614864 2.077558 34 H 3.494702 2.318613 6.360008 3.368834 2.063777 35 H 4.400017 4.956692 6.961353 2.559481 5.236199 36 H 4.789093 3.899937 5.474893 3.134127 5.219728 37 H 3.803906 4.596150 7.095944 3.870897 5.975643 38 H 5.272657 4.631070 6.425939 0.978405 2.456911 39 H 6.527120 4.507291 4.507515 2.344054 3.878996 40 H 6.968594 2.577429 2.617593 5.860255 5.266929 41 H 8.409204 5.207390 2.604827 4.775316 5.486750 42 H 5.952720 3.521141 6.183831 4.903523 2.135492 43 H 2.455603 6.854778 11.166505 6.236174 6.769878 44 H 8.089370 6.458294 7.225101 4.645607 3.142809 45 H 4.451788 8.718642 12.727378 7.086317 7.984245 46 H 4.934572 7.489703 10.225534 4.036691 6.091098 47 H 6.796939 10.879875 14.592147 8.551932 9.659126 48 H 7.142921 9.943558 12.487804 6.277643 8.182301 6 7 8 9 10 6 N 0.000000 7 N 5.101592 0.000000 8 N 6.975448 2.262421 0.000000 9 N 7.636525 10.690633 12.668414 0.000000 10 C 3.249970 3.008316 4.536204 10.423937 0.000000 11 C 2.507003 4.489736 5.987257 10.085182 1.572224 12 C 3.594562 2.448726 3.626187 10.460638 1.555469 13 C 4.699040 3.474863 4.471757 11.876183 1.542524 14 C 3.052680 5.432922 7.086169 10.151988 2.572131 15 C 1.300049 4.923064 6.534029 8.898671 2.579089 16 C 5.544813 4.371204 4.768280 12.973615 2.584747 17 C 5.536544 3.756876 4.790408 12.280984 2.561133 18 C 1.385137 6.021921 7.786586 6.883030 4.476233 19 C 6.879923 5.300675 5.332347 14.276873 3.879293 20 C 6.874075 4.791870 5.348461 13.640222 3.859004 21 C 6.071180 2.209495 1.328106 12.277284 3.633286 22 C 2.321392 6.534292 8.006505 7.792607 4.860409 23 C 7.429815 5.449912 5.580037 14.556136 4.346131 24 C 2.464491 6.721497 8.615408 5.408930 5.583474 25 C 6.411548 1.326975 1.359074 11.712120 4.165253 26 C 3.758756 7.884404 9.661913 4.843262 6.870311 27 C 2.843883 6.539104 8.615609 4.844084 5.650712 28 C 4.896320 8.738708 10.580731 3.518778 7.971356 29 C 4.232140 7.541689 9.630708 3.518999 6.943184 30 C 5.092922 8.591420 10.572665 2.595946 8.010154 31 C 6.490362 9.719355 11.703564 1.164503 9.329052 32 H 3.335627 5.005870 6.149023 10.970522 2.149293 33 H 2.967571 2.749341 4.169464 9.486395 2.168151 34 H 4.086272 3.319493 3.931708 11.153673 2.198923 35 H 2.834957 5.341287 7.232174 9.379131 2.853575 36 H 4.090519 5.570203 7.055077 11.122084 2.787669 37 H 3.281387 6.433148 8.042162 10.193027 3.518991 38 H 3.805474 1.944136 4.082203 9.749165 1.947734 39 H 5.319036 3.592952 5.007483 11.589562 2.725975 40 H 7.606587 6.136822 5.891890 15.110991 4.740135 41 H 7.619215 5.362697 5.928901 14.056271 4.728916 42 H 6.426536 3.239004 2.155278 12.890790 4.038760 43 H 3.364660 7.402603 8.758824 7.761413 5.882717 44 H 7.113900 2.106051 2.154545 11.862015 5.001776 45 H 4.121817 8.286666 9.904505 5.642994 7.158834 46 H 2.464533 5.819819 7.981699 5.660366 4.877948 47 H 5.861692 9.676676 11.438369 3.502195 8.946546 48 H 4.859280 7.686188 9.837571 3.502664 7.270014 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830850 4.512542 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487541 5.952374 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853455 5.853150 20 C 4.771170 4.823678 2.447805 4.713510 6.206885 21 C 4.946119 2.546769 3.675654 6.175910 5.475166 22 C 3.934203 4.642533 6.244013 4.770263 2.452308 23 C 5.093936 5.107460 2.803661 5.200854 6.559919 24 C 4.962743 5.602468 7.088416 5.365041 3.598182 25 C 5.687594 3.498804 4.298704 6.632433 6.185608 26 C 6.197984 6.732901 8.383728 6.649497 4.749573 27 C 5.245229 5.863119 7.108049 5.410376 4.138064 28 C 7.392169 7.861569 9.489702 7.728936 5.999436 29 C 6.610495 7.127994 8.378963 6.687824 5.526464 30 C 7.576838 8.041551 9.495013 7.752574 6.331706 31 C 8.953781 9.363785 10.795773 9.062210 7.744768 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169259 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163096 35 H 2.176667 4.218145 3.561040 1.090707 2.764556 36 H 2.180660 4.265728 2.717938 1.092620 3.454367 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809606 3.776347 39 H 3.791263 3.890161 2.135203 3.684456 4.987735 40 H 5.161795 5.108011 3.433496 5.623175 6.488256 41 H 5.656516 5.730080 3.432543 5.424212 7.066414 42 H 5.137816 2.884391 3.975482 6.451799 5.662991 43 H 4.967882 5.528196 7.248651 5.805891 3.511741 44 H 6.536370 4.482800 5.100658 7.351549 7.021487 45 H 6.385637 6.902433 8.649078 6.958722 4.881145 46 H 4.594127 5.277104 6.269403 4.646651 3.731805 47 H 8.330817 8.757028 10.470381 8.705194 6.895198 48 H 7.071109 7.562049 8.627964 7.012771 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871088 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762621 1.394961 8.206906 2.430580 0.000000 21 C 3.832506 4.349183 6.861703 4.598943 5.043240 22 C 6.704448 7.352525 1.374925 8.056758 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956123 7.852019 1.474281 9.310961 9.222943 25 C 4.978429 4.408490 7.282083 5.663209 5.153946 26 C 9.169248 9.210935 2.517339 10.538404 10.578972 27 C 8.162274 7.638987 2.491444 9.468327 9.013342 28 C 10.367458 10.208169 3.789822 11.729689 11.589791 29 C 9.484810 8.809049 3.773598 10.774432 10.173950 30 C 10.516857 10.035580 4.287108 11.844818 11.413533 31 C 11.864212 11.255073 5.718535 13.178145 12.623901 32 H 2.750863 3.875858 4.322178 3.984721 4.844647 33 H 4.150753 4.513164 3.658935 5.485816 5.770663 34 H 2.899294 4.129586 4.835638 4.175035 5.123457 35 H 4.565531 3.870041 4.130934 5.586557 5.018390 36 H 3.363659 3.039887 5.372649 4.149517 3.879230 37 H 4.544633 4.663527 4.312681 5.509718 5.607947 38 H 4.046031 2.921000 4.973095 5.105997 4.245967 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874016 8.687990 1.082999 3.416599 41 H 3.846356 2.168142 8.978545 3.405853 1.083820 42 H 3.757874 4.831644 7.139078 4.450078 5.403116 43 H 7.626414 8.394226 2.219636 8.967045 9.645616 44 H 5.868717 4.968078 7.983563 6.453805 5.624157 45 H 9.290348 9.599856 2.749769 10.661661 10.941999 46 H 7.406499 6.686070 2.681212 8.667624 8.048326 47 H 11.295298 11.235184 4.663543 12.666254 12.615654 48 H 9.824355 8.891516 4.640254 11.059950 10.223868 21 22 23 24 25 21 C 0.000000 22 C 6.943525 0.000000 23 C 5.130005 8.900167 0.000000 24 C 7.838914 2.544336 9.852678 0.000000 25 C 2.099242 7.726557 5.714730 7.954825 0.000000 26 C 8.875664 3.033753 11.155501 1.407340 9.062522 27 C 8.003082 3.787534 9.818642 1.406729 7.763463 28 C 9.906652 4.420198 12.263399 2.432170 9.877370 29 C 9.130086 4.971519 11.055683 2.432768 8.695398 30 C 10.028772 5.233344 12.225638 2.812985 9.716007 31 C 11.250187 6.641052 13.498712 4.244427 10.785192 32 H 4.989970 4.226872 4.861453 5.705591 6.084174 33 H 3.204355 3.880154 6.150062 4.679483 3.884461 34 H 2.654965 4.679901 5.113836 6.092490 4.152840 35 H 6.455833 4.891575 5.748003 4.941103 6.582911 36 H 6.208079 5.794534 4.341100 6.430688 6.653211 37 H 7.054674 4.629024 5.957085 5.383667 7.647135 38 H 3.702102 5.725648 5.152248 5.656572 3.169411 39 H 4.719951 7.344054 3.376299 7.485031 4.333617 40 H 5.113698 8.551062 2.165314 10.020544 6.413251 41 H 5.820937 9.491623 2.147142 9.899239 5.615619 42 H 1.080711 7.015110 5.214205 8.232832 3.158100 43 H 7.691224 1.079839 9.873394 2.951835 8.542288 44 H 3.144123 8.542136 6.317038 8.513853 1.081197 45 H 9.027647 2.735456 11.396731 2.167940 9.441590 46 H 7.410904 4.055405 8.919622 2.150498 7.067367 47 H 10.752616 5.077621 13.250703 3.414145 10.782858 48 H 9.454934 5.912854 11.209531 3.415018 8.794100 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727625 2.459367 2.459135 1.431443 32 H 6.831101 6.161244 8.101670 7.543504 8.420671 33 H 5.753286 4.998518 6.856762 6.234804 7.071552 34 H 7.117676 6.554842 8.336577 7.860127 8.672302 35 H 6.286236 4.731046 7.231259 5.922667 7.081963 36 H 7.731442 6.402887 8.796280 7.649316 8.767340 37 H 6.553813 5.576847 7.656980 6.835748 7.786744 38 H 6.978449 5.314512 7.832552 6.387606 7.581292 39 H 8.873469 7.092928 9.763114 8.170512 9.456589 40 H 11.189020 10.286718 12.429256 11.620366 12.634574 41 H 11.280861 9.559671 12.219543 10.643297 11.935891 42 H 9.202225 8.557362 10.313801 9.740920 10.566292 43 H 2.922949 4.331335 4.262293 5.333471 5.311595 44 H 9.618373 8.172819 10.319869 8.981453 10.032727 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389795 3.253812 0.000000 34 H 10.033423 2.624756 1.777929 0.000000 35 H 8.326914 3.063757 4.293057 4.776095 0.000000 36 H 10.051047 2.499779 4.737126 4.549189 1.775339 37 H 9.100663 2.477726 4.869402 4.902242 1.773615 38 H 8.747905 4.050805 2.623051 3.475685 3.514877 39 H 10.607218 4.338212 4.556550 4.591280 3.577594 40 H 13.994740 4.506943 6.160115 4.655398 6.452261 41 H 13.083884 5.824744 6.625285 6.122376 5.582341 42 H 11.834148 4.954498 3.585457 2.555200 6.888084 43 H 6.648786 5.159573 4.729071 5.470675 5.943698 44 H 11.003396 7.017010 4.781302 5.205437 7.182647 45 H 4.589074 6.864609 5.938116 7.127194 6.754560 46 H 4.603499 5.596327 4.534376 6.063018 3.865514 47 H 2.682212 8.978479 7.732965 9.167267 8.253046 48 H 2.681945 8.070588 6.734695 8.387540 6.132263 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018173 4.842825 0.000000 39 H 3.205532 4.743866 2.432165 0.000000 40 H 4.946117 6.148566 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792739 2.499018 4.304710 42 H 6.468375 7.230197 4.530798 5.379990 4.749022 43 H 6.824758 5.582124 6.726601 8.406999 9.393424 44 H 7.344409 8.397263 3.696005 4.728861 7.239121 45 H 8.043961 6.773312 7.495847 9.373905 11.223373 46 H 5.569435 4.954991 4.423332 6.083637 9.538667 47 H 9.783377 8.575171 8.855435 10.816975 13.327642 48 H 7.891960 7.241843 6.479737 8.146975 11.964008 41 42 43 44 45 41 H 0.000000 42 H 6.270250 0.000000 43 H 10.538442 7.691446 0.000000 44 H 5.900738 4.174122 9.359327 0.000000 45 H 11.715192 9.232201 2.257330 10.079505 0.000000 46 H 8.547442 8.027645 4.805935 7.453465 4.302943 47 H 13.267459 11.112639 4.708279 11.231214 2.452842 48 H 10.589556 10.154199 6.355299 8.962423 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690295 0.0620678 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1923511856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1481 489. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003351 -0.000002378 2 9 0.000000434 -0.000002885 -0.000000827 3 9 -0.000000061 0.000000837 -0.000000208 4 8 -0.000000268 0.000001543 0.000000616 5 7 -0.000000133 -0.000001299 0.000003165 6 7 0.000000208 -0.000000134 -0.000001491 7 7 -0.000000539 0.000000177 0.000004248 8 7 -0.000000491 -0.000001410 0.000005767 9 7 -0.000000413 0.000003502 0.000000002 10 6 0.000000033 -0.000000042 0.000000150 11 6 0.000000227 -0.000000463 -0.000001835 12 6 -0.000000001 -0.000001506 0.000001469 13 6 -0.000000027 0.000000159 0.000000019 14 6 0.000000224 0.000001092 -0.000003169 15 6 0.000000354 -0.000001124 -0.000001844 16 6 0.000000136 -0.000001268 -0.000000385 17 6 -0.000000282 0.000001836 0.000000329 18 6 0.000000293 -0.000001023 -0.000001634 19 6 0.000000222 -0.000001047 -0.000000528 20 6 -0.000000331 0.000002076 0.000000308 21 6 -0.000000098 -0.000002414 0.000004261 22 6 0.000000586 -0.000002847 -0.000002130 23 6 -0.000000059 0.000000633 -0.000000117 24 6 0.000000140 -0.000000094 -0.000001312 25 6 -0.000000634 0.000000058 0.000005688 26 6 0.000000323 -0.000000945 -0.000001503 27 6 -0.000000116 0.000001726 -0.000000780 28 6 0.000000143 -0.000000040 -0.000001168 29 6 -0.000000267 0.000002641 -0.000000398 30 6 -0.000000155 0.000001779 -0.000000631 31 6 -0.000000385 0.000002697 -0.000000238 32 1 0.000000461 -0.000001623 -0.000002329 33 1 0.000000017 -0.000001652 0.000001570 34 1 0.000000257 -0.000002895 0.000000996 35 1 0.000000027 0.000002258 -0.000002727 36 1 0.000000164 0.000001531 -0.000003210 37 1 0.000000408 0.000000737 -0.000004506 38 1 -0.000000408 0.000001626 0.000001947 39 1 -0.000000430 0.000002958 0.000000701 40 1 0.000000376 -0.000002187 -0.000000865 41 1 -0.000000487 0.000003382 0.000000581 42 1 -0.000000002 -0.000003630 0.000003886 43 1 0.000000730 -0.000003826 -0.000002328 44 1 -0.000000880 0.000001086 0.000006686 45 1 0.000000519 -0.000002344 -0.000001940 46 1 -0.000000220 0.000002389 -0.000000588 47 1 0.000000232 -0.000000719 -0.000001335 48 1 -0.000000509 0.000004046 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006686 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000021 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 21 44 DE= -4.37D-11 DEPred=-8.60D-12 R= 5.08D+00 Trust test= 5.08D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00043 0.00234 0.00271 0.00322 0.00523 Eigenvalues --- 0.00710 0.00963 0.01400 0.01424 0.01473 Eigenvalues --- 0.01740 0.01754 0.01893 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02130 Eigenvalues --- 0.02132 0.02143 0.02162 0.02167 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02263 0.02402 Eigenvalues --- 0.02445 0.02580 0.02919 0.03757 0.04284 Eigenvalues --- 0.04788 0.04905 0.05307 0.05504 0.05591 Eigenvalues --- 0.05619 0.05785 0.05875 0.06391 0.07111 Eigenvalues --- 0.07954 0.08323 0.08365 0.09408 0.12632 Eigenvalues --- 0.14163 0.14977 0.15650 0.15974 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16022 Eigenvalues --- 0.16028 0.16060 0.16135 0.16362 0.17080 Eigenvalues --- 0.17854 0.18890 0.19455 0.19990 0.21982 Eigenvalues --- 0.22434 0.22747 0.22975 0.23929 0.23998 Eigenvalues --- 0.24214 0.24332 0.24846 0.24939 0.24995 Eigenvalues --- 0.25097 0.25569 0.25774 0.26116 0.26297 Eigenvalues --- 0.27177 0.28001 0.28536 0.28826 0.30422 Eigenvalues --- 0.31291 0.31783 0.33463 0.34284 0.34432 Eigenvalues --- 0.34540 0.34673 0.34699 0.34833 0.35106 Eigenvalues --- 0.35341 0.35436 0.35460 0.35538 0.35617 Eigenvalues --- 0.35653 0.35664 0.35748 0.35929 0.36108 Eigenvalues --- 0.36375 0.40680 0.41073 0.41342 0.41469 Eigenvalues --- 0.42027 0.42565 0.43878 0.44288 0.45199 Eigenvalues --- 0.45690 0.46159 0.46269 0.46910 0.47107 Eigenvalues --- 0.47172 0.48105 0.48771 0.49477 0.50513 Eigenvalues --- 0.51260 0.53117 0.53690 0.54863 0.59372 Eigenvalues --- 0.62860 0.63313 1.25481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.33862615D-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: 0.63563 0.36437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 -0.00000 0.00000 0.00000 3.33803 R2 3.25763 0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 -0.00000 -0.00000 -0.00000 -0.00000 2.57288 R4 2.54978 -0.00000 0.00000 -0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 0.00000 0.00000 2.67580 R6 1.84892 -0.00000 0.00000 0.00000 0.00000 1.84892 R7 2.57539 -0.00000 0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 -0.00000 -0.00000 -0.00000 -0.00000 2.75629 R9 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 0.00000 -0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 0.00000 0.00000 0.00000 0.00000 2.50762 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.078729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779440 2.571809 2 9 0 -3.577807 -1.140208 1.742694 3 9 0 -7.049390 -1.128021 -1.421140 4 8 0 -0.882507 0.274772 -1.279515 5 7 0 -2.122598 2.064597 0.712732 6 7 0 1.551616 -1.020555 0.240177 7 7 0 -1.799612 2.771094 -0.407033 8 7 0 -3.447866 3.818554 0.735173 9 7 0 8.668364 0.996685 -1.656963 10 6 0 -1.573773 -0.217351 -0.145963 11 6 0 -0.893148 -1.575371 0.259522 12 6 0 -1.443532 0.809637 1.014992 13 6 0 -3.058534 -0.466843 -0.481551 14 6 0 -0.817721 -2.546388 -0.933255 15 6 0 0.479934 -1.401384 0.869936 16 6 0 -3.987575 -0.911356 0.464641 17 6 0 -3.547675 -0.258866 -1.777340 18 6 0 2.666124 -0.992169 1.062168 19 6 0 -5.327018 -1.141145 0.183688 20 6 0 -4.884569 -0.475333 -2.111666 21 6 0 -3.105487 2.705689 1.374057 22 6 0 2.426391 -1.373052 2.361350 23 6 0 -5.751935 -0.913070 -1.119510 24 6 0 3.961225 -0.571640 0.497036 25 6 0 -2.625629 3.807888 -0.346905 26 6 0 5.140509 -0.575938 1.265070 27 6 0 4.033301 -0.152269 -0.843792 28 6 0 6.350552 -0.174247 0.717582 29 6 0 5.238600 0.251393 -1.402778 30 6 0 6.408773 0.243740 -0.624367 31 6 0 7.654738 0.658798 -1.193863 32 1 0 -1.532599 -2.017243 1.027985 33 1 0 -0.385136 1.023934 1.175865 34 1 0 -1.874895 0.421362 1.936495 35 1 0 -0.168853 -2.144756 -1.712552 36 1 0 -1.810795 -2.717762 -1.355453 37 1 0 -0.414504 -3.508054 -0.604949 38 1 0 -1.073015 1.232088 -1.346811 39 1 0 -2.850953 0.074868 -2.536435 40 1 0 -6.007257 -1.483922 0.953537 41 1 0 -5.250437 -0.310822 -3.118514 42 1 0 -3.527341 2.336506 2.298004 43 1 0 3.115915 -1.435735 3.190012 44 1 0 -2.627050 4.576914 -1.106895 45 1 0 5.119628 -0.898231 2.300200 46 1 0 3.128920 -0.146618 -1.439784 47 1 0 7.251670 -0.183116 1.320690 48 1 0 5.280161 0.573198 -2.437602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466621 0.000000 3 F 8.799040 4.697008 0.000000 4 O 4.665270 4.289587 6.326004 0.000000 5 N 5.154365 3.667319 6.246559 2.951330 0.000000 6 N 2.575295 5.346293 8.760640 3.148379 4.820925 7 N 6.012898 4.804330 6.617528 2.798916 1.362839 8 N 7.242503 5.061749 6.487624 4.816475 2.198455 9 N 9.384148 12.887695 15.862464 9.585550 11.099583 10 C 3.910678 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406611 3.868632 12 C 3.741912 2.981035 6.412090 2.421899 1.458567 13 C 5.065634 2.381245 4.152940 2.433482 2.951352 14 C 3.921320 4.093424 6.409641 2.843068 5.066869 15 C 1.766412 4.158748 7.874927 3.047275 4.337155 16 C 5.270187 1.361507 3.602475 3.753722 3.520793 17 C 6.310399 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028783 4.436373 5.691905 19 C 6.573870 2.343126 2.354190 4.888708 4.563439 20 C 7.452942 4.123806 2.364165 4.155916 4.696483 21 C 6.043750 3.892287 6.169669 4.229946 1.347004 22 C 1.723862 6.040475 10.205768 5.188452 5.935375 23 C 7.539157 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662371 11.190290 5.228220 6.633941 25 C 7.157467 5.454972 6.714674 4.048598 2.101175 26 C 4.722967 8.749603 12.494565 6.593583 7.747917 27 C 4.999982 8.099068 11.140532 4.953523 6.725500 28 C 6.100823 10.027774 13.603024 7.517125 8.763944 29 C 6.319826 9.463592 12.365186 6.122393 7.870853 30 C 6.794695 10.356161 13.551337 7.320720 8.825398 31 C 8.222057 11.748611 14.814039 8.546307 10.060203 32 H 2.777785 2.337279 6.101140 3.316701 4.136290 33 H 3.336011 3.898455 7.469111 2.614864 2.077558 34 H 3.494705 2.318613 6.360007 3.368834 2.063777 35 H 4.400016 4.956693 6.961355 2.559480 5.236198 36 H 4.789092 3.899938 5.474894 3.134125 5.219728 37 H 3.803903 4.596151 7.095945 3.870896 5.975643 38 H 5.272659 4.631070 6.425939 0.978405 2.456911 39 H 6.527121 4.507291 4.507515 2.344054 3.878996 40 H 6.968595 2.577429 2.617593 5.860255 5.266930 41 H 8.409204 5.207390 2.604827 4.775316 5.486751 42 H 5.952723 3.521144 6.183834 4.903524 2.135492 43 H 2.455603 6.854778 11.166505 6.236176 6.769879 44 H 8.089373 6.458295 7.225104 4.645607 3.142809 45 H 4.451789 8.718643 12.727379 7.086320 7.984250 46 H 4.934572 7.489698 10.225531 4.036682 6.091079 47 H 6.796939 10.879875 14.592148 8.551933 9.659126 48 H 7.142921 9.943552 12.487801 6.277635 8.182281 6 7 8 9 10 6 N 0.000000 7 N 5.101588 0.000000 8 N 6.975443 2.262421 0.000000 9 N 7.636525 10.690620 12.668397 0.000000 10 C 3.249969 3.008316 4.536205 10.423933 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594559 2.448726 3.626187 10.460630 1.555469 13 C 4.699039 3.474864 4.471759 11.876180 1.542524 14 C 3.052681 5.432921 7.086170 10.151991 2.572131 15 C 1.300049 4.923063 6.534029 8.898671 2.579089 16 C 5.544812 4.371205 4.768283 12.973612 2.584747 17 C 5.536543 3.756877 4.790411 12.280982 2.561133 18 C 1.385137 6.021918 7.786582 6.883030 4.476232 19 C 6.879923 5.300675 5.332350 14.276871 3.879293 20 C 6.874075 4.791871 5.348465 13.640220 3.859004 21 C 6.071176 2.209495 1.328106 12.277269 3.633286 22 C 2.321392 6.534293 8.006505 7.792607 4.860409 23 C 7.429815 5.449913 5.580040 14.556134 4.346131 24 C 2.464491 6.721491 8.615401 5.408930 5.583473 25 C 6.411544 1.326975 1.359074 11.712104 4.165253 26 C 3.758756 7.884404 9.661911 4.843262 6.870312 27 C 2.843884 6.539089 8.615592 4.844084 5.650707 28 C 4.896320 8.738705 10.580726 3.518778 7.971355 29 C 4.232140 7.541672 9.630689 3.518999 6.943179 30 C 5.092922 8.591410 10.572652 2.595946 8.010151 31 C 6.490362 9.719343 11.703549 1.164503 9.329049 32 H 3.335627 5.005870 6.149025 10.970523 2.149293 33 H 2.967567 2.749341 4.169464 9.486386 2.168151 34 H 4.086269 3.319493 3.931708 11.153666 2.198923 35 H 2.834958 5.341286 7.232175 9.379134 2.853575 36 H 4.090520 5.570203 7.055079 11.122086 2.787669 37 H 3.281389 6.433148 8.042163 10.193032 3.518991 38 H 3.805472 1.944136 4.082203 9.749158 1.947734 39 H 5.319036 3.592952 5.007485 11.589559 2.725975 40 H 7.606586 6.136822 5.891894 15.110989 4.740135 41 H 7.619215 5.362698 5.928904 14.056270 4.728916 42 H 6.426532 3.239004 2.155278 12.890777 4.038761 43 H 3.364660 7.402604 8.758825 7.761413 5.882717 44 H 7.113896 2.106051 2.154545 11.861998 5.001776 45 H 4.121817 8.286672 9.904511 5.642994 7.158836 46 H 2.464533 5.819797 7.981675 5.660366 4.877940 47 H 5.861692 9.676677 11.438368 3.502195 8.946546 48 H 4.859280 7.686166 9.837545 3.502664 7.270007 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830851 4.512542 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487539 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853456 5.853150 20 C 4.771170 4.823679 2.447805 4.713511 6.206885 21 C 4.946120 2.546769 3.675656 6.175911 5.475165 22 C 3.934203 4.642533 6.244014 4.770262 2.452308 23 C 5.093936 5.107461 2.803661 5.200854 6.559919 24 C 4.962743 5.602464 7.088415 5.365042 3.598182 25 C 5.687594 3.498804 4.298705 6.632433 6.185608 26 C 6.197984 6.732901 8.383728 6.649497 4.749573 27 C 5.245229 5.863109 7.108045 5.410381 4.138064 28 C 7.392169 7.861567 9.489702 7.728936 5.999436 29 C 6.610495 7.127983 8.378960 6.687829 5.526464 30 C 7.576838 8.041544 9.495011 7.752576 6.331706 31 C 8.953781 9.363777 10.795771 9.062212 7.744768 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163096 35 H 2.176667 4.218144 3.561041 1.090707 2.764556 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791263 3.890161 2.135203 3.684455 4.987735 40 H 5.161796 5.108011 3.433496 5.623176 6.488255 41 H 5.656516 5.730080 3.432543 5.424213 7.066414 42 H 5.137817 2.884391 3.975484 6.451801 5.662991 43 H 4.967882 5.528197 7.248652 5.805891 3.511741 44 H 6.536370 4.482800 5.100659 7.351549 7.021486 45 H 6.385637 6.902438 8.649080 6.958719 4.881145 46 H 4.594127 5.277089 6.269398 4.646659 3.731805 47 H 8.330817 8.757028 10.470381 8.705193 6.895198 48 H 7.071109 7.562035 8.627959 7.012777 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871088 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832509 4.349186 6.861700 4.598946 5.043242 22 C 6.704448 7.352526 1.374925 8.056758 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956121 7.852018 1.474281 9.310960 9.222942 25 C 4.978430 4.408492 7.282080 5.663211 5.153948 26 C 9.169248 9.210936 2.517340 10.538405 10.578972 27 C 8.162271 7.638984 2.491444 9.468325 9.013340 28 C 10.367458 10.208169 3.789822 11.729688 11.589791 29 C 9.484806 8.809046 3.773598 10.774430 10.173948 30 C 10.516855 10.035578 4.287108 11.844816 11.413532 31 C 11.864210 11.255071 5.718535 13.178143 12.623900 32 H 2.750863 3.875857 4.322178 3.984721 4.844646 33 H 4.150753 4.513164 3.658932 5.485816 5.770664 34 H 2.899294 4.129585 4.835636 4.175034 5.123457 35 H 4.565532 3.870041 4.130935 5.586558 5.018391 36 H 3.363661 3.039887 5.372650 4.149519 3.879231 37 H 4.544634 4.663527 4.312682 5.509719 5.607947 38 H 4.046031 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874016 8.687990 1.082999 3.416599 41 H 3.846357 2.168142 8.978545 3.405853 1.083820 42 H 3.757877 4.831646 7.139074 4.450081 5.403119 43 H 7.626414 8.394227 2.219636 8.967044 9.645616 44 H 5.868719 4.968080 7.983560 6.453808 5.624159 45 H 9.290350 9.599858 2.749769 10.661663 10.942001 46 H 7.406494 6.686065 2.681212 8.667620 8.048322 47 H 11.295299 11.235185 4.663543 12.666254 12.615655 48 H 9.824350 8.891511 4.640254 11.059946 10.223864 21 22 23 24 25 21 C 0.000000 22 C 6.943525 0.000000 23 C 5.130008 8.900168 0.000000 24 C 7.838907 2.544336 9.852678 0.000000 25 C 2.099242 7.726557 5.714732 7.954819 0.000000 26 C 8.875663 3.033753 11.155501 1.407340 9.062521 27 C 8.003066 3.787534 9.818639 1.406729 7.763446 28 C 9.906647 4.420198 12.263399 2.432170 9.877366 29 C 9.130069 4.971519 11.055681 2.432768 8.695379 30 C 10.028760 5.233344 12.225637 2.812985 9.715995 31 C 11.250174 6.641052 13.498710 4.244427 10.785177 32 H 4.989972 4.226872 4.861453 5.705592 6.084175 33 H 3.204355 3.880154 6.150062 4.679478 3.884461 34 H 2.654966 4.679902 5.113836 6.092486 4.152840 35 H 6.455833 4.891574 5.748004 4.941104 6.582911 36 H 6.208080 5.794534 4.341101 6.430689 6.653212 37 H 7.054675 4.629022 5.957086 5.383669 7.647135 38 H 3.702103 5.725649 5.152248 5.656569 3.169411 39 H 4.719952 7.344055 3.376299 7.485031 4.333619 40 H 5.113701 8.551062 2.165314 10.020543 6.413253 41 H 5.820939 9.491624 2.147142 9.899239 5.615622 42 H 1.080711 7.015109 5.214208 8.232826 3.158100 43 H 7.691224 1.079839 9.873394 2.951835 8.542288 44 H 3.144123 8.542136 6.317040 8.513846 1.081197 45 H 9.027652 2.735456 11.396733 2.167940 9.441596 46 H 7.410883 4.055405 8.919619 2.150498 7.067343 47 H 10.752615 5.077621 13.250703 3.414145 10.782857 48 H 9.454912 5.912854 11.209528 3.415018 8.794075 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727625 2.459368 2.459135 1.431443 32 H 6.831101 6.161244 8.101670 7.543505 8.420671 33 H 5.753286 4.998505 6.856760 6.234792 7.071544 34 H 7.117676 6.554833 8.336575 7.860117 8.672296 35 H 6.286235 4.731052 7.231259 5.922672 7.081965 36 H 7.731441 6.402891 8.796280 7.649320 8.767342 37 H 6.553812 5.576855 7.656980 6.835756 7.786748 38 H 6.978450 5.314503 7.832551 6.387596 7.581287 39 H 8.873469 7.092925 9.763114 8.170509 9.456588 40 H 11.189020 10.286715 12.429255 11.620363 12.634572 41 H 11.280862 9.559670 12.219543 10.643295 11.935891 42 H 9.202223 8.557348 10.313796 9.740904 10.566281 43 H 2.922950 4.331335 4.262293 5.333471 5.311595 44 H 9.618372 8.172801 10.319864 8.981433 10.032713 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389786 3.253812 0.000000 34 H 10.033416 2.624757 1.777929 0.000000 35 H 8.326916 3.063757 4.293055 4.776095 0.000000 36 H 10.051049 2.499780 4.737126 4.549190 1.775339 37 H 9.100667 2.477726 4.869402 4.902243 1.773615 38 H 8.747899 4.050806 2.623052 3.475685 3.514876 39 H 10.607216 4.338211 4.556551 4.591280 3.577594 40 H 13.994738 4.506943 6.160115 4.655398 6.452263 41 H 13.083883 5.824743 6.625286 6.122376 5.582341 42 H 11.834135 4.954500 3.585456 2.555200 6.888085 43 H 6.648786 5.159573 4.729071 5.470676 5.943698 44 H 11.003380 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864609 5.938121 7.127199 6.754557 46 H 4.603499 5.596328 4.534358 6.063005 3.865523 47 H 2.682212 8.978479 7.732965 9.167268 8.253045 48 H 2.681945 8.070588 6.734679 8.387527 6.132270 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205531 4.743865 2.432165 0.000000 40 H 4.946119 6.148567 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499019 4.304710 42 H 6.468377 7.230198 4.530799 5.379992 4.749026 43 H 6.824758 5.582122 6.726603 8.406999 9.393424 44 H 7.344410 8.397263 3.696004 4.728862 7.239124 45 H 8.043958 6.773307 7.495851 9.373907 11.223374 46 H 5.569441 4.955003 4.423317 6.083633 9.538664 47 H 9.783376 8.575169 8.855436 10.816976 13.327642 48 H 7.891966 7.241854 6.479723 8.146970 11.964004 41 42 43 44 45 41 H 0.000000 42 H 6.270253 0.000000 43 H 10.538442 7.691445 0.000000 44 H 5.900740 4.174122 9.359328 0.000000 45 H 11.715193 9.232205 2.257331 10.079511 0.000000 46 H 8.547439 8.027626 4.805934 7.453440 4.302943 47 H 13.267460 11.112638 4.708279 11.231214 2.452842 48 H 10.589553 10.154178 6.355299 8.962395 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690293 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1924256358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2033 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1637 723. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003353 -0.000002365 2 9 0.000000457 -0.000002876 -0.000000852 3 9 -0.000000009 0.000000850 -0.000000201 4 8 -0.000000293 0.000001609 0.000000625 5 7 0.000000024 -0.000001212 0.000002856 6 7 0.000000285 -0.000000090 -0.000001511 7 7 -0.000000653 0.000000007 0.000004608 8 7 -0.000000650 -0.000001166 0.000005714 9 7 -0.000000459 0.000003481 0.000000023 10 6 0.000000062 0.000000029 0.000000156 11 6 0.000000255 -0.000000515 -0.000001853 12 6 -0.000000105 -0.000001340 0.000001452 13 6 0.000000038 0.000000134 0.000000095 14 6 0.000000215 0.000001078 -0.000003162 15 6 0.000000313 -0.000001121 -0.000001798 16 6 0.000000066 -0.000001288 -0.000000355 17 6 -0.000000287 0.000001863 0.000000277 18 6 0.000000306 -0.000001066 -0.000001602 19 6 0.000000231 -0.000001032 -0.000000596 20 6 -0.000000386 0.000002062 0.000000316 21 6 0.000000071 -0.000002654 0.000004244 22 6 0.000000595 -0.000002795 -0.000002189 23 6 -0.000000081 0.000000599 -0.000000061 24 6 0.000000102 -0.000000101 -0.000001319 25 6 -0.000000544 -0.000000027 0.000005624 26 6 0.000000253 -0.000000944 -0.000001514 27 6 -0.000000135 0.000001693 -0.000000711 28 6 0.000000151 -0.000000045 -0.000001103 29 6 -0.000000360 0.000002629 -0.000000452 30 6 -0.000000202 0.000001749 -0.000000586 31 6 -0.000000173 0.000002768 -0.000000334 32 1 0.000000450 -0.000001633 -0.000002315 33 1 0.000000003 -0.000001696 0.000001559 34 1 0.000000267 -0.000002919 0.000000998 35 1 0.000000031 0.000002263 -0.000002729 36 1 0.000000150 0.000001528 -0.000003219 37 1 0.000000410 0.000000729 -0.000004504 38 1 -0.000000405 0.000001599 0.000001950 39 1 -0.000000422 0.000002969 0.000000689 40 1 0.000000391 -0.000002184 -0.000000878 41 1 -0.000000474 0.000003386 0.000000581 42 1 -0.000000056 -0.000003636 0.000003958 43 1 0.000000717 -0.000003829 -0.000002336 44 1 -0.000000899 0.000001125 0.000006681 45 1 0.000000509 -0.000002331 -0.000001927 46 1 -0.000000216 0.000002372 -0.000000597 47 1 0.000000243 -0.000000699 -0.000001335 48 1 -0.000000489 0.000004030 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006681 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 0.000000473 RMS 0.000000049 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 21 45 DE= 5.05D-11 DEPred=-2.08D-12 R=-2.43D+01 Trust test=-2.43D+01 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00236 0.00291 0.00328 0.00529 Eigenvalues --- 0.00707 0.00962 0.01407 0.01419 0.01472 Eigenvalues --- 0.01739 0.01748 0.01895 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02119 0.02130 Eigenvalues --- 0.02131 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02263 0.02404 Eigenvalues --- 0.02445 0.02581 0.02916 0.03754 0.04409 Eigenvalues --- 0.04795 0.04927 0.05308 0.05505 0.05619 Eigenvalues --- 0.05632 0.05807 0.05862 0.06408 0.07114 Eigenvalues --- 0.07911 0.08344 0.08370 0.09408 0.12672 Eigenvalues --- 0.14261 0.15036 0.15764 0.15976 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16007 0.16023 Eigenvalues --- 0.16028 0.16063 0.16135 0.16408 0.17096 Eigenvalues --- 0.17849 0.18899 0.19527 0.20035 0.21989 Eigenvalues --- 0.22437 0.22760 0.23035 0.23960 0.24014 Eigenvalues --- 0.24212 0.24339 0.24851 0.24980 0.24997 Eigenvalues --- 0.25097 0.25581 0.25781 0.26126 0.26308 Eigenvalues --- 0.27272 0.27993 0.28580 0.28868 0.30516 Eigenvalues --- 0.31422 0.31784 0.33096 0.34294 0.34431 Eigenvalues --- 0.34540 0.34646 0.34700 0.34833 0.35105 Eigenvalues --- 0.35313 0.35436 0.35467 0.35537 0.35622 Eigenvalues --- 0.35657 0.35668 0.35744 0.35954 0.36103 Eigenvalues --- 0.36233 0.40704 0.41149 0.41331 0.41506 Eigenvalues --- 0.42028 0.42569 0.43871 0.44218 0.45196 Eigenvalues --- 0.45736 0.46186 0.46273 0.46887 0.47102 Eigenvalues --- 0.47176 0.48138 0.48730 0.49579 0.50479 Eigenvalues --- 0.51263 0.53063 0.53708 0.54883 0.59329 Eigenvalues --- 0.62452 0.63424 1.25565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.81857253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46307 0.53693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 -0.00000 0.00000 0.00000 3.33803 R2 3.25763 0.00000 -0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 -0.00000 0.00000 -0.00000 -0.00000 2.57288 R4 2.54978 -0.00000 -0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 0.00000 -0.00000 0.00000 -0.00000 2.67580 R6 1.84892 -0.00000 -0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 -0.00000 0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 -0.00000 0.00000 -0.00000 -0.00000 2.75629 R9 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 0.00000 0.00000 0.00000 0.00000 2.45674 R11 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 0.00000 -0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 0.00000 -0.00000 0.00000 0.00000 2.50976 R14 2.56828 0.00000 0.00000 0.00000 0.00000 2.56828 R15 2.20059 -0.00000 -0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85857 0.00000 -0.00000 0.00000 0.00000 2.85857 R21 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 0.00000 -0.00000 0.00000 2.05798 R24 2.64291 0.00000 -0.00000 0.00000 0.00000 2.64291 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06114 0.00000 -0.00000 0.00000 0.00000 2.06114 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59823 -0.00000 -0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 -0.00000 -0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 -0.00000 0.00000 -0.00000 -0.00000 2.62414 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65949 0.00000 -0.00000 0.00000 0.00000 2.65949 R41 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R42 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R45 2.62404 0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 0.00000 -0.00000 0.00000 -0.00000 2.65836 R48 2.04914 0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 0.00000 -0.00000 0.00000 0.00000 2.65591 R50 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0.00000 1.92916 A55 2.14360 0.00000 -0.00000 0.00000 0.00000 2.14360 A56 2.21041 -0.00000 0.00000 -0.00000 -0.00000 2.21041 A57 1.92705 0.00000 -0.00000 0.00000 0.00000 1.92705 A58 2.10396 -0.00000 -0.00000 -0.00000 -0.00000 2.10396 A59 2.25217 -0.00000 0.00000 -0.00000 0.00000 2.25217 A60 2.06866 -0.00000 0.00000 0.00000 0.00000 2.06866 A61 2.08417 -0.00000 0.00000 -0.00000 -0.00000 2.08417 A62 2.13035 0.00000 -0.00000 0.00000 0.00000 2.13035 A63 2.12474 0.00000 -0.00000 0.00000 0.00000 2.12474 A64 2.08911 -0.00000 0.00000 -0.00000 0.00000 2.08911 A65 2.06934 0.00000 -0.00000 -0.00000 -0.00000 2.06934 A66 2.00293 -0.00000 0.00000 -0.00000 -0.00000 2.00293 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15709 -0.00000 -0.00000 -0.00000 -0.00000 2.15709 A69 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10103 -0.00000 -0.00000 0.00000 -0.00000 2.10103 A71 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 A72 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A73 2.07516 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-3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D102 0.00580 -0.00000 -0.00000 -0.00000 -0.00000 0.00580 D103 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D104 -3.13631 -0.00000 -0.00000 0.00000 -0.00000 -3.13631 D105 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D106 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D107 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D108 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D109 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D110 -3.14094 -0.00000 -0.00000 0.00000 0.00000 -3.14094 D111 3.13709 -0.00000 0.00000 -0.00000 0.00000 3.13709 D112 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D113 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D114 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D115 3.14015 0.00000 0.00000 -0.00000 0.00000 3.14015 D116 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D119 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D120 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 D121 0.00062 0.00000 -0.00000 -0.00000 -0.00000 0.00062 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D124 -0.00052 0.00000 0.00000 -0.00000 0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.362304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779434 2.571811 2 9 0 -3.577809 -1.140212 1.742691 3 9 0 -7.049387 -1.128024 -1.421147 4 8 0 -0.882506 0.274776 -1.279511 5 7 0 -2.122602 2.064598 0.712736 6 7 0 1.551617 -1.020553 0.240177 7 7 0 -1.799614 2.771096 -0.407027 8 7 0 -3.447872 3.818553 0.735176 9 7 0 8.668367 0.996675 -1.656969 10 6 0 -1.573774 -0.217349 -0.145961 11 6 0 -0.893147 -1.575369 0.259524 12 6 0 -1.443536 0.809638 1.014996 13 6 0 -3.058534 -0.466843 -0.481551 14 6 0 -0.817719 -2.546385 -0.933254 15 6 0 0.479935 -1.401381 0.869937 16 6 0 -3.987575 -0.911358 0.464639 17 6 0 -3.547674 -0.258863 -1.777341 18 6 0 2.666125 -0.992167 1.062168 19 6 0 -5.327018 -1.141149 0.183684 20 6 0 -4.884567 -0.475331 -2.111668 21 6 0 -3.105494 2.705687 1.374059 22 6 0 2.426392 -1.373047 2.361351 23 6 0 -5.751933 -0.913072 -1.119515 24 6 0 3.961226 -0.571640 0.497035 25 6 0 -2.625632 3.807889 -0.346900 26 6 0 5.140509 -0.575933 1.265070 27 6 0 4.033303 -0.152276 -0.843795 28 6 0 6.350553 -0.174245 0.717581 29 6 0 5.238603 0.251383 -1.402782 30 6 0 6.408775 0.243735 -0.624370 31 6 0 7.654741 0.658790 -1.193868 32 1 0 -1.532598 -2.017241 1.027986 33 1 0 -0.385140 1.023935 1.175871 34 1 0 -1.874900 0.421361 1.936498 35 1 0 -0.168853 -2.144752 -1.712551 36 1 0 -1.810794 -2.717759 -1.355452 37 1 0 -0.414502 -3.508050 -0.604949 38 1 0 -1.073015 1.232093 -1.346806 39 1 0 -2.850951 0.074874 -2.536434 40 1 0 -6.007257 -1.483928 0.953530 41 1 0 -5.250433 -0.310819 -3.118516 42 1 0 -3.527350 2.336502 2.298005 43 1 0 3.115916 -1.435729 3.190013 44 1 0 -2.627053 4.576916 -1.106889 45 1 0 5.119628 -0.898221 2.300202 46 1 0 3.128923 -0.146629 -1.439788 47 1 0 7.251670 -0.183110 1.320689 48 1 0 5.280165 0.573183 -2.437608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466622 0.000000 3 F 8.799042 4.697008 0.000000 4 O 4.665268 4.289587 6.326004 0.000000 5 N 5.154362 3.667321 6.246559 2.951330 0.000000 6 N 2.575295 5.346295 8.760640 3.148378 4.820928 7 N 6.012894 4.804331 6.617530 2.798915 1.362839 8 N 7.242501 5.061751 6.487623 4.816474 2.198455 9 N 9.384148 12.887699 15.862463 9.585551 11.099593 10 C 3.910677 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406611 3.868632 12 C 3.741910 2.981036 6.412090 2.421899 1.458566 13 C 5.065634 2.381245 4.152940 2.433482 2.951352 14 C 3.921321 4.093422 6.409639 2.843069 5.066869 15 C 1.766412 4.158749 7.874928 3.047274 4.337156 16 C 5.270188 1.361507 3.602475 3.753722 3.520794 17 C 6.310399 3.628817 3.625509 2.763281 3.691853 18 C 2.552530 6.282653 10.028783 4.436372 5.691908 19 C 6.573872 2.343126 2.354190 4.888708 4.563440 20 C 7.452943 4.123806 2.364165 4.155916 4.696483 21 C 6.043749 3.892289 6.169669 4.229945 1.347004 22 C 1.723862 6.040478 10.205769 5.188449 5.935375 23 C 7.539158 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662374 11.190290 5.228219 6.633945 25 C 7.157464 5.454974 6.714675 4.048597 2.101175 26 C 4.722967 8.749606 12.494565 6.593582 7.747919 27 C 4.999982 8.099071 11.140532 4.953525 6.725510 28 C 6.100823 10.027777 13.603024 7.517124 8.763948 29 C 6.319826 9.463596 12.365185 6.122395 7.870864 30 C 6.794695 10.356164 13.551336 7.320721 8.825406 31 C 8.222057 11.748615 14.814038 8.546308 10.060212 32 H 2.777786 2.337278 6.101141 3.316701 4.136290 33 H 3.336006 3.898455 7.469111 2.614864 2.077558 34 H 3.494705 2.318614 6.360007 3.368834 2.063777 35 H 4.400017 4.956690 6.961351 2.559480 5.236198 36 H 4.789093 3.899935 5.474891 3.134127 5.219728 37 H 3.803906 4.596149 7.095943 3.870896 5.975643 38 H 5.272656 4.631071 6.425940 0.978405 2.456911 39 H 6.527120 4.507291 4.507515 2.344054 3.878995 40 H 6.968597 2.577428 2.617593 5.860255 5.266932 41 H 8.409205 5.207390 2.604827 4.775316 5.486750 42 H 5.952724 3.521145 6.183832 4.903523 2.135492 43 H 2.455603 6.854780 11.166506 6.236173 6.769878 44 H 8.089369 6.458297 7.225105 4.645606 3.142809 45 H 4.451788 8.718646 12.727379 7.086317 7.984249 46 H 4.934572 7.489701 10.225531 4.036686 6.091091 47 H 6.796939 10.879878 14.592148 8.551931 9.659129 48 H 7.142921 9.943557 12.487800 6.277639 8.182294 6 7 8 9 10 6 N 0.000000 7 N 5.101590 0.000000 8 N 6.975447 2.262421 0.000000 9 N 7.636525 10.690628 12.668410 0.000000 10 C 3.249970 3.008316 4.536204 10.423936 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594563 2.448726 3.626187 10.460638 1.555469 13 C 4.699040 3.474864 4.471758 11.876182 1.542524 14 C 3.052680 5.432921 7.086169 10.151988 2.572131 15 C 1.300049 4.923063 6.534030 8.898671 2.579089 16 C 5.544813 4.371207 4.768283 12.973615 2.584747 17 C 5.536543 3.756877 4.790409 12.280981 2.561134 18 C 1.385137 6.021918 7.786585 6.883030 4.476233 19 C 6.879923 5.300677 5.332351 14.276872 3.879293 20 C 6.874075 4.791871 5.348463 13.640219 3.859004 21 C 6.071180 2.209495 1.328106 12.277281 3.633286 22 C 2.321392 6.534291 8.006505 7.792607 4.860409 23 C 7.429815 5.449914 5.580040 14.556134 4.346131 24 C 2.464491 6.721494 8.615407 5.408930 5.583474 25 C 6.411546 1.326975 1.359074 11.712114 4.165252 26 C 3.758756 7.884403 9.661915 4.843262 6.870312 27 C 2.843883 6.539097 8.615603 4.844084 5.650710 28 C 4.896320 8.738706 10.580732 3.518778 7.971356 29 C 4.232140 7.541682 9.630702 3.518999 6.943182 30 C 5.092922 8.591416 10.572662 2.595946 8.010153 31 C 6.490362 9.719350 11.703561 1.164503 9.329052 32 H 3.335627 5.005870 6.149025 10.970522 2.149293 33 H 2.967572 2.749341 4.169464 9.486396 2.168151 34 H 4.086274 3.319492 3.931708 11.153675 2.198923 35 H 2.834957 5.341285 7.232174 9.379131 2.853575 36 H 4.090519 5.570203 7.055078 11.122083 2.787669 37 H 3.281387 6.433147 8.042163 10.193027 3.518991 38 H 3.805473 1.944135 4.082202 9.749161 1.947735 39 H 5.319035 3.592951 5.007482 11.589558 2.725975 40 H 7.606587 6.136824 5.891896 15.110991 4.740135 41 H 7.619214 5.362698 5.928902 14.056267 4.728916 42 H 6.426537 3.239003 2.155278 12.890790 4.038761 43 H 3.364660 7.402601 8.758825 7.761414 5.882717 44 H 7.113897 2.106051 2.154545 11.862007 5.001776 45 H 4.121817 8.286669 9.904510 5.642994 7.158835 46 H 2.464533 5.819810 7.981690 5.660366 4.877945 47 H 5.861692 9.676677 11.438371 3.502195 8.946546 48 H 4.859280 7.686179 9.837562 3.502664 7.270011 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090272 0.000000 15 C 1.512690 2.934176 3.901365 2.499288 0.000000 16 C 3.171509 3.120394 1.398566 3.830849 4.512542 17 C 3.595625 3.655986 1.400566 3.660313 4.953288 18 C 3.694967 4.487542 5.952374 4.305168 2.232450 19 C 4.455728 4.424713 2.458301 4.853454 5.853150 20 C 4.771170 4.823678 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675655 6.175910 5.475166 22 C 3.934203 4.642534 6.244014 4.770263 2.452308 23 C 5.093936 5.107461 2.803661 5.200853 6.559919 24 C 4.962743 5.602469 7.088416 5.365040 3.598182 25 C 5.687594 3.498803 4.298706 6.632433 6.185608 26 C 6.197984 6.732904 8.383728 6.649496 4.749573 27 C 5.245228 5.863118 7.108047 5.410377 4.138064 28 C 7.392169 7.861571 9.489702 7.728935 5.999436 29 C 6.610495 7.127992 8.378961 6.687825 5.526464 30 C 7.576838 8.041552 9.495012 7.752574 6.331706 31 C 8.953781 9.363785 10.795772 9.062209 7.744768 32 H 1.093016 2.828312 2.647814 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169259 2.593089 34 H 2.786218 1.089036 2.834935 4.261528 3.163098 35 H 2.176667 4.218145 3.561039 1.090707 2.764556 36 H 2.180660 4.265728 2.717937 1.092620 3.454367 37 H 2.170639 4.724994 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752696 3.809605 3.776346 39 H 3.791263 3.890161 2.135203 3.684456 4.987735 40 H 5.161795 5.108011 3.433496 5.623173 6.488256 41 H 5.656517 5.730080 3.432543 5.424212 7.066414 42 H 5.137817 2.884391 3.975483 6.451800 5.662993 43 H 4.967882 5.528198 7.248652 5.805891 3.511741 44 H 6.536369 4.482800 5.100660 7.351548 7.021486 45 H 6.385637 6.902438 8.649079 6.958720 4.881145 46 H 4.594127 5.277100 6.269400 4.646654 3.731805 47 H 8.330817 8.757032 10.470381 8.705193 6.895198 48 H 7.071108 7.562046 8.627961 7.012772 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680965 6.871087 0.000000 19 C 1.387749 2.791077 8.042653 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832509 4.349184 6.861704 4.598946 5.043241 22 C 6.704450 7.352526 1.374925 8.056759 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956123 7.852018 1.474281 9.310961 9.222942 25 C 4.978432 4.408491 7.282081 5.663213 5.153947 26 C 9.169249 9.210935 2.517340 10.538406 10.578972 27 C 8.162273 7.638984 2.491444 9.468326 9.013339 28 C 10.367459 10.208168 3.789822 11.729690 11.589790 29 C 9.484808 8.809046 3.773598 10.774431 10.173947 30 C 10.516857 10.035577 4.287108 11.844817 11.413531 31 C 11.864212 11.255070 5.718535 13.178144 12.623899 32 H 2.750863 3.875859 4.322178 3.984721 4.844648 33 H 4.150753 4.513164 3.658936 5.485816 5.770664 34 H 2.899294 4.129585 4.835641 4.175034 5.123456 35 H 4.565529 3.870039 4.130934 5.586555 5.018388 36 H 3.363658 3.039887 5.372649 4.149515 3.879230 37 H 4.544632 4.663528 4.312680 5.509717 5.607947 38 H 4.046032 2.921000 4.973093 5.105998 4.245967 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874015 8.687991 1.082999 3.416599 41 H 3.846357 2.168142 8.978544 3.405853 1.083820 42 H 3.757877 4.831643 7.139080 4.450081 5.403117 43 H 7.626415 8.394227 2.219636 8.967046 9.645616 44 H 5.868721 4.968079 7.983560 6.453810 5.624159 45 H 9.290351 9.599857 2.749769 10.661664 10.942000 46 H 7.406497 6.686066 2.681212 8.667622 8.048322 47 H 11.295300 11.235184 4.663543 12.666255 12.615654 48 H 9.824353 8.891512 4.640254 11.059947 10.223864 21 22 23 24 25 21 C 0.000000 22 C 6.943527 0.000000 23 C 5.130007 8.900168 0.000000 24 C 7.838913 2.544336 9.852678 0.000000 25 C 2.099242 7.726556 5.714733 7.954822 0.000000 26 C 8.875667 3.033753 11.155501 1.407340 9.062522 27 C 8.003078 3.787534 9.818640 1.406729 7.763455 28 C 9.906654 4.420198 12.263399 2.432170 9.877369 29 C 9.130082 4.971519 11.055680 2.432768 8.695390 30 C 10.028770 5.233344 12.225637 2.812985 9.716002 31 C 11.250186 6.641052 13.498710 4.244427 10.785186 32 H 4.989971 4.226872 4.861454 5.705592 6.084175 33 H 3.204355 3.880154 6.150062 4.679484 3.884461 34 H 2.654965 4.679905 5.113835 6.092493 4.152840 35 H 6.455833 4.891575 5.748001 4.941103 6.582910 36 H 6.208079 5.794534 4.341099 6.430688 6.653212 37 H 7.054675 4.629023 5.957085 5.383666 7.647134 38 H 3.702102 5.725647 5.152249 5.656570 3.169410 39 H 4.719950 7.344053 3.376299 7.485029 4.333617 40 H 5.113702 8.551064 2.165314 10.020545 6.413255 41 H 5.820937 9.491623 2.147142 9.899237 5.615621 42 H 1.080711 7.015113 5.214206 8.232834 3.158101 43 H 7.691225 1.079839 9.873395 2.951835 8.542287 44 H 3.144123 8.542134 6.317042 8.513849 1.081197 45 H 9.027653 2.735456 11.396733 2.167940 9.441593 46 H 7.410896 4.055405 8.919619 2.150498 7.067356 47 H 10.752620 5.077621 13.250703 3.414145 10.782858 48 H 9.454927 5.912854 11.209527 3.415018 8.794089 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727625 2.459368 2.459135 1.431443 32 H 6.831101 6.161244 8.101670 7.543504 8.420671 33 H 5.753289 4.998517 6.856765 6.234803 7.071553 34 H 7.117681 6.554842 8.336581 7.860127 8.672305 35 H 6.286235 4.731048 7.231258 5.922668 7.081962 36 H 7.731441 6.402888 8.796279 7.649316 8.767339 37 H 6.553810 5.576848 7.656978 6.835749 7.786743 38 H 6.978448 5.314507 7.832550 6.387601 7.581289 39 H 8.873467 7.092925 9.763112 8.170508 9.456587 40 H 11.189022 10.286717 12.429257 11.620365 12.634574 41 H 11.280860 9.559668 12.219541 10.643293 11.935888 42 H 9.202229 8.557360 10.313804 9.740918 10.566292 43 H 2.922950 4.331335 4.262293 5.333471 5.311595 44 H 9.618371 8.172810 10.319866 8.981443 10.032720 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389796 3.253811 0.000000 34 H 10.033425 2.624756 1.777929 0.000000 35 H 8.326913 3.063757 4.293057 4.776095 0.000000 36 H 10.051046 2.499779 4.737126 4.549189 1.775339 37 H 9.100662 2.477727 4.869402 4.902243 1.773615 38 H 8.747902 4.050806 2.623052 3.475685 3.514876 39 H 10.607214 4.338213 4.556551 4.591280 3.577593 40 H 13.994740 4.506944 6.160115 4.655398 6.452259 41 H 13.083880 5.824745 6.625286 6.122375 5.582339 42 H 11.834148 4.954500 3.585457 2.555200 6.888084 43 H 6.648786 5.159573 4.729070 5.470679 5.943698 44 H 11.003388 7.017011 4.781301 5.205437 7.182645 45 H 4.589074 6.864609 5.938120 7.127201 6.754558 46 H 4.603499 5.596327 4.534372 6.063016 3.865517 47 H 2.682212 8.978479 7.732968 9.167273 8.253045 48 H 2.681945 8.070587 6.734693 8.387539 6.132264 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018174 4.842824 0.000000 39 H 3.205533 4.743866 2.432165 0.000000 40 H 4.946114 6.148564 6.084001 4.957014 0.000000 41 H 4.553337 6.318745 4.792740 2.499018 4.304710 42 H 6.468375 7.230198 4.530798 5.379989 4.749026 43 H 6.824758 5.582123 6.726600 8.406998 9.393427 44 H 7.344410 8.397262 3.696003 4.728860 7.239126 45 H 8.043959 6.773308 7.495848 9.373905 11.223375 46 H 5.569437 4.954994 4.423325 6.083633 9.538665 47 H 9.783376 8.575168 8.855434 10.816973 13.327644 48 H 7.891961 7.241846 6.479730 8.146970 11.964005 41 42 43 44 45 41 H 0.000000 42 H 6.270250 0.000000 43 H 10.538442 7.691449 0.000000 44 H 5.900740 4.174122 9.359325 0.000000 45 H 11.715192 9.232208 2.257331 10.079507 0.000000 46 H 8.547438 8.027640 4.805934 7.453453 4.302943 47 H 13.267458 11.112645 4.708279 11.231213 2.452842 48 H 10.589551 10.154194 6.355299 8.962410 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690293 0.0620678 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1922973274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3062 1948. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003356 -0.000002400 2 9 0.000000452 -0.000002889 -0.000000796 3 9 -0.000000127 0.000000828 -0.000000214 4 8 -0.000000276 0.000001533 0.000000633 5 7 -0.000000327 -0.000001278 0.000003384 6 7 0.000000126 -0.000000130 -0.000001501 7 7 -0.000000384 0.000000365 0.000003898 8 7 -0.000000351 -0.000001701 0.000005859 9 7 -0.000000409 0.000003504 0.000000002 10 6 -0.000000005 -0.000000111 0.000000064 11 6 0.000000256 -0.000000479 -0.000001819 12 6 0.000000091 -0.000001711 0.000001442 13 6 -0.000000072 0.000000202 -0.000000057 14 6 0.000000213 0.000001115 -0.000003166 15 6 0.000000362 -0.000001097 -0.000001843 16 6 0.000000283 -0.000001204 -0.000000443 17 6 -0.000000255 0.000001820 0.000000432 18 6 0.000000290 -0.000001037 -0.000001684 19 6 0.000000187 -0.000001071 -0.000000456 20 6 -0.000000238 0.000002098 0.000000300 21 6 -0.000000329 -0.000002189 0.000004355 22 6 0.000000583 -0.000002839 -0.000002065 23 6 -0.000000061 0.000000644 -0.000000200 24 6 0.000000194 -0.000000090 -0.000001296 25 6 -0.000000701 0.000000106 0.000005714 26 6 0.000000318 -0.000000950 -0.000001500 27 6 -0.000000122 0.000001728 -0.000000792 28 6 0.000000129 -0.000000027 -0.000001209 29 6 -0.000000221 0.000002649 -0.000000383 30 6 -0.000000119 0.000001791 -0.000000645 31 6 -0.000000438 0.000002675 -0.000000214 32 1 0.000000472 -0.000001625 -0.000002329 33 1 0.000000053 -0.000001628 0.000001574 34 1 0.000000240 -0.000002893 0.000001000 35 1 0.000000014 0.000002247 -0.000002709 36 1 0.000000178 0.000001531 -0.000003207 37 1 0.000000406 0.000000737 -0.000004505 38 1 -0.000000426 0.000001643 0.000001980 39 1 -0.000000456 0.000002948 0.000000719 40 1 0.000000351 -0.000002197 -0.000000846 41 1 -0.000000494 0.000003378 0.000000588 42 1 0.000000070 -0.000003601 0.000003767 43 1 0.000000749 -0.000003830 -0.000002308 44 1 -0.000000863 0.000001035 0.000006716 45 1 0.000000505 -0.000002342 -0.000001938 46 1 -0.000000238 0.000002379 -0.000000591 47 1 0.000000228 -0.000000714 -0.000001332 48 1 -0.000000514 0.000004035 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006716 RMS 0.000001828 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 0.000000028 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 21 46 DE= -1.96D-11 DEPred=-2.36D-12 R= 8.28D+00 Trust test= 8.28D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00234 0.00271 0.00317 0.00527 Eigenvalues --- 0.00709 0.00963 0.01406 0.01422 0.01473 Eigenvalues --- 0.01740 0.01755 0.01894 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02119 0.02130 Eigenvalues --- 0.02132 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02264 0.02403 Eigenvalues --- 0.02445 0.02587 0.02919 0.03758 0.04329 Eigenvalues --- 0.04795 0.04914 0.05311 0.05504 0.05599 Eigenvalues --- 0.05619 0.05798 0.05866 0.06413 0.07120 Eigenvalues --- 0.07952 0.08331 0.08370 0.09407 0.12643 Eigenvalues --- 0.14193 0.14972 0.15688 0.15976 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16023 Eigenvalues --- 0.16030 0.16062 0.16134 0.16388 0.17088 Eigenvalues --- 0.17837 0.18907 0.19481 0.19994 0.21983 Eigenvalues --- 0.22436 0.22745 0.22985 0.23940 0.24006 Eigenvalues --- 0.24218 0.24332 0.24846 0.24942 0.24995 Eigenvalues --- 0.25097 0.25573 0.25775 0.26126 0.26312 Eigenvalues --- 0.27280 0.28057 0.28558 0.28838 0.30482 Eigenvalues --- 0.31363 0.31783 0.33389 0.34284 0.34433 Eigenvalues --- 0.34540 0.34660 0.34702 0.34837 0.35112 Eigenvalues --- 0.35332 0.35436 0.35461 0.35538 0.35617 Eigenvalues --- 0.35656 0.35665 0.35752 0.35936 0.36114 Eigenvalues --- 0.36288 0.40658 0.41073 0.41354 0.41467 Eigenvalues --- 0.42030 0.42592 0.43888 0.44287 0.45204 Eigenvalues --- 0.45698 0.46166 0.46273 0.46902 0.47103 Eigenvalues --- 0.47170 0.48128 0.48783 0.49506 0.50543 Eigenvalues --- 0.51262 0.53117 0.53687 0.54887 0.59347 Eigenvalues --- 0.62688 0.63326 1.25473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.52071939D-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: 0.69806 0.30194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 -0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 -0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 0.00000 0.00000 -0.00000 -0.00000 2.57288 R4 2.54978 0.00000 0.00000 0.00000 0.00000 2.54978 R5 2.67580 -0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 0.00000 -0.00000 0.00000 1.84892 R7 2.57539 0.00000 0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R10 2.45674 -0.00000 -0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 0.00000 0.00000 -0.00000 0.00000 2.61753 R12 2.50762 0.00000 0.00000 0.00000 0.00000 2.50762 R13 2.50976 -0.00000 -0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 -0.00000 -0.00000 -0.00000 -0.00000 2.56828 R15 2.20059 0.00000 0.00000 0.00000 0.00000 2.20059 R16 2.97107 -0.00000 -0.00000 -0.00000 -0.00000 2.97107 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85857 -0.00000 -0.00000 0.00000 0.00000 2.85857 R21 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05798 0.00000 -0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 -0.00000 -0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 -0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06114 -0.00000 -0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59823 0.00000 0.00000 0.00000 0.00000 2.59823 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 0.00000 0.00000 0.00000 0.00000 2.62414 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65949 0.00000 -0.00000 0.00000 0.00000 2.65949 R41 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R42 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 -0.00000 -0.00000 -0.00000 -0.00000 2.65591 R50 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R51 2.70503 -0.00000 -0.00000 -0.00000 -0.00000 2.70503 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.87556 -0.00000 -0.00000 -0.00000 -0.00000 1.87556 A3 2.10130 0.00000 -0.00000 0.00000 -0.00000 2.10130 A4 1.90667 0.00000 0.00000 0.00000 0.00000 1.90667 A5 2.27507 -0.00000 0.00000 -0.00000 -0.00000 2.27507 A6 1.96256 -0.00000 -0.00000 -0.00000 -0.00000 1.96256 A7 1.79290 -0.00000 -0.00000 -0.00000 -0.00000 1.79290 A8 1.79309 0.00000 0.00000 0.00000 0.00000 1.79309 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93046 -0.00000 -0.00000 -0.00000 -0.00000 1.93046 A12 1.91936 -0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91038 0.00000 0.00000 -0.00000 0.00000 1.91038 A14 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A15 1.94561 -0.00000 -0.00000 0.00000 0.00000 1.94561 A16 1.97978 0.00000 0.00000 0.00000 0.00000 1.97978 A17 1.85173 0.00000 0.00000 0.00000 0.00000 1.85173 A18 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A19 1.89475 -0.00000 -0.00000 -0.00000 -0.00000 1.89475 A20 1.86903 -0.00000 -0.00000 -0.00000 -0.00000 1.86903 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88913 -0.00000 -0.00000 0.00000 -0.00000 1.88913 A23 1.87308 -0.00000 -0.00000 -0.00000 -0.00000 1.87308 A24 1.89731 0.00000 0.00000 0.00000 0.00000 1.89731 A25 1.94227 -0.00000 -0.00000 -0.00000 -0.00000 1.94227 A26 1.90634 0.00000 0.00000 -0.00000 0.00000 1.90634 A27 2.14555 -0.00000 -0.00000 -0.00000 -0.00000 2.14555 A28 2.10997 0.00000 -0.00000 0.00000 0.00000 2.10997 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92877 -0.00000 -0.00000 -0.00000 -0.00000 1.92877 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91786 -0.00000 -0.00000 -0.00000 -0.00000 1.91786 A33 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A34 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A35 1.88946 0.00000 0.00000 0.00000 0.00000 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3.14015 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D119 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D120 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D121 0.00062 -0.00000 0.00000 -0.00000 0.00000 0.00062 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D124 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.740619D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779436 2.571810 2 9 0 -3.577807 -1.140210 1.742692 3 9 0 -7.049388 -1.128023 -1.421144 4 8 0 -0.882507 0.274775 -1.279513 5 7 0 -2.122601 2.064597 0.712734 6 7 0 1.551616 -1.020554 0.240177 7 7 0 -1.799613 2.771095 -0.407029 8 7 0 -3.447871 3.818553 0.735175 9 7 0 8.668366 0.996678 -1.656967 10 6 0 -1.573773 -0.217350 -0.145962 11 6 0 -0.893147 -1.575369 0.259523 12 6 0 -1.443534 0.809638 1.014994 13 6 0 -3.058534 -0.466843 -0.481551 14 6 0 -0.817720 -2.546386 -0.933255 15 6 0 0.479935 -1.401382 0.869936 16 6 0 -3.987575 -0.911357 0.464640 17 6 0 -3.547674 -0.258864 -1.777341 18 6 0 2.666125 -0.992168 1.062168 19 6 0 -5.327018 -1.141147 0.183686 20 6 0 -4.884568 -0.475332 -2.111667 21 6 0 -3.105491 2.705687 1.374059 22 6 0 2.426391 -1.373048 2.361351 23 6 0 -5.751934 -0.913072 -1.119513 24 6 0 3.961225 -0.571640 0.497035 25 6 0 -2.625632 3.807889 -0.346902 26 6 0 5.140509 -0.575934 1.265070 27 6 0 4.033303 -0.152274 -0.843795 28 6 0 6.350553 -0.174245 0.717582 29 6 0 5.238602 0.251386 -1.402780 30 6 0 6.408775 0.243737 -0.624369 31 6 0 7.654740 0.658792 -1.193866 32 1 0 -1.532599 -2.017242 1.027985 33 1 0 -0.385139 1.023935 1.175869 34 1 0 -1.874898 0.421361 1.936496 35 1 0 -0.168852 -2.144753 -1.712552 36 1 0 -1.810794 -2.717760 -1.355453 37 1 0 -0.414503 -3.508051 -0.604949 38 1 0 -1.073015 1.232091 -1.346808 39 1 0 -2.850952 0.074872 -2.536435 40 1 0 -6.007257 -1.483926 0.953533 41 1 0 -5.250435 -0.310820 -3.118515 42 1 0 -3.527347 2.336503 2.298005 43 1 0 3.115915 -1.435731 3.190013 44 1 0 -2.627053 4.576916 -1.106890 45 1 0 5.119628 -0.898224 2.300202 46 1 0 3.128922 -0.146626 -1.439786 47 1 0 7.251670 -0.183112 1.320690 48 1 0 5.280164 0.573187 -2.437606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466621 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665269 4.289587 6.326004 0.000000 5 N 5.154363 3.667320 6.246559 2.951330 0.000000 6 N 2.575295 5.346294 8.760640 3.148379 4.820927 7 N 6.012896 4.804330 6.617529 2.798916 1.362839 8 N 7.242501 5.061749 6.487623 4.816474 2.198455 9 N 9.384148 12.887697 15.862464 9.585551 11.099590 10 C 3.910677 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741911 2.981035 6.412090 2.421899 1.458566 13 C 5.065634 2.381245 4.152940 2.433482 2.951352 14 C 3.921321 4.093422 6.409640 2.843069 5.066869 15 C 1.766412 4.158748 7.874927 3.047275 4.337156 16 C 5.270187 1.361507 3.602475 3.753722 3.520793 17 C 6.310399 3.628817 3.625509 2.763281 3.691853 18 C 2.552530 6.282652 10.028783 4.436372 5.691907 19 C 6.573870 2.343126 2.354190 4.888708 4.563440 20 C 7.452942 4.123806 2.364165 4.155916 4.696483 21 C 6.043749 3.892287 6.169668 4.229945 1.347004 22 C 1.723862 6.040476 10.205768 5.188450 5.935375 23 C 7.539157 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662372 11.190290 5.228220 6.633944 25 C 7.157465 5.454973 6.714674 4.048598 2.101174 26 C 4.722967 8.749604 12.494565 6.593583 7.747919 27 C 4.999982 8.099070 11.140532 4.953525 6.725507 28 C 6.100823 10.027775 13.603024 7.517124 8.763947 29 C 6.319826 9.463594 12.365186 6.122395 7.870861 30 C 6.794695 10.356163 13.551337 7.320721 8.825403 31 C 8.222057 11.748613 14.814039 8.546308 10.060209 32 H 2.777786 2.337278 6.101140 3.316701 4.136290 33 H 3.336008 3.898455 7.469111 2.614864 2.077558 34 H 3.494704 2.318613 6.360007 3.368834 2.063777 35 H 4.400017 4.956691 6.961353 2.559480 5.236199 36 H 4.789093 3.899936 5.474892 3.134126 5.219728 37 H 3.803905 4.596149 7.095944 3.870896 5.975643 38 H 5.272657 4.631070 6.425939 0.978405 2.456911 39 H 6.527120 4.507291 4.507515 2.344054 3.878995 40 H 6.968595 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486750 42 H 5.952723 3.521144 6.183833 4.903523 2.135492 43 H 2.455603 6.854779 11.166505 6.236174 6.769879 44 H 8.089370 6.458296 7.225104 4.645606 3.142809 45 H 4.451788 8.718644 12.727379 7.086318 7.984249 46 H 4.934572 7.489700 10.225532 4.036686 6.091088 47 H 6.796939 10.879876 14.592148 8.551932 9.659128 48 H 7.142921 9.943555 12.487801 6.277638 8.182291 6 7 8 9 10 6 N 0.000000 7 N 5.101590 0.000000 8 N 6.975446 2.262421 0.000000 9 N 7.636525 10.690627 12.668406 0.000000 10 C 3.249969 3.008316 4.536205 10.423935 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594561 2.448726 3.626187 10.460635 1.555469 13 C 4.699040 3.474864 4.471758 11.876181 1.542524 14 C 3.052680 5.432922 7.086170 10.151989 2.572131 15 C 1.300049 4.923063 6.534029 8.898671 2.579089 16 C 5.544813 4.371206 4.768283 12.973614 2.584747 17 C 5.536543 3.756877 4.790409 12.280982 2.561133 18 C 1.385137 6.021919 7.786584 6.883030 4.476232 19 C 6.879923 5.300676 5.332350 14.276872 3.879293 20 C 6.874075 4.791871 5.348463 13.640220 3.859004 21 C 6.071179 2.209495 1.328106 12.277278 3.633286 22 C 2.321392 6.534292 8.006505 7.792607 4.860409 23 C 7.429815 5.449913 5.580040 14.556134 4.346131 24 C 2.464491 6.721494 8.615405 5.408930 5.583474 25 C 6.411546 1.326975 1.359074 11.712112 4.165253 26 C 3.758756 7.884404 9.661913 4.843262 6.870312 27 C 2.843883 6.539095 8.615600 4.844084 5.650709 28 C 4.896320 8.738707 10.580730 3.518778 7.971356 29 C 4.232140 7.541680 9.630698 3.518999 6.943181 30 C 5.092922 8.591415 10.572659 2.595946 8.010153 31 C 6.490362 9.719349 11.703557 1.164503 9.329051 32 H 3.335627 5.005870 6.149024 10.970522 2.149293 33 H 2.967570 2.749341 4.169464 9.486393 2.168151 34 H 4.086272 3.319493 3.931708 11.153671 2.198923 35 H 2.834958 5.341286 7.232174 9.379132 2.853575 36 H 4.090519 5.570203 7.055078 11.122084 2.787669 37 H 3.281388 6.433148 8.042163 10.193029 3.518991 38 H 3.805473 1.944135 4.082202 9.749161 1.947734 39 H 5.319035 3.592952 5.007484 11.589559 2.725975 40 H 7.606586 6.136823 5.891894 15.110990 4.740135 41 H 7.619215 5.362698 5.928903 14.056269 4.728916 42 H 6.426535 3.239004 2.155278 12.890786 4.038761 43 H 3.364660 7.402602 8.758825 7.761413 5.882717 44 H 7.113897 2.106051 2.154545 11.862006 5.001776 45 H 4.121817 8.286670 9.904510 5.642994 7.158836 46 H 2.464533 5.819807 7.981686 5.660366 4.877943 47 H 5.861692 9.676677 11.438370 3.502195 8.946546 48 H 4.859280 7.686176 9.837557 3.502664 7.270010 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830850 4.512542 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487541 5.952374 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853455 5.853150 20 C 4.771170 4.823678 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675655 6.175910 5.475166 22 C 3.934203 4.642534 6.244014 4.770262 2.452308 23 C 5.093936 5.107460 2.803661 5.200853 6.559919 24 C 4.962743 5.602467 7.088416 5.365041 3.598182 25 C 5.687594 3.498803 4.298705 6.632433 6.185608 26 C 6.197984 6.732903 8.383728 6.649496 4.749573 27 C 5.245229 5.863115 7.108047 5.410379 4.138064 28 C 7.392169 7.861570 9.489702 7.728935 5.999436 29 C 6.610495 7.127989 8.378961 6.687826 5.526464 30 C 7.576838 8.041549 9.495012 7.752575 6.331706 31 C 8.953781 9.363782 10.795772 9.062210 7.744768 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169259 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163097 35 H 2.176667 4.218145 3.561040 1.090707 2.764556 36 H 2.180660 4.265728 2.717938 1.092620 3.454367 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791263 3.890161 2.135203 3.684456 4.987735 40 H 5.161795 5.108011 3.433496 5.623174 6.488256 41 H 5.656517 5.730080 3.432543 5.424213 7.066414 42 H 5.137817 2.884391 3.975483 6.451800 5.662992 43 H 4.967882 5.528197 7.248652 5.805891 3.511741 44 H 6.536370 4.482800 5.100660 7.351549 7.021486 45 H 6.385637 6.902438 8.649079 6.958719 4.881145 46 H 4.594127 5.277097 6.269400 4.646655 3.731805 47 H 8.330817 8.757030 10.470381 8.705193 6.895198 48 H 7.071109 7.562042 8.627961 7.012774 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680965 6.871087 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832509 4.349184 6.861702 4.598945 5.043241 22 C 6.704449 7.352526 1.374925 8.056758 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956122 7.852018 1.474281 9.310961 9.222942 25 C 4.978431 4.408491 7.282081 5.663212 5.153947 26 C 9.169248 9.210935 2.517340 10.538405 10.578972 27 C 8.162272 7.638985 2.491444 9.468326 9.013340 28 C 10.367459 10.208168 3.789822 11.729689 11.589791 29 C 9.484808 8.809047 3.773598 10.774431 10.173948 30 C 10.516856 10.035578 4.287108 11.844817 11.413532 31 C 11.864211 11.255071 5.718535 13.178144 12.623900 32 H 2.750863 3.875858 4.322178 3.984721 4.844647 33 H 4.150753 4.513164 3.658935 5.485816 5.770664 34 H 2.899294 4.129585 4.835639 4.175034 5.123456 35 H 4.565530 3.870041 4.130934 5.586556 5.018390 36 H 3.363659 3.039887 5.372649 4.149516 3.879230 37 H 4.544633 4.663527 4.312681 5.509718 5.607947 38 H 4.046032 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874016 8.687990 1.082999 3.416599 41 H 3.846357 2.168142 8.978544 3.405853 1.083820 42 H 3.757877 4.831644 7.139078 4.450080 5.403117 43 H 7.626414 8.394227 2.219636 8.967045 9.645616 44 H 5.868720 4.968079 7.983560 6.453808 5.624159 45 H 9.290350 9.599857 2.749769 10.661663 10.942000 46 H 7.406496 6.686066 2.681212 8.667622 8.048323 47 H 11.295299 11.235184 4.663543 12.666254 12.615655 48 H 9.824352 8.891512 4.640254 11.059947 10.223865 21 22 23 24 25 21 C 0.000000 22 C 6.943526 0.000000 23 C 5.130007 8.900168 0.000000 24 C 7.838911 2.544336 9.852678 0.000000 25 C 2.099242 7.726557 5.714732 7.954822 0.000000 26 C 8.875666 3.033753 11.155501 1.407340 9.062522 27 C 8.003074 3.787534 9.818640 1.406729 7.763453 28 C 9.906652 4.420198 12.263399 2.432170 9.877368 29 C 9.130078 4.971519 11.055681 2.432768 8.695388 30 C 10.028767 5.233344 12.225637 2.812985 9.716001 31 C 11.250182 6.641052 13.498710 4.244427 10.785184 32 H 4.989971 4.226872 4.861453 5.705592 6.084175 33 H 3.204355 3.880154 6.150062 4.679482 3.884461 34 H 2.654965 4.679903 5.113835 6.092490 4.152840 35 H 6.455833 4.891574 5.748002 4.941103 6.582911 36 H 6.208079 5.794534 4.341100 6.430688 6.653212 37 H 7.054675 4.629023 5.957085 5.383667 7.647134 38 H 3.702102 5.725648 5.152248 5.656570 3.169411 39 H 4.719951 7.344054 3.376299 7.485030 4.333618 40 H 5.113701 8.551062 2.165314 10.020544 6.413254 41 H 5.820938 9.491624 2.147142 9.899238 5.615621 42 H 1.080711 7.015111 5.214207 8.232831 3.158100 43 H 7.691224 1.079839 9.873395 2.951835 8.542287 44 H 3.144123 8.542135 6.317041 8.513849 1.081197 45 H 9.027652 2.735456 11.396733 2.167940 9.441594 46 H 7.410893 4.055405 8.919620 2.150498 7.067353 47 H 10.752618 5.077621 13.250703 3.414145 10.782858 48 H 9.454923 5.912854 11.209528 3.415018 8.794086 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831101 6.161244 8.101670 7.543504 8.420671 33 H 5.753288 4.998513 6.856763 6.234799 7.071550 34 H 7.117679 6.554839 8.336579 7.860124 8.672301 35 H 6.286235 4.731049 7.231258 5.922669 7.081963 36 H 7.731441 6.402889 8.796279 7.649317 8.767340 37 H 6.553811 5.576851 7.656979 6.835752 7.786745 38 H 6.978449 5.314506 7.832551 6.387600 7.581289 39 H 8.873468 7.092926 9.763113 8.170509 9.456588 40 H 11.189021 10.286716 12.429256 11.620365 12.634573 41 H 11.280861 9.559669 12.219542 10.643295 11.935890 42 H 9.202226 8.557356 10.313801 9.740913 10.566288 43 H 2.922950 4.331335 4.262293 5.333471 5.311595 44 H 9.618372 8.172808 10.319866 8.981441 10.032719 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389793 3.253811 0.000000 34 H 10.033421 2.624756 1.777929 0.000000 35 H 8.326914 3.063757 4.293057 4.776095 0.000000 36 H 10.051047 2.499779 4.737126 4.549189 1.775339 37 H 9.100664 2.477726 4.869402 4.902243 1.773615 38 H 8.747901 4.050805 2.623052 3.475685 3.514876 39 H 10.607216 4.338212 4.556551 4.591280 3.577594 40 H 13.994739 4.506943 6.160115 4.655397 6.452261 41 H 13.083882 5.824744 6.625286 6.122375 5.582340 42 H 11.834143 4.954499 3.585456 2.555200 6.888084 43 H 6.648786 5.159573 4.729071 5.470677 5.943698 44 H 11.003387 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864609 5.938120 7.127200 6.754558 46 H 4.603499 5.596327 4.534368 6.063012 3.865518 47 H 2.682212 8.978479 7.732967 9.167271 8.253045 48 H 2.681945 8.070588 6.734689 8.387535 6.132266 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018173 4.842824 0.000000 39 H 3.205532 4.743866 2.432165 0.000000 40 H 4.946116 6.148565 6.084000 4.957014 0.000000 41 H 4.553337 6.318745 4.792740 2.499019 4.304710 42 H 6.468376 7.230198 4.530798 5.379990 4.749025 43 H 6.824758 5.582123 6.726601 8.406999 9.393425 44 H 7.344410 8.397263 3.696004 4.728861 7.239125 45 H 8.043959 6.773308 7.495849 9.373906 11.223374 46 H 5.569438 4.954997 4.423323 6.083634 9.538665 47 H 9.783376 8.575168 8.855435 10.816975 13.327643 48 H 7.891963 7.241849 6.479729 8.146971 11.964005 41 42 43 44 45 41 H 0.000000 42 H 6.270251 0.000000 43 H 10.538442 7.691447 0.000000 44 H 5.900740 4.174122 9.359326 0.000000 45 H 11.715193 9.232206 2.257331 10.079509 0.000000 46 H 8.547439 8.027636 4.805934 7.453450 4.302943 47 H 13.267459 11.112642 4.708279 11.231214 2.452842 48 H 10.589553 10.154189 6.355299 8.962407 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690293 0.0620678 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1923582830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1651 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2694 1959. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003334 -0.000002383 2 9 0.000000432 -0.000002908 -0.000000775 3 9 -0.000000089 0.000000824 -0.000000227 4 8 -0.000000254 0.000001567 0.000000654 5 7 -0.000000259 -0.000001272 0.000003315 6 7 0.000000160 -0.000000133 -0.000001518 7 7 -0.000000421 0.000000326 0.000004129 8 7 -0.000000485 -0.000001589 0.000005844 9 7 -0.000000407 0.000003471 -0.000000023 10 6 -0.000000027 -0.000000072 0.000000091 11 6 0.000000263 -0.000000502 -0.000001840 12 6 0.000000051 -0.000001640 0.000001468 13 6 -0.000000034 0.000000182 -0.000000011 14 6 0.000000210 0.000001122 -0.000003155 15 6 0.000000341 -0.000001102 -0.000001833 16 6 0.000000228 -0.000001223 -0.000000474 17 6 -0.000000269 0.000001852 0.000000406 18 6 0.000000314 -0.000001048 -0.000001649 19 6 0.000000177 -0.000001088 -0.000000510 20 6 -0.000000273 0.000002099 0.000000309 21 6 -0.000000231 -0.000002331 0.000004264 22 6 0.000000578 -0.000002816 -0.000002098 23 6 -0.000000054 0.000000627 -0.000000142 24 6 0.000000171 -0.000000087 -0.000001297 25 6 -0.000000600 0.000000077 0.000005635 26 6 0.000000300 -0.000000917 -0.000001489 27 6 -0.000000121 0.000001703 -0.000000774 28 6 0.000000134 -0.000000002 -0.000001219 29 6 -0.000000222 0.000002614 -0.000000396 30 6 -0.000000107 0.000001783 -0.000000641 31 6 -0.000000432 0.000002698 -0.000000199 32 1 0.000000468 -0.000001626 -0.000002325 33 1 0.000000038 -0.000001643 0.000001571 34 1 0.000000249 -0.000002887 0.000000994 35 1 0.000000015 0.000002253 -0.000002720 36 1 0.000000173 0.000001527 -0.000003210 37 1 0.000000414 0.000000731 -0.000004510 38 1 -0.000000415 0.000001631 0.000001954 39 1 -0.000000452 0.000002969 0.000000712 40 1 0.000000364 -0.000002204 -0.000000862 41 1 -0.000000489 0.000003386 0.000000586 42 1 0.000000030 -0.000003619 0.000003806 43 1 0.000000737 -0.000003828 -0.000002321 44 1 -0.000000873 0.000001079 0.000006701 45 1 0.000000500 -0.000002323 -0.000001928 46 1 -0.000000238 0.000002365 -0.000000597 47 1 0.000000224 -0.000000701 -0.000001328 48 1 -0.000000511 0.000004013 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 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 0.000000244 RMS 0.000000052 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 21 47 Trust test= 0.00D+00 RLast= 4.65D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00024 0.00213 0.00260 0.00329 0.00531 Eigenvalues --- 0.00706 0.00963 0.01414 0.01424 0.01468 Eigenvalues --- 0.01745 0.01751 0.01906 0.02004 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02121 0.02131 Eigenvalues --- 0.02131 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02264 0.02404 Eigenvalues --- 0.02444 0.02586 0.02912 0.03755 0.04513 Eigenvalues --- 0.04826 0.04967 0.05316 0.05506 0.05620 Eigenvalues --- 0.05661 0.05822 0.05877 0.06445 0.07128 Eigenvalues --- 0.07941 0.08362 0.08373 0.09409 0.12670 Eigenvalues --- 0.14524 0.15019 0.15817 0.15978 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16024 Eigenvalues --- 0.16030 0.16069 0.16140 0.16474 0.17165 Eigenvalues --- 0.17850 0.18904 0.19607 0.20071 0.22000 Eigenvalues --- 0.22441 0.22797 0.23059 0.23973 0.24032 Eigenvalues --- 0.24257 0.24361 0.24852 0.24997 0.25053 Eigenvalues --- 0.25107 0.25576 0.25787 0.26137 0.26320 Eigenvalues --- 0.27424 0.28065 0.28706 0.28926 0.30608 Eigenvalues --- 0.31708 0.31895 0.33277 0.34302 0.34433 Eigenvalues --- 0.34541 0.34658 0.34707 0.34854 0.35116 Eigenvalues --- 0.35404 0.35440 0.35470 0.35538 0.35622 Eigenvalues --- 0.35666 0.35668 0.35812 0.35952 0.36134 Eigenvalues --- 0.36293 0.40688 0.41123 0.41413 0.41642 Eigenvalues --- 0.42046 0.42613 0.43886 0.44486 0.45264 Eigenvalues --- 0.45740 0.46210 0.46315 0.46927 0.47105 Eigenvalues --- 0.47189 0.48182 0.48772 0.49678 0.50828 Eigenvalues --- 0.51275 0.53242 0.53723 0.54897 0.59421 Eigenvalues --- 0.62706 0.63413 1.25578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.31782131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14749 0.85251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 0.00000 0.00000 3.33803 R2 3.25763 0.00000 -0.00000 0.00000 0.00000 3.25763 R3 2.57288 0.00000 0.00000 0.00000 0.00000 2.57288 R4 2.54978 0.00000 -0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 -0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 0.00000 -0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 -0.00000 0.00000 0.00000 2.75629 R9 2.54547 -0.00000 -0.00000 0.00000 0.00000 2.54547 R10 2.45674 -0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 -0.00000 -0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 -0.00000 0.00000 -0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 0.00000 0.00000 -0.00000 0.00000 2.56828 R15 2.20059 0.00000 -0.00000 0.00000 0.00000 2.20059 R16 2.97107 -0.00000 0.00000 -0.00000 0.00000 2.97107 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 -0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 -0.00000 0.00000 -0.00000 0.00000 2.06550 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05798 -0.00000 0.00000 0.00000 0.00000 2.05798 R24 2.64291 0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 -0.00000 0.00000 -0.00000 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0.00000 0.00014 D114 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D115 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D119 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D120 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D121 0.00062 -0.00000 -0.00000 -0.00000 -0.00000 0.00062 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D124 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.164787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779429 2.571812 2 9 0 -3.577809 -1.140213 1.742690 3 9 0 -7.049386 -1.128026 -1.421150 4 8 0 -0.882506 0.274778 -1.279510 5 7 0 -2.122604 2.064598 0.712738 6 7 0 1.551617 -1.020553 0.240178 7 7 0 -1.799615 2.771098 -0.407024 8 7 0 -3.447877 3.818551 0.735177 9 7 0 8.668368 0.996668 -1.656972 10 6 0 -1.573774 -0.217348 -0.145960 11 6 0 -0.893147 -1.575368 0.259525 12 6 0 -1.443537 0.809638 1.014997 13 6 0 -3.058534 -0.466842 -0.481551 14 6 0 -0.817718 -2.546384 -0.933253 15 6 0 0.479936 -1.401379 0.869938 16 6 0 -3.987575 -0.911359 0.464638 17 6 0 -3.547672 -0.258862 -1.777341 18 6 0 2.666125 -0.992165 1.062169 19 6 0 -5.327018 -1.141150 0.183682 20 6 0 -4.884565 -0.475331 -2.111670 21 6 0 -3.105498 2.705685 1.374060 22 6 0 2.426392 -1.373043 2.361352 23 6 0 -5.751932 -0.913073 -1.119517 24 6 0 3.961226 -0.571640 0.497034 25 6 0 -2.625635 3.807890 -0.346898 26 6 0 5.140510 -0.575933 1.265069 27 6 0 4.033304 -0.152276 -0.843796 28 6 0 6.350554 -0.174247 0.717580 29 6 0 5.238604 0.251381 -1.402783 30 6 0 6.408776 0.243732 -0.624372 31 6 0 7.654742 0.658785 -1.193871 32 1 0 -1.532598 -2.017240 1.027987 33 1 0 -0.385142 1.023936 1.175873 34 1 0 -1.874902 0.421361 1.936499 35 1 0 -0.168852 -2.144750 -1.712550 36 1 0 -1.810793 -2.717759 -1.355451 37 1 0 -0.414500 -3.508049 -0.604948 38 1 0 -1.073015 1.232094 -1.346804 39 1 0 -2.850949 0.074875 -2.536434 40 1 0 -6.007257 -1.483930 0.953528 41 1 0 -5.250431 -0.310819 -3.118518 42 1 0 -3.527355 2.336499 2.298005 43 1 0 3.115916 -1.435724 3.190014 44 1 0 -2.627056 4.576918 -1.106885 45 1 0 5.119629 -0.898220 2.300202 46 1 0 3.128923 -0.146629 -1.439788 47 1 0 7.251672 -0.183112 1.320687 48 1 0 5.280166 0.573180 -2.437610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466623 0.000000 3 F 8.799042 4.697008 0.000000 4 O 4.665266 4.289587 6.326004 0.000000 5 N 5.154360 3.667320 6.246559 2.951330 0.000000 6 N 2.575295 5.346295 8.760640 3.148378 4.820930 7 N 6.012892 4.804331 6.617530 2.798916 1.362839 8 N 7.242499 5.061749 6.487621 4.816474 2.198455 9 N 9.384148 12.887701 15.862463 9.585551 11.099598 10 C 3.910676 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097830 6.397192 2.406611 3.868632 12 C 3.741908 2.981036 6.412090 2.421899 1.458567 13 C 5.065634 2.381245 4.152940 2.433482 2.951352 14 C 3.921322 4.093421 6.409638 2.843070 5.066869 15 C 1.766412 4.158749 7.874928 3.047273 4.337156 16 C 5.270189 1.361507 3.602475 3.753722 3.520794 17 C 6.310398 3.628817 3.625509 2.763281 3.691853 18 C 2.552530 6.282654 10.028783 4.436371 5.691909 19 C 6.573872 2.343126 2.354190 4.888708 4.563440 20 C 7.452943 4.123806 2.364165 4.155916 4.696483 21 C 6.043747 3.892287 6.169667 4.229945 1.347004 22 C 1.723862 6.040479 10.205769 5.188448 5.935374 23 C 7.539159 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662375 11.190289 5.228219 6.633948 25 C 7.157462 5.454973 6.714674 4.048598 2.101174 26 C 4.722967 8.749607 12.494565 6.593581 7.747923 27 C 4.999982 8.099072 11.140531 4.953525 6.725514 28 C 6.100823 10.027779 13.603024 7.517124 8.763952 29 C 6.319826 9.463597 12.365184 6.122395 7.870868 30 C 6.794695 10.356166 13.551335 7.320721 8.825410 31 C 8.222057 11.748616 14.814038 8.546309 10.060216 32 H 2.777786 2.337278 6.101142 3.316702 4.136290 33 H 3.336004 3.898455 7.469111 2.614864 2.077558 34 H 3.494703 2.318613 6.360007 3.368834 2.063777 35 H 4.400018 4.956689 6.961349 2.559481 5.236199 36 H 4.789094 3.899933 5.474890 3.134128 5.219728 37 H 3.803907 4.596148 7.095943 3.870897 5.975643 38 H 5.272654 4.631070 6.425940 0.978405 2.456911 39 H 6.527120 4.507291 4.507515 2.344054 3.878995 40 H 6.968598 2.577429 2.617593 5.860255 5.266931 41 H 8.409205 5.207390 2.604827 4.775316 5.486750 42 H 5.952722 3.521143 6.183829 4.903522 2.135492 43 H 2.455603 6.854781 11.166507 6.236172 6.769878 44 H 8.089367 6.458297 7.225105 4.645606 3.142809 45 H 4.451788 8.718647 12.727379 7.086316 7.984252 46 H 4.934572 7.489702 10.225530 4.036686 6.091094 47 H 6.796939 10.879880 14.592148 8.551931 9.659133 48 H 7.142921 9.943558 12.487799 6.277640 8.182299 6 7 8 9 10 6 N 0.000000 7 N 5.101592 0.000000 8 N 6.975449 2.262421 0.000000 9 N 7.636524 10.690633 12.668417 0.000000 10 C 3.249970 3.008316 4.536204 10.423937 0.000000 11 C 2.507003 4.489736 5.987257 10.085182 1.572224 12 C 3.594564 2.448726 3.626187 10.460642 1.555469 13 C 4.699040 3.474865 4.471757 11.876182 1.542524 14 C 3.052679 5.432923 7.086169 10.151986 2.572131 15 C 1.300049 4.923063 6.534030 8.898670 2.579089 16 C 5.544813 4.371207 4.768282 12.973615 2.584747 17 C 5.536543 3.756877 4.790407 12.280981 2.561133 18 C 1.385137 6.021919 7.786587 6.883030 4.476233 19 C 6.879924 5.300678 5.332349 14.276873 3.879293 20 C 6.874074 4.791872 5.348461 13.640217 3.859004 21 C 6.071182 2.209495 1.328106 12.277289 3.633285 22 C 2.321392 6.534290 8.006505 7.792607 4.860408 23 C 7.429815 5.449915 5.580038 14.556133 4.346131 24 C 2.464491 6.721496 8.615411 5.408929 5.583475 25 C 6.411548 1.326975 1.359074 11.712121 4.165253 26 C 3.758756 7.884406 9.661919 4.843262 6.870313 27 C 2.843883 6.539100 8.615608 4.844084 5.650710 28 C 4.896320 8.738710 10.580737 3.518778 7.971357 29 C 4.232140 7.541686 9.630707 3.518998 6.943183 30 C 5.092922 8.591420 10.572668 2.595946 8.010154 31 C 6.490362 9.719355 11.703568 1.164503 9.329053 32 H 3.335627 5.005870 6.149023 10.970522 2.149293 33 H 2.967574 2.749340 4.169464 9.486401 2.168151 34 H 4.086276 3.319493 3.931708 11.153679 2.198923 35 H 2.834957 5.341287 7.232173 9.379129 2.853575 36 H 4.090518 5.570205 7.055077 11.122082 2.787669 37 H 3.281385 6.433148 8.042162 10.193023 3.518991 38 H 3.805472 1.944136 4.082202 9.749163 1.947734 39 H 5.319034 3.592952 5.007481 11.589557 2.725975 40 H 7.606587 6.136825 5.891893 15.110991 4.740135 41 H 7.619213 5.362699 5.928900 14.056266 4.728916 42 H 6.426539 3.239004 2.155278 12.890797 4.038760 43 H 3.364660 7.402599 8.758825 7.761413 5.882716 44 H 7.113899 2.106051 2.154545 11.862014 5.001776 45 H 4.121817 8.286670 9.904514 5.642994 7.158836 46 H 2.464533 5.819812 7.981693 5.660366 4.877945 47 H 5.861692 9.676680 11.438377 3.502195 8.946547 48 H 4.859280 7.686183 9.837568 3.502664 7.270012 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543015 2.545049 0.000000 14 C 1.539896 3.930676 3.090272 0.000000 15 C 1.512690 2.934176 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830848 4.512542 17 C 3.595625 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487543 5.952374 4.305168 2.232450 19 C 4.455728 4.424712 2.458301 4.853453 5.853151 20 C 4.771170 4.823678 2.447805 4.713509 6.206885 21 C 4.946119 2.546769 3.675653 6.175909 5.475166 22 C 3.934203 4.642534 6.244014 4.770263 2.452308 23 C 5.093936 5.107460 2.803661 5.200852 6.559919 24 C 4.962743 5.602471 7.088416 5.365040 3.598182 25 C 5.687594 3.498804 4.298705 6.632433 6.185608 26 C 6.197984 6.732906 8.383729 6.649495 4.749573 27 C 5.245228 5.863120 7.108047 5.410376 4.138064 28 C 7.392169 7.861574 9.489703 7.728934 5.999436 29 C 6.610495 7.127995 8.378962 6.687824 5.526464 30 C 7.576838 8.041555 9.495013 7.752572 6.331706 31 C 8.953781 9.363788 10.795772 9.062208 7.744768 32 H 1.093016 2.828311 2.647814 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169260 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163098 35 H 2.176667 4.218145 3.561038 1.090707 2.764556 36 H 2.180660 4.265728 2.717937 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722748 38 H 3.239520 2.427728 2.752695 3.809606 3.776345 39 H 3.791263 3.890161 2.135203 3.684456 4.987734 40 H 5.161795 5.108011 3.433496 5.623172 6.488257 41 H 5.656517 5.730080 3.432543 5.424212 7.066414 42 H 5.137816 2.884391 3.975481 6.451799 5.662993 43 H 4.967882 5.528197 7.248652 5.805892 3.511741 44 H 6.536370 4.482800 5.100660 7.351549 7.021486 45 H 6.385637 6.902440 8.649080 6.958719 4.881145 46 H 4.594127 5.277103 6.269400 4.646653 3.731805 47 H 8.330816 8.757035 10.470382 8.705191 6.895198 48 H 7.071108 7.562049 8.627961 7.012771 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680966 6.871087 0.000000 19 C 1.387749 2.791077 8.042653 0.000000 20 C 2.762621 1.394961 8.206905 2.430580 0.000000 21 C 3.832507 4.349182 6.861706 4.598944 5.043239 22 C 6.704450 7.352525 1.374925 8.056760 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956124 7.852017 1.474281 9.310962 9.222941 25 C 4.978431 4.408491 7.282082 5.663212 5.153947 26 C 9.169250 9.210934 2.517340 10.538406 10.578971 27 C 8.162273 7.638983 2.491444 9.468326 9.013338 28 C 10.367460 10.208167 3.789822 11.729690 11.589789 29 C 9.484809 8.809046 3.773598 10.774431 10.173946 30 C 10.516858 10.035577 4.287108 11.844817 11.413530 31 C 11.864213 11.255070 5.718535 13.178144 12.623898 32 H 2.750864 3.875860 4.322178 3.984722 4.844648 33 H 4.150753 4.513164 3.658938 5.485816 5.770664 34 H 2.899294 4.129585 4.835642 4.175034 5.123456 35 H 4.565528 3.870039 4.130934 5.586553 5.018387 36 H 3.363656 3.039887 5.372649 4.149513 3.879230 37 H 4.544632 4.663528 4.312679 5.509716 5.607947 38 H 4.046032 2.921000 4.973093 5.105998 4.245967 39 H 3.357232 1.083063 6.672828 3.874101 2.149127 40 H 2.155451 3.874016 8.687992 1.082999 3.416599 41 H 3.846357 2.168142 8.978543 3.405853 1.083820 42 H 3.757874 4.831641 7.139082 4.450077 5.403114 43 H 7.626416 8.394226 2.219636 8.967047 9.645616 44 H 5.868720 4.968079 7.983561 6.453809 5.624159 45 H 9.290352 9.599856 2.749769 10.661665 10.941999 46 H 7.406497 6.686065 2.681212 8.667621 8.048321 47 H 11.295301 11.235183 4.663543 12.666256 12.615653 48 H 9.824353 8.891511 4.640254 11.059947 10.223862 21 22 23 24 25 21 C 0.000000 22 C 6.943527 0.000000 23 C 5.130005 8.900169 0.000000 24 C 7.838917 2.544336 9.852678 0.000000 25 C 2.099243 7.726555 5.714732 7.954825 0.000000 26 C 8.875672 3.033753 11.155501 1.407340 9.062525 27 C 8.003082 3.787534 9.818639 1.406729 7.763459 28 C 9.906659 4.420198 12.263399 2.432170 9.877373 29 C 9.130087 4.971519 11.055680 2.432768 8.695395 30 C 10.028776 5.233344 12.225636 2.812984 9.716007 31 C 11.250192 6.641052 13.498709 4.244427 10.785192 32 H 4.989970 4.226873 4.861454 5.705591 6.084174 33 H 3.204355 3.880153 6.150062 4.679487 3.884461 34 H 2.654965 4.679905 5.113835 6.092495 4.152840 35 H 6.455832 4.891575 5.747999 4.941102 6.582911 36 H 6.208078 5.794534 4.341098 6.430687 6.653213 37 H 7.054674 4.629023 5.957085 5.383665 7.647135 38 H 3.702101 5.725645 5.152249 5.656570 3.169411 39 H 4.719949 7.344052 3.376299 7.485028 4.333617 40 H 5.113700 8.551065 2.165314 10.020545 6.413255 41 H 5.820935 9.491623 2.147142 9.899236 5.615620 42 H 1.080711 7.015114 5.214204 8.232838 3.158100 43 H 7.691225 1.079839 9.873396 2.951836 8.542285 44 H 3.144123 8.542133 6.317041 8.513851 1.081197 45 H 9.027657 2.735456 11.396733 2.167940 9.441595 46 H 7.410900 4.055405 8.919619 2.150498 7.067359 47 H 10.752626 5.077621 13.250703 3.414145 10.782863 48 H 9.454933 5.912854 11.209527 3.415018 8.794095 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831101 6.161244 8.101670 7.543504 8.420671 33 H 5.753292 4.998520 6.856769 6.234807 7.071557 34 H 7.117683 6.554845 8.336584 7.860131 8.672308 35 H 6.286234 4.731046 7.231257 5.922666 7.081961 36 H 7.731440 6.402887 8.796277 7.649315 8.767338 37 H 6.553809 5.576847 7.656976 6.835747 7.786741 38 H 6.978448 5.314508 7.832551 6.387602 7.581290 39 H 8.873466 7.092924 9.763111 8.170507 9.456585 40 H 11.189023 10.286717 12.429258 11.620366 12.634574 41 H 11.280859 9.559667 12.219540 10.643292 11.935887 42 H 9.202234 8.557364 10.313810 9.740923 10.566298 43 H 2.922950 4.331335 4.262293 5.333471 5.311595 44 H 9.618374 8.172814 10.319870 8.981448 10.032725 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389800 3.253810 0.000000 34 H 10.033428 2.624755 1.777929 0.000000 35 H 8.326912 3.063757 4.293058 4.776095 0.000000 36 H 10.051045 2.499779 4.737127 4.549188 1.775339 37 H 9.100659 2.477727 4.869402 4.902242 1.773615 38 H 8.747903 4.050805 2.623052 3.475685 3.514877 39 H 10.607213 4.338213 4.556550 4.591279 3.577592 40 H 13.994741 4.506944 6.160115 4.655398 6.452258 41 H 13.083879 5.824746 6.625286 6.122375 5.582338 42 H 11.834154 4.954498 3.585457 2.555200 6.888083 43 H 6.648786 5.159574 4.729069 5.470679 5.943699 44 H 11.003394 7.017011 4.781301 5.205437 7.182647 45 H 4.589074 6.864609 5.938123 7.127204 6.754557 46 H 4.603498 5.596327 4.534375 6.063018 3.865516 47 H 2.682211 8.978479 7.732972 9.167276 8.253043 48 H 2.681945 8.070587 6.734697 8.387542 6.132263 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018175 4.842825 0.000000 39 H 3.205534 4.743866 2.432165 0.000000 40 H 4.946113 6.148564 6.084001 4.957014 0.000000 41 H 4.553337 6.318745 4.792740 2.499018 4.304711 42 H 6.468373 7.230196 4.530798 5.379988 4.749022 43 H 6.824758 5.582124 6.726598 8.406997 9.393428 44 H 7.344411 8.397263 3.696004 4.728861 7.239126 45 H 8.043958 6.773306 7.495847 9.373904 11.223377 46 H 5.569436 4.954993 4.423325 6.083632 9.538665 47 H 9.783374 8.575165 8.855435 10.816972 13.327645 48 H 7.891960 7.241843 6.479732 8.146969 11.964006 41 42 43 44 45 41 H 0.000000 42 H 6.270247 0.000000 43 H 10.538442 7.691450 0.000000 44 H 5.900740 4.174122 9.359323 0.000000 45 H 11.715191 9.232213 2.257331 10.079509 0.000000 46 H 8.547436 8.027644 4.805934 7.453456 4.302943 47 H 13.267457 11.112651 4.708279 11.231218 2.452842 48 H 10.589549 10.154199 6.355299 8.962415 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690293 0.0620678 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1923017464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2431 663. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000729 -0.000003361 -0.000002394 2 9 0.000000452 -0.000002888 -0.000000761 3 9 -0.000000084 0.000000843 -0.000000202 4 8 -0.000000286 0.000001591 0.000000628 5 7 -0.000000240 -0.000001163 0.000003152 6 7 0.000000204 -0.000000094 -0.000001547 7 7 -0.000000594 0.000000141 0.000004315 8 7 -0.000000642 -0.000001363 0.000005940 9 7 -0.000000361 0.000003530 -0.000000014 10 6 -0.000000013 -0.000000033 0.000000156 11 6 0.000000220 -0.000000473 -0.000001872 12 6 -0.000000003 -0.000001499 0.000001473 13 6 -0.000000029 0.000000149 -0.000000012 14 6 0.000000213 0.000001092 -0.000003166 15 6 0.000000328 -0.000001124 -0.000001792 16 6 0.000000170 -0.000001235 -0.000000528 17 6 -0.000000250 0.000001828 0.000000413 18 6 0.000000298 -0.000001071 -0.000001576 19 6 0.000000194 -0.000001049 -0.000000504 20 6 -0.000000317 0.000002074 0.000000312 21 6 0.000000039 -0.000002574 0.000004272 22 6 0.000000570 -0.000002826 -0.000002113 23 6 -0.000000035 0.000000626 -0.000000124 24 6 0.000000160 -0.000000103 -0.000001304 25 6 -0.000000439 -0.000000023 0.000005494 26 6 0.000000345 -0.000000949 -0.000001490 27 6 -0.000000119 0.000001737 -0.000000818 28 6 0.000000145 -0.000000003 -0.000001280 29 6 -0.000000164 0.000002650 -0.000000346 30 6 -0.000000052 0.000001810 -0.000000662 31 6 -0.000000596 0.000002616 -0.000000150 32 1 0.000000469 -0.000001629 -0.000002327 33 1 0.000000005 -0.000001662 0.000001565 34 1 0.000000271 -0.000002889 0.000000985 35 1 0.000000024 0.000002254 -0.000002719 36 1 0.000000171 0.000001531 -0.000003210 37 1 0.000000408 0.000000729 -0.000004507 38 1 -0.000000393 0.000001607 0.000001936 39 1 -0.000000447 0.000002954 0.000000702 40 1 0.000000372 -0.000002185 -0.000000867 41 1 -0.000000493 0.000003380 0.000000580 42 1 0.000000005 -0.000003598 0.000003851 43 1 0.000000722 -0.000003828 -0.000002342 44 1 -0.000000905 0.000001129 0.000006673 45 1 0.000000504 -0.000002343 -0.000001931 46 1 -0.000000241 0.000002376 -0.000000589 47 1 0.000000209 -0.000000715 -0.000001329 48 1 -0.000000526 0.000004033 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006673 RMS 0.000001828 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 0.000000035 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 21 48 DE= -3.64D-11 DEPred=-4.16D-12 R= 8.74D+00 Trust test= 8.74D+00 RLast= 9.50D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00210 0.00251 0.00324 0.00540 Eigenvalues --- 0.00708 0.00963 0.01417 0.01423 0.01474 Eigenvalues --- 0.01737 0.01764 0.01893 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02118 0.02131 Eigenvalues --- 0.02133 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02265 0.02403 Eigenvalues --- 0.02445 0.02601 0.02924 0.03763 0.04339 Eigenvalues --- 0.04799 0.04916 0.05314 0.05503 0.05590 Eigenvalues --- 0.05619 0.05801 0.05879 0.06430 0.07128 Eigenvalues --- 0.07952 0.08341 0.08371 0.09405 0.12639 Eigenvalues --- 0.14132 0.14967 0.15684 0.15979 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16023 Eigenvalues --- 0.16030 0.16059 0.16135 0.16373 0.17102 Eigenvalues --- 0.17836 0.18931 0.19467 0.20005 0.21980 Eigenvalues --- 0.22436 0.22739 0.22971 0.23924 0.24000 Eigenvalues --- 0.24259 0.24329 0.24850 0.24948 0.24995 Eigenvalues --- 0.25100 0.25574 0.25774 0.26139 0.26318 Eigenvalues --- 0.27432 0.28088 0.28576 0.28848 0.30463 Eigenvalues --- 0.31403 0.31816 0.33699 0.34300 0.34435 Eigenvalues --- 0.34541 0.34689 0.34705 0.34841 0.35115 Eigenvalues --- 0.35373 0.35437 0.35458 0.35538 0.35622 Eigenvalues --- 0.35661 0.35671 0.35786 0.35929 0.36109 Eigenvalues --- 0.36463 0.40650 0.41060 0.41389 0.41566 Eigenvalues --- 0.42053 0.42603 0.43907 0.44226 0.45201 Eigenvalues --- 0.45687 0.46183 0.46288 0.46903 0.47098 Eigenvalues --- 0.47179 0.48194 0.48744 0.49551 0.50484 Eigenvalues --- 0.51282 0.53057 0.53683 0.54898 0.59391 Eigenvalues --- 0.62957 0.63338 1.25467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.15403170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86705 0.13295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 -0.00000 0.00000 0.00000 3.33804 R2 3.25763 -0.00000 -0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 0.00000 -0.00000 0.00000 0.00000 2.57288 R4 2.54978 0.00000 -0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 0.00000 0.00000 2.67580 R6 1.84892 -0.00000 0.00000 0.00000 0.00000 1.84892 R7 2.57539 -0.00000 -0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 -0.00000 -0.00000 -0.00000 -0.00000 2.75629 R9 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 0.00000 0.00000 0.00000 0.00000 2.50976 R14 2.56828 0.00000 -0.00000 0.00000 0.00000 2.56828 R15 2.20059 0.00000 -0.00000 0.00000 0.00000 2.20059 R16 2.97107 0.00000 -0.00000 -0.00000 -0.00000 2.97107 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85857 0.00000 0.00000 0.00000 0.00000 2.85857 R21 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 -0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59823 -0.00000 -0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 0.00000 -0.00000 0.00000 0.00000 2.78599 R34 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 -0.00000 -0.00000 -0.00000 -0.00000 2.62414 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65949 0.00000 0.00000 0.00000 0.00000 2.65949 R41 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04911 0.00000 -0.00000 -0.00000 -0.00000 2.04911 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62403 R46 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 -0.00000 0.00000 -0.00000 -0.00000 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2.11161 A73 2.07516 0.00000 -0.00000 -0.00000 -0.00000 2.07516 A74 2.09641 0.00000 -0.00000 0.00000 0.00000 2.09641 A75 2.09267 0.00000 -0.00000 0.00000 0.00000 2.09267 A76 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09227 0.00000 -0.00000 0.00000 0.00000 2.09227 A79 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09231 0.00000 -0.00000 0.00000 0.00000 2.09231 A81 2.08921 0.00000 -0.00000 0.00000 0.00000 2.08921 A82 2.09636 -0.00000 -0.00000 -0.00000 -0.00000 2.09636 A83 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A84 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 A85 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D2 3.11224 0.00000 0.00000 -0.00000 -0.00000 3.11224 D3 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D4 3.13687 -0.00000 -0.00000 0.00000 0.00000 3.13687 D5 -2.79948 -0.00000 -0.00000 0.00000 0.00000 -2.79948 D6 -0.72194 0.00000 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0.00000 0.00000 0.00000 1.05668 D62 -1.02960 0.00000 0.00000 0.00000 0.00000 -1.02960 D63 1.96096 0.00000 0.00000 0.00001 0.00001 1.96097 D64 -1.22152 0.00000 0.00000 0.00001 0.00001 -1.22152 D65 -2.13096 0.00000 0.00000 0.00001 0.00001 -2.13096 D66 0.96974 0.00000 0.00000 0.00001 0.00001 0.96975 D67 -0.07588 0.00000 0.00000 0.00001 0.00001 -0.07588 D68 3.02482 0.00000 0.00000 0.00001 0.00001 3.02482 D69 -0.00160 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D70 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D71 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D72 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12987 0.00000 0.00000 0.00000 0.00000 -3.12987 D77 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D78 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00298 D79 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D80 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D81 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13294 0.00000 0.00000 0.00000 0.00000 3.13294 D84 -0.00729 -0.00000 0.00000 0.00000 0.00000 -0.00729 D85 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D86 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D87 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D88 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D89 -3.09380 -0.00000 -0.00000 -0.00000 -0.00000 -3.09380 D90 0.04831 0.00000 -0.00000 -0.00000 -0.00000 0.04831 D91 0.04906 0.00000 -0.00000 -0.00000 -0.00000 0.04905 D92 -3.09202 0.00000 0.00000 -0.00000 -0.00000 -3.09202 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D100 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D102 0.00580 0.00000 0.00000 -0.00000 0.00000 0.00580 D103 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D104 -3.13631 -0.00000 -0.00000 -0.00000 -0.00000 -3.13631 D105 3.13977 -0.00000 -0.00000 -0.00000 -0.00000 3.13977 D106 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D107 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D108 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D109 -0.00106 0.00000 -0.00000 0.00000 0.00000 -0.00106 D110 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D111 3.13709 0.00000 0.00000 0.00000 0.00000 3.13709 D112 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D113 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D114 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D115 3.14015 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D119 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D120 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D121 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D124 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.364140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779445 2.571808 2 9 0 -3.577807 -1.140209 1.742693 3 9 0 -7.049391 -1.128019 -1.421139 4 8 0 -0.882507 0.274770 -1.279516 5 7 0 -2.122596 2.064597 0.712731 6 7 0 1.551615 -1.020555 0.240177 7 7 0 -1.799609 2.771092 -0.407034 8 7 0 -3.447861 3.818557 0.735173 9 7 0 8.668362 0.996690 -1.656963 10 6 0 -1.573773 -0.217352 -0.145963 11 6 0 -0.893148 -1.575372 0.259522 12 6 0 -1.443532 0.809636 1.014992 13 6 0 -3.058535 -0.466844 -0.481551 14 6 0 -0.817722 -2.546389 -0.933255 15 6 0 0.479934 -1.401386 0.869936 16 6 0 -3.987575 -0.911356 0.464641 17 6 0 -3.547676 -0.258865 -1.777340 18 6 0 2.666124 -0.992171 1.062168 19 6 0 -5.327019 -1.141145 0.183689 20 6 0 -4.884570 -0.475332 -2.111666 21 6 0 -3.105483 2.705690 1.374057 22 6 0 2.426391 -1.373057 2.361349 23 6 0 -5.751935 -0.913070 -1.119510 24 6 0 3.961224 -0.571640 0.497036 25 6 0 -2.625624 3.807889 -0.346906 26 6 0 5.140508 -0.575934 1.265071 27 6 0 4.033301 -0.152271 -0.843793 28 6 0 6.350551 -0.174242 0.717583 29 6 0 5.238599 0.251392 -1.402778 30 6 0 6.408772 0.243743 -0.624366 31 6 0 7.654736 0.658801 -1.193863 32 1 0 -1.532600 -2.017243 1.027985 33 1 0 -0.385136 1.023932 1.175866 34 1 0 -1.874896 0.421361 1.936494 35 1 0 -0.168854 -2.144757 -1.712552 36 1 0 -1.810796 -2.717762 -1.355453 37 1 0 -0.414506 -3.508055 -0.604949 38 1 0 -1.073014 1.232087 -1.346812 39 1 0 -2.850954 0.074869 -2.536435 40 1 0 -6.007258 -1.483922 0.953537 41 1 0 -5.250438 -0.310821 -3.118513 42 1 0 -3.527338 2.336509 2.298005 43 1 0 3.115915 -1.435742 3.190011 44 1 0 -2.627045 4.576915 -1.106896 45 1 0 5.119627 -0.898225 2.300202 46 1 0 3.128920 -0.146623 -1.439785 47 1 0 7.251668 -0.183107 1.320691 48 1 0 5.280161 0.573195 -2.437603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466622 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665271 4.289587 6.326004 0.000000 5 N 5.154368 3.667321 6.246559 2.951330 0.000000 6 N 2.575295 5.346292 8.760640 3.148378 4.820923 7 N 6.012901 4.804331 6.617529 2.798915 1.362839 8 N 7.242506 5.061753 6.487628 4.816475 2.198455 9 N 9.384148 12.887693 15.862463 9.585548 11.099579 10 C 3.910679 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406611 3.868632 12 C 3.741915 2.981036 6.412090 2.421899 1.458567 13 C 5.065635 2.381245 4.152940 2.433482 2.951353 14 C 3.921319 4.093423 6.409641 2.843068 5.066869 15 C 1.766412 4.158748 7.874928 3.047275 4.337155 16 C 5.270188 1.361507 3.602475 3.753722 3.520794 17 C 6.310400 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028783 4.436373 5.691905 19 C 6.573871 2.343126 2.354190 4.888708 4.563440 20 C 7.452943 4.123806 2.364165 4.155916 4.696483 21 C 6.043753 3.892290 6.169673 4.229946 1.347004 22 C 1.723862 6.040476 10.205768 5.188453 5.935376 23 C 7.539158 3.601477 1.349286 5.014768 5.039415 24 C 3.997904 7.662370 11.190290 5.228219 6.633939 25 C 7.157470 5.454975 6.714677 4.048598 2.101174 26 C 4.722968 8.749602 12.494565 6.593582 7.747913 27 C 4.999982 8.099067 11.140532 4.953523 6.725499 28 C 6.100823 10.027773 13.603024 7.517123 8.763940 29 C 6.319826 9.463592 12.365185 6.122392 7.870851 30 C 6.794695 10.356160 13.551336 7.320719 8.825394 31 C 8.222057 11.748609 14.814038 8.546305 10.060198 32 H 2.777785 2.337278 6.101140 3.316701 4.136291 33 H 3.336013 3.898455 7.469111 2.614865 2.077558 34 H 3.494709 2.318613 6.360006 3.368835 2.063777 35 H 4.400015 4.956692 6.961355 2.559480 5.236198 36 H 4.789091 3.899938 5.474894 3.134125 5.219728 37 H 3.803901 4.596150 7.095945 3.870896 5.975643 38 H 5.272661 4.631071 6.425940 0.978405 2.456911 39 H 6.527122 4.507291 4.507515 2.344054 3.878995 40 H 6.968595 2.577428 2.617593 5.860255 5.266931 41 H 8.409205 5.207390 2.604827 4.775316 5.486751 42 H 5.952727 3.521148 6.183838 4.903524 2.135492 43 H 2.455603 6.854778 11.166505 6.236177 6.769881 44 H 8.089375 6.458298 7.225107 4.645606 3.142809 45 H 4.451789 8.718643 12.727379 7.086319 7.984246 46 H 4.934572 7.489698 10.225532 4.036683 6.091079 47 H 6.796939 10.879874 14.592147 8.551931 9.659121 48 H 7.142921 9.943552 12.487801 6.277635 8.182279 6 7 8 9 10 6 N 0.000000 7 N 5.101586 0.000000 8 N 6.975441 2.262421 0.000000 9 N 7.636524 10.690615 12.668389 0.000000 10 C 3.249968 3.008315 4.536206 10.423931 0.000000 11 C 2.507003 4.489735 5.987258 10.085182 1.572224 12 C 3.594557 2.448726 3.626187 10.460627 1.555469 13 C 4.699039 3.474864 4.471761 11.876179 1.542524 14 C 3.052682 5.432920 7.086171 10.151992 2.572131 15 C 1.300049 4.923063 6.534029 8.898670 2.579089 16 C 5.544812 4.371206 4.768287 12.973611 2.584747 17 C 5.536543 3.756876 4.790413 12.280980 2.561133 18 C 1.385137 6.021917 7.786580 6.883030 4.476232 19 C 6.879923 5.300676 5.332355 14.276870 3.879293 20 C 6.874075 4.791870 5.348468 13.640218 3.859004 21 C 6.071174 2.209495 1.328106 12.277263 3.633287 22 C 2.321392 6.534294 8.006505 7.792607 4.860410 23 C 7.429815 5.449913 5.580045 14.556133 4.346131 24 C 2.464491 6.721488 8.615397 5.408929 5.583472 25 C 6.411541 1.326975 1.359074 11.712096 4.165253 26 C 3.758756 7.884399 9.661905 4.843261 6.870311 27 C 2.843883 6.539087 8.615590 4.844084 5.650706 28 C 4.896320 8.738699 10.580719 3.518778 7.971354 29 C 4.232140 7.541670 9.630685 3.518998 6.943178 30 C 5.092922 8.591406 10.572646 2.595945 8.010150 31 C 6.490362 9.719338 11.703542 1.164503 9.329047 32 H 3.335628 5.005870 6.149026 10.970522 2.149293 33 H 2.967565 2.749341 4.169463 9.486384 2.168151 34 H 4.086269 3.319492 3.931708 11.153664 2.198922 35 H 2.834959 5.341284 7.232175 9.379134 2.853575 36 H 4.090521 5.570202 7.055081 11.122087 2.787669 37 H 3.281391 6.433147 8.042164 10.193034 3.518991 38 H 3.805470 1.944135 4.082203 9.749154 1.947735 39 H 5.319036 3.592951 5.007486 11.589558 2.725975 40 H 7.606586 6.136823 5.891899 15.110987 4.740135 41 H 7.619215 5.362697 5.928907 14.056269 4.728916 42 H 6.426531 3.239003 2.155278 12.890771 4.038762 43 H 3.364660 7.402606 8.758826 7.761414 5.882719 44 H 7.113893 2.106051 2.154545 11.861989 5.001776 45 H 4.121817 8.286667 9.904503 5.642993 7.158835 46 H 2.464532 5.819798 7.981675 5.660366 4.877940 47 H 5.861692 9.676670 11.438359 3.502195 8.946544 48 H 4.859280 7.686163 9.837542 3.502664 7.270006 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120394 1.398566 3.830851 4.512541 17 C 3.595624 3.655986 1.400565 3.660314 4.953288 18 C 3.694967 4.487539 5.952374 4.305170 2.232450 19 C 4.455728 4.424712 2.458301 4.853456 5.853150 20 C 4.771170 4.823678 2.447805 4.713511 6.206885 21 C 4.946121 2.546769 3.675658 6.175912 5.475165 22 C 3.934203 4.642535 6.244014 4.770262 2.452308 23 C 5.093936 5.107460 2.803661 5.200854 6.559919 24 C 4.962743 5.602463 7.088415 5.365043 3.598182 25 C 5.687594 3.498803 4.298707 6.632433 6.185608 26 C 6.197984 6.732899 8.383727 6.649498 4.749574 27 C 5.245229 5.863109 7.108045 5.410381 4.138063 28 C 7.392169 7.861564 9.489701 7.728938 5.999436 29 C 6.610495 7.127982 8.378959 6.687829 5.526464 30 C 7.576838 8.041542 9.495010 7.752577 6.331706 31 C 8.953781 9.363774 10.795769 9.062213 7.744767 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593088 34 H 2.786217 1.089036 2.834934 4.261528 3.163097 35 H 2.176667 4.218144 3.561041 1.090707 2.764556 36 H 2.180660 4.265728 2.717938 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239519 2.427728 2.752696 3.809604 3.776347 39 H 3.791263 3.890161 2.135203 3.684456 4.987735 40 H 5.161795 5.108011 3.433496 5.623176 6.488255 41 H 5.656517 5.730080 3.432543 5.424213 7.066415 42 H 5.137818 2.884391 3.975487 6.451803 5.662991 43 H 4.967882 5.528200 7.248653 5.805890 3.511741 44 H 6.536370 4.482800 5.100661 7.351549 7.021486 45 H 6.385638 6.902435 8.649079 6.958721 4.881146 46 H 4.594127 5.277090 6.269398 4.646658 3.731805 47 H 8.330817 8.757025 10.470380 8.705195 6.895198 48 H 7.071108 7.562034 8.627958 7.012777 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871088 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762621 1.394962 8.206907 2.430580 0.000000 21 C 3.832512 4.349187 6.861698 4.598950 5.043245 22 C 6.704449 7.352527 1.374925 8.056758 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956121 7.852018 1.474281 9.310960 9.222942 25 C 4.978433 4.408493 7.282078 5.663215 5.153950 26 C 9.169247 9.210935 2.517340 10.538404 10.578972 27 C 8.162271 7.638984 2.491444 9.468325 9.013340 28 C 10.367457 10.208168 3.789822 11.729688 11.589790 29 C 9.484805 8.809046 3.773598 10.774429 10.173948 30 C 10.516854 10.035577 4.287108 11.844815 11.413531 31 C 11.864208 11.255069 5.718535 13.178141 12.623899 32 H 2.750862 3.875858 4.322178 3.984721 4.844646 33 H 4.150753 4.513164 3.658932 5.485816 5.770664 34 H 2.899293 4.129585 4.835636 4.175034 5.123456 35 H 4.565531 3.870042 4.130935 5.586558 5.018391 36 H 3.363660 3.039887 5.372650 4.149518 3.879231 37 H 4.544633 4.663528 4.312682 5.509718 5.607948 38 H 4.046032 2.921001 4.973093 5.105998 4.245968 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874015 8.687989 1.082999 3.416599 41 H 3.846356 2.168142 8.978545 3.405853 1.083820 42 H 3.757881 4.831648 7.139073 4.450085 5.403122 43 H 7.626414 8.394228 2.219636 8.967045 9.645617 44 H 5.868722 4.968081 7.983557 6.453811 5.624161 45 H 9.290349 9.599858 2.749770 10.661662 10.942000 46 H 7.406494 6.686066 2.681212 8.667620 8.048323 47 H 11.295298 11.235184 4.663543 12.666253 12.615654 48 H 9.824349 8.891511 4.640254 11.059945 10.223864 21 22 23 24 25 21 C 0.000000 22 C 6.943526 0.000000 23 C 5.130011 8.900168 0.000000 24 C 7.838904 2.544336 9.852678 0.000000 25 C 2.099243 7.726558 5.714735 7.954815 0.000000 26 C 8.875658 3.033753 11.155501 1.407340 9.062515 27 C 8.003065 3.787534 9.818639 1.406729 7.763443 28 C 9.906641 4.420198 12.263398 2.432170 9.877359 29 C 9.130066 4.971519 11.055680 2.432768 8.695375 30 C 10.028755 5.233344 12.225636 2.812984 9.715988 31 C 11.250168 6.641052 13.498709 4.244426 10.785170 32 H 4.989973 4.226872 4.861453 5.705592 6.084176 33 H 3.204353 3.880156 6.150062 4.679477 3.884461 34 H 2.654965 4.679905 5.113834 6.092486 4.152840 35 H 6.455834 4.891573 5.748004 4.941105 6.582910 36 H 6.208082 5.794533 4.341101 6.430690 6.653212 37 H 7.054676 4.629021 5.957086 5.383671 7.647135 38 H 3.702103 5.725650 5.152249 5.656567 3.169411 39 H 4.719953 7.344055 3.376299 7.485031 4.333619 40 H 5.113705 8.551062 2.165314 10.020543 6.413257 41 H 5.820941 9.491624 2.147142 9.899239 5.615623 42 H 1.080711 7.015111 5.214212 8.232823 3.158101 43 H 7.691226 1.079839 9.873395 2.951836 8.542290 44 H 3.144123 8.542137 6.317043 8.513842 1.081197 45 H 9.027646 2.735457 11.396733 2.167940 9.441589 46 H 7.410883 4.055405 8.919619 2.150498 7.067343 47 H 10.752608 5.077622 13.250702 3.414145 10.782849 48 H 9.454909 5.912854 11.209527 3.415018 8.794071 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431442 32 H 6.831102 6.161244 8.101671 7.543504 8.420671 33 H 5.753283 4.998506 6.856757 6.234791 7.071542 34 H 7.117675 6.554833 8.336573 7.860117 8.672295 35 H 6.286236 4.731052 7.231260 5.922672 7.081966 36 H 7.731443 6.402891 8.796281 7.649320 8.767343 37 H 6.553814 5.576855 7.656983 6.835757 7.786750 38 H 6.978447 5.314501 7.832547 6.387594 7.581284 39 H 8.873469 7.092925 9.763113 8.170509 9.456587 40 H 11.189020 10.286715 12.429254 11.620363 12.634571 41 H 11.280862 9.559670 12.219542 10.643295 11.935890 42 H 9.202218 8.557346 10.313791 9.740901 10.566276 43 H 2.922950 4.331336 4.262294 5.333472 5.311595 44 H 9.618365 8.172798 10.319856 8.981428 10.032706 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878637 1.084357 3.414457 2.162388 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389784 3.253812 0.000000 34 H 10.033414 2.624757 1.777929 0.000000 35 H 8.326917 3.063757 4.293056 4.776095 0.000000 36 H 10.051050 2.499780 4.737126 4.549189 1.775339 37 H 9.100669 2.477726 4.869401 4.902243 1.773615 38 H 8.747895 4.050806 2.623053 3.475685 3.514875 39 H 10.607214 4.338212 4.556551 4.591279 3.577595 40 H 13.994737 4.506943 6.160115 4.655397 6.452262 41 H 13.083881 5.824744 6.625286 6.122375 5.582342 42 H 11.834129 4.954502 3.585455 2.555200 6.888086 43 H 6.648786 5.159573 4.729074 5.470679 5.943697 44 H 11.003372 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864610 5.938117 7.127197 6.754559 46 H 4.603498 5.596327 4.534360 6.063006 3.865522 47 H 2.682211 8.978479 7.732961 9.167266 8.253047 48 H 2.681944 8.070588 6.734679 8.387527 6.132269 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205532 4.743866 2.432165 0.000000 40 H 4.946118 6.148566 6.084001 4.957014 0.000000 41 H 4.553337 6.318746 4.792740 2.499019 4.304710 42 H 6.468379 7.230200 4.530799 5.379993 4.749030 43 H 6.824757 5.582121 6.726604 8.407000 9.393424 44 H 7.344410 8.397263 3.696004 4.728862 7.239127 45 H 8.043961 6.773311 7.495848 9.373907 11.223373 46 H 5.569441 4.955002 4.423317 6.083633 9.538663 47 H 9.783378 8.575172 8.855432 10.816974 13.327641 48 H 7.891966 7.241854 6.479722 8.146970 11.964003 41 42 43 44 45 41 H 0.000000 42 H 6.270255 0.000000 43 H 10.538443 7.691448 0.000000 44 H 5.900742 4.174122 9.359329 0.000000 45 H 11.715193 9.232200 2.257331 10.079504 0.000000 46 H 8.547440 8.027627 4.805934 7.453440 4.302943 47 H 13.267460 11.112631 4.708280 11.231204 2.452842 48 H 10.589553 10.154176 6.355299 8.962391 4.963632 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690291 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1923905947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2536 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2549 2094. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003362 -0.000002427 2 9 0.000000453 -0.000002886 -0.000000817 3 9 -0.000000060 0.000000837 -0.000000201 4 8 -0.000000249 0.000001555 0.000000663 5 7 -0.000000161 -0.000001433 0.000003344 6 7 0.000000190 -0.000000138 -0.000001484 7 7 -0.000000389 0.000000396 0.000003984 8 7 -0.000000299 -0.000001666 0.000005752 9 7 -0.000000484 0.000003475 0.000000032 10 6 -0.000000009 -0.000000071 0.000000045 11 6 0.000000336 -0.000000545 -0.000001822 12 6 0.000000082 -0.000001696 0.000001413 13 6 0.000000001 0.000000199 0.000000012 14 6 0.000000213 0.000001129 -0.000003139 15 6 0.000000316 -0.000001093 -0.000001789 16 6 0.000000202 -0.000001228 -0.000000365 17 6 -0.000000281 0.000001843 0.000000345 18 6 0.000000306 -0.000001031 -0.000001737 19 6 0.000000207 -0.000001065 -0.000000483 20 6 -0.000000279 0.000002089 0.000000302 21 6 -0.000000387 -0.000002042 0.000004230 22 6 0.000000614 -0.000002790 -0.000002111 23 6 -0.000000115 0.000000626 -0.000000191 24 6 0.000000170 -0.000000086 -0.000001297 25 6 -0.000000826 0.000000102 0.000005806 26 6 0.000000240 -0.000000964 -0.000001510 27 6 -0.000000153 0.000001703 -0.000000711 28 6 0.000000120 -0.000000056 -0.000001106 29 6 -0.000000368 0.000002637 -0.000000443 30 6 -0.000000190 0.000001756 -0.000000605 31 6 -0.000000115 0.000002786 -0.000000350 32 1 0.000000457 -0.000001622 -0.000002319 33 1 0.000000063 -0.000001649 0.000001553 34 1 0.000000229 -0.000002893 0.000001026 35 1 0.000000018 0.000002248 -0.000002719 36 1 0.000000163 0.000001525 -0.000003221 37 1 0.000000409 0.000000730 -0.000004509 38 1 -0.000000454 0.000001637 0.000001979 39 1 -0.000000448 0.000002963 0.000000698 40 1 0.000000359 -0.000002195 -0.000000860 41 1 -0.000000482 0.000003379 0.000000595 42 1 0.000000044 -0.000003647 0.000003850 43 1 0.000000758 -0.000003829 -0.000002297 44 1 -0.000000857 0.000001021 0.000006735 45 1 0.000000489 -0.000002350 -0.000001931 46 1 -0.000000229 0.000002374 -0.000000594 47 1 0.000000255 -0.000000709 -0.000001329 48 1 -0.000000494 0.000004036 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006735 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000032 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 21 49 DE= 2.32D-11 DEPred=-2.36D-12 R=-9.81D+00 Trust test=-9.81D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00235 0.00287 0.00314 0.00532 Eigenvalues --- 0.00697 0.00962 0.01408 0.01421 0.01475 Eigenvalues --- 0.01740 0.01749 0.01897 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02104 0.02119 0.02131 Eigenvalues --- 0.02132 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02266 0.02400 Eigenvalues --- 0.02445 0.02594 0.02918 0.03754 0.04389 Eigenvalues --- 0.04798 0.04918 0.05300 0.05504 0.05614 Eigenvalues --- 0.05618 0.05808 0.05864 0.06442 0.07133 Eigenvalues --- 0.07869 0.08343 0.08376 0.09405 0.12597 Eigenvalues --- 0.14176 0.14933 0.15728 0.15982 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16022 Eigenvalues --- 0.16034 0.16065 0.16137 0.16422 0.17106 Eigenvalues --- 0.17832 0.18873 0.19410 0.20080 0.21988 Eigenvalues --- 0.22440 0.22760 0.22995 0.23943 0.24013 Eigenvalues --- 0.24255 0.24341 0.24848 0.24930 0.24996 Eigenvalues --- 0.25098 0.25581 0.25777 0.26124 0.26341 Eigenvalues --- 0.27382 0.28073 0.28605 0.28873 0.30527 Eigenvalues --- 0.31376 0.31781 0.32947 0.34291 0.34428 Eigenvalues --- 0.34540 0.34657 0.34706 0.34840 0.35108 Eigenvalues --- 0.35352 0.35436 0.35460 0.35536 0.35622 Eigenvalues --- 0.35658 0.35671 0.35724 0.35935 0.36118 Eigenvalues --- 0.36183 0.40638 0.41095 0.41389 0.41546 Eigenvalues --- 0.42051 0.42609 0.43870 0.44241 0.45172 Eigenvalues --- 0.45694 0.46156 0.46260 0.46871 0.47105 Eigenvalues --- 0.47148 0.48173 0.48733 0.49446 0.50654 Eigenvalues --- 0.51282 0.53124 0.53660 0.54917 0.59175 Eigenvalues --- 0.62401 0.63283 1.25464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.55063400D-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= 4.07020105D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33804 -0.00000 0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 -0.00000 0.00000 0.00000 0.00000 2.57288 R4 2.54978 -0.00000 0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 -0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 0.00000 0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R10 2.45674 -0.00000 0.00000 0.00000 0.00000 2.45674 R11 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 0.00000 0.00000 0.00000 0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 -0.00000 0.00000 -0.00000 -0.00000 2.56828 R15 2.20059 -0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R24 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59823 0.00000 0.00000 0.00000 0.00000 2.59823 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 0.00000 0.00000 0.00000 0.00000 2.62414 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65949 -0.00000 0.00000 -0.00000 -0.00000 2.65949 R41 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R45 2.62403 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R47 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70503 0.00000 0.00000 0.00000 0.00000 2.70503 A1 1.55797 -0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87556 A3 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A4 1.90667 -0.00000 0.00000 -0.00000 -0.00000 1.90667 A5 2.27507 0.00000 0.00000 0.00000 0.00000 2.27507 A6 1.96256 0.00000 0.00000 -0.00000 -0.00000 1.96256 A7 1.79290 -0.00000 0.00000 -0.00000 -0.00000 1.79290 A8 1.79309 0.00000 0.00000 0.00000 0.00000 1.79309 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A14 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A15 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A16 1.97978 -0.00000 0.00000 -0.00000 -0.00000 1.97978 A17 1.85173 -0.00000 0.00000 -0.00000 -0.00000 1.85173 A18 1.91839 -0.00000 0.00000 0.00000 0.00000 1.91839 A19 1.89475 0.00000 0.00000 0.00000 0.00000 1.89475 A20 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88913 0.00000 0.00000 0.00000 0.00000 1.88913 A23 1.87308 -0.00000 0.00000 -0.00000 -0.00000 1.87308 A24 1.89731 0.00000 0.00000 -0.00000 -0.00000 1.89731 A25 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A26 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A27 2.14555 -0.00000 0.00000 -0.00000 -0.00000 2.14555 A28 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A33 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A34 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10638 0.00000 0.00000 0.00000 0.00000 2.10638 A38 2.19750 -0.00000 0.00000 -0.00000 -0.00000 2.19750 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A41 2.16135 -0.00000 0.00000 -0.00000 -0.00000 2.16135 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 A44 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07738 0.00000 0.00000 0.00000 0.00000 2.07738 A47 2.20731 -0.00000 0.00000 -0.00000 -0.00000 2.20731 A48 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A49 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A50 2.12533 -0.00000 0.00000 -0.00000 -0.00000 2.12533 A51 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A52 2.12071 -0.00000 0.00000 -0.00000 -0.00000 2.12071 A53 2.09524 -0.00000 0.00000 -0.00000 -0.00000 2.09524 A54 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A55 2.14360 -0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21041 0.00000 0.00000 0.00000 0.00000 2.21041 A57 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A58 2.10396 0.00000 0.00000 0.00000 0.00000 2.10396 A59 2.25217 0.00000 0.00000 -0.00000 -0.00000 2.25217 A60 2.06866 -0.00000 0.00000 0.00000 0.00000 2.06866 A61 2.08417 0.00000 0.00000 0.00000 0.00000 2.08417 A62 2.13035 -0.00000 0.00000 -0.00000 -0.00000 2.13035 A63 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A64 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A65 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A66 2.00293 0.00000 0.00000 0.00000 0.00000 2.00293 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15709 -0.00000 0.00000 0.00000 0.00000 2.15709 A69 2.11127 0.00000 0.00000 -0.00000 -0.00000 2.11127 A70 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 A72 2.11161 0.00000 0.00000 -0.00000 -0.00000 2.11161 A73 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A74 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A75 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A76 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00148 D121 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D124 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.486629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779427 2.571814 2 9 0 -3.577808 -1.140209 1.742692 3 9 0 -7.049386 -1.128027 -1.421147 4 8 0 -0.882506 0.274776 -1.279511 5 7 0 -2.122604 2.064599 0.712734 6 7 0 1.551617 -1.020553 0.240178 7 7 0 -1.799616 2.771097 -0.407029 8 7 0 -3.447878 3.818551 0.735171 9 7 0 8.668368 0.996671 -1.656970 10 6 0 -1.573773 -0.217349 -0.145961 11 6 0 -0.893146 -1.575367 0.259526 12 6 0 -1.443536 0.809640 1.014995 13 6 0 -3.058534 -0.466843 -0.481551 14 6 0 -0.817718 -2.546385 -0.933251 15 6 0 0.479936 -1.401379 0.869939 16 6 0 -3.987575 -0.911358 0.464639 17 6 0 -3.547673 -0.258865 -1.777341 18 6 0 2.666125 -0.992165 1.062169 19 6 0 -5.327017 -1.141149 0.183684 20 6 0 -4.884566 -0.475335 -2.111669 21 6 0 -3.105498 2.705686 1.374056 22 6 0 2.426392 -1.373040 2.361353 23 6 0 -5.751932 -0.913075 -1.119515 24 6 0 3.961227 -0.571640 0.497035 25 6 0 -2.625636 3.807889 -0.346904 26 6 0 5.140513 -0.575949 1.265065 27 6 0 4.033301 -0.152260 -0.843791 28 6 0 6.350557 -0.174262 0.717576 29 6 0 5.238601 0.251398 -1.402777 30 6 0 6.408776 0.243733 -0.624370 31 6 0 7.654742 0.658787 -1.193869 32 1 0 -1.532598 -2.017239 1.027989 33 1 0 -0.385141 1.023938 1.175870 34 1 0 -1.874900 0.421363 1.936497 35 1 0 -0.168851 -2.144753 -1.712548 36 1 0 -1.810792 -2.717761 -1.355449 37 1 0 -0.414500 -3.508050 -0.604944 38 1 0 -1.073015 1.232092 -1.346807 39 1 0 -2.850950 0.074871 -2.536435 40 1 0 -6.007257 -1.483928 0.953531 41 1 0 -5.250432 -0.310824 -3.118517 42 1 0 -3.527354 2.336502 2.298001 43 1 0 3.115916 -1.435720 3.190016 44 1 0 -2.627058 4.576916 -1.106893 45 1 0 5.119634 -0.898251 2.300193 46 1 0 3.128918 -0.146600 -1.439779 47 1 0 7.251677 -0.183141 1.320680 48 1 0 5.280160 0.573210 -2.437600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466622 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665267 4.289587 6.326004 0.000000 5 N 5.154361 3.667319 6.246558 2.951330 0.000000 6 N 2.575295 5.346295 8.760640 3.148379 4.820930 7 N 6.012894 4.804330 6.617530 2.798916 1.362839 8 N 7.242499 5.061747 6.487620 4.816474 2.198455 9 N 9.384148 12.887699 15.862464 9.585552 11.099596 10 C 3.910676 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741909 2.981035 6.412090 2.421899 1.458567 13 C 5.065634 2.381245 4.152940 2.433482 2.951352 14 C 3.921322 4.093422 6.409639 2.843070 5.066869 15 C 1.766412 4.158749 7.874928 3.047274 4.337156 16 C 5.270188 1.361507 3.602475 3.753722 3.520793 17 C 6.310398 3.628817 3.625509 2.763281 3.691853 18 C 2.552530 6.282654 10.028783 4.436372 5.691910 19 C 6.573871 2.343126 2.354190 4.888708 4.563439 20 C 7.452942 4.123806 2.364165 4.155916 4.696482 21 C 6.043747 3.892285 6.169666 4.229945 1.347004 22 C 1.723862 6.040478 10.205769 5.188449 5.935375 23 C 7.539158 3.601477 1.349286 5.014768 5.039414 24 C 3.997903 7.662374 11.190290 5.228220 6.633948 25 C 7.157463 5.454972 6.714673 4.048598 2.101175 26 C 4.722967 8.749609 12.494566 6.593586 7.747931 27 C 4.999981 8.099069 11.140531 4.953521 6.725504 28 C 6.100822 10.027780 13.603025 7.517127 8.763959 29 C 6.319826 9.463594 12.365184 6.122393 7.870859 30 C 6.794695 10.356165 13.551336 7.320722 8.825409 31 C 8.222057 11.748615 14.814039 8.546309 10.060215 32 H 2.777786 2.337278 6.101141 3.316702 4.136290 33 H 3.336006 3.898455 7.469111 2.614864 2.077558 34 H 3.494703 2.318613 6.360007 3.368834 2.063777 35 H 4.400017 4.956691 6.961351 2.559481 5.236199 36 H 4.789094 3.899935 5.474891 3.134128 5.219728 37 H 3.803907 4.596149 7.095943 3.870897 5.975643 38 H 5.272655 4.631070 6.425939 0.978405 2.456911 39 H 6.527120 4.507291 4.507515 2.344054 3.878995 40 H 6.968597 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486750 42 H 5.952722 3.521141 6.183829 4.903522 2.135492 43 H 2.455604 6.854780 11.166506 6.236173 6.769878 44 H 8.089368 6.458295 7.225104 4.645607 3.142809 45 H 4.451788 8.718650 12.727381 7.086323 7.984267 46 H 4.934572 7.489697 10.225528 4.036678 6.091075 47 H 6.796939 10.879882 14.592150 8.551937 9.659144 48 H 7.142921 9.943554 12.487798 6.277634 8.182283 6 7 8 9 10 6 N 0.000000 7 N 5.101592 0.000000 8 N 6.975449 2.262421 0.000000 9 N 7.636525 10.690632 12.668416 0.000000 10 C 3.249970 3.008317 4.536204 10.423937 0.000000 11 C 2.507003 4.489737 5.987257 10.085182 1.572224 12 C 3.594564 2.448726 3.626187 10.460640 1.555469 13 C 4.699040 3.474865 4.471756 11.876182 1.542524 14 C 3.052679 5.432923 7.086169 10.151987 2.572131 15 C 1.300049 4.923063 6.534030 8.898671 2.579089 16 C 5.544813 4.371206 4.768280 12.973615 2.584747 17 C 5.536543 3.756878 4.790407 12.280982 2.561133 18 C 1.385137 6.021921 7.786588 6.883030 4.476233 19 C 6.879924 5.300677 5.332347 14.276873 3.879293 20 C 6.874074 4.791872 5.348460 13.640219 3.859004 21 C 6.071182 2.209495 1.328106 12.277286 3.633285 22 C 2.321392 6.534291 8.006506 7.792607 4.860409 23 C 7.429815 5.449914 5.580037 14.556134 4.346131 24 C 2.464491 6.721497 8.615411 5.408929 5.583475 25 C 6.411549 1.326975 1.359074 11.712120 4.165253 26 C 3.758755 7.884416 9.661930 4.843262 6.870316 27 C 2.843884 6.539090 8.615596 4.844084 5.650707 28 C 4.896319 8.738718 10.580747 3.518778 7.971359 29 C 4.232140 7.541676 9.630696 3.518998 6.943180 30 C 5.092922 8.591420 10.572668 2.595946 8.010154 31 C 6.490362 9.719354 11.703566 1.164503 9.329052 32 H 3.335627 5.005870 6.149023 10.970522 2.149293 33 H 2.967574 2.749340 4.169464 9.486398 2.168151 34 H 4.086274 3.319493 3.931708 11.153676 2.198923 35 H 2.834956 5.341288 7.232174 9.379130 2.853575 36 H 4.090518 5.570205 7.055077 11.122083 2.787669 37 H 3.281386 6.433149 8.042162 10.193025 3.518991 38 H 3.805473 1.944136 4.082202 9.749163 1.947734 39 H 5.319035 3.592953 5.007482 11.589558 2.725975 40 H 7.606587 6.136824 5.891891 15.110991 4.740135 41 H 7.619214 5.362699 5.928900 14.056268 4.728916 42 H 6.426539 3.239004 2.155278 12.890795 4.038760 43 H 3.364660 7.402600 8.758825 7.761412 5.882716 44 H 7.113900 2.106051 2.154545 11.862014 5.001776 45 H 4.121816 8.286687 9.904533 5.642994 7.158841 46 H 2.464534 5.819792 7.981671 5.660366 4.877938 47 H 5.861691 9.676694 11.438393 3.502195 8.946551 48 H 4.859281 7.686166 9.837549 3.502664 7.270007 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543015 2.545049 0.000000 14 C 1.539896 3.930676 3.090272 0.000000 15 C 1.512690 2.934176 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830849 4.512542 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487543 5.952374 4.305168 2.232450 19 C 4.455728 4.424712 2.458301 4.853454 5.853150 20 C 4.771170 4.823678 2.447805 4.713509 6.206885 21 C 4.946119 2.546769 3.675653 6.175909 5.475166 22 C 3.934203 4.642534 6.244014 4.770263 2.452308 23 C 5.093936 5.107460 2.803661 5.200852 6.559919 24 C 4.962743 5.602471 7.088416 5.365040 3.598182 25 C 5.687594 3.498804 4.298705 6.632433 6.185608 26 C 6.197983 6.732912 8.383731 6.649491 4.749573 27 C 5.245229 5.863112 7.108045 5.410381 4.138064 28 C 7.392168 7.861579 9.489705 7.728931 5.999436 29 C 6.610495 7.127988 8.378960 6.687828 5.526464 30 C 7.576838 8.041553 9.495013 7.752573 6.331706 31 C 8.953781 9.363787 10.795773 9.062209 7.744768 32 H 1.093016 2.828311 2.647814 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169259 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163097 35 H 2.176667 4.218145 3.561039 1.090707 2.764556 36 H 2.180660 4.265728 2.717938 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427727 2.752695 3.809606 3.776346 39 H 3.791263 3.890161 2.135203 3.684456 4.987734 40 H 5.161795 5.108011 3.433496 5.623173 6.488256 41 H 5.656517 5.730080 3.432543 5.424212 7.066414 42 H 5.137816 2.884391 3.975481 6.451799 5.662992 43 H 4.967882 5.528197 7.248652 5.805892 3.511741 44 H 6.536370 4.482800 5.100659 7.351549 7.021486 45 H 6.385636 6.902451 8.649083 6.958711 4.881144 46 H 4.594128 5.277087 6.269395 4.646663 3.731806 47 H 8.330816 8.757042 10.470385 8.705186 6.895198 48 H 7.071109 7.562037 8.627958 7.012778 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680965 6.871087 0.000000 19 C 1.387749 2.791077 8.042653 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832506 4.349182 6.861706 4.598943 5.043239 22 C 6.704450 7.352525 1.374925 8.056760 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956123 7.852018 1.474281 9.310962 9.222942 25 C 4.978430 4.408491 7.282084 5.663211 5.153947 26 C 9.169252 9.210937 2.517339 10.538408 10.578973 27 C 8.162271 7.638982 2.491444 9.468324 9.013337 28 C 10.367462 10.208170 3.789822 11.729691 11.589791 29 C 9.484807 8.809045 3.773598 10.774430 10.173946 30 C 10.516857 10.035578 4.287108 11.844817 11.413531 31 C 11.864212 11.255071 5.718535 13.178144 12.623899 32 H 2.750863 3.875859 4.322178 3.984722 4.844648 33 H 4.150753 4.513164 3.658938 5.485816 5.770664 34 H 2.899294 4.129585 4.835641 4.175034 5.123456 35 H 4.565529 3.870039 4.130933 5.586555 5.018388 36 H 3.363658 3.039887 5.372649 4.149515 3.879230 37 H 4.544632 4.663528 4.312679 5.509717 5.607947 38 H 4.046031 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672828 3.874101 2.149127 40 H 2.155451 3.874016 8.687991 1.082999 3.416599 41 H 3.846357 2.168142 8.978544 3.405853 1.083820 42 H 3.757873 4.831641 7.139082 4.450076 5.403114 43 H 7.626415 8.394226 2.219636 8.967047 9.645616 44 H 5.868719 4.968079 7.983563 6.453808 5.624158 45 H 9.290355 9.599860 2.749769 10.661667 10.942002 46 H 7.406493 6.686061 2.681213 8.667618 8.048318 47 H 11.295304 11.235187 4.663543 12.666258 12.615656 48 H 9.824350 8.891509 4.640254 11.059945 10.223861 21 22 23 24 25 21 C 0.000000 22 C 6.943527 0.000000 23 C 5.130004 8.900168 0.000000 24 C 7.838917 2.544336 9.852678 0.000000 25 C 2.099242 7.726556 5.714731 7.954826 0.000000 26 C 8.875681 3.033753 11.155503 1.407340 9.062536 27 C 8.003071 3.787533 9.818638 1.406729 7.763448 28 C 9.906667 4.420198 12.263401 2.432170 9.877383 29 C 9.130077 4.971519 11.055679 2.432768 8.695385 30 C 10.028775 5.233344 12.225637 2.812984 9.716007 31 C 11.250190 6.641052 13.498710 4.244427 10.785192 32 H 4.989970 4.226873 4.861454 5.705591 6.084174 33 H 3.204356 3.880154 6.150062 4.679487 3.884461 34 H 2.654965 4.679904 5.113835 6.092494 4.152840 35 H 6.455832 4.891574 5.748000 4.941102 6.582911 36 H 6.208078 5.794534 4.341098 6.430687 6.653212 37 H 7.054674 4.629023 5.957085 5.383665 7.647135 38 H 3.702102 5.725646 5.152248 5.656571 3.169411 39 H 4.719949 7.344053 3.376299 7.485029 4.333617 40 H 5.113698 8.551064 2.165314 10.020545 6.413253 41 H 5.820935 9.491623 2.147142 9.899237 5.615620 42 H 1.080711 7.015113 5.214203 8.232837 3.158100 43 H 7.691225 1.079839 9.873395 2.951835 8.542286 44 H 3.144123 8.542134 6.317040 8.513853 1.081197 45 H 9.027674 2.735456 11.396735 2.167940 9.441615 46 H 7.410880 4.055404 8.919616 2.150498 7.067337 47 H 10.752639 5.077621 13.250706 3.414145 10.782879 48 H 9.454916 5.912853 11.209525 3.415018 8.794076 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831100 6.161244 8.101670 7.543505 8.420671 33 H 5.753299 4.998510 6.856774 6.234798 7.071555 34 H 7.117688 6.554837 8.336587 7.860123 8.672306 35 H 6.286229 4.731052 7.231253 5.922671 7.081962 36 H 7.731436 6.402891 8.796275 7.649319 8.767339 37 H 6.553802 5.576855 7.656971 6.835755 7.786742 38 H 6.978455 5.314502 7.832557 6.387597 7.581291 39 H 8.873469 7.092922 9.763114 8.170506 9.456587 40 H 11.189024 10.286715 12.429259 11.620364 12.634574 41 H 11.280861 9.559667 12.219542 10.643292 11.935889 42 H 9.202242 8.557354 10.313817 9.740913 10.566297 43 H 2.922950 4.331334 4.262293 5.333470 5.311594 44 H 9.618387 8.172803 10.319881 8.981438 10.032726 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389798 3.253811 0.000000 34 H 10.033426 2.624755 1.777929 0.000000 35 H 8.326912 3.063757 4.293058 4.776095 0.000000 36 H 10.051046 2.499779 4.737126 4.549188 1.775339 37 H 9.100661 2.477726 4.869402 4.902242 1.773615 38 H 8.747903 4.050805 2.623051 3.475685 3.514877 39 H 10.607215 4.338213 4.556550 4.591280 3.577593 40 H 13.994740 4.506944 6.160115 4.655398 6.452259 41 H 13.083880 5.824745 6.625286 6.122375 5.582339 42 H 11.834152 4.954497 3.585458 2.555200 6.888083 43 H 6.648785 5.159574 4.729070 5.470677 5.943699 44 H 11.003395 7.017011 4.781301 5.205437 7.182648 45 H 4.589074 6.864607 5.938136 7.127213 6.754549 46 H 4.603499 5.596329 4.534357 6.063004 3.865527 47 H 2.682211 8.978478 7.732981 9.167282 8.253038 48 H 2.681945 8.070589 6.734683 8.387531 6.132271 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018175 4.842825 0.000000 39 H 3.205533 4.743866 2.432165 0.000000 40 H 4.946114 6.148564 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499019 4.304710 42 H 6.468373 7.230196 4.530797 5.379988 4.749021 43 H 6.824759 5.582124 6.726598 8.406998 9.393427 44 H 7.344411 8.397264 3.696005 4.728861 7.239124 45 H 8.043951 6.773294 7.495858 9.373908 11.223378 46 H 5.569445 4.955008 4.423311 6.083628 9.538662 47 H 9.783369 8.575157 8.855443 10.816976 13.327647 48 H 7.891967 7.241855 6.479722 8.146967 11.964003 41 42 43 44 45 41 H 0.000000 42 H 6.270247 0.000000 43 H 10.538442 7.691449 0.000000 44 H 5.900740 4.174122 9.359324 0.000000 45 H 11.715194 9.232228 2.257331 10.079530 0.000000 46 H 8.547435 8.027625 4.805933 7.453434 4.302943 47 H 13.267460 11.112663 4.708279 11.231235 2.452842 48 H 10.589549 10.154183 6.355298 8.962396 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690294 0.0620678 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1923432590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.chk" B after Tr= -0.000000 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 594. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003348 -0.000002425 2 9 0.000000436 -0.000002885 -0.000000822 3 9 -0.000000092 0.000000837 -0.000000207 4 8 -0.000000233 0.000001511 0.000000618 5 7 -0.000000246 -0.000001499 0.000003544 6 7 0.000000059 -0.000000135 -0.000001446 7 7 -0.000000342 0.000000369 0.000003753 8 7 -0.000000223 -0.000001772 0.000005772 9 7 -0.000000378 0.000003515 -0.000000013 10 6 0.000000006 -0.000000119 0.000000112 11 6 0.000000291 -0.000000468 -0.000001774 12 6 0.000000142 -0.000001767 0.000001478 13 6 -0.000000048 0.000000189 0.000000010 14 6 0.000000215 0.000001137 -0.000003144 15 6 0.000000371 -0.000001108 -0.000001892 16 6 0.000000211 -0.000001252 -0.000000404 17 6 -0.000000278 0.000001824 0.000000362 18 6 0.000000353 -0.000001000 -0.000001738 19 6 0.000000201 -0.000001058 -0.000000483 20 6 -0.000000274 0.000002095 0.000000293 21 6 -0.000000429 -0.000001919 0.000004220 22 6 0.000000589 -0.000002868 -0.000002071 23 6 -0.000000080 0.000000637 -0.000000153 24 6 0.000000158 -0.000000094 -0.000001323 25 6 -0.000000884 0.000000191 0.000005923 26 6 0.000000312 -0.000000938 -0.000001501 27 6 -0.000000098 0.000001717 -0.000000773 28 6 0.000000149 -0.000000023 -0.000001182 29 6 -0.000000253 0.000002635 -0.000000394 30 6 -0.000000120 0.000001798 -0.000000659 31 6 -0.000000490 0.000002658 -0.000000187 32 1 0.000000462 -0.000001611 -0.000002351 33 1 0.000000024 -0.000001612 0.000001566 34 1 0.000000240 -0.000002862 0.000001003 35 1 0.000000018 0.000002242 -0.000002727 36 1 0.000000171 0.000001529 -0.000003213 37 1 0.000000405 0.000000741 -0.000004514 38 1 -0.000000421 0.000001666 0.000001941 39 1 -0.000000444 0.000002953 0.000000700 40 1 0.000000362 -0.000002190 -0.000000858 41 1 -0.000000493 0.000003380 0.000000581 42 1 0.000000078 -0.000003651 0.000003812 43 1 0.000000746 -0.000003844 -0.000002289 44 1 -0.000000842 0.000001023 0.000006692 45 1 0.000000533 -0.000002319 -0.000001936 46 1 -0.000000219 0.000002369 -0.000000591 47 1 0.000000222 -0.000000699 -0.000001329 48 1 -0.000000508 0.000004025 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006692 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 0.000000328 RMS 0.000000044 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 21 50 DE= 1.46D-11 DEPred=-1.49D-12 R=-9.79D+00 Trust test=-9.79D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00238 0.00286 0.00319 0.00537 Eigenvalues --- 0.00706 0.00963 0.01408 0.01418 0.01473 Eigenvalues --- 0.01738 0.01749 0.01896 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02105 0.02119 0.02131 Eigenvalues --- 0.02132 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02266 0.02399 Eigenvalues --- 0.02445 0.02601 0.02919 0.03757 0.04442 Eigenvalues --- 0.04786 0.04907 0.05319 0.05504 0.05608 Eigenvalues --- 0.05619 0.05810 0.05871 0.06451 0.07148 Eigenvalues --- 0.07941 0.08324 0.08381 0.09404 0.12642 Eigenvalues --- 0.14236 0.14893 0.15698 0.15980 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16025 Eigenvalues --- 0.16034 0.16068 0.16140 0.16412 0.17089 Eigenvalues --- 0.17837 0.18810 0.19543 0.20084 0.21979 Eigenvalues --- 0.22440 0.22737 0.23025 0.23963 0.24019 Eigenvalues --- 0.24262 0.24340 0.24857 0.24911 0.24995 Eigenvalues --- 0.25100 0.25574 0.25773 0.26138 0.26320 Eigenvalues --- 0.27385 0.28119 0.28623 0.28871 0.30572 Eigenvalues --- 0.31384 0.31778 0.33236 0.34318 0.34433 Eigenvalues --- 0.34541 0.34668 0.34711 0.34847 0.35118 Eigenvalues --- 0.35374 0.35436 0.35458 0.35537 0.35621 Eigenvalues --- 0.35658 0.35671 0.35740 0.35934 0.36135 Eigenvalues --- 0.36242 0.40649 0.41091 0.41398 0.41587 Eigenvalues --- 0.42056 0.42610 0.43884 0.44434 0.45205 Eigenvalues --- 0.45655 0.46187 0.46276 0.46918 0.47112 Eigenvalues --- 0.47164 0.48131 0.48836 0.49458 0.50986 Eigenvalues --- 0.51289 0.53298 0.53689 0.54940 0.59317 Eigenvalues --- 0.62708 0.63324 1.25432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.76511786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.09636 0.90364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 0.00000 -0.00000 0.00000 -0.00000 3.25763 R3 2.57288 -0.00000 -0.00000 0.00000 -0.00000 2.57288 R4 2.54978 0.00000 0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 0.00000 -0.00000 0.00000 1.84892 R7 2.57539 0.00000 -0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 -0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 -0.00000 0.00000 0.00000 2.54547 R10 2.45674 -0.00000 -0.00000 0.00000 0.00000 2.45674 R11 2.61753 0.00000 0.00000 -0.00000 0.00000 2.61753 R12 2.50762 0.00000 -0.00000 0.00000 0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 -0.00000 0.00000 -0.00000 -0.00000 2.56828 R15 2.20059 0.00000 0.00000 -0.00000 0.00000 2.20059 R16 2.97107 -0.00000 -0.00000 0.00000 -0.00000 2.97107 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05798 -0.00000 -0.00000 0.00000 -0.00000 2.05798 R24 2.64291 0.00000 -0.00000 0.00000 0.00000 2.64291 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 0.00000 2.63610 R31 2.04669 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 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.923884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779430 2.571811 2 9 0 -3.577808 -1.140212 1.742691 3 9 0 -7.049387 -1.128024 -1.421147 4 8 0 -0.882507 0.274778 -1.279512 5 7 0 -2.122603 2.064597 0.712737 6 7 0 1.551617 -1.020553 0.240177 7 7 0 -1.799616 2.771097 -0.407026 8 7 0 -3.447877 3.818550 0.735178 9 7 0 8.668369 0.996670 -1.656969 10 6 0 -1.573773 -0.217349 -0.145961 11 6 0 -0.893147 -1.575368 0.259523 12 6 0 -1.443536 0.809638 1.014996 13 6 0 -3.058534 -0.466842 -0.481552 14 6 0 -0.817718 -2.546384 -0.933255 15 6 0 0.479935 -1.401380 0.869937 16 6 0 -3.987575 -0.911358 0.464639 17 6 0 -3.547673 -0.258862 -1.777341 18 6 0 2.666125 -0.992166 1.062168 19 6 0 -5.327018 -1.141148 0.183684 20 6 0 -4.884567 -0.475331 -2.111669 21 6 0 -3.105496 2.705684 1.374060 22 6 0 2.426391 -1.373043 2.361351 23 6 0 -5.751933 -0.913072 -1.119515 24 6 0 3.961226 -0.571640 0.497034 25 6 0 -2.625636 3.807889 -0.346898 26 6 0 5.140510 -0.575932 1.265070 27 6 0 4.033305 -0.152277 -0.843796 28 6 0 6.350554 -0.174245 0.717581 29 6 0 5.238605 0.251381 -1.402783 30 6 0 6.408776 0.243733 -0.624370 31 6 0 7.654742 0.658786 -1.193868 32 1 0 -1.532598 -2.017241 1.027985 33 1 0 -0.385140 1.023936 1.175871 34 1 0 -1.874899 0.421360 1.936498 35 1 0 -0.168851 -2.144751 -1.712552 36 1 0 -1.810793 -2.717758 -1.355453 37 1 0 -0.414501 -3.508049 -0.604950 38 1 0 -1.073016 1.232094 -1.346806 39 1 0 -2.850951 0.074874 -2.536434 40 1 0 -6.007257 -1.483928 0.953530 41 1 0 -5.250433 -0.310819 -3.118516 42 1 0 -3.527352 2.336499 2.298006 43 1 0 3.115915 -1.435725 3.190014 44 1 0 -2.627058 4.576917 -1.106886 45 1 0 5.119628 -0.898219 2.300203 46 1 0 3.128924 -0.146630 -1.439789 47 1 0 7.251671 -0.183110 1.320690 48 1 0 5.280167 0.573179 -2.437609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466621 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665267 4.289587 6.326004 0.000000 5 N 5.154360 3.667319 6.246558 2.951330 0.000000 6 N 2.575295 5.346295 8.760640 3.148379 4.820930 7 N 6.012893 4.804330 6.617529 2.798916 1.362839 8 N 7.242498 5.061747 6.487620 4.816474 2.198455 9 N 9.384148 12.887699 15.862465 9.585553 11.099597 10 C 3.910676 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741908 2.981035 6.412090 2.421899 1.458567 13 C 5.065633 2.381245 4.152940 2.433482 2.951352 14 C 3.921322 4.093422 6.409639 2.843070 5.066869 15 C 1.766412 4.158749 7.874928 3.047274 4.337156 16 C 5.270187 1.361507 3.602475 3.753722 3.520793 17 C 6.310398 3.628817 3.625509 2.763281 3.691853 18 C 2.552530 6.282653 10.028783 4.436372 5.691909 19 C 6.573871 2.343126 2.354190 4.888708 4.563439 20 C 7.452942 4.123806 2.364165 4.155916 4.696482 21 C 6.043746 3.892285 6.169666 4.229945 1.347004 22 C 1.723862 6.040477 10.205768 5.188449 5.935373 23 C 7.539157 3.601477 1.349286 5.014768 5.039414 24 C 3.997903 7.662374 11.190290 5.228220 6.633947 25 C 7.157462 5.454972 6.714672 4.048598 2.101175 26 C 4.722967 8.749605 12.494565 6.593582 7.747921 27 C 4.999982 8.099072 11.140533 4.953526 6.725514 28 C 6.100823 10.027777 13.603024 7.517125 8.763951 29 C 6.319826 9.463597 12.365186 6.122397 7.870868 30 C 6.794695 10.356165 13.551337 7.320723 8.825409 31 C 8.222057 11.748615 14.814039 8.546310 10.060215 32 H 2.777786 2.337278 6.101141 3.316702 4.136290 33 H 3.336005 3.898455 7.469111 2.614864 2.077558 34 H 3.494702 2.318613 6.360007 3.368834 2.063777 35 H 4.400018 4.956691 6.961352 2.559481 5.236199 36 H 4.789094 3.899935 5.474892 3.134127 5.219728 37 H 3.803907 4.596149 7.095944 3.870897 5.975643 38 H 5.272655 4.631070 6.425939 0.978405 2.456911 39 H 6.527120 4.507291 4.507515 2.344054 3.878995 40 H 6.968596 2.577429 2.617593 5.860255 5.266930 41 H 8.409204 5.207390 2.604827 4.775316 5.486750 42 H 5.952720 3.521141 6.183829 4.903523 2.135492 43 H 2.455604 6.854779 11.166506 6.236173 6.769877 44 H 8.089367 6.458295 7.225103 4.645607 3.142809 45 H 4.451788 8.718645 12.727379 7.086317 7.984249 46 H 4.934572 7.489702 10.225532 4.036688 6.091095 47 H 6.796939 10.879877 14.592148 8.551932 9.659131 48 H 7.142921 9.943558 12.487802 6.277641 8.182299 6 7 8 9 10 6 N 0.000000 7 N 5.101592 0.000000 8 N 6.975449 2.262421 0.000000 9 N 7.636525 10.690634 12.668417 0.000000 10 C 3.249970 3.008316 4.536204 10.423937 0.000000 11 C 2.507003 4.489737 5.987257 10.085182 1.572224 12 C 3.594563 2.448726 3.626187 10.460640 1.555469 13 C 4.699040 3.474864 4.471757 11.876183 1.542524 14 C 3.052679 5.432923 7.086169 10.151987 2.572131 15 C 1.300049 4.923064 6.534030 8.898671 2.579089 16 C 5.544813 4.371206 4.768280 12.973615 2.584747 17 C 5.536543 3.756877 4.790407 12.280983 2.561133 18 C 1.385137 6.021920 7.786586 6.883030 4.476233 19 C 6.879924 5.300676 5.332347 14.276873 3.879293 20 C 6.874075 4.791871 5.348461 13.640220 3.859004 21 C 6.071181 2.209495 1.328106 12.277287 3.633285 22 C 2.321392 6.534290 8.006504 7.792607 4.860408 23 C 7.429815 5.449913 5.580037 14.556135 4.346131 24 C 2.464491 6.721497 8.615410 5.408929 5.583475 25 C 6.411549 1.326975 1.359074 11.712121 4.165253 26 C 3.758756 7.884406 9.661917 4.843262 6.870312 27 C 2.843884 6.539101 8.615608 4.844084 5.650711 28 C 4.896320 8.738710 10.580736 3.518778 7.971357 29 C 4.232140 7.541687 9.630708 3.518998 6.943184 30 C 5.092922 8.591421 10.572668 2.595946 8.010154 31 C 6.490362 9.719355 11.703567 1.164503 9.329053 32 H 3.335627 5.005870 6.149023 10.970522 2.149293 33 H 2.967573 2.749340 4.169464 9.486398 2.168151 34 H 4.086274 3.319493 3.931708 11.153676 2.198923 35 H 2.834957 5.341287 7.232174 9.379130 2.853575 36 H 4.090518 5.570204 7.055077 11.122082 2.787669 37 H 3.281386 6.433149 8.042162 10.193025 3.518991 38 H 3.805474 1.944136 4.082202 9.749164 1.947734 39 H 5.319035 3.592952 5.007482 11.589560 2.725975 40 H 7.606587 6.136823 5.891891 15.110992 4.740135 41 H 7.619214 5.362698 5.928900 14.056269 4.728916 42 H 6.426538 3.239004 2.155278 12.890794 4.038760 43 H 3.364660 7.402600 8.758823 7.761413 5.882716 44 H 7.113900 2.106051 2.154545 11.862016 5.001776 45 H 4.121817 8.286670 9.904511 5.642994 7.158835 46 H 2.464533 5.819815 7.981695 5.660366 4.877946 47 H 5.861692 9.676680 11.438375 3.502195 8.946547 48 H 4.859280 7.686185 9.837569 3.502664 7.270013 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543015 2.545049 0.000000 14 C 1.539896 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830849 4.512542 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487542 5.952374 4.305168 2.232450 19 C 4.455728 4.424712 2.458301 4.853454 5.853150 20 C 4.771170 4.823678 2.447805 4.713510 6.206885 21 C 4.946119 2.546769 3.675653 6.175909 5.475166 22 C 3.934203 4.642532 6.244013 4.770263 2.452308 23 C 5.093936 5.107460 2.803661 5.200853 6.559919 24 C 4.962743 5.602470 7.088416 5.365040 3.598182 25 C 5.687594 3.498804 4.298705 6.632433 6.185608 26 C 6.197984 6.732904 8.383728 6.649496 4.749573 27 C 5.245229 5.863119 7.108048 5.410377 4.138064 28 C 7.392169 7.861572 9.489703 7.728934 5.999436 29 C 6.610495 7.127994 8.378963 6.687824 5.526464 30 C 7.576838 8.041553 9.495013 7.752573 6.331706 31 C 8.953781 9.363787 10.795773 9.062208 7.744768 32 H 1.093016 2.828311 2.647814 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169259 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163097 35 H 2.176667 4.218145 3.561039 1.090707 2.764556 36 H 2.180660 4.265728 2.717938 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427727 2.752695 3.809606 3.776346 39 H 3.791263 3.890161 2.135203 3.684456 4.987735 40 H 5.161795 5.108011 3.433496 5.623174 6.488256 41 H 5.656517 5.730080 3.432543 5.424212 7.066414 42 H 5.137816 2.884391 3.975481 6.451799 5.662992 43 H 4.967882 5.528196 7.248651 5.805892 3.511741 44 H 6.536370 4.482800 5.100659 7.351549 7.021486 45 H 6.385637 6.902438 8.649079 6.958719 4.881145 46 H 4.594127 5.277102 6.269401 4.646653 3.731805 47 H 8.330816 8.757032 10.470382 8.705192 6.895198 48 H 7.071109 7.562048 8.627963 7.012771 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680965 6.871087 0.000000 19 C 1.387749 2.791077 8.042653 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832506 4.349182 6.861704 4.598943 5.043239 22 C 6.704449 7.352525 1.374925 8.056759 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956123 7.852018 1.474281 9.310961 9.222942 25 C 4.978430 4.408491 7.282083 5.663211 5.153946 26 C 9.169249 9.210935 2.517339 10.538406 10.578972 27 C 8.162274 7.638985 2.491444 9.468327 9.013340 28 C 10.367460 10.208168 3.789822 11.729690 11.589790 29 C 9.484809 8.809048 3.773598 10.774432 10.173948 30 C 10.516858 10.035579 4.287108 11.844818 11.413532 31 C 11.864213 11.255072 5.718535 13.178145 12.623900 32 H 2.750863 3.875859 4.322178 3.984722 4.844647 33 H 4.150753 4.513164 3.658936 5.485816 5.770664 34 H 2.899294 4.129585 4.835640 4.175034 5.123456 35 H 4.565530 3.870040 4.130934 5.586556 5.018389 36 H 3.363658 3.039887 5.372649 4.149515 3.879230 37 H 4.544633 4.663528 4.312680 5.509717 5.607947 38 H 4.046031 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874016 8.687991 1.082999 3.416599 41 H 3.846357 2.168142 8.978544 3.405853 1.083820 42 H 3.757873 4.831642 7.139080 4.450077 5.403115 43 H 7.626415 8.394226 2.219636 8.967046 9.645616 44 H 5.868719 4.968079 7.983562 6.453807 5.624158 45 H 9.290350 9.599857 2.749769 10.661663 10.941999 46 H 7.406498 6.686067 2.681213 8.667623 8.048323 47 H 11.295300 11.235184 4.663543 12.666255 12.615654 48 H 9.824354 8.891514 4.640254 11.059949 10.223866 21 22 23 24 25 21 C 0.000000 22 C 6.943526 0.000000 23 C 5.130004 8.900168 0.000000 24 C 7.838916 2.544336 9.852678 0.000000 25 C 2.099242 7.726556 5.714731 7.954826 0.000000 26 C 8.875669 3.033753 11.155501 1.407340 9.062525 27 C 8.003081 3.787534 9.818640 1.406729 7.763460 28 C 9.906657 4.420198 12.263399 2.432170 9.877373 29 C 9.130087 4.971519 11.055682 2.432768 8.695397 30 C 10.028774 5.233344 12.225637 2.812984 9.716008 31 C 11.250190 6.641052 13.498711 4.244427 10.785193 32 H 4.989970 4.226872 4.861454 5.705591 6.084174 33 H 3.204355 3.880153 6.150062 4.679485 3.884461 34 H 2.654965 4.679902 5.113835 6.092492 4.152840 35 H 6.455833 4.891575 5.748001 4.941102 6.582911 36 H 6.208078 5.794534 4.341099 6.430687 6.653212 37 H 7.054674 4.629024 5.957085 5.383666 7.647135 38 H 3.702102 5.725646 5.152248 5.656571 3.169411 39 H 4.719950 7.344053 3.376299 7.485030 4.333617 40 H 5.113699 8.551063 2.165314 10.020545 6.413252 41 H 5.820936 9.491623 2.147142 9.899238 5.615620 42 H 1.080711 7.015111 5.214203 8.232835 3.158100 43 H 7.691223 1.079839 9.873395 2.951835 8.542286 44 H 3.144123 8.542134 6.317039 8.513853 1.081197 45 H 9.027653 2.735456 11.396732 2.167940 9.441594 46 H 7.410901 4.055405 8.919621 2.150498 7.067362 47 H 10.752623 5.077621 13.250703 3.414145 10.782862 48 H 9.454933 5.912854 11.209529 3.415018 8.794097 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831101 6.161244 8.101670 7.543504 8.420671 33 H 5.753290 4.998518 6.856766 6.234805 7.071555 34 H 7.117680 6.554843 8.336581 7.860128 8.672305 35 H 6.286234 4.731047 7.231257 5.922667 7.081962 36 H 7.731440 6.402887 8.796278 7.649316 8.767339 37 H 6.553810 5.576848 7.656977 6.835748 7.786742 38 H 6.978449 5.314510 7.832552 6.387604 7.581292 39 H 8.873468 7.092926 9.763113 8.170510 9.456588 40 H 11.189022 10.286717 12.429257 11.620366 12.634574 41 H 11.280860 9.559669 12.219542 10.643295 11.935890 42 H 9.202230 8.557363 10.313807 9.740921 10.566296 43 H 2.922949 4.331335 4.262293 5.333471 5.311595 44 H 9.618375 8.172816 10.319871 8.981451 10.032727 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389798 3.253811 0.000000 34 H 10.033425 2.624755 1.777929 0.000000 35 H 8.326912 3.063757 4.293057 4.776095 0.000000 36 H 10.051045 2.499779 4.737126 4.549189 1.775339 37 H 9.100661 2.477726 4.869402 4.902242 1.773615 38 H 8.747905 4.050805 2.623051 3.475685 3.514877 39 H 10.607216 4.338213 4.556550 4.591280 3.577594 40 H 13.994741 4.506944 6.160115 4.655398 6.452260 41 H 13.083882 5.824745 6.625285 6.122376 5.582340 42 H 11.834151 4.954498 3.585457 2.555200 6.888083 43 H 6.648785 5.159574 4.729069 5.470676 5.943699 44 H 11.003396 7.017011 4.781301 5.205437 7.182648 45 H 4.589074 6.864608 5.938120 7.127200 6.754558 46 H 4.603499 5.596327 4.534374 6.063017 3.865516 47 H 2.682211 8.978479 7.732969 9.167272 8.253044 48 H 2.681945 8.070588 6.734695 8.387540 6.132263 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018174 4.842825 0.000000 39 H 3.205533 4.743866 2.432165 0.000000 40 H 4.946115 6.148565 6.084000 4.957014 0.000000 41 H 4.553337 6.318745 4.792740 2.499018 4.304710 42 H 6.468373 7.230196 4.530798 5.379988 4.749021 43 H 6.824759 5.582124 6.726599 8.406998 9.393426 44 H 7.344411 8.397263 3.696005 4.728861 7.239123 45 H 8.043959 6.773308 7.495848 9.373905 11.223375 46 H 5.569436 4.954993 4.423328 6.083634 9.538666 47 H 9.783375 8.575167 8.855436 10.816974 13.327644 48 H 7.891961 7.241844 6.479734 8.146972 11.964007 41 42 43 44 45 41 H 0.000000 42 H 6.270248 0.000000 43 H 10.538442 7.691447 0.000000 44 H 5.900739 4.174122 9.359324 0.000000 45 H 11.715192 9.232208 2.257330 10.079509 0.000000 46 H 8.547439 8.027643 4.805934 7.453459 4.302943 47 H 13.267459 11.112646 4.708279 11.231218 2.452842 48 H 10.589553 10.154198 6.355299 8.962419 4.963632 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690294 0.0620678 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1923343490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3643 842. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3500 3069. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000709 -0.000003352 -0.000002369 2 9 0.000000440 -0.000002884 -0.000000818 3 9 -0.000000088 0.000000835 -0.000000210 4 8 -0.000000260 0.000001563 0.000000624 5 7 -0.000000211 -0.000001274 0.000003245 6 7 0.000000208 -0.000000104 -0.000001519 7 7 -0.000000521 0.000000227 0.000004167 8 7 -0.000000495 -0.000001472 0.000005824 9 7 -0.000000436 0.000003495 0.000000014 10 6 -0.000000001 -0.000000046 0.000000127 11 6 0.000000228 -0.000000486 -0.000001852 12 6 0.000000023 -0.000001558 0.000001485 13 6 -0.000000038 0.000000159 0.000000005 14 6 0.000000209 0.000001103 -0.000003158 15 6 0.000000352 -0.000001108 -0.000001833 16 6 0.000000192 -0.000001257 -0.000000418 17 6 -0.000000276 0.000001830 0.000000366 18 6 0.000000295 -0.000001055 -0.000001613 19 6 0.000000188 -0.000001052 -0.000000525 20 6 -0.000000303 0.000002081 0.000000314 21 6 -0.000000124 -0.000002397 0.000004289 22 6 0.000000578 -0.000002832 -0.000002125 23 6 -0.000000034 0.000000636 -0.000000128 24 6 0.000000147 -0.000000104 -0.000001296 25 6 -0.000000585 0.000000040 0.000005643 26 6 0.000000308 -0.000000947 -0.000001497 27 6 -0.000000125 0.000001722 -0.000000774 28 6 0.000000135 -0.000000045 -0.000001157 29 6 -0.000000273 0.000002649 -0.000000417 30 6 -0.000000166 0.000001773 -0.000000621 31 6 -0.000000323 0.000002714 -0.000000267 32 1 0.000000454 -0.000001625 -0.000002325 33 1 0.000000017 -0.000001647 0.000001565 34 1 0.000000256 -0.000002889 0.000001003 35 1 0.000000027 0.000002256 -0.000002729 36 1 0.000000168 0.000001532 -0.000003211 37 1 0.000000410 0.000000733 -0.000004506 38 1 -0.000000403 0.000001630 0.000001931 39 1 -0.000000445 0.000002954 0.000000706 40 1 0.000000371 -0.000002189 -0.000000860 41 1 -0.000000488 0.000003380 0.000000585 42 1 0.000000018 -0.000003626 0.000003852 43 1 0.000000715 -0.000003831 -0.000002335 44 1 -0.000000881 0.000001093 0.000006680 45 1 0.000000523 -0.000002339 -0.000001947 46 1 -0.000000228 0.000002387 -0.000000591 47 1 0.000000236 -0.000000716 -0.000001335 48 1 -0.000000507 0.000004044 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006680 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000016 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 21 51 DE= 0.00D+00 DEPred=-3.92D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00234 0.00274 0.00315 0.00530 Eigenvalues --- 0.00708 0.00963 0.01405 0.01426 0.01475 Eigenvalues --- 0.01737 0.01747 0.01905 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02120 0.02131 Eigenvalues --- 0.02132 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02267 0.02400 Eigenvalues --- 0.02445 0.02588 0.02919 0.03756 0.04376 Eigenvalues --- 0.04775 0.04897 0.05314 0.05503 0.05600 Eigenvalues --- 0.05620 0.05804 0.05877 0.06456 0.07145 Eigenvalues --- 0.07945 0.08330 0.08377 0.09404 0.12608 Eigenvalues --- 0.14173 0.14880 0.15663 0.15980 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16027 Eigenvalues --- 0.16032 0.16063 0.16141 0.16392 0.17108 Eigenvalues --- 0.17840 0.18794 0.19439 0.20033 0.21979 Eigenvalues --- 0.22441 0.22742 0.22987 0.23950 0.24003 Eigenvalues --- 0.24266 0.24341 0.24855 0.24930 0.24994 Eigenvalues --- 0.25097 0.25581 0.25775 0.26138 0.26315 Eigenvalues --- 0.27370 0.28119 0.28605 0.28865 0.30478 Eigenvalues --- 0.31320 0.31811 0.33453 0.34318 0.34435 Eigenvalues --- 0.34542 0.34667 0.34708 0.34844 0.35117 Eigenvalues --- 0.35361 0.35436 0.35458 0.35538 0.35623 Eigenvalues --- 0.35662 0.35676 0.35763 0.35932 0.36119 Eigenvalues --- 0.36370 0.40708 0.41101 0.41411 0.41532 Eigenvalues --- 0.42072 0.42606 0.43885 0.44284 0.45219 Eigenvalues --- 0.45662 0.46194 0.46289 0.46932 0.47104 Eigenvalues --- 0.47178 0.48147 0.48803 0.49534 0.50704 Eigenvalues --- 0.51283 0.53137 0.53684 0.54946 0.59394 Eigenvalues --- 0.62596 0.63386 1.25494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.14380942D-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: 0.62576 0.37424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 -0.00000 0.00000 3.33803 R2 3.25763 -0.00000 0.00000 -0.00000 0.00000 3.25763 R3 2.57288 -0.00000 0.00000 -0.00000 -0.00000 2.57288 R4 2.54978 0.00000 0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 0.00000 0.00000 2.67580 R6 1.84892 0.00000 -0.00000 0.00000 0.00000 1.84892 R7 2.57539 -0.00000 -0.00000 0.00000 0.00000 2.57539 R8 2.75629 -0.00000 -0.00000 0.00000 0.00000 2.75629 R9 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 0.00000 -0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 -0.00000 0.00000 0.00000 2.50762 R13 2.50976 0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 0.00000 0.00000 -0.00000 -0.00000 2.56828 R15 2.20059 0.00000 -0.00000 0.00000 0.00000 2.20059 R16 2.97107 -0.00000 0.00000 -0.00000 -0.00000 2.97107 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85857 0.00000 0.00000 0.00000 0.00000 2.85857 R21 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 0.00000 -0.00000 0.00000 0.00000 2.64291 R25 2.64669 0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63610 -0.00000 -0.00000 0.00000 0.00000 2.63610 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59823 -0.00000 -0.00000 0.00000 0.00000 2.59823 R33 2.78599 0.00000 -0.00000 0.00000 0.00000 2.78599 R34 2.62590 -0.00000 -0.00000 0.00000 0.00000 2.62590 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62414 -0.00000 -0.00000 -0.00000 -0.00000 2.62414 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65949 0.00000 -0.00000 0.00000 0.00000 2.65949 R41 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62403 R46 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 0.00000 -0.00000 0.00000 0.00000 2.65836 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 -0.00000 0.00000 -0.00000 -0.00000 2.65591 R50 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1.92916 A55 2.14360 0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21041 0.00000 -0.00000 0.00000 0.00000 2.21041 A57 1.92705 0.00000 -0.00000 0.00000 -0.00000 1.92705 A58 2.10396 -0.00000 0.00000 -0.00000 0.00000 2.10396 A59 2.25217 0.00000 -0.00000 0.00000 -0.00000 2.25217 A60 2.06866 -0.00000 0.00000 -0.00000 -0.00000 2.06866 A61 2.08417 -0.00000 -0.00000 0.00000 -0.00000 2.08417 A62 2.13035 0.00000 0.00000 0.00000 0.00000 2.13035 A63 2.12474 0.00000 -0.00000 0.00000 0.00000 2.12474 A64 2.08911 -0.00000 -0.00000 -0.00000 -0.00000 2.08911 A65 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A66 2.00293 -0.00000 -0.00000 0.00000 -0.00000 2.00293 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15709 0.00000 -0.00000 0.00000 0.00000 2.15709 A69 2.11127 -0.00000 -0.00000 -0.00000 -0.00000 2.11127 A70 2.10103 0.00000 -0.00000 0.00000 0.00000 2.10103 A71 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 A72 2.11161 0.00000 -0.00000 0.00000 0.00000 2.11161 A73 2.07516 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D43 1.10770 0.00000 -0.00000 -0.00000 -0.00000 1.10770 D44 -0.99249 -0.00000 -0.00000 -0.00000 -0.00000 -0.99249 D45 -0.97842 -0.00000 -0.00000 -0.00000 -0.00000 -0.97842 D46 -3.06487 -0.00000 -0.00000 -0.00000 -0.00000 -3.06487 D47 1.11812 -0.00000 -0.00000 -0.00000 -0.00000 1.11812 D48 -3.10279 -0.00000 -0.00000 0.00000 0.00000 -3.10279 D49 0.04313 -0.00000 0.00000 0.00000 0.00000 0.04313 D50 1.12319 0.00000 -0.00000 0.00000 0.00000 1.12319 D51 -2.01409 0.00000 -0.00000 0.00000 0.00000 -2.01408 D52 -0.99276 -0.00000 -0.00000 0.00000 0.00000 -0.99276 D53 2.15315 -0.00000 0.00000 0.00000 0.00000 2.15315 D54 1.12848 0.00000 -0.00000 0.00000 0.00000 1.12849 D55 -0.97684 0.00000 -0.00000 0.00000 0.00000 -0.97684 D56 -3.06312 0.00000 -0.00000 0.00000 0.00000 -3.06312 D57 -1.08214 -0.00000 -0.00000 0.00000 0.00000 -1.08214 D58 3.09572 -0.00000 -0.00000 0.00000 0.00000 3.09572 D59 1.00944 -0.00000 -0.00000 0.00000 0.00000 1.00944 D60 -3.12119 0.00000 -0.00000 0.00000 0.00000 -3.12119 D61 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-0.00000 0.00000 0.00000 0.00184 D80 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D81 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13294 -0.00000 -0.00000 0.00000 0.00000 3.13294 D84 -0.00729 -0.00000 -0.00000 0.00000 0.00000 -0.00729 D85 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D86 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D87 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D88 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D89 -3.09380 0.00000 0.00001 -0.00000 0.00001 -3.09379 D90 0.04831 0.00000 0.00001 -0.00000 0.00001 0.04832 D91 0.04906 0.00000 0.00001 -0.00000 0.00001 0.04906 D92 -3.09202 0.00000 0.00001 0.00000 0.00001 -3.09201 D93 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D96 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D100 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D102 0.00580 0.00000 0.00000 0.00000 0.00000 0.00580 D103 0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D104 -3.13631 0.00000 0.00000 -0.00000 0.00000 -3.13631 D105 3.13977 -0.00000 -0.00000 -0.00000 -0.00000 3.13977 D106 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D107 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D108 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D109 -0.00106 0.00000 -0.00000 0.00000 -0.00000 -0.00106 D110 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D111 3.13709 0.00000 -0.00000 0.00000 -0.00000 3.13709 D112 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D113 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D114 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D115 3.14015 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D119 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D120 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D121 0.00062 -0.00000 0.00000 -0.00000 0.00000 0.00062 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D124 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.506814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764387 -1.779446 2.571808 2 9 0 -3.577806 -1.140206 1.742695 3 9 0 -7.049391 -1.128019 -1.421136 4 8 0 -0.882507 0.274768 -1.279518 5 7 0 -2.122595 2.064597 0.712729 6 7 0 1.551615 -1.020556 0.240177 7 7 0 -1.799608 2.771092 -0.407037 8 7 0 -3.447860 3.818556 0.735169 9 7 0 8.668361 0.996694 -1.656960 10 6 0 -1.573773 -0.217353 -0.145964 11 6 0 -0.893149 -1.575373 0.259522 12 6 0 -1.443530 0.809636 1.014990 13 6 0 -3.058535 -0.466844 -0.481551 14 6 0 -0.817722 -2.546391 -0.933254 15 6 0 0.479934 -1.401387 0.869936 16 6 0 -3.987575 -0.911355 0.464643 17 6 0 -3.547676 -0.258867 -1.777340 18 6 0 2.666123 -0.992172 1.062168 19 6 0 -5.327019 -1.141143 0.183691 20 6 0 -4.884571 -0.475334 -2.111664 21 6 0 -3.105482 2.705691 1.374054 22 6 0 2.426391 -1.373057 2.361350 23 6 0 -5.751936 -0.913069 -1.119508 24 6 0 3.961223 -0.571640 0.497036 25 6 0 -2.625623 3.807888 -0.346910 26 6 0 5.140509 -0.575942 1.265069 27 6 0 4.033299 -0.152263 -0.843790 28 6 0 6.350551 -0.174248 0.717582 29 6 0 5.238597 0.251402 -1.402774 30 6 0 6.408771 0.243745 -0.624365 31 6 0 7.654735 0.658804 -1.193861 32 1 0 -1.532601 -2.017244 1.027985 33 1 0 -0.385134 1.023932 1.175862 34 1 0 -1.874893 0.421363 1.936493 35 1 0 -0.168854 -2.144760 -1.712551 36 1 0 -1.810797 -2.717764 -1.355453 37 1 0 -0.414506 -3.508057 -0.604947 38 1 0 -1.073014 1.232085 -1.346814 39 1 0 -2.850954 0.074865 -2.536436 40 1 0 -6.007258 -1.483918 0.953540 41 1 0 -5.250439 -0.310824 -3.118512 42 1 0 -3.527336 2.336510 2.298002 43 1 0 3.115915 -1.435741 3.190012 44 1 0 -2.627044 4.576913 -1.106900 45 1 0 5.119629 -0.898240 2.300198 46 1 0 3.128917 -0.146609 -1.439780 47 1 0 7.251670 -0.183120 1.320689 48 1 0 5.280157 0.573211 -2.437598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466621 0.000000 3 F 8.799040 4.697008 0.000000 4 O 4.665272 4.289587 6.326004 0.000000 5 N 5.154368 3.667320 6.246559 2.951330 0.000000 6 N 2.575295 5.346292 8.760640 3.148378 4.820922 7 N 6.012902 4.804330 6.617528 2.798916 1.362839 8 N 7.242506 5.061750 6.487626 4.816475 2.198455 9 N 9.384148 12.887692 15.862464 9.585547 11.099575 10 C 3.910679 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406611 3.868632 12 C 3.741915 2.981035 6.412090 2.421899 1.458567 13 C 5.065635 2.381245 4.152940 2.433482 2.951353 14 C 3.921318 4.093425 6.409642 2.843068 5.066869 15 C 1.766412 4.158747 7.874927 3.047276 4.337155 16 C 5.270187 1.361507 3.602475 3.753722 3.520793 17 C 6.310399 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282649 10.028783 4.436373 5.691903 19 C 6.573870 2.343126 2.354190 4.888708 4.563440 20 C 7.452942 4.123806 2.364165 4.155916 4.696483 21 C 6.043753 3.892288 6.169671 4.229946 1.347004 22 C 1.723862 6.040474 10.205767 5.188453 5.935376 23 C 7.539157 3.601477 1.349286 5.014768 5.039415 24 C 3.997904 7.662369 11.190290 5.228219 6.633937 25 C 7.157470 5.454973 6.714675 4.048598 2.101175 26 C 4.722968 8.749602 12.494565 6.593584 7.747915 27 C 4.999982 8.099065 11.140532 4.953520 6.725492 28 C 6.100823 10.027772 13.603024 7.517124 8.763941 29 C 6.319826 9.463589 12.365185 6.122390 7.870844 30 C 6.794695 10.356158 13.551336 7.320719 8.825391 31 C 8.222057 11.748608 14.814038 8.546305 10.060195 32 H 2.777785 2.337278 6.101139 3.316701 4.136291 33 H 3.336014 3.898455 7.469111 2.614865 2.077558 34 H 3.494708 2.318613 6.360007 3.368835 2.063777 35 H 4.400014 4.956693 6.961356 2.559479 5.236198 36 H 4.789091 3.899940 5.474895 3.134124 5.219729 37 H 3.803901 4.596151 7.095946 3.870895 5.975643 38 H 5.272661 4.631070 6.425940 0.978405 2.456911 39 H 6.527122 4.507291 4.507516 2.344054 3.878996 40 H 6.968594 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486751 42 H 5.952726 3.521146 6.183836 4.903524 2.135492 43 H 2.455604 6.854777 11.166505 6.236177 6.769880 44 H 8.089376 6.458296 7.225105 4.645607 3.142809 45 H 4.451789 8.718643 12.727379 7.086322 7.984251 46 H 4.934571 7.489694 10.225531 4.036678 6.091068 47 H 6.796939 10.879873 14.592148 8.551933 9.659124 48 H 7.142921 9.943549 12.487800 6.277631 8.182269 6 7 8 9 10 6 N 0.000000 7 N 5.101586 0.000000 8 N 6.975440 2.262421 0.000000 9 N 7.636524 10.690611 12.668385 0.000000 10 C 3.249967 3.008316 4.536206 10.423930 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594556 2.448726 3.626187 10.460624 1.555469 13 C 4.699039 3.474864 4.471760 11.876178 1.542524 14 C 3.052682 5.432921 7.086171 10.151993 2.572131 15 C 1.300049 4.923063 6.534029 8.898670 2.579089 16 C 5.544811 4.371206 4.768284 12.973610 2.584747 17 C 5.536543 3.756877 4.790412 12.280981 2.561133 18 C 1.385137 6.021916 7.786579 6.883030 4.476231 19 C 6.879922 5.300676 5.332352 14.276869 3.879293 20 C 6.874075 4.791871 5.348466 13.640219 3.859004 21 C 6.071173 2.209495 1.328106 12.277259 3.633287 22 C 2.321392 6.534294 8.006505 7.792607 4.860410 23 C 7.429815 5.449913 5.580043 14.556133 4.346131 24 C 2.464491 6.721487 8.615396 5.408929 5.583472 25 C 6.411541 1.326975 1.359074 11.712093 4.165253 26 C 3.758756 7.884402 9.661908 4.843262 6.870311 27 C 2.843884 6.539080 8.615582 4.844084 5.650704 28 C 4.896320 8.738701 10.580721 3.518778 7.971354 29 C 4.232140 7.541662 9.630677 3.518998 6.943176 30 C 5.092922 8.591403 10.572643 2.595945 8.010149 31 C 6.490362 9.719334 11.703538 1.164503 9.329046 32 H 3.335628 5.005871 6.149026 10.970523 2.149293 33 H 2.967564 2.749341 4.169463 9.486379 2.168151 34 H 4.086267 3.319493 3.931708 11.153660 2.198923 35 H 2.834959 5.341285 7.232175 9.379136 2.853575 36 H 4.090521 5.570202 7.055080 11.122088 2.787669 37 H 3.281391 6.433147 8.042164 10.193036 3.518990 38 H 3.805471 1.944136 4.082203 9.749153 1.947735 39 H 5.319036 3.592952 5.007486 11.589558 2.725975 40 H 7.606585 6.136823 5.891896 15.110987 4.740135 41 H 7.619215 5.362698 5.928906 14.056270 4.728916 42 H 6.426529 3.239004 2.155278 12.890766 4.038762 43 H 3.364660 7.402606 8.758826 7.761413 5.882718 44 H 7.113893 2.106051 2.154545 11.861986 5.001777 45 H 4.121817 8.286674 9.904511 5.642994 7.158837 46 H 2.464533 5.819785 7.981662 5.660366 4.877936 47 H 5.861692 9.676675 11.438364 3.502195 8.946546 48 H 4.859280 7.686152 9.837530 3.502664 7.270003 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090274 0.000000 15 C 1.512690 2.934174 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830852 4.512541 17 C 3.595624 3.655986 1.400565 3.660314 4.953288 18 C 3.694967 4.487537 5.952373 4.305170 2.232450 19 C 4.455728 4.424712 2.458301 4.853457 5.853149 20 C 4.771170 4.823679 2.447805 4.713511 6.206885 21 C 4.946120 2.546769 3.675657 6.175911 5.475165 22 C 3.934203 4.642534 6.244014 4.770262 2.452308 23 C 5.093936 5.107460 2.803661 5.200855 6.559919 24 C 4.962743 5.602461 7.088414 5.365043 3.598182 25 C 5.687594 3.498804 4.298707 6.632433 6.185608 26 C 6.197984 6.732899 8.383728 6.649497 4.749573 27 C 5.245229 5.863102 7.108043 5.410384 4.138064 28 C 7.392169 7.861564 9.489701 7.728937 5.999436 29 C 6.610495 7.127976 8.378958 6.687832 5.526464 30 C 7.576838 8.041539 9.495010 7.752578 6.331706 31 C 8.953781 9.363771 10.795769 9.062214 7.744767 32 H 1.093016 2.828313 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593088 34 H 2.786217 1.089036 2.834935 4.261528 3.163095 35 H 2.176667 4.218144 3.561042 1.090707 2.764556 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752696 3.809604 3.776347 39 H 3.791262 3.890161 2.135203 3.684455 4.987735 40 H 5.161796 5.108011 3.433496 5.623177 6.488255 41 H 5.656516 5.730080 3.432543 5.424213 7.066414 42 H 5.137818 2.884391 3.975486 6.451802 5.662990 43 H 4.967882 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100660 7.351549 7.021486 45 H 6.385637 6.902439 8.649080 6.958718 4.881145 46 H 4.594128 5.277080 6.269395 4.646663 3.731805 47 H 8.330817 8.757027 10.470381 8.705193 6.895198 48 H 7.071109 7.562026 8.627956 7.012781 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680963 6.871088 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394962 8.206907 2.430580 0.000000 21 C 3.832510 4.349187 6.861697 4.598947 5.043244 22 C 6.704448 7.352526 1.374925 8.056757 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956120 7.852018 1.474281 9.310959 9.222943 25 C 4.978432 4.408493 7.282078 5.663213 5.153949 26 C 9.169247 9.210936 2.517340 10.538404 10.578973 27 C 8.162269 7.638983 2.491444 9.468323 9.013339 28 C 10.367457 10.208169 3.789822 11.729688 11.589791 29 C 9.484804 8.809045 3.773598 10.774428 10.173947 30 C 10.516853 10.035577 4.287108 11.844814 11.413532 31 C 11.864208 11.255070 5.718535 13.178141 12.623899 32 H 2.750862 3.875857 4.322178 3.984720 4.844645 33 H 4.150753 4.513164 3.658930 5.485816 5.770664 34 H 2.899294 4.129585 4.835634 4.175034 5.123456 35 H 4.565533 3.870042 4.130935 5.586560 5.018392 36 H 3.363662 3.039887 5.372650 4.149520 3.879231 37 H 4.544634 4.663527 4.312683 5.509720 5.607948 38 H 4.046032 2.921000 4.973094 5.105998 4.245967 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874016 8.687989 1.082999 3.416599 41 H 3.846357 2.168143 8.978545 3.405853 1.083820 42 H 3.757879 4.831647 7.139072 4.450083 5.403121 43 H 7.626413 8.394228 2.219636 8.967044 9.645617 44 H 5.868720 4.968081 7.983558 6.453809 5.624160 45 H 9.290350 9.599859 2.749769 10.661663 10.942002 46 H 7.406492 6.686064 2.681212 8.667618 8.048321 47 H 11.295298 11.235185 4.663543 12.666253 12.615656 48 H 9.824347 8.891510 4.640254 11.059944 10.223863 21 22 23 24 25 21 C 0.000000 22 C 6.943526 0.000000 23 C 5.130009 8.900167 0.000000 24 C 7.838902 2.544336 9.852677 0.000000 25 C 2.099242 7.726558 5.714733 7.954814 0.000000 26 C 8.875660 3.033753 11.155501 1.407340 9.062519 27 C 8.003057 3.787534 9.818639 1.406729 7.763436 28 C 9.906643 4.420198 12.263399 2.432170 9.877361 29 C 9.130059 4.971519 11.055680 2.432768 8.695367 30 C 10.028752 5.233344 12.225636 2.812984 9.715986 31 C 11.250165 6.641052 13.498709 4.244427 10.785167 32 H 4.989973 4.226872 4.861452 5.705592 6.084176 33 H 3.204354 3.880156 6.150062 4.679474 3.884461 34 H 2.654966 4.679902 5.113835 6.092483 4.152840 35 H 6.455834 4.891573 5.748005 4.941105 6.582910 36 H 6.208082 5.794533 4.341102 6.430690 6.653212 37 H 7.054676 4.629021 5.957087 5.383672 7.647135 38 H 3.702103 5.725651 5.152248 5.656567 3.169411 39 H 4.719953 7.344055 3.376299 7.485031 4.333620 40 H 5.113703 8.551061 2.165314 10.020542 6.413255 41 H 5.820941 9.491624 2.147142 9.899239 5.615623 42 H 1.080711 7.015109 5.214210 8.232821 3.158100 43 H 7.691225 1.079839 9.873394 2.951836 8.542290 44 H 3.144123 8.542137 6.317042 8.513841 1.081197 45 H 9.027653 2.735457 11.396733 2.167940 9.441597 46 H 7.410871 4.055404 8.919618 2.150498 7.067330 47 H 10.752612 5.077622 13.250703 3.414145 10.782854 48 H 9.454899 5.912854 11.209526 3.415018 8.794059 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831101 6.161244 8.101671 7.543505 8.420672 33 H 5.753284 4.998498 6.856757 6.234783 7.071538 34 H 7.117674 6.554827 8.336572 7.860111 8.672291 35 H 6.286234 4.731054 7.231259 5.922675 7.081967 36 H 7.731441 6.402893 8.796280 7.649322 8.767343 37 H 6.553812 5.576860 7.656982 6.835762 7.786752 38 H 6.978450 5.314497 7.832549 6.387590 7.581283 39 H 8.873470 7.092925 9.763114 8.170508 9.456588 40 H 11.189020 10.286714 12.429254 11.620362 12.634570 41 H 11.280863 9.559670 12.219544 10.643295 11.935891 42 H 9.202220 8.557339 10.313792 9.740894 10.566273 43 H 2.922950 4.331335 4.262294 5.333471 5.311595 44 H 9.618370 8.172791 10.319860 8.981421 10.032704 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389780 3.253813 0.000000 34 H 10.033410 2.624757 1.777929 0.000000 35 H 8.326918 3.063757 4.293055 4.776095 0.000000 36 H 10.051051 2.499780 4.737126 4.549190 1.775339 37 H 9.100671 2.477726 4.869401 4.902243 1.773615 38 H 8.747894 4.050806 2.623052 3.475685 3.514875 39 H 10.607215 4.338211 4.556551 4.591280 3.577595 40 H 13.994736 4.506943 6.160115 4.655397 6.452264 41 H 13.083882 5.824743 6.625286 6.122375 5.582343 42 H 11.834125 4.954501 3.585456 2.555200 6.888085 43 H 6.648786 5.159573 4.729073 5.470677 5.943697 44 H 11.003369 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864609 5.938122 7.127200 6.754555 46 H 4.603498 5.596328 4.534348 6.062997 3.865528 47 H 2.682211 8.978479 7.732963 9.167266 8.253044 48 H 2.681945 8.070588 6.734669 8.387519 6.132274 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018171 4.842823 0.000000 39 H 3.205530 4.743865 2.432165 0.000000 40 H 4.946121 6.148568 6.084000 4.957014 0.000000 41 H 4.553337 6.318746 4.792740 2.499019 4.304710 42 H 6.468379 7.230199 4.530799 5.379993 4.749027 43 H 6.824757 5.582121 6.726604 8.407000 9.393423 44 H 7.344410 8.397263 3.696004 4.728863 7.239125 45 H 8.043957 6.773306 7.495853 9.373909 11.223374 46 H 5.569445 4.955010 4.423309 6.083631 9.538662 47 H 9.783376 8.575169 8.855435 10.816976 13.327641 48 H 7.891969 7.241861 6.479715 8.146969 11.964002 41 42 43 44 45 41 H 0.000000 42 H 6.270254 0.000000 43 H 10.538443 7.691446 0.000000 44 H 5.900742 4.174122 9.359329 0.000000 45 H 11.715195 9.232206 2.257332 10.079513 0.000000 46 H 8.547439 8.027615 4.805934 7.453427 4.302943 47 H 13.267461 11.112634 4.708280 11.231211 2.452842 48 H 10.589552 10.154165 6.355299 8.962379 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690292 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1924931869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2317 1078. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3049 2017. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 -0.000003344 -0.000002348 2 9 0.000000456 -0.000002886 -0.000000811 3 9 -0.000000049 0.000000841 -0.000000203 4 8 -0.000000285 0.000001615 0.000000678 5 7 -0.000000079 -0.000001157 0.000002964 6 7 0.000000312 -0.000000061 -0.000001597 7 7 -0.000000644 0.000000156 0.000004489 8 7 -0.000000646 -0.000001259 0.000005805 9 7 -0.000000372 0.000003512 -0.000000017 10 6 -0.000000017 0.000000032 0.000000065 11 6 0.000000261 -0.000000560 -0.000001903 12 6 -0.000000062 -0.000001418 0.000001438 13 6 0.000000027 0.000000154 0.000000028 14 6 0.000000200 0.000001090 -0.000003144 15 6 0.000000292 -0.000001133 -0.000001750 16 6 0.000000181 -0.000001242 -0.000000391 17 6 -0.000000297 0.000001852 0.000000333 18 6 0.000000257 -0.000001106 -0.000001532 19 6 0.000000167 -0.000001055 -0.000000567 20 6 -0.000000313 0.000002076 0.000000335 21 6 -0.000000009 -0.000002628 0.000004290 22 6 0.000000573 -0.000002787 -0.000002166 23 6 -0.000000048 0.000000618 -0.000000135 24 6 0.000000127 -0.000000099 -0.000001283 25 6 -0.000000449 -0.000000088 0.000005522 26 6 0.000000355 -0.000000937 -0.000001494 27 6 -0.000000102 0.000001732 -0.000000798 28 6 0.000000154 0.000000036 -0.000001368 29 6 -0.000000116 0.000002644 -0.000000339 30 6 -0.000000073 0.000001779 -0.000000627 31 6 -0.000000592 0.000002629 -0.000000141 32 1 0.000000451 -0.000001633 -0.000002298 33 1 0.000000037 -0.000001695 0.000001553 34 1 0.000000256 -0.000002921 0.000001018 35 1 0.000000032 0.000002262 -0.000002730 36 1 0.000000156 0.000001529 -0.000003220 37 1 0.000000416 0.000000719 -0.000004505 38 1 -0.000000425 0.000001594 0.000001965 39 1 -0.000000451 0.000002963 0.000000703 40 1 0.000000375 -0.000002193 -0.000000860 41 1 -0.000000473 0.000003382 0.000000599 42 1 -0.000000026 -0.000003625 0.000003912 43 1 0.000000706 -0.000003826 -0.000002351 44 1 -0.000000903 0.000001118 0.000006704 45 1 0.000000478 -0.000002345 -0.000001918 46 1 -0.000000260 0.000002365 -0.000000605 47 1 0.000000197 -0.000000712 -0.000001330 48 1 -0.000000524 0.000004011 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 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 0.000000325 RMS 0.000000045 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 21 52 DE= -2.59D-11 DEPred=-1.51D-12 R= 1.72D+01 Trust test= 1.72D+01 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00233 0.00279 0.00325 0.00532 Eigenvalues --- 0.00705 0.00963 0.01413 0.01422 0.01474 Eigenvalues --- 0.01739 0.01747 0.01905 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02105 0.02120 0.02131 Eigenvalues --- 0.02131 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02267 0.02403 Eigenvalues --- 0.02445 0.02592 0.02920 0.03755 0.04484 Eigenvalues --- 0.04798 0.04927 0.05314 0.05505 0.05620 Eigenvalues --- 0.05634 0.05823 0.05874 0.06469 0.07149 Eigenvalues --- 0.07917 0.08347 0.08383 0.09408 0.12642 Eigenvalues --- 0.14254 0.14974 0.15749 0.15983 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16027 Eigenvalues --- 0.16035 0.16066 0.16144 0.16431 0.17130 Eigenvalues --- 0.17833 0.18864 0.19518 0.20092 0.21989 Eigenvalues --- 0.22442 0.22768 0.23037 0.23970 0.24018 Eigenvalues --- 0.24269 0.24347 0.24853 0.24973 0.25000 Eigenvalues --- 0.25098 0.25594 0.25784 0.26154 0.26344 Eigenvalues --- 0.27481 0.28132 0.28652 0.28901 0.30546 Eigenvalues --- 0.31465 0.31800 0.33200 0.34313 0.34434 Eigenvalues --- 0.34542 0.34652 0.34711 0.34842 0.35123 Eigenvalues --- 0.35361 0.35436 0.35458 0.35538 0.35624 Eigenvalues --- 0.35661 0.35683 0.35740 0.35951 0.36116 Eigenvalues --- 0.36277 0.40710 0.41065 0.41444 0.41766 Eigenvalues --- 0.42100 0.42610 0.43870 0.44378 0.45196 Eigenvalues --- 0.45657 0.46206 0.46285 0.46922 0.47104 Eigenvalues --- 0.47183 0.48150 0.48793 0.49583 0.50625 Eigenvalues --- 0.51288 0.53113 0.53707 0.54964 0.59454 Eigenvalues --- 0.62343 0.63463 1.25572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.95370002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42476 0.57524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 -0.00000 0.00000 0.00000 3.33803 R2 3.25763 -0.00000 -0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 -0.00000 0.00000 0.00000 0.00000 2.57288 R4 2.54978 -0.00000 -0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 -0.00000 -0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 -0.00000 -0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 -0.00000 -0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 -0.00000 -0.00000 -0.00000 -0.00000 2.75629 R9 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 0.00000 0.00000 0.00000 0.00000 2.45674 R11 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 -0.00000 -0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 0.00000 0.00000 0.00000 0.00000 2.50976 R14 2.56828 0.00000 0.00000 0.00000 0.00000 2.56828 R15 2.20059 0.00000 -0.00000 0.00000 0.00000 2.20059 R16 2.97107 0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 0.00000 -0.00000 0.00000 0.00000 2.85857 R21 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R22 2.06318 -0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R24 2.64291 0.00000 -0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06114 0.00000 -0.00000 0.00000 0.00000 2.06114 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 -0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59823 -0.00000 -0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 0.00000 -0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 -0.00000 0.00000 -0.00000 0.00000 2.62414 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65949 0.00000 -0.00000 0.00000 -0.00000 2.65949 R41 2.65833 0.00000 -0.00000 0.00000 -0.00000 2.65833 R42 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62210 -0.00000 0.00000 -0.00000 0.00000 2.62210 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R45 2.62403 -0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R47 2.65836 -0.00000 -0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 -0.00000 0.00000 -0.00000 -0.00000 2.65591 R50 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R51 2.70503 -0.00000 0.00000 -0.00000 -0.00000 2.70503 A1 1.55797 -0.00000 -0.00000 -0.00000 -0.00000 1.55797 A2 1.87556 -0.00000 -0.00000 0.00000 0.00000 1.87556 A3 2.10130 -0.00000 0.00000 -0.00000 0.00000 2.10130 A4 1.90667 0.00000 0.00000 0.00000 0.00000 1.90667 A5 2.27507 -0.00000 -0.00000 -0.00000 -0.00000 2.27507 A6 1.96256 -0.00000 -0.00000 -0.00000 -0.00000 1.96256 A7 1.79290 0.00000 0.00000 0.00000 0.00000 1.79290 A8 1.79309 -0.00000 -0.00000 -0.00000 -0.00000 1.79309 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91038 -0.00000 0.00000 -0.00000 0.00000 1.91038 A14 1.92811 0.00000 -0.00000 0.00000 -0.00000 1.92811 A15 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A16 1.97978 -0.00000 -0.00000 -0.00000 -0.00000 1.97978 A17 1.85173 -0.00000 -0.00000 -0.00000 -0.00000 1.85173 A18 1.91839 -0.00000 0.00000 0.00000 0.00000 1.91839 A19 1.89475 -0.00000 0.00000 0.00000 0.00000 1.89475 A20 1.86903 0.00000 -0.00000 0.00000 0.00000 1.86903 A21 1.95457 -0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88913 0.00000 0.00000 0.00000 0.00000 1.88913 A23 1.87308 0.00000 -0.00000 0.00000 0.00000 1.87308 A24 1.89731 -0.00000 -0.00000 -0.00000 -0.00000 1.89731 A25 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A26 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A27 2.14555 0.00000 -0.00000 0.00000 0.00000 2.14555 A28 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A29 2.02766 -0.00000 -0.00000 -0.00000 -0.00000 2.02766 A30 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A31 1.93231 -0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A33 1.89904 0.00000 -0.00000 -0.00000 -0.00000 1.89904 A34 1.89554 0.00000 -0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 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 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.210164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779426 2.571813 2 9 0 -3.577809 -1.140213 1.742691 3 9 0 -7.049385 -1.128028 -1.421150 4 8 0 -0.882506 0.274779 -1.279510 5 7 0 -2.122605 2.064598 0.712738 6 7 0 1.551617 -1.020552 0.240178 7 7 0 -1.799617 2.771098 -0.407025 8 7 0 -3.447879 3.818551 0.735177 9 7 0 8.668369 0.996666 -1.656972 10 6 0 -1.573774 -0.217347 -0.145960 11 6 0 -0.893146 -1.575367 0.259525 12 6 0 -1.443538 0.809639 1.014998 13 6 0 -3.058534 -0.466842 -0.481551 14 6 0 -0.817718 -2.546383 -0.933253 15 6 0 0.479936 -1.401378 0.869938 16 6 0 -3.987575 -0.911359 0.464638 17 6 0 -3.547672 -0.258862 -1.777341 18 6 0 2.666126 -0.992164 1.062169 19 6 0 -5.327017 -1.141151 0.183682 20 6 0 -4.884565 -0.475332 -2.111670 21 6 0 -3.105499 2.705685 1.374060 22 6 0 2.426392 -1.373040 2.361353 23 6 0 -5.751932 -0.913075 -1.119517 24 6 0 3.961227 -0.571640 0.497034 25 6 0 -2.625638 3.807890 -0.346898 26 6 0 5.140512 -0.575937 1.265069 27 6 0 4.033304 -0.152274 -0.843795 28 6 0 6.350556 -0.174251 0.717579 29 6 0 5.238604 0.251383 -1.402782 30 6 0 6.408777 0.243730 -0.624372 31 6 0 7.654743 0.658783 -1.193871 32 1 0 -1.532597 -2.017239 1.027987 33 1 0 -0.385142 1.023938 1.175873 34 1 0 -1.874902 0.421361 1.936499 35 1 0 -0.168851 -2.144749 -1.712550 36 1 0 -1.810792 -2.717758 -1.355451 37 1 0 -0.414499 -3.508048 -0.604948 38 1 0 -1.073016 1.232095 -1.346804 39 1 0 -2.850950 0.074875 -2.536434 40 1 0 -6.007257 -1.483932 0.953528 41 1 0 -5.250431 -0.310820 -3.118518 42 1 0 -3.527356 2.336499 2.298005 43 1 0 3.115916 -1.435721 3.190015 44 1 0 -2.627059 4.576917 -1.106886 45 1 0 5.119630 -0.898227 2.300200 46 1 0 3.128923 -0.146623 -1.439786 47 1 0 7.251673 -0.183120 1.320686 48 1 0 5.280166 0.573184 -2.437608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466622 0.000000 3 F 8.799042 4.697008 0.000000 4 O 4.665266 4.289587 6.326004 0.000000 5 N 5.154359 3.667320 6.246559 2.951330 0.000000 6 N 2.575295 5.346296 8.760640 3.148379 4.820931 7 N 6.012892 4.804331 6.617530 2.798916 1.362839 8 N 7.242498 5.061749 6.487621 4.816474 2.198455 9 N 9.384148 12.887701 15.862463 9.585553 11.099601 10 C 3.910675 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097830 6.397192 2.406611 3.868632 12 C 3.741908 2.981036 6.412090 2.421899 1.458567 13 C 5.065634 2.381245 4.152940 2.433482 2.951352 14 C 3.921322 4.093421 6.409638 2.843070 5.066869 15 C 1.766412 4.158749 7.874928 3.047274 4.337156 16 C 5.270188 1.361507 3.602475 3.753722 3.520794 17 C 6.310398 3.628817 3.625509 2.763281 3.691853 18 C 2.552530 6.282655 10.028783 4.436371 5.691910 19 C 6.573872 2.343126 2.354190 4.888708 4.563440 20 C 7.452942 4.123806 2.364165 4.155916 4.696483 21 C 6.043746 3.892287 6.169667 4.229945 1.347004 22 C 1.723862 6.040479 10.205769 5.188448 5.935374 23 C 7.539158 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662376 11.190290 5.228220 6.633950 25 C 7.157461 5.454973 6.714674 4.048597 2.101174 26 C 4.722967 8.749608 12.494565 6.593583 7.747926 27 C 4.999982 8.099073 11.140532 4.953525 6.725514 28 C 6.100823 10.027780 13.603024 7.517125 8.763956 29 C 6.319826 9.463598 12.365185 6.122396 7.870869 30 C 6.794695 10.356167 13.551336 7.320723 8.825413 31 C 8.222057 11.748617 14.814038 8.546310 10.060219 32 H 2.777786 2.337278 6.101141 3.316701 4.136290 33 H 3.336003 3.898455 7.469111 2.614864 2.077558 34 H 3.494702 2.318613 6.360007 3.368834 2.063777 35 H 4.400018 4.956690 6.961349 2.559481 5.236199 36 H 4.789094 3.899933 5.474890 3.134128 5.219728 37 H 3.803908 4.596148 7.095942 3.870897 5.975643 38 H 5.272654 4.631071 6.425940 0.978405 2.456911 39 H 6.527120 4.507291 4.507515 2.344054 3.878995 40 H 6.968597 2.577429 2.617593 5.860255 5.266931 41 H 8.409205 5.207390 2.604827 4.775316 5.486750 42 H 5.952721 3.521143 6.183830 4.903523 2.135492 43 H 2.455603 6.854781 11.166507 6.236172 6.769877 44 H 8.089366 6.458297 7.225104 4.645606 3.142809 45 H 4.451788 8.718648 12.727380 7.086318 7.984256 46 H 4.934572 7.489702 10.225530 4.036686 6.091093 47 H 6.796939 10.879881 14.592148 8.551933 9.659138 48 H 7.142921 9.943558 12.487800 6.277640 8.182299 6 7 8 9 10 6 N 0.000000 7 N 5.101593 0.000000 8 N 6.975450 2.262421 0.000000 9 N 7.636524 10.690637 12.668421 0.000000 10 C 3.249971 3.008316 4.536204 10.423938 0.000000 11 C 2.507003 4.489736 5.987257 10.085182 1.572224 12 C 3.594565 2.448726 3.626187 10.460644 1.555469 13 C 4.699040 3.474864 4.471757 11.876183 1.542524 14 C 3.052679 5.432922 7.086169 10.151985 2.572131 15 C 1.300049 4.923063 6.534030 8.898670 2.579089 16 C 5.544814 4.371206 4.768282 12.973616 2.584747 17 C 5.536543 3.756877 4.790407 12.280982 2.561133 18 C 1.385137 6.021921 7.786588 6.883030 4.476233 19 C 6.879924 5.300677 5.332349 14.276873 3.879293 20 C 6.874074 4.791871 5.348461 13.640219 3.859004 21 C 6.071183 2.209495 1.328106 12.277291 3.633285 22 C 2.321392 6.534290 8.006505 7.792607 4.860408 23 C 7.429815 5.449914 5.580038 14.556134 4.346131 24 C 2.464491 6.721498 8.615413 5.408929 5.583476 25 C 6.411549 1.326975 1.359074 11.712125 4.165252 26 C 3.758756 7.884410 9.661923 4.843261 6.870314 27 C 2.843884 6.539101 8.615608 4.844084 5.650711 28 C 4.896320 8.738714 10.580742 3.518778 7.971358 29 C 4.232140 7.541688 9.630709 3.518998 6.943184 30 C 5.092922 8.591424 10.572672 2.595945 8.010155 31 C 6.490362 9.719358 11.703571 1.164503 9.329053 32 H 3.335627 5.005870 6.149023 10.970522 2.149293 33 H 2.967576 2.749340 4.169464 9.486403 2.168151 34 H 4.086277 3.319493 3.931708 11.153680 2.198923 35 H 2.834956 5.341287 7.232173 9.379128 2.853575 36 H 4.090518 5.570204 7.055077 11.122081 2.787669 37 H 3.281385 6.433148 8.042162 10.193022 3.518991 38 H 3.805474 1.944136 4.082202 9.749165 1.947735 39 H 5.319035 3.592952 5.007481 11.589558 2.725975 40 H 7.606587 6.136824 5.891894 15.110992 4.740135 41 H 7.619214 5.362698 5.928900 14.056267 4.728916 42 H 6.426540 3.239004 2.155278 12.890800 4.038760 43 H 3.364660 7.402600 8.758824 7.761413 5.882716 44 H 7.113900 2.106051 2.154545 11.862019 5.001776 45 H 4.121817 8.286676 9.904520 5.642994 7.158838 46 H 2.464533 5.819811 7.981692 5.660366 4.877945 47 H 5.861692 9.676685 11.438383 3.502195 8.946549 48 H 4.859280 7.686184 9.837568 3.502664 7.270012 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090272 0.000000 15 C 1.512690 2.934176 3.901365 2.499288 0.000000 16 C 3.171508 3.120394 1.398566 3.830848 4.512542 17 C 3.595625 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487544 5.952374 4.305168 2.232450 19 C 4.455728 4.424713 2.458301 4.853453 5.853151 20 C 4.771170 4.823678 2.447805 4.713509 6.206885 21 C 4.946119 2.546769 3.675654 6.175909 5.475167 22 C 3.934203 4.642534 6.244014 4.770263 2.452308 23 C 5.093936 5.107460 2.803661 5.200852 6.559919 24 C 4.962743 5.602473 7.088417 5.365039 3.598182 25 C 5.687594 3.498803 4.298705 6.632433 6.185608 26 C 6.197984 6.732909 8.383730 6.649494 4.749573 27 C 5.245229 5.863121 7.108048 5.410377 4.138064 28 C 7.392169 7.861577 9.489704 7.728932 5.999436 29 C 6.610495 7.127996 8.378962 6.687824 5.526464 30 C 7.576838 8.041557 9.495014 7.752572 6.331706 31 C 8.953781 9.363790 10.795773 9.062207 7.744767 32 H 1.093016 2.828311 2.647814 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169260 2.593090 34 H 2.786218 1.089036 2.834935 4.261528 3.163098 35 H 2.176667 4.218145 3.561038 1.090707 2.764556 36 H 2.180660 4.265728 2.717937 1.092620 3.454367 37 H 2.170639 4.724993 4.031758 1.093238 2.722749 38 H 3.239520 2.427728 2.752696 3.809606 3.776346 39 H 3.791263 3.890161 2.135203 3.684456 4.987734 40 H 5.161795 5.108011 3.433496 5.623172 6.488256 41 H 5.656517 5.730080 3.432543 5.424212 7.066414 42 H 5.137817 2.884391 3.975482 6.451799 5.662993 43 H 4.967882 5.528197 7.248652 5.805892 3.511741 44 H 6.536370 4.482800 5.100659 7.351549 7.021486 45 H 6.385637 6.902444 8.649081 6.958717 4.881145 46 H 4.594127 5.277102 6.269400 4.646654 3.731805 47 H 8.330816 8.757038 10.470383 8.705189 6.895198 48 H 7.071109 7.562049 8.627962 7.012771 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680966 6.871087 0.000000 19 C 1.387749 2.791077 8.042653 0.000000 20 C 2.762621 1.394961 8.206906 2.430580 0.000000 21 C 3.832508 4.349182 6.861707 4.598944 5.043239 22 C 6.704450 7.352525 1.374925 8.056760 8.617651 23 C 2.371182 2.391544 8.696534 1.389568 1.388636 24 C 7.956124 7.852018 1.474281 9.310962 9.222942 25 C 4.978431 4.408490 7.282084 5.663212 5.153947 26 C 9.169251 9.210936 2.517340 10.538407 10.578972 27 C 8.162274 7.638984 2.491444 9.468327 9.013339 28 C 10.367461 10.208168 3.789822 11.729691 11.589790 29 C 9.484809 8.809047 3.773598 10.774432 10.173947 30 C 10.516858 10.035578 4.287108 11.844818 11.413531 31 C 11.864213 11.255071 5.718535 13.178145 12.623899 32 H 2.750863 3.875859 4.322178 3.984722 4.844648 33 H 4.150753 4.513164 3.658939 5.485816 5.770664 34 H 2.899294 4.129585 4.835643 4.175034 5.123456 35 H 4.565528 3.870039 4.130933 5.586553 5.018387 36 H 3.363656 3.039887 5.372649 4.149513 3.879229 37 H 4.544632 4.663527 4.312679 5.509716 5.607947 38 H 4.046032 2.921000 4.973094 5.105998 4.245967 39 H 3.357232 1.083063 6.672828 3.874101 2.149127 40 H 2.155451 3.874016 8.687992 1.082999 3.416599 41 H 3.846356 2.168142 8.978544 3.405853 1.083820 42 H 3.757875 4.831642 7.139083 4.450078 5.403115 43 H 7.626416 8.394226 2.219636 8.967047 9.645616 44 H 5.868720 4.968079 7.983563 6.453809 5.624158 45 H 9.290353 9.599858 2.749769 10.661666 10.942000 46 H 7.406497 6.686065 2.681213 8.667622 8.048321 47 H 11.295302 11.235185 4.663543 12.666257 12.615655 48 H 9.824353 8.891512 4.640254 11.059947 10.223863 21 22 23 24 25 21 C 0.000000 22 C 6.943527 0.000000 23 C 5.130005 8.900169 0.000000 24 C 7.838919 2.544336 9.852678 0.000000 25 C 2.099243 7.726556 5.714732 7.954828 0.000000 26 C 8.875676 3.033753 11.155502 1.407340 9.062530 27 C 8.003082 3.787534 9.818639 1.406729 7.763460 28 C 9.906663 4.420198 12.263400 2.432170 9.877378 29 C 9.130088 4.971519 11.055681 2.432768 8.695397 30 C 10.028779 5.233344 12.225637 2.812984 9.716011 31 C 11.250195 6.641052 13.498710 4.244427 10.785196 32 H 4.989970 4.226873 4.861454 5.705591 6.084174 33 H 3.204355 3.880154 6.150062 4.679489 3.884461 34 H 2.654965 4.679905 5.113835 6.092496 4.152840 35 H 6.455832 4.891575 5.747999 4.941101 6.582910 36 H 6.208078 5.794534 4.341097 6.430687 6.653212 37 H 7.054674 4.629023 5.957084 5.383664 7.647134 38 H 3.702102 5.725645 5.152249 5.656571 3.169410 39 H 4.719949 7.344053 3.376299 7.485029 4.333616 40 H 5.113701 8.551064 2.165314 10.020546 6.413254 41 H 5.820936 9.491623 2.147142 9.899237 5.615620 42 H 1.080711 7.015113 5.214204 8.232839 3.158101 43 H 7.691225 1.079839 9.873396 2.951835 8.542285 44 H 3.144123 8.542133 6.317041 8.513854 1.081197 45 H 9.027662 2.735456 11.396734 2.167940 9.441601 46 H 7.410899 4.055405 8.919619 2.150498 7.067358 47 H 10.752631 5.077621 13.250704 3.414145 10.782869 48 H 9.454933 5.912854 11.209527 3.415018 8.794095 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431442 32 H 6.831101 6.161244 8.101670 7.543504 8.420671 33 H 5.753295 4.998521 6.856772 6.234808 7.071559 34 H 7.117686 6.554845 8.336587 7.860131 8.672309 35 H 6.286232 4.731047 7.231255 5.922667 7.081960 36 H 7.731439 6.402887 8.796276 7.649315 8.767338 37 H 6.553806 5.576847 7.656973 6.835747 7.786740 38 H 6.978451 5.314509 7.832554 6.387603 7.581293 39 H 8.873468 7.092924 9.763112 8.170508 9.456587 40 H 11.189024 10.286717 12.429259 11.620366 12.634575 41 H 11.280860 9.559667 12.219541 10.643293 11.935888 42 H 9.202237 8.557365 10.313814 9.740924 10.566301 43 H 2.922950 4.331335 4.262293 5.333471 5.311595 44 H 9.618379 8.172815 10.319876 8.981450 10.032729 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878637 1.084357 3.414457 2.162388 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389802 3.253810 0.000000 34 H 10.033430 2.624755 1.777929 0.000000 35 H 8.326911 3.063757 4.293058 4.776095 0.000000 36 H 10.051044 2.499779 4.737127 4.549188 1.775339 37 H 9.100658 2.477727 4.869402 4.902243 1.773615 38 H 8.747905 4.050806 2.623052 3.475685 3.514877 39 H 10.607215 4.338213 4.556550 4.591280 3.577593 40 H 13.994741 4.506944 6.160115 4.655398 6.452258 41 H 13.083880 5.824746 6.625286 6.122375 5.582338 42 H 11.834157 4.954498 3.585457 2.555200 6.888083 43 H 6.648785 5.159574 4.729069 5.470678 5.943699 44 H 11.003399 7.017010 4.781301 5.205437 7.182646 45 H 4.589074 6.864608 5.938127 7.127207 6.754555 46 H 4.603498 5.596328 4.534374 6.063017 3.865517 47 H 2.682211 8.978478 7.732976 9.167279 8.253042 48 H 2.681945 8.070588 6.734697 8.387542 6.132263 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018175 4.842825 0.000000 39 H 3.205534 4.743866 2.432165 0.000000 40 H 4.946112 6.148563 6.084001 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499018 4.304710 42 H 6.468373 7.230197 4.530798 5.379988 4.749023 43 H 6.824759 5.582124 6.726598 8.406997 9.393427 44 H 7.344410 8.397263 3.696004 4.728860 7.239125 45 H 8.043956 6.773303 7.495851 9.373906 11.223377 46 H 5.569437 4.954994 4.423325 6.083632 9.538665 47 H 9.783373 8.575162 8.855438 10.816974 13.327646 48 H 7.891961 7.241844 6.479732 8.146970 11.964006 41 42 43 44 45 41 H 0.000000 42 H 6.270248 0.000000 43 H 10.538441 7.691449 0.000000 44 H 5.900739 4.174122 9.359323 0.000000 45 H 11.715192 9.232217 2.257331 10.079515 0.000000 46 H 8.547437 8.027642 4.805934 7.453455 4.302943 47 H 13.267458 11.112655 4.708279 11.231225 2.452842 48 H 10.589550 10.154199 6.355299 8.962416 4.963632 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690294 0.0620678 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1922526477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1637 723. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003364 -0.000002417 2 9 0.000000441 -0.000002885 -0.000000820 3 9 -0.000000108 0.000000834 -0.000000212 4 8 -0.000000269 0.000001534 0.000000627 5 7 -0.000000260 -0.000001353 0.000003372 6 7 0.000000105 -0.000000148 -0.000001447 7 7 -0.000000411 0.000000303 0.000003966 8 7 -0.000000366 -0.000001633 0.000005825 9 7 -0.000000465 0.000003489 0.000000027 10 6 0.000000012 -0.000000104 0.000000105 11 6 0.000000263 -0.000000462 -0.000001794 12 6 0.000000081 -0.000001671 0.000001445 13 6 -0.000000063 0.000000188 -0.000000014 14 6 0.000000225 0.000001112 -0.000003163 15 6 0.000000369 -0.000001104 -0.000001877 16 6 0.000000222 -0.000001224 -0.000000434 17 6 -0.000000241 0.000001827 0.000000412 18 6 0.000000339 -0.000001007 -0.000001724 19 6 0.000000222 -0.000001058 -0.000000467 20 6 -0.000000281 0.000002091 0.000000284 21 6 -0.000000271 -0.000002179 0.000004269 22 6 0.000000598 -0.000002840 -0.000002095 23 6 -0.000000076 0.000000630 -0.000000153 24 6 0.000000178 -0.000000091 -0.000001312 25 6 -0.000000744 0.000000132 0.000005760 26 6 0.000000240 -0.000000963 -0.000001507 27 6 -0.000000154 0.000001705 -0.000000740 28 6 0.000000121 -0.000000078 -0.000001043 29 6 -0.000000387 0.000002637 -0.000000452 30 6 -0.000000183 0.000001777 -0.000000625 31 6 -0.000000152 0.000002766 -0.000000343 32 1 0.000000474 -0.000001621 -0.000002338 33 1 0.000000034 -0.000001634 0.000001572 34 1 0.000000249 -0.000002885 0.000000989 35 1 0.000000014 0.000002247 -0.000002712 36 1 0.000000176 0.000001530 -0.000003208 37 1 0.000000404 0.000000739 -0.000004508 38 1 -0.000000426 0.000001635 0.000001972 39 1 -0.000000441 0.000002953 0.000000706 40 1 0.000000360 -0.000002190 -0.000000860 41 1 -0.000000498 0.000003380 0.000000576 42 1 0.000000054 -0.000003615 0.000003807 43 1 0.000000759 -0.000003833 -0.000002295 44 1 -0.000000864 0.000001047 0.000006702 45 1 0.000000521 -0.000002336 -0.000001944 46 1 -0.000000210 0.000002381 -0.000000581 47 1 0.000000260 -0.000000708 -0.000001329 48 1 -0.000000496 0.000004048 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000026 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 21 53 DE= 1.68D-11 DEPred=-4.21D-12 R=-4.00D+00 Trust test=-4.00D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00235 0.00274 0.00317 0.00531 Eigenvalues --- 0.00706 0.00963 0.01414 0.01421 0.01475 Eigenvalues --- 0.01740 0.01755 0.01902 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02120 0.02131 Eigenvalues --- 0.02132 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02268 0.02403 Eigenvalues --- 0.02445 0.02601 0.02923 0.03758 0.04404 Eigenvalues --- 0.04789 0.04913 0.05315 0.05504 0.05596 Eigenvalues --- 0.05620 0.05818 0.05886 0.06471 0.07149 Eigenvalues --- 0.07948 0.08340 0.08381 0.09407 0.12615 Eigenvalues --- 0.14184 0.14936 0.15675 0.15982 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16025 Eigenvalues --- 0.16036 0.16065 0.16141 0.16411 0.17110 Eigenvalues --- 0.17825 0.18879 0.19475 0.20052 0.21983 Eigenvalues --- 0.22440 0.22749 0.22996 0.23956 0.24007 Eigenvalues --- 0.24274 0.24342 0.24856 0.24941 0.24997 Eigenvalues --- 0.25098 0.25582 0.25776 0.26154 0.26342 Eigenvalues --- 0.27512 0.28164 0.28642 0.28882 0.30505 Eigenvalues --- 0.31340 0.31822 0.33385 0.34313 0.34435 Eigenvalues --- 0.34542 0.34662 0.34711 0.34845 0.35118 Eigenvalues --- 0.35353 0.35435 0.35459 0.35538 0.35625 Eigenvalues --- 0.35663 0.35682 0.35753 0.35938 0.36125 Eigenvalues --- 0.36323 0.40720 0.41120 0.41427 0.41568 Eigenvalues --- 0.42090 0.42615 0.43901 0.44307 0.45226 Eigenvalues --- 0.45647 0.46192 0.46284 0.46933 0.47106 Eigenvalues --- 0.47178 0.48137 0.48828 0.49512 0.50664 Eigenvalues --- 0.51292 0.53120 0.53688 0.54974 0.59422 Eigenvalues --- 0.62510 0.63399 1.25538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.69815320D-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: 0.67879 0.32121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 -0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 -0.00000 -0.00000 -0.00000 -0.00000 2.57288 R4 2.54978 0.00000 0.00000 0.00000 0.00000 2.54978 R5 2.67580 -0.00000 0.00000 -0.00000 0.00000 2.67580 R6 1.84892 0.00000 0.00000 -0.00000 0.00000 1.84892 R7 2.57539 0.00000 0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 0.00000 -0.00000 0.00000 2.54547 R10 2.45674 -0.00000 -0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 0.00000 0.00000 0.00000 0.00000 2.50762 R13 2.50976 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.273992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779437 2.571810 2 9 0 -3.577807 -1.140209 1.742693 3 9 0 -7.049389 -1.128022 -1.421143 4 8 0 -0.882507 0.274773 -1.279514 5 7 0 -2.122600 2.064597 0.712733 6 7 0 1.551616 -1.020554 0.240177 7 7 0 -1.799612 2.771095 -0.407031 8 7 0 -3.447869 3.818554 0.735174 9 7 0 8.668365 0.996681 -1.656966 10 6 0 -1.573773 -0.217351 -0.145962 11 6 0 -0.893148 -1.575370 0.259523 12 6 0 -1.443534 0.809637 1.014993 13 6 0 -3.058534 -0.466843 -0.481551 14 6 0 -0.817720 -2.546387 -0.933254 15 6 0 0.479935 -1.401383 0.869937 16 6 0 -3.987575 -0.911357 0.464640 17 6 0 -3.547674 -0.258865 -1.777341 18 6 0 2.666124 -0.992168 1.062168 19 6 0 -5.327018 -1.141146 0.183687 20 6 0 -4.884568 -0.475333 -2.111667 21 6 0 -3.105490 2.705688 1.374057 22 6 0 2.426391 -1.373049 2.361351 23 6 0 -5.751934 -0.913071 -1.119512 24 6 0 3.961225 -0.571640 0.497035 25 6 0 -2.625630 3.807889 -0.346904 26 6 0 5.140510 -0.575938 1.265069 27 6 0 4.033302 -0.152269 -0.843793 28 6 0 6.350553 -0.174248 0.717581 29 6 0 5.238601 0.251391 -1.402779 30 6 0 6.408774 0.243738 -0.624368 31 6 0 7.654739 0.658794 -1.193865 32 1 0 -1.532599 -2.017242 1.027986 33 1 0 -0.385138 1.023935 1.175867 34 1 0 -1.874897 0.421362 1.936496 35 1 0 -0.168853 -2.144755 -1.712551 36 1 0 -1.810794 -2.717761 -1.355452 37 1 0 -0.414503 -3.508053 -0.604948 38 1 0 -1.073015 1.232090 -1.346809 39 1 0 -2.850952 0.074870 -2.536435 40 1 0 -6.007257 -1.483924 0.953534 41 1 0 -5.250435 -0.310821 -3.118515 42 1 0 -3.527345 2.336505 2.298004 43 1 0 3.115915 -1.435732 3.190013 44 1 0 -2.627051 4.576916 -1.106893 45 1 0 5.119629 -0.898231 2.300200 46 1 0 3.128921 -0.146619 -1.439784 47 1 0 7.251671 -0.183117 1.320688 48 1 0 5.280162 0.573196 -2.437603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466621 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665269 4.289587 6.326004 0.000000 5 N 5.154363 3.667320 6.246559 2.951330 0.000000 6 N 2.575295 5.346294 8.760640 3.148379 4.820926 7 N 6.012897 4.804330 6.617529 2.798916 1.362839 8 N 7.242502 5.061750 6.487624 4.816474 2.198455 9 N 9.384148 12.887696 15.862464 9.585550 11.099587 10 C 3.910677 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741911 2.981036 6.412090 2.421899 1.458567 13 C 5.065634 2.381245 4.152940 2.433482 2.951352 14 C 3.921320 4.093423 6.409640 2.843069 5.066869 15 C 1.766412 4.158748 7.874927 3.047275 4.337156 16 C 5.270187 1.361507 3.602475 3.753722 3.520793 17 C 6.310399 3.628817 3.625509 2.763281 3.691853 18 C 2.552530 6.282652 10.028783 4.436372 5.691906 19 C 6.573871 2.343126 2.354190 4.888708 4.563440 20 C 7.452942 4.123806 2.364165 4.155916 4.696483 21 C 6.043749 3.892287 6.169669 4.229946 1.347004 22 C 1.723862 6.040476 10.205768 5.188451 5.935375 23 C 7.539157 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662372 11.190290 5.228220 6.633943 25 C 7.157466 5.454973 6.714674 4.048598 2.101175 26 C 4.722968 8.749604 12.494565 6.593583 7.747919 27 C 4.999982 8.099069 11.140532 4.953523 6.725503 28 C 6.100823 10.027775 13.603024 7.517125 8.763947 29 C 6.319826 9.463593 12.365185 6.122393 7.870856 30 C 6.794695 10.356162 13.551336 7.320721 8.825401 31 C 8.222057 11.748612 14.814038 8.546307 10.060206 32 H 2.777786 2.337278 6.101140 3.316701 4.136290 33 H 3.336009 3.898455 7.469111 2.614864 2.077558 34 H 3.494705 2.318613 6.360007 3.368834 2.063777 35 H 4.400016 4.956692 6.961353 2.559480 5.236199 36 H 4.789092 3.899937 5.474893 3.134126 5.219728 37 H 3.803904 4.596150 7.095944 3.870896 5.975643 38 H 5.272658 4.631070 6.425939 0.978405 2.456911 39 H 6.527121 4.507291 4.507515 2.344054 3.878995 40 H 6.968595 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486750 42 H 5.952723 3.521144 6.183833 4.903523 2.135492 43 H 2.455604 6.854779 11.166505 6.236175 6.769879 44 H 8.089371 6.458296 7.225105 4.645607 3.142809 45 H 4.451789 8.718645 12.727379 7.086319 7.984252 46 H 4.934572 7.489698 10.225531 4.036683 6.091081 47 H 6.796939 10.879876 14.592148 8.551933 9.659129 48 H 7.142921 9.943553 12.487800 6.277636 8.182284 6 7 8 9 10 6 N 0.000000 7 N 5.101589 0.000000 8 N 6.975445 2.262421 0.000000 9 N 7.636524 10.690623 12.668402 0.000000 10 C 3.249969 3.008316 4.536205 10.423934 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594560 2.448726 3.626187 10.460633 1.555469 13 C 4.699040 3.474864 4.471759 11.876180 1.542524 14 C 3.052681 5.432922 7.086170 10.151990 2.572131 15 C 1.300049 4.923063 6.534029 8.898670 2.579089 16 C 5.544812 4.371206 4.768283 12.973613 2.584747 17 C 5.536543 3.756877 4.790410 12.280981 2.561133 18 C 1.385137 6.021918 7.786583 6.883030 4.476232 19 C 6.879923 5.300676 5.332351 14.276871 3.879293 20 C 6.874075 4.791871 5.348464 13.640219 3.859004 21 C 6.071178 2.209495 1.328106 12.277274 3.633286 22 C 2.321392 6.534292 8.006505 7.792607 4.860409 23 C 7.429815 5.449913 5.580041 14.556134 4.346131 24 C 2.464491 6.721492 8.615404 5.408929 5.583473 25 C 6.411545 1.326975 1.359074 11.712108 4.165253 26 C 3.758756 7.884405 9.661914 4.843262 6.870312 27 C 2.843884 6.539091 8.615595 4.844084 5.650707 28 C 4.896320 8.738707 10.580730 3.518778 7.971356 29 C 4.232140 7.541675 9.630692 3.518998 6.943180 30 C 5.092922 8.591413 10.572656 2.595945 8.010152 31 C 6.490362 9.719345 11.703553 1.164503 9.329050 32 H 3.335627 5.005870 6.149025 10.970522 2.149293 33 H 2.967569 2.749341 4.169464 9.486390 2.168151 34 H 4.086271 3.319493 3.931708 11.153669 2.198923 35 H 2.834958 5.341286 7.232174 9.379132 2.853575 36 H 4.090519 5.570203 7.055079 11.122085 2.787669 37 H 3.281388 6.433148 8.042163 10.193030 3.518991 38 H 3.805472 1.944136 4.082203 9.749159 1.947734 39 H 5.319035 3.592952 5.007484 11.589558 2.725975 40 H 7.606586 6.136823 5.891895 15.110989 4.740135 41 H 7.619215 5.362698 5.928904 14.056268 4.728916 42 H 6.426534 3.239004 2.155278 12.890782 4.038761 43 H 3.364660 7.402603 8.758824 7.761413 5.882717 44 H 7.113897 2.106051 2.154545 11.862001 5.001776 45 H 4.121817 8.286673 9.904513 5.642994 7.158837 46 H 2.464533 5.819799 7.981678 5.660366 4.877941 47 H 5.861692 9.676678 11.438371 3.502195 8.946547 48 H 4.859280 7.686168 9.837549 3.502664 7.270008 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539896 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830850 4.512542 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487540 5.952374 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853455 5.853150 20 C 4.771170 4.823678 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675655 6.175910 5.475166 22 C 3.934203 4.642534 6.244014 4.770262 2.452308 23 C 5.093936 5.107460 2.803661 5.200854 6.559919 24 C 4.962743 5.602466 7.088415 5.365041 3.598182 25 C 5.687594 3.498804 4.298706 6.632433 6.185608 26 C 6.197984 6.732903 8.383729 6.649496 4.749573 27 C 5.245229 5.863112 7.108046 5.410380 4.138064 28 C 7.392169 7.861569 9.489702 7.728935 5.999436 29 C 6.610495 7.127986 8.378960 6.687828 5.526464 30 C 7.576838 8.041547 9.495011 7.752575 6.331706 31 C 8.953781 9.363780 10.795771 9.062211 7.744767 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169259 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163097 35 H 2.176667 4.218145 3.561040 1.090707 2.764556 36 H 2.180660 4.265728 2.717938 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791263 3.890161 2.135203 3.684455 4.987735 40 H 5.161796 5.108011 3.433496 5.623175 6.488256 41 H 5.656517 5.730080 3.432543 5.424213 7.066414 42 H 5.137817 2.884391 3.975484 6.451801 5.662991 43 H 4.967882 5.528197 7.248652 5.805891 3.511741 44 H 6.536370 4.482800 5.100660 7.351549 7.021486 45 H 6.385637 6.902440 8.649080 6.958718 4.881145 46 H 4.594127 5.277092 6.269398 4.646658 3.731805 47 H 8.330817 8.757031 10.470382 8.705192 6.895198 48 H 7.071109 7.562038 8.627959 7.012776 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871087 0.000000 19 C 1.387749 2.791077 8.042652 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832509 4.349185 6.861701 4.598946 5.043242 22 C 6.704449 7.352526 1.374925 8.056758 8.617651 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956122 7.852018 1.474281 9.310961 9.222942 25 C 4.978431 4.408492 7.282080 5.663212 5.153948 26 C 9.169249 9.210936 2.517340 10.538405 10.578972 27 C 8.162271 7.638984 2.491444 9.468325 9.013339 28 C 10.367459 10.208168 3.789822 11.729689 11.589791 29 C 9.484807 8.809046 3.773598 10.774430 10.173947 30 C 10.516856 10.035578 4.287108 11.844816 11.413531 31 C 11.864210 11.255070 5.718535 13.178143 12.623899 32 H 2.750863 3.875858 4.322178 3.984721 4.844647 33 H 4.150753 4.513164 3.658934 5.485816 5.770664 34 H 2.899294 4.129585 4.835638 4.175034 5.123456 35 H 4.565531 3.870041 4.130934 5.586557 5.018390 36 H 3.363660 3.039887 5.372650 4.149517 3.879231 37 H 4.544633 4.663528 4.312681 5.509718 5.607947 38 H 4.046032 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874016 8.687990 1.082999 3.416599 41 H 3.846357 2.168142 8.978545 3.405853 1.083820 42 H 3.757877 4.831645 7.139077 4.450081 5.403118 43 H 7.626414 8.394227 2.219636 8.967045 9.645616 44 H 5.868720 4.968080 7.983560 6.453809 5.624159 45 H 9.290351 9.599858 2.749769 10.661664 10.942001 46 H 7.406495 6.686065 2.681212 8.667620 8.048322 47 H 11.295300 11.235185 4.663543 12.666255 12.615655 48 H 9.824350 8.891511 4.640254 11.059946 10.223864 21 22 23 24 25 21 C 0.000000 22 C 6.943526 0.000000 23 C 5.130007 8.900168 0.000000 24 C 7.838910 2.544336 9.852678 0.000000 25 C 2.099242 7.726557 5.714733 7.954820 0.000000 26 C 8.875666 3.033753 11.155501 1.407340 9.062523 27 C 8.003070 3.787534 9.818639 1.406729 7.763448 28 C 9.906651 4.420198 12.263399 2.432170 9.877368 29 C 9.130073 4.971519 11.055680 2.432768 8.695382 30 C 10.028764 5.233344 12.225636 2.812984 9.715997 31 C 11.250179 6.641052 13.498710 4.244427 10.785181 32 H 4.989972 4.226872 4.861453 5.705592 6.084175 33 H 3.204355 3.880154 6.150062 4.679481 3.884461 34 H 2.654965 4.679903 5.113835 6.092489 4.152840 35 H 6.455833 4.891574 5.748003 4.941103 6.582911 36 H 6.208080 5.794534 4.341100 6.430689 6.653212 37 H 7.054675 4.629023 5.957086 5.383668 7.647135 38 H 3.702102 5.725648 5.152248 5.656569 3.169411 39 H 4.719951 7.344054 3.376299 7.485030 4.333618 40 H 5.113702 8.551062 2.165314 10.020544 6.413254 41 H 5.820938 9.491624 2.147142 9.899238 5.615622 42 H 1.080711 7.015111 5.214207 8.232829 3.158100 43 H 7.691224 1.079839 9.873395 2.951836 8.542287 44 H 3.144123 8.542135 6.317041 8.513847 1.081197 45 H 9.027655 2.735456 11.396733 2.167940 9.441597 46 H 7.410886 4.055405 8.919619 2.150498 7.067345 47 H 10.752619 5.077621 13.250703 3.414145 10.782859 48 H 9.454916 5.912854 11.209527 3.415018 8.794078 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431442 32 H 6.831101 6.161244 8.101670 7.543504 8.420671 33 H 5.753288 4.998509 6.856763 6.234795 7.071548 34 H 7.117679 6.554836 8.336578 7.860121 8.672300 35 H 6.286234 4.731051 7.231258 5.922671 7.081964 36 H 7.731440 6.402890 8.796279 7.649319 8.767341 37 H 6.553810 5.576854 7.656979 6.835754 7.786746 38 H 6.978450 5.314503 7.832551 6.387597 7.581288 39 H 8.873469 7.092925 9.763113 8.170508 9.456587 40 H 11.189021 10.286715 12.429256 11.620364 12.634572 41 H 11.280861 9.559669 12.219542 10.643294 11.935890 42 H 9.202227 8.557351 10.313801 9.740908 10.566285 43 H 2.922950 4.331335 4.262293 5.333471 5.311595 44 H 9.618373 8.172803 10.319866 8.981436 10.032716 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389790 3.253812 0.000000 34 H 10.033419 2.624756 1.777929 0.000000 35 H 8.326915 3.063757 4.293056 4.776095 0.000000 36 H 10.051048 2.499779 4.737126 4.549189 1.775339 37 H 9.100665 2.477726 4.869402 4.902243 1.773615 38 H 8.747899 4.050805 2.623052 3.475685 3.514876 39 H 10.607215 4.338212 4.556551 4.591280 3.577594 40 H 13.994738 4.506943 6.160115 4.655398 6.452261 41 H 13.083881 5.824744 6.625286 6.122375 5.582341 42 H 11.834140 4.954500 3.585456 2.555200 6.888085 43 H 6.648786 5.159573 4.729071 5.470677 5.943698 44 H 11.003383 7.017011 4.781301 5.205437 7.182647 45 H 4.589074 6.864609 5.938123 7.127202 6.754556 46 H 4.603498 5.596328 4.534361 6.063007 3.865522 47 H 2.682211 8.978479 7.732968 9.167271 8.253044 48 H 2.681945 8.070588 6.734683 8.387531 6.132269 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018173 4.842824 0.000000 39 H 3.205532 4.743866 2.432165 0.000000 40 H 4.946117 6.148566 6.084000 4.957014 0.000000 41 H 4.553337 6.318746 4.792740 2.499019 4.304710 42 H 6.468376 7.230198 4.530798 5.379991 4.749025 43 H 6.824758 5.582123 6.726601 8.406999 9.393425 44 H 7.344410 8.397263 3.696004 4.728862 7.239125 45 H 8.043958 6.773306 7.495851 9.373907 11.223375 46 H 5.569441 4.955002 4.423318 6.083632 9.538664 47 H 9.783375 8.575167 8.855436 10.816975 13.327643 48 H 7.891965 7.241852 6.479724 8.146970 11.964004 41 42 43 44 45 41 H 0.000000 42 H 6.270251 0.000000 43 H 10.538442 7.691447 0.000000 44 H 5.900741 4.174122 9.359326 0.000000 45 H 11.715193 9.232209 2.257331 10.079512 0.000000 46 H 8.547438 8.027629 4.805934 7.453442 4.302943 47 H 13.267460 11.112642 4.708279 11.231215 2.452842 48 H 10.589552 10.154182 6.355299 8.962398 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690293 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1923911176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1466 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1651 1449. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003358 -0.000002441 2 9 0.000000435 -0.000002883 -0.000000834 3 9 -0.000000109 0.000000830 -0.000000218 4 8 -0.000000249 0.000001539 0.000000661 5 7 -0.000000236 -0.000001466 0.000003482 6 7 0.000000003 -0.000000177 -0.000001393 7 7 -0.000000325 0.000000385 0.000003857 8 7 -0.000000239 -0.000001759 0.000005745 9 7 -0.000000429 0.000003489 0.000000007 10 6 -0.000000019 -0.000000124 0.000000062 11 6 0.000000358 -0.000000497 -0.000001743 12 6 0.000000135 -0.000001761 0.000001432 13 6 -0.000000057 0.000000189 0.000000018 14 6 0.000000210 0.000001143 -0.000003129 15 6 0.000000386 -0.000001070 -0.000001925 16 6 0.000000255 -0.000001222 -0.000000426 17 6 -0.000000236 0.000001837 0.000000411 18 6 0.000000378 -0.000000994 -0.000001823 19 6 0.000000211 -0.000001067 -0.000000472 20 6 -0.000000273 0.000002100 0.000000270 21 6 -0.000000414 -0.000001964 0.000004220 22 6 0.000000615 -0.000002823 -0.000002051 23 6 -0.000000088 0.000000621 -0.000000139 24 6 0.000000180 -0.000000081 -0.000001326 25 6 -0.000000899 0.000000185 0.000005881 26 6 0.000000252 -0.000000950 -0.000001515 27 6 -0.000000126 0.000001703 -0.000000714 28 6 0.000000135 -0.000000040 -0.000001153 29 6 -0.000000318 0.000002632 -0.000000409 30 6 -0.000000144 0.000001775 -0.000000641 31 6 -0.000000317 0.000002723 -0.000000261 32 1 0.000000470 -0.000001613 -0.000002349 33 1 0.000000038 -0.000001621 0.000001562 34 1 0.000000233 -0.000002872 0.000001010 35 1 0.000000012 0.000002240 -0.000002720 36 1 0.000000170 0.000001523 -0.000003222 37 1 0.000000406 0.000000736 -0.000004519 38 1 -0.000000432 0.000001654 0.000001950 39 1 -0.000000454 0.000002962 0.000000699 40 1 0.000000359 -0.000002196 -0.000000860 41 1 -0.000000493 0.000003381 0.000000582 42 1 0.000000062 -0.000003650 0.000003818 43 1 0.000000782 -0.000003834 -0.000002266 44 1 -0.000000845 0.000001017 0.000006715 45 1 0.000000506 -0.000002342 -0.000001926 46 1 -0.000000222 0.000002378 -0.000000591 47 1 0.000000244 -0.000000710 -0.000001330 48 1 -0.000000499 0.000004032 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006715 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 0.000000273 RMS 0.000000039 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 21 54 DE= 1.36D-12 DEPred=-1.27D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00235 0.00282 0.00318 0.00528 Eigenvalues --- 0.00704 0.00963 0.01412 0.01424 0.01474 Eigenvalues --- 0.01739 0.01749 0.01907 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02105 0.02121 0.02131 Eigenvalues --- 0.02132 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02268 0.02403 Eigenvalues --- 0.02445 0.02597 0.02920 0.03755 0.04460 Eigenvalues --- 0.04802 0.04917 0.05312 0.05504 0.05614 Eigenvalues --- 0.05620 0.05824 0.05880 0.06483 0.07151 Eigenvalues --- 0.07926 0.08346 0.08384 0.09407 0.12614 Eigenvalues --- 0.14258 0.14931 0.15695 0.15983 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16028 Eigenvalues --- 0.16037 0.16072 0.16143 0.16431 0.17133 Eigenvalues --- 0.17825 0.18862 0.19497 0.20081 0.21989 Eigenvalues --- 0.22441 0.22761 0.23017 0.23966 0.24016 Eigenvalues --- 0.24282 0.24349 0.24861 0.24953 0.24996 Eigenvalues --- 0.25098 0.25578 0.25775 0.26157 0.26356 Eigenvalues --- 0.27496 0.28164 0.28696 0.28905 0.30599 Eigenvalues --- 0.31289 0.31831 0.33193 0.34316 0.34434 Eigenvalues --- 0.34542 0.34661 0.34713 0.34852 0.35118 Eigenvalues --- 0.35363 0.35435 0.35458 0.35537 0.35625 Eigenvalues --- 0.35664 0.35686 0.35740 0.35942 0.36149 Eigenvalues --- 0.36269 0.40723 0.41111 0.41437 0.41611 Eigenvalues --- 0.42102 0.42624 0.43884 0.44399 0.45210 Eigenvalues --- 0.45643 0.46205 0.46295 0.46947 0.47110 Eigenvalues --- 0.47175 0.48135 0.48874 0.49495 0.50974 Eigenvalues --- 0.51298 0.53240 0.53689 0.54987 0.59405 Eigenvalues --- 0.62480 0.63424 1.25567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-9.73787186D-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= 4.07723321D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 -0.00000 0.00000 0.00000 0.00000 2.57288 R4 2.54978 0.00000 0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 -0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 0.00000 0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R10 2.45674 -0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 0.00000 0.00000 0.00000 0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 -0.00000 0.00000 -0.00000 -0.00000 2.56828 R15 2.20059 0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 -0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R24 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 -0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59823 0.00000 0.00000 0.00000 0.00000 2.59823 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 0.00000 0.00000 0.00000 0.00000 2.62414 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65949 -0.00000 0.00000 -0.00000 -0.00000 2.65949 R41 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R45 2.62403 -0.00000 0.00000 -0.00000 -0.00000 2.62403 R46 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R47 2.65836 0.00000 0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70503 -0.00000 0.00000 0.00000 0.00000 2.70503 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A3 2.10130 0.00000 0.00000 -0.00000 -0.00000 2.10130 A4 1.90667 -0.00000 0.00000 -0.00000 -0.00000 1.90667 A5 2.27507 0.00000 0.00000 0.00000 0.00000 2.27507 A6 1.96256 0.00000 0.00000 0.00000 0.00000 1.96256 A7 1.79290 -0.00000 0.00000 -0.00000 -0.00000 1.79290 A8 1.79309 0.00000 0.00000 0.00000 0.00000 1.79309 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A14 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A15 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A16 1.97978 0.00000 0.00000 -0.00000 -0.00000 1.97978 A17 1.85173 -0.00000 0.00000 -0.00000 -0.00000 1.85173 A18 1.91839 -0.00000 0.00000 0.00000 0.00000 1.91839 A19 1.89475 0.00000 0.00000 0.00000 0.00000 1.89475 A20 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88913 -0.00000 0.00000 -0.00000 -0.00000 1.88913 A23 1.87308 -0.00000 0.00000 -0.00000 -0.00000 1.87308 A24 1.89731 0.00000 0.00000 0.00000 0.00000 1.89731 A25 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A26 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A27 2.14555 -0.00000 0.00000 -0.00000 -0.00000 2.14555 A28 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A29 2.02766 0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A33 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A34 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10638 -0.00000 0.00000 0.00000 0.00000 2.10638 A38 2.19750 -0.00000 0.00000 -0.00000 -0.00000 2.19750 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04059 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2.10396 A59 2.25217 0.00000 0.00000 0.00000 0.00000 2.25217 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 A61 2.08417 0.00000 0.00000 -0.00000 -0.00000 2.08417 A62 2.13035 -0.00000 0.00000 -0.00000 -0.00000 2.13035 A63 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A64 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A65 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 A66 2.00293 0.00000 0.00000 0.00000 0.00000 2.00293 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15709 0.00000 0.00000 0.00000 0.00000 2.15709 A69 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A71 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 A72 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A73 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A74 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A75 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A76 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A79 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A81 2.08921 -0.00000 0.00000 -0.00000 -0.00000 2.08921 A82 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A83 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D2 3.11224 -0.00000 0.00000 0.00000 0.00000 3.11224 D3 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D4 3.13687 0.00000 0.00000 0.00000 0.00000 3.13687 D5 -2.79948 0.00000 0.00000 -0.00000 -0.00000 -2.79948 D6 -0.72194 -0.00000 0.00000 -0.00000 -0.00000 -0.72194 D7 1.40230 -0.00000 0.00000 -0.00000 -0.00000 1.40230 D8 3.12286 -0.00000 0.00000 -0.00000 -0.00000 3.12286 D9 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D10 -0.98741 -0.00000 0.00000 -0.00000 -0.00000 -0.98741 D11 1.10383 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0.00000 0.00000 0.00000 3.13814 D30 -0.92797 -0.00000 0.00000 -0.00000 -0.00000 -0.92797 D31 1.24868 -0.00000 0.00000 -0.00000 -0.00000 1.24867 D32 -2.98754 -0.00000 0.00000 -0.00000 -0.00000 -2.98754 D33 -2.99563 -0.00000 0.00000 -0.00000 -0.00000 -2.99564 D34 -0.81899 -0.00000 0.00000 -0.00000 -0.00000 -0.81899 D35 1.22798 -0.00000 0.00000 -0.00000 -0.00000 1.22798 D36 1.16632 -0.00000 0.00000 -0.00000 -0.00000 1.16631 D37 -2.94022 -0.00000 0.00000 -0.00000 -0.00000 -2.94023 D38 -0.89326 0.00000 0.00000 -0.00000 -0.00000 -0.89326 D39 1.14723 0.00000 0.00000 0.00000 0.00000 1.14723 D40 -0.93922 0.00000 0.00000 0.00000 0.00000 -0.93922 D41 -3.03941 -0.00000 0.00000 0.00000 0.00000 -3.03941 D42 -3.08904 0.00000 0.00000 0.00000 0.00000 -3.08904 D43 1.10770 0.00000 0.00000 0.00000 0.00000 1.10770 D44 -0.99249 -0.00000 0.00000 0.00000 0.00000 -0.99249 D45 -0.97842 0.00000 0.00000 0.00000 0.00000 -0.97842 D46 -3.06487 0.00000 0.00000 0.00000 0.00000 -3.06487 D47 1.11812 -0.00000 0.00000 0.00000 0.00000 1.11812 D48 -3.10279 -0.00000 0.00000 -0.00000 -0.00000 -3.10279 D49 0.04313 -0.00000 0.00000 -0.00000 -0.00000 0.04313 D50 1.12319 -0.00000 0.00000 -0.00000 -0.00000 1.12318 D51 -2.01409 -0.00000 0.00000 -0.00000 -0.00000 -2.01409 D52 -0.99276 0.00000 0.00000 -0.00000 -0.00000 -0.99277 D53 2.15315 0.00000 0.00000 -0.00000 -0.00000 2.15315 D54 1.12848 0.00000 0.00000 -0.00000 -0.00000 1.12848 D55 -0.97684 0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06312 0.00000 0.00000 -0.00000 -0.00000 -3.06312 D57 -1.08214 0.00000 0.00000 -0.00000 -0.00000 -1.08214 D58 3.09572 0.00000 0.00000 -0.00000 -0.00000 3.09572 D59 1.00944 0.00000 0.00000 -0.00000 -0.00000 1.00944 D60 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D61 1.05668 -0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96096 -0.00000 0.00000 -0.00001 -0.00001 1.96095 D64 -1.22152 -0.00000 0.00000 -0.00001 -0.00001 -1.22153 D65 -2.13096 -0.00000 0.00000 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-0.00000 -0.00000 3.13294 D84 -0.00729 0.00000 0.00000 -0.00000 -0.00000 -0.00729 D85 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D86 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D87 3.14001 0.00000 0.00000 0.00000 0.00000 3.14002 D88 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D89 -3.09379 0.00000 0.00000 -0.00002 -0.00002 -3.09381 D90 0.04832 -0.00000 0.00000 -0.00002 -0.00002 0.04830 D91 0.04906 -0.00000 0.00000 -0.00002 -0.00002 0.04904 D92 -3.09201 -0.00000 0.00000 -0.00002 -0.00002 -3.09204 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13930 -0.00000 0.00000 -0.00000 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0.00000 3.13973 D120 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D121 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D124 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 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 0.000019 0.000004 NO Predicted change in Energy=-1.818048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779419 2.571812 2 9 0 -3.577810 -1.140220 1.742687 3 9 0 -7.049383 -1.128029 -1.421159 4 8 0 -0.882506 0.274787 -1.279505 5 7 0 -2.122611 2.064597 0.712747 6 7 0 1.551619 -1.020550 0.240176 7 7 0 -1.799622 2.771103 -0.407012 8 7 0 -3.447891 3.818545 0.735189 9 7 0 8.668376 0.996647 -1.656979 10 6 0 -1.573774 -0.217344 -0.145958 11 6 0 -0.893145 -1.575364 0.259523 12 6 0 -1.443541 0.809639 1.015003 13 6 0 -3.058533 -0.466840 -0.481552 14 6 0 -0.817715 -2.546377 -0.933257 15 6 0 0.479937 -1.401375 0.869937 16 6 0 -3.987575 -0.911362 0.464634 17 6 0 -3.547671 -0.258856 -1.777342 18 6 0 2.666127 -0.992160 1.062167 19 6 0 -5.327016 -1.141155 0.183676 20 6 0 -4.884563 -0.475327 -2.111673 21 6 0 -3.105509 2.705679 1.374068 22 6 0 2.426392 -1.373033 2.361352 23 6 0 -5.751929 -0.913075 -1.119523 24 6 0 3.961229 -0.571639 0.497032 25 6 0 -2.625646 3.807891 -0.346884 26 6 0 5.140509 -0.575914 1.265073 27 6 0 4.033312 -0.152299 -0.843805 28 6 0 6.350554 -0.174233 0.717582 29 6 0 5.238613 0.251353 -1.402793 30 6 0 6.408781 0.243721 -0.624376 31 6 0 7.654748 0.658768 -1.193876 32 1 0 -1.532595 -2.017239 1.027985 33 1 0 -0.385146 1.023939 1.175881 34 1 0 -1.874906 0.421357 1.936503 35 1 0 -0.168850 -2.144740 -1.712553 36 1 0 -1.810790 -2.717753 -1.355454 37 1 0 -0.414495 -3.508042 -0.604954 38 1 0 -1.073017 1.232103 -1.346796 39 1 0 -2.850948 0.074886 -2.536432 40 1 0 -6.007256 -1.483940 0.953519 41 1 0 -5.250427 -0.310811 -3.118521 42 1 0 -3.527367 2.336488 2.298011 43 1 0 3.115916 -1.435714 3.190015 44 1 0 -2.627068 4.576922 -1.106869 45 1 0 5.119623 -0.898182 2.300212 46 1 0 3.128934 -0.146666 -1.439802 47 1 0 7.251668 -0.183085 1.320695 48 1 0 5.280179 0.573133 -2.437626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466622 0.000000 3 F 8.799042 4.697008 0.000000 4 O 4.665262 4.289586 6.326004 0.000000 5 N 5.154353 3.667320 6.246558 2.951330 0.000000 6 N 2.575295 5.346298 8.760640 3.148379 4.820936 7 N 6.012885 4.804332 6.617530 2.798917 1.362840 8 N 7.242492 5.061747 6.487616 4.816473 2.198455 9 N 9.384148 12.887707 15.862465 9.585557 11.099618 10 C 3.910672 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097830 6.397192 2.406612 3.868632 12 C 3.741901 2.981036 6.412090 2.421899 1.458567 13 C 5.065632 2.381245 4.152940 2.433482 2.951351 14 C 3.921325 4.093418 6.409636 2.843071 5.066869 15 C 1.766412 4.158750 7.874928 3.047272 4.337157 16 C 5.270188 1.361507 3.602475 3.753722 3.520793 17 C 6.310397 3.628817 3.625509 2.763281 3.691852 18 C 2.552531 6.282657 10.028783 4.436370 5.691913 19 C 6.573872 2.343126 2.354190 4.888708 4.563439 20 C 7.452942 4.123806 2.364165 4.155916 4.696481 21 C 6.043740 3.892285 6.169663 4.229944 1.347004 22 C 1.723862 6.040480 10.205769 5.188445 5.935372 23 C 7.539158 3.601477 1.349286 5.014768 5.039414 24 C 3.997904 7.662379 11.190290 5.228220 6.633957 25 C 7.157455 5.454973 6.714672 4.048598 2.101175 26 C 4.722967 8.749608 12.494564 6.593578 7.747921 27 C 4.999982 8.099080 11.140534 4.953534 6.725539 28 C 6.100823 10.027781 13.603023 7.517122 8.763955 29 C 6.319826 9.463605 12.365187 6.122405 7.870895 30 C 6.794695 10.356171 13.551337 7.320726 8.825426 31 C 8.222057 11.748622 14.814039 8.546314 10.060235 32 H 2.777786 2.337277 6.101143 3.316702 4.136289 33 H 3.335996 3.898456 7.469111 2.614864 2.077558 34 H 3.494697 2.318614 6.360008 3.368834 2.063777 35 H 4.400021 4.956687 6.961346 2.559482 5.236200 36 H 4.789096 3.899929 5.474887 3.134131 5.219728 37 H 3.803912 4.596146 7.095941 3.870898 5.975643 38 H 5.272648 4.631070 6.425939 0.978405 2.456911 39 H 6.527118 4.507291 4.507515 2.344054 3.878994 40 H 6.968598 2.577429 2.617593 5.860255 5.266931 41 H 8.409204 5.207390 2.604827 4.775316 5.486749 42 H 5.952716 3.521140 6.183825 4.903521 2.135492 43 H 2.455604 6.854782 11.166507 6.236168 6.769875 44 H 8.089359 6.458296 7.225103 4.645607 3.142809 45 H 4.451788 8.718644 12.727377 7.086309 7.984238 46 H 4.934572 7.489713 10.225534 4.036702 6.091131 47 H 6.796939 10.879880 14.592146 8.551928 9.659130 48 H 7.142921 9.943568 12.487803 6.277653 8.182335 6 7 8 9 10 6 N 0.000000 7 N 5.101597 0.000000 8 N 6.975456 2.262421 0.000000 9 N 7.636525 10.690654 12.668445 0.000000 10 C 3.249972 3.008317 4.536203 10.423943 0.000000 11 C 2.507002 4.489737 5.987256 10.085182 1.572224 12 C 3.594570 2.448727 3.626187 10.460656 1.555469 13 C 4.699041 3.474865 4.471754 11.876187 1.542524 14 C 3.052677 5.432924 7.086167 10.151981 2.572131 15 C 1.300049 4.923063 6.534030 8.898671 2.579089 16 C 5.544815 4.371207 4.768279 12.973620 2.584747 17 C 5.536543 3.756877 4.790403 12.280984 2.561133 18 C 1.385137 6.021922 7.786592 6.883030 4.476234 19 C 6.879924 5.300678 5.332345 14.276877 3.879293 20 C 6.874074 4.791871 5.348456 13.640220 3.859004 21 C 6.071189 2.209496 1.328106 12.277313 3.633284 22 C 2.321392 6.534287 8.006504 7.792607 4.860407 23 C 7.429815 5.449915 5.580034 14.556136 4.346131 24 C 2.464491 6.721504 8.615422 5.408929 5.583477 25 C 6.411554 1.326975 1.359074 11.712147 4.165253 26 C 3.758756 7.884403 9.661918 4.843262 6.870311 27 C 2.843884 6.539127 8.615638 4.844084 5.650720 28 C 4.896320 8.738712 10.580743 3.518778 7.971357 29 C 4.232140 7.541715 9.630741 3.518998 6.943193 30 C 5.092923 8.591437 10.572690 2.595945 8.010160 31 C 6.490362 9.719374 11.703593 1.164503 9.329058 32 H 3.335627 5.005870 6.149022 10.970522 2.149293 33 H 2.967581 2.749340 4.169465 9.486417 2.168151 34 H 4.086281 3.319493 3.931708 11.153692 2.198923 35 H 2.834955 5.341289 7.232173 9.379124 2.853574 36 H 4.090516 5.570206 7.055075 11.122077 2.787669 37 H 3.281381 6.433150 8.042161 10.193013 3.518991 38 H 3.805475 1.944137 4.082202 9.749174 1.947734 39 H 5.319034 3.592952 5.007478 11.589560 2.725975 40 H 7.606588 6.136825 5.891890 15.110996 4.740135 41 H 7.619213 5.362698 5.928895 14.056267 4.728916 42 H 6.426546 3.239004 2.155278 12.890821 4.038758 43 H 3.364660 7.402595 8.758823 7.761413 5.882715 44 H 7.113905 2.106051 2.154544 11.862042 5.001776 45 H 4.121817 8.286656 9.904500 5.642994 7.158830 46 H 2.464533 5.819853 7.981736 5.660366 4.877960 47 H 5.861692 9.676675 11.438375 3.502195 8.946546 48 H 4.859280 7.686224 9.837614 3.502664 7.270025 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543015 2.545049 0.000000 14 C 1.539896 3.930676 3.090271 0.000000 15 C 1.512690 2.934176 3.901365 2.499288 0.000000 16 C 3.171508 3.120394 1.398566 3.830846 4.512543 17 C 3.595625 3.655986 1.400565 3.660312 4.953287 18 C 3.694967 4.487547 5.952374 4.305167 2.232451 19 C 4.455727 4.424713 2.458301 4.853450 5.853151 20 C 4.771171 4.823678 2.447805 4.713508 6.206885 21 C 4.946119 2.546769 3.675651 6.175908 5.475167 22 C 3.934203 4.642532 6.244013 4.770264 2.452308 23 C 5.093936 5.107460 2.803661 5.200850 6.559920 24 C 4.962743 5.602478 7.088418 5.365037 3.598182 25 C 5.687594 3.498804 4.298704 6.632433 6.185608 26 C 6.197984 6.732905 8.383727 6.649497 4.749573 27 C 5.245228 5.863140 7.108054 5.410367 4.138064 28 C 7.392169 7.861576 9.489703 7.728934 5.999436 29 C 6.610495 7.128015 8.378968 6.687815 5.526464 30 C 7.576838 8.041567 9.495016 7.752568 6.331706 31 C 8.953781 9.363801 10.795777 9.062203 7.744768 32 H 1.093016 2.828310 2.647815 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169261 2.593090 34 H 2.786217 1.089036 2.834935 4.261527 3.163099 35 H 2.176667 4.218146 3.561036 1.090707 2.764556 36 H 2.180660 4.265727 2.717936 1.092620 3.454366 37 H 2.170639 4.724993 4.031758 1.093238 2.722748 38 H 3.239520 2.427728 2.752695 3.809607 3.776344 39 H 3.791264 3.890160 2.135203 3.684457 4.987734 40 H 5.161795 5.108011 3.433496 5.623169 6.488257 41 H 5.656517 5.730079 3.432543 5.424211 7.066413 42 H 5.137815 2.884391 3.975478 6.451796 5.662994 43 H 4.967882 5.528194 7.248651 5.805893 3.511741 44 H 6.536370 4.482800 5.100659 7.351550 7.021486 45 H 6.385637 6.902430 8.649075 6.958725 4.881145 46 H 4.594127 5.277131 6.269410 4.646638 3.731805 47 H 8.330817 8.757032 10.470380 8.705194 6.895198 48 H 7.071108 7.562075 8.627971 7.012758 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680967 6.871086 0.000000 19 C 1.387749 2.791077 8.042654 0.000000 20 C 2.762621 1.394962 8.206905 2.430580 0.000000 21 C 3.832505 4.349179 6.861711 4.598941 5.043235 22 C 6.704450 7.352524 1.374925 8.056761 8.617650 23 C 2.371182 2.391544 8.696534 1.389568 1.388636 24 C 7.956126 7.852017 1.474281 9.310963 9.222941 25 C 4.978430 4.408489 7.282087 5.663211 5.153944 26 C 9.169250 9.210932 2.517339 10.538406 10.578969 27 C 8.162280 7.638988 2.491444 9.468331 9.013341 28 C 10.367461 10.208166 3.789822 11.729691 11.589788 29 C 9.484816 8.809050 3.773598 10.774436 10.173950 30 C 10.516862 10.035579 4.287108 11.844821 11.413531 31 C 11.864217 11.255072 5.718535 13.178148 12.623899 32 H 2.750864 3.875861 4.322178 3.984723 4.844650 33 H 4.150753 4.513163 3.658942 5.485817 5.770663 34 H 2.899295 4.129585 4.835646 4.175035 5.123456 35 H 4.565526 3.870037 4.130933 5.586550 5.018384 36 H 3.363653 3.039888 5.372648 4.149510 3.879229 37 H 4.544630 4.663528 4.312677 5.509715 5.607947 38 H 4.046032 2.921000 4.973093 5.105997 4.245967 39 H 3.357232 1.083063 6.672827 3.874101 2.149126 40 H 2.155451 3.874016 8.687993 1.082999 3.416599 41 H 3.846356 2.168142 8.978542 3.405853 1.083820 42 H 3.757870 4.831637 7.139088 4.450073 5.403110 43 H 7.626416 8.394225 2.219636 8.967048 9.645615 44 H 5.868719 4.968077 7.983565 6.453808 5.624156 45 H 9.290348 9.599852 2.749769 10.661662 10.941996 46 H 7.406506 6.686073 2.681213 8.667629 8.048326 47 H 11.295300 11.235181 4.663543 12.666255 12.615651 48 H 9.824362 8.891518 4.640254 11.059954 10.223868 21 22 23 24 25 21 C 0.000000 22 C 6.943526 0.000000 23 C 5.130001 8.900169 0.000000 24 C 7.838928 2.544336 9.852678 0.000000 25 C 2.099242 7.726553 5.714730 7.954835 0.000000 26 C 8.875672 3.033752 11.155500 1.407340 9.062523 27 C 8.003110 3.787534 9.818643 1.406729 7.763489 28 C 9.906665 4.420197 12.263399 2.432170 9.877377 29 C 9.130118 4.971519 11.055684 2.432768 8.695429 30 C 10.028796 5.233344 12.225638 2.812985 9.716027 31 C 11.250214 6.641052 13.498712 4.244427 10.785216 32 H 4.989968 4.226873 4.861456 5.705591 6.084174 33 H 3.204357 3.880151 6.150062 4.679496 3.884461 34 H 2.654966 4.679904 5.113836 6.092502 4.152840 35 H 6.455832 4.891577 5.747996 4.941100 6.582911 36 H 6.208075 5.794535 4.341095 6.430685 6.653212 37 H 7.054673 4.629025 5.957083 5.383660 7.647135 38 H 3.702101 5.725641 5.152248 5.656573 3.169411 39 H 4.719946 7.344051 3.376299 7.485028 4.333614 40 H 5.113697 8.551066 2.165314 10.020547 6.413253 41 H 5.820931 9.491622 2.147142 9.899235 5.615617 42 H 1.080711 7.015113 5.214199 8.232849 3.158100 43 H 7.691224 1.079839 9.873396 2.951836 8.542282 44 H 3.144123 8.542130 6.317039 8.513861 1.081197 45 H 9.027644 2.735455 11.396730 2.167940 9.441580 46 H 7.410939 4.055405 8.919624 2.150498 7.067403 47 H 10.752624 5.077621 13.250702 3.414145 10.782859 48 H 9.454974 5.912854 11.209532 3.415018 8.794142 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431442 32 H 6.831101 6.161243 8.101670 7.543504 8.420671 33 H 5.753291 4.998544 6.856772 6.234831 7.071571 34 H 7.117683 6.554863 8.336587 7.860149 8.672319 35 H 6.286237 4.731037 7.231258 5.922657 7.081957 36 H 7.731442 6.402879 8.796278 7.649307 8.767334 37 H 6.553811 5.576831 7.656975 6.835731 7.786733 38 H 6.978445 5.314524 7.832551 6.387619 7.581299 39 H 8.873464 7.092928 9.763109 8.170512 9.456587 40 H 11.189023 10.286722 12.429259 11.620371 12.634578 41 H 11.280857 9.559669 12.219538 10.643294 11.935887 42 H 9.202235 8.557391 10.313816 9.740952 10.566318 43 H 2.922949 4.331336 4.262293 5.333472 5.311595 44 H 9.618372 8.172845 10.319874 8.981484 10.032746 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878637 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389815 3.253810 0.000000 34 H 10.033441 2.624754 1.777930 0.000000 35 H 8.326907 3.063757 4.293060 4.776096 0.000000 36 H 10.051040 2.499779 4.737127 4.549187 1.775339 37 H 9.100650 2.477727 4.869403 4.902242 1.773615 38 H 8.747913 4.050805 2.623051 3.475685 3.514878 39 H 10.607215 4.338215 4.556550 4.591280 3.577592 40 H 13.994745 4.506944 6.160116 4.655399 6.452254 41 H 13.083879 5.824747 6.625285 6.122375 5.582335 42 H 11.834176 4.954495 3.585459 2.555199 6.888082 43 H 6.648786 5.159574 4.729066 5.470677 5.943701 44 H 11.003419 7.017010 4.781301 5.205437 7.182648 45 H 4.589074 6.864609 5.938111 7.127194 6.754565 46 H 4.603498 5.596326 4.534410 6.063043 3.865498 47 H 2.682211 8.978479 7.732969 9.167274 8.253047 48 H 2.681945 8.070587 6.734728 8.387566 6.132249 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018177 4.842825 0.000000 39 H 3.205537 4.743868 2.432164 0.000000 40 H 4.946108 6.148561 6.084000 4.957014 0.000000 41 H 4.553337 6.318745 4.792739 2.499018 4.304711 42 H 6.468369 7.230194 4.530797 5.379984 4.749018 43 H 6.824760 5.582126 6.726594 8.406995 9.393429 44 H 7.344412 8.397264 3.696005 4.728859 7.239124 45 H 8.043964 6.773317 7.495837 9.373899 11.223375 46 H 5.569423 4.954968 4.423352 6.083639 9.538672 47 H 9.783377 8.575169 8.855431 10.816969 13.327645 48 H 7.891949 7.241822 6.479756 8.146976 11.964013 41 42 43 44 45 41 H 0.000000 42 H 6.270243 0.000000 43 H 10.538440 7.691449 0.000000 44 H 5.900737 4.174121 9.359319 0.000000 45 H 11.715187 9.232201 2.257329 10.079493 0.000000 46 H 8.547440 8.027680 4.805935 7.453501 4.302943 47 H 13.267454 11.112651 4.708278 11.231213 2.452842 48 H 10.589553 10.154238 6.355300 8.962465 4.963632 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478228 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690296 0.0620677 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1921489628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1280 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2549 2094. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 -0.000003383 -0.000002339 2 9 0.000000450 -0.000002887 -0.000000780 3 9 -0.000000046 0.000000845 -0.000000192 4 8 -0.000000270 0.000001570 0.000000569 5 7 -0.000000244 -0.000001168 0.000003100 6 7 0.000000389 -0.000000077 -0.000001616 7 7 -0.000000573 0.000000155 0.000004293 8 7 -0.000000626 -0.000001322 0.000005876 9 7 -0.000000450 0.000003502 0.000000025 10 6 0.000000058 0.000000016 0.000000182 11 6 0.000000129 -0.000000452 -0.000001937 12 6 -0.000000036 -0.000001427 0.000001489 13 6 -0.000000013 0.000000159 -0.000000046 14 6 0.000000218 0.000001037 -0.000003213 15 6 0.000000340 -0.000001108 -0.000001718 16 6 0.000000097 -0.000001289 -0.000000374 17 6 -0.000000332 0.000001831 0.000000299 18 6 0.000000200 -0.000001112 -0.000001450 19 6 0.000000183 -0.000001041 -0.000000549 20 6 -0.000000340 0.000002058 0.000000363 21 6 0.000000045 -0.000002614 0.000004329 22 6 0.000000573 -0.000002810 -0.000002168 23 6 -0.000000003 0.000000651 -0.000000167 24 6 0.000000133 -0.000000124 -0.000001263 25 6 -0.000000453 -0.000000056 0.000005555 26 6 0.000000358 -0.000000953 -0.000001477 27 6 -0.000000142 0.000001743 -0.000000854 28 6 0.000000119 -0.000000058 -0.000001137 29 6 -0.000000244 0.000002656 -0.000000412 30 6 -0.000000168 0.000001784 -0.000000621 31 6 -0.000000303 0.000002709 -0.000000289 32 1 0.000000446 -0.000001640 -0.000002302 33 1 0.000000013 -0.000001668 0.000001574 34 1 0.000000262 -0.000002914 0.000000995 35 1 0.000000033 0.000002274 -0.000002719 36 1 0.000000165 0.000001536 -0.000003200 37 1 0.000000407 0.000000733 -0.000004493 38 1 -0.000000400 0.000001611 0.000001957 39 1 -0.000000427 0.000002949 0.000000719 40 1 0.000000378 -0.000002185 -0.000000862 41 1 -0.000000485 0.000003379 0.000000594 42 1 -0.000000012 -0.000003605 0.000003875 43 1 0.000000677 -0.000003819 -0.000002399 44 1 -0.000000895 0.000001127 0.000006660 45 1 0.000000514 -0.000002337 -0.000001953 46 1 -0.000000234 0.000002386 -0.000000590 47 1 0.000000231 -0.000000713 -0.000001337 48 1 -0.000000514 0.000004051 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006660 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 0.000000191 RMS 0.000000040 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 21 55 DE= -2.64D-11 DEPred=-1.82D-12 R= 1.45D+01 Trust test= 1.45D+01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00237 0.00287 0.00320 0.00530 Eigenvalues --- 0.00705 0.00963 0.01415 0.01425 0.01475 Eigenvalues --- 0.01737 0.01751 0.01904 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02105 0.02120 0.02131 Eigenvalues --- 0.02132 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02269 0.02403 Eigenvalues --- 0.02445 0.02601 0.02923 0.03758 0.04417 Eigenvalues --- 0.04782 0.04901 0.05313 0.05504 0.05598 Eigenvalues --- 0.05620 0.05820 0.05890 0.06486 0.07152 Eigenvalues --- 0.07937 0.08344 0.08383 0.09406 0.12618 Eigenvalues --- 0.14177 0.14913 0.15656 0.15983 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16028 Eigenvalues --- 0.16037 0.16066 0.16143 0.16410 0.17129 Eigenvalues --- 0.17828 0.18859 0.19472 0.20078 0.21979 Eigenvalues --- 0.22442 0.22750 0.22999 0.23964 0.24004 Eigenvalues --- 0.24278 0.24347 0.24861 0.24939 0.24996 Eigenvalues --- 0.25097 0.25584 0.25777 0.26156 0.26341 Eigenvalues --- 0.27506 0.28188 0.28640 0.28901 0.30502 Eigenvalues --- 0.31312 0.31808 0.33294 0.34326 0.34436 Eigenvalues --- 0.34543 0.34668 0.34712 0.34844 0.35122 Eigenvalues --- 0.35346 0.35435 0.35458 0.35538 0.35625 Eigenvalues --- 0.35663 0.35684 0.35748 0.35939 0.36126 Eigenvalues --- 0.36295 0.40719 0.41100 0.41432 0.41626 Eigenvalues --- 0.42108 0.42619 0.43892 0.44325 0.45228 Eigenvalues --- 0.45648 0.46203 0.46292 0.46935 0.47109 Eigenvalues --- 0.47181 0.48136 0.48868 0.49531 0.50768 Eigenvalues --- 0.51303 0.53126 0.53690 0.54997 0.59451 Eigenvalues --- 0.62475 0.63425 1.25545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.69943333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.45632218D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 0.00000 0.00000 3.33803 R2 3.25763 -0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 0.00000 0.00000 -0.00000 -0.00000 2.57288 R4 2.54978 -0.00000 0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 0.00000 0.00000 2.67580 R6 1.84892 -0.00000 0.00000 0.00000 0.00000 1.84892 R7 2.57539 -0.00000 0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 -0.00000 0.00000 -0.00000 -0.00000 2.75629 R9 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 0.00000 0.00000 0.00000 0.00000 2.45674 R11 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R12 2.50762 -0.00000 0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 0.00000 0.00000 0.00000 0.00000 2.50976 R14 2.56828 0.00000 0.00000 0.00000 0.00000 2.56828 R15 2.20059 -0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 0.00000 0.00000 -0.00000 -0.00000 2.97107 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85857 0.00000 0.00000 0.00000 0.00000 2.85857 R21 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R25 2.64669 0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59823 -0.00000 0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 -0.00000 0.00000 -0.00000 -0.00000 2.62414 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65949 0.00000 0.00000 -0.00000 -0.00000 2.65949 R41 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.62403 0.00000 0.00000 0.00000 0.00000 2.62403 R46 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R47 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R48 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65591 -0.00000 0.00000 0.00000 0.00000 2.65591 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70503 -0.00000 0.00000 0.00000 0.00000 2.70503 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A3 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A4 1.90667 0.00000 0.00000 0.00000 0.00000 1.90667 A5 2.27507 -0.00000 0.00000 0.00000 0.00000 2.27507 A6 1.96256 -0.00000 0.00000 -0.00000 -0.00000 1.96255 A7 1.79290 0.00000 0.00000 0.00000 0.00000 1.79290 A8 1.79309 -0.00000 0.00000 -0.00000 -0.00000 1.79309 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93046 0.00000 0.00000 -0.00000 -0.00000 1.93046 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A14 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A15 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A16 1.97978 0.00000 0.00000 0.00000 0.00000 1.97978 A17 1.85173 0.00000 0.00000 0.00000 0.00000 1.85173 A18 1.91839 -0.00000 0.00000 -0.00000 -0.00000 1.91838 A19 1.89475 0.00000 0.00000 -0.00000 -0.00000 1.89475 A20 1.86903 -0.00000 0.00000 -0.00000 -0.00000 1.86903 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88913 0.00000 0.00000 0.00000 0.00000 1.88913 A23 1.87308 0.00000 0.00000 0.00000 0.00000 1.87308 A24 1.89731 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A25 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A26 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A27 2.14555 0.00000 0.00000 0.00000 0.00000 2.14555 A28 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A29 2.02766 -0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A33 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A34 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A35 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A36 1.97867 -0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10638 -0.00000 0.00000 0.00000 0.00000 2.10638 A38 2.19750 0.00000 0.00000 -0.00000 -0.00000 2.19750 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 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0.00000 2.10396 A59 2.25217 -0.00000 0.00000 -0.00000 -0.00000 2.25217 A60 2.06866 -0.00000 0.00000 -0.00000 -0.00000 2.06866 A61 2.08417 -0.00000 0.00000 0.00000 0.00000 2.08417 A62 2.13035 0.00000 0.00000 0.00000 0.00000 2.13035 A63 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A64 2.08911 -0.00000 0.00000 -0.00000 -0.00000 2.08911 A65 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A66 2.00293 -0.00000 0.00000 -0.00000 -0.00000 2.00293 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15709 -0.00000 0.00000 0.00000 0.00000 2.15709 A69 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A70 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 A72 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A73 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A74 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A75 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A76 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A77 2.09279 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-0.00148 D121 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D124 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000478 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.441140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779440 2.571819 2 9 0 -3.577807 -1.140188 1.742704 3 9 0 -7.049392 -1.128029 -1.421127 4 8 0 -0.882506 0.274753 -1.279523 5 7 0 -2.122590 2.064602 0.712707 6 7 0 1.551613 -1.020557 0.240185 7 7 0 -1.799600 2.771086 -0.407064 8 7 0 -3.447852 3.818563 0.735131 9 7 0 8.668351 0.996720 -1.656955 10 6 0 -1.573772 -0.217357 -0.145965 11 6 0 -0.893150 -1.575374 0.259534 12 6 0 -1.443527 0.809643 1.014980 13 6 0 -3.058534 -0.466849 -0.481549 14 6 0 -0.817724 -2.546403 -0.933234 15 6 0 0.479933 -1.401385 0.869946 16 6 0 -3.987575 -0.911349 0.464649 17 6 0 -3.547675 -0.258885 -1.777340 18 6 0 2.666123 -0.992172 1.062175 19 6 0 -5.327019 -1.141138 0.183700 20 6 0 -4.884570 -0.475353 -2.111662 21 6 0 -3.105477 2.705703 1.374026 22 6 0 2.426392 -1.373053 2.361358 23 6 0 -5.751936 -0.913078 -1.119501 24 6 0 3.961222 -0.571640 0.497041 25 6 0 -2.625614 3.807884 -0.346947 26 6 0 5.140525 -0.576032 1.265045 27 6 0 4.033277 -0.152170 -0.843758 28 6 0 6.350566 -0.174332 0.717558 29 6 0 5.238573 0.251502 -1.402741 30 6 0 6.408765 0.243757 -0.624360 31 6 0 7.654727 0.658824 -1.193856 32 1 0 -1.532603 -2.017238 1.028000 33 1 0 -0.385131 1.023938 1.175851 34 1 0 -1.874891 0.421378 1.936487 35 1 0 -0.168855 -2.144779 -1.712534 36 1 0 -1.810798 -2.717778 -1.355432 37 1 0 -0.414509 -3.508066 -0.604919 38 1 0 -1.073010 1.232069 -1.346827 39 1 0 -2.850953 0.074839 -2.536439 40 1 0 -6.007258 -1.483905 0.953553 41 1 0 -5.250438 -0.310853 -3.118511 42 1 0 -3.527333 2.336531 2.297977 43 1 0 3.115916 -1.435728 3.190020 44 1 0 -2.627034 4.576903 -1.106944 45 1 0 5.119662 -0.898412 2.300148 46 1 0 3.128881 -0.146448 -1.439726 47 1 0 7.251699 -0.183274 1.320642 48 1 0 5.280118 0.573386 -2.437542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466624 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665276 4.289587 6.326004 0.000000 5 N 5.154376 3.667318 6.246561 2.951330 0.000000 6 N 2.575295 5.346290 8.760639 3.148376 4.820917 7 N 6.012909 4.804330 6.617532 2.798916 1.362839 8 N 7.242515 5.061749 6.487627 4.816474 2.198455 9 N 9.384147 12.887685 15.862459 9.585539 11.099552 10 C 3.910684 2.904280 5.695417 1.415971 2.499171 11 C 2.852322 3.097832 6.397191 2.406612 3.868632 12 C 3.741923 2.981035 6.412090 2.421899 1.458567 13 C 5.065638 2.381245 4.152940 2.433482 2.951353 14 C 3.921315 4.093427 6.409642 2.843067 5.066869 15 C 1.766412 4.158747 7.874927 3.047277 4.337155 16 C 5.270190 1.361507 3.602475 3.753722 3.520793 17 C 6.310402 3.628817 3.625509 2.763281 3.691856 18 C 2.552530 6.282649 10.028782 4.436374 5.691903 19 C 6.573872 2.343126 2.354190 4.888708 4.563440 20 C 7.452944 4.123806 2.364165 4.155916 4.696485 21 C 6.043763 3.892286 6.169671 4.229946 1.347004 22 C 1.723862 6.040476 10.205768 5.188456 5.935381 23 C 7.539158 3.601477 1.349286 5.014768 5.039416 24 C 3.997903 7.662367 11.190288 5.228217 6.633931 25 C 7.157479 5.454972 6.714678 4.048598 2.101175 26 C 4.722968 8.749614 12.494571 6.593600 7.747958 27 C 4.999980 8.099046 11.140521 4.953491 6.725426 28 C 6.100823 10.027781 13.603028 7.517136 8.763972 29 C 6.319825 9.463571 12.365174 6.122363 7.870780 30 C 6.794694 10.356153 13.551333 7.320712 8.825374 31 C 8.222056 11.748602 14.814034 8.546297 10.060175 32 H 2.777786 2.337280 6.101137 3.316701 4.136291 33 H 3.336023 3.898454 7.469112 2.614865 2.077558 34 H 3.494716 2.318612 6.360007 3.368835 2.063777 35 H 4.400011 4.956695 6.961357 2.559478 5.236197 36 H 4.789088 3.899943 5.474895 3.134123 5.219729 37 H 3.803895 4.596154 7.095945 3.870895 5.975642 38 H 5.272666 4.631070 6.425941 0.978405 2.456911 39 H 6.527124 4.507291 4.507516 2.344054 3.878998 40 H 6.968596 2.577429 2.617593 5.860255 5.266931 41 H 8.409206 5.207390 2.604827 4.775316 5.486753 42 H 5.952737 3.521143 6.183834 4.903523 2.135492 43 H 2.455604 6.854779 11.166505 6.236180 6.769884 44 H 8.089384 6.458296 7.225109 4.645606 3.142809 45 H 4.451789 8.718667 12.727391 7.086352 7.984336 46 H 4.934570 7.489662 10.225511 4.036620 6.090949 47 H 6.796940 10.879890 14.592157 8.551955 9.659183 48 H 7.142920 9.943521 12.487783 6.277589 8.182168 6 7 8 9 10 6 N 0.000000 7 N 5.101580 0.000000 8 N 6.975436 2.262421 0.000000 9 N 7.636524 10.690585 12.668356 0.000000 10 C 3.249965 3.008316 4.536205 10.423922 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572223 12 C 3.594552 2.448726 3.626187 10.460608 1.555469 13 C 4.699037 3.474865 4.471760 11.876171 1.542525 14 C 3.052684 5.432921 7.086170 10.151999 2.572131 15 C 1.300049 4.923063 6.534028 8.898670 2.579089 16 C 5.544810 4.371207 4.768284 12.973603 2.584748 17 C 5.536542 3.756880 4.790413 12.280974 2.561134 18 C 1.385137 6.021915 7.786580 6.883030 4.476231 19 C 6.879921 5.300678 5.332352 14.276863 3.879293 20 C 6.874074 4.791875 5.348468 13.640213 3.859004 21 C 6.071169 2.209495 1.328106 12.277234 3.633286 22 C 2.321393 6.534299 8.006512 7.792606 4.860412 23 C 7.429813 5.449916 5.580043 14.556127 4.346131 24 C 2.464491 6.721480 8.615390 5.408929 5.583469 25 C 6.411536 1.326975 1.359074 11.712063 4.165253 26 C 3.758754 7.884446 9.661961 4.843262 6.870326 27 C 2.843885 6.539005 8.615503 4.844084 5.650678 28 C 4.896318 8.738734 10.580762 3.518778 7.971365 29 C 4.232141 7.541589 9.630597 3.518998 6.943152 30 C 5.092922 8.591383 10.572623 2.595945 8.010142 31 C 6.490362 9.719311 11.703512 1.164503 9.329039 32 H 3.335628 5.005871 6.149026 10.970523 2.149293 33 H 2.967559 2.749340 4.169463 9.486361 2.168151 34 H 4.086263 3.319493 3.931708 11.153645 2.198922 35 H 2.834960 5.341284 7.232173 9.379142 2.853574 36 H 4.090521 5.570203 7.055080 11.122094 2.787669 37 H 3.281393 6.433147 8.042163 10.193048 3.518990 38 H 3.805467 1.944135 4.082202 9.749137 1.947735 39 H 5.319034 3.592956 5.007487 11.589552 2.725974 40 H 7.606584 6.136824 5.891896 15.110981 4.740136 41 H 7.619214 5.362703 5.928908 14.056265 4.728916 42 H 6.426526 3.239004 2.155278 12.890744 4.038761 43 H 3.364660 7.402608 8.758830 7.761411 5.882720 44 H 7.113887 2.106051 2.154545 11.861953 5.001776 45 H 4.121813 8.286761 9.904617 5.642994 7.158866 46 H 2.464537 5.819650 7.981525 5.660366 4.877888 47 H 5.861690 9.676737 11.438440 3.502195 8.946565 48 H 4.859282 7.686035 9.837403 3.502663 7.269966 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090274 0.000000 15 C 1.512690 2.934174 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830853 4.512541 17 C 3.595623 3.655987 1.400565 3.660313 4.953288 18 C 3.694967 4.487537 5.952373 4.305168 2.232450 19 C 4.455728 4.424712 2.458301 4.853458 5.853149 20 C 4.771169 4.823679 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675656 6.175911 5.475165 22 C 3.934203 4.642539 6.244016 4.770259 2.452308 23 C 5.093935 5.107461 2.803661 5.200855 6.559919 24 C 4.962743 5.602456 7.088413 5.365044 3.598181 25 C 5.687594 3.498804 4.298707 6.632433 6.185607 26 C 6.197981 6.732932 8.383739 6.649475 4.749572 27 C 5.245230 5.863052 7.108024 5.410413 4.138064 28 C 7.392167 7.861588 9.489710 7.728921 5.999435 29 C 6.610496 7.127929 8.378939 6.687858 5.526464 30 C 7.576837 8.041527 9.495004 7.752582 6.331706 31 C 8.953780 9.363757 10.795763 9.062220 7.744767 32 H 1.093016 2.828313 2.647812 2.153488 2.110582 33 H 2.802525 1.091790 3.480877 4.169258 2.593088 34 H 2.786217 1.089036 2.834935 4.261528 3.163095 35 H 2.176667 4.218143 3.561042 1.090707 2.764555 36 H 2.180660 4.265728 2.717940 1.092620 3.454366 37 H 2.170639 4.724993 4.031760 1.093238 2.722748 38 H 3.239519 2.427728 2.752697 3.809604 3.776347 39 H 3.791261 3.890162 2.135203 3.684453 4.987735 40 H 5.161796 5.108011 3.433496 5.623179 6.488255 41 H 5.656515 5.730081 3.432543 5.424212 7.066414 42 H 5.137818 2.884391 3.975484 6.451802 5.662991 43 H 4.967883 5.528202 7.248654 5.805889 3.511742 44 H 6.536369 4.482800 5.100661 7.351548 7.021486 45 H 6.385631 6.902504 8.649103 6.958677 4.881142 46 H 4.594132 5.276989 6.269359 4.646720 3.731806 47 H 8.330813 8.757070 10.470397 8.705166 6.895197 48 H 7.071112 7.561953 8.627927 7.012823 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680963 6.871087 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832509 4.349187 6.861698 4.598947 5.043244 22 C 6.704449 7.352528 1.374925 8.056759 8.617653 23 C 2.371182 2.391544 8.696532 1.389568 1.388636 24 C 7.956118 7.852016 1.474281 9.310958 9.222941 25 C 4.978432 4.408496 7.282077 5.663214 5.153952 26 C 9.169258 9.210946 2.517339 10.538413 10.578980 27 C 8.162251 7.638966 2.491444 9.468309 9.013325 28 C 10.367464 10.208176 3.789821 11.729694 11.589797 29 C 9.484787 8.809029 3.773597 10.774413 10.173933 30 C 10.516848 10.035573 4.287107 11.844810 11.413527 31 C 11.864202 11.255064 5.718534 13.178136 12.623894 32 H 2.750862 3.875855 4.322178 3.984719 4.844644 33 H 4.150753 4.513165 3.658930 5.485816 5.770665 34 H 2.899293 4.129585 4.835634 4.175034 5.123457 35 H 4.565534 3.870042 4.130933 5.586561 5.018392 36 H 3.363664 3.039885 5.372649 4.149522 3.879230 37 H 4.544636 4.663526 4.312681 5.509720 5.607947 38 H 4.046033 2.921003 4.973093 5.105999 4.245970 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874015 8.687988 1.082999 3.416599 41 H 3.846357 2.168143 8.978545 3.405853 1.083820 42 H 3.757876 4.831646 7.139073 4.450081 5.403120 43 H 7.626415 8.394229 2.219635 8.967045 9.645617 44 H 5.868721 4.968084 7.983557 6.453811 5.624164 45 H 9.290371 9.599877 2.749768 10.661680 10.942016 46 H 7.406461 6.686033 2.681212 8.667593 8.048297 47 H 11.295313 11.235199 4.663543 12.666266 12.615667 48 H 9.824321 8.891483 4.640254 11.059921 10.223842 21 22 23 24 25 21 C 0.000000 22 C 6.943532 0.000000 23 C 5.130009 8.900168 0.000000 24 C 7.838897 2.544336 9.852676 0.000000 25 C 2.099242 7.726564 5.714736 7.954807 0.000000 26 C 8.875709 3.033754 11.155508 1.407340 9.062569 27 C 8.002987 3.787532 9.818625 1.406729 7.763355 28 C 9.906679 4.420198 12.263404 2.432169 9.877400 29 C 9.129990 4.971517 11.055666 2.432768 8.695286 30 C 10.028734 5.233343 12.225632 2.812984 9.715964 31 C 11.250143 6.641051 13.498704 4.244426 10.785140 32 H 4.989973 4.226873 4.861450 5.705592 6.084176 33 H 3.204355 3.880161 6.150062 4.679469 3.884461 34 H 2.654966 4.679907 5.113835 6.092479 4.152840 35 H 6.455832 4.891570 5.748006 4.941105 6.582909 36 H 6.208081 5.794531 4.341103 6.430690 6.653212 37 H 7.054676 4.629017 5.957086 5.383673 7.647134 38 H 3.702102 5.725653 5.152250 5.656563 3.169411 39 H 4.719954 7.344057 3.376299 7.485029 4.333622 40 H 5.113702 8.551062 2.165314 10.020540 6.413255 41 H 5.820941 9.491625 2.147142 9.899238 5.615627 42 H 1.080711 7.015117 5.214208 8.232817 3.158100 43 H 7.691230 1.079839 9.873395 2.951834 8.542293 44 H 3.144123 8.542142 6.317045 8.513834 1.081197 45 H 9.027749 2.735459 11.396748 2.167940 9.441697 46 H 7.410748 4.055402 8.919595 2.150498 7.067187 47 H 10.752680 5.077623 13.250714 3.414145 10.782927 48 H 9.454788 5.912852 11.209506 3.415018 8.793928 26 27 28 29 30 26 C 0.000000 27 C 2.419237 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831098 6.161248 8.101668 7.543508 8.420672 33 H 5.753324 4.998437 6.856784 6.234728 7.071524 34 H 7.117705 6.554782 8.336594 7.860069 8.672280 35 H 6.286212 4.731086 7.231242 5.922703 7.081971 36 H 7.731421 6.402919 8.796265 7.649346 8.767347 37 H 6.553777 5.576907 7.656956 6.835804 7.786760 38 H 6.978476 5.314448 7.832569 6.387544 7.581271 39 H 8.873479 7.092907 9.763121 8.170490 9.456583 40 H 11.189028 10.286700 12.429260 11.620348 12.634566 41 H 11.280869 9.559657 12.219549 10.643283 11.935887 42 H 9.202268 8.557274 10.313828 9.740830 10.566257 43 H 2.922952 4.331331 4.262294 5.333467 5.311593 44 H 9.618422 8.172706 10.319900 8.981334 10.032681 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414616 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.389763 3.253813 0.000000 34 H 10.033397 2.624758 1.777929 0.000000 35 H 8.326923 3.063757 4.293053 4.776094 0.000000 36 H 10.051056 2.499780 4.737126 4.549191 1.775339 37 H 9.100681 2.477726 4.869401 4.902243 1.773615 38 H 8.747880 4.050806 2.623052 3.475685 3.514874 39 H 10.607209 4.338209 4.556552 4.591280 3.577593 40 H 13.994731 4.506942 6.160115 4.655397 6.452266 41 H 13.083878 5.824741 6.625287 6.122376 5.582342 42 H 11.834106 4.954501 3.585457 2.555201 6.888084 43 H 6.648783 5.159575 4.729076 5.470680 5.943695 44 H 11.003340 7.017011 4.781301 5.205437 7.182644 45 H 4.589075 6.864602 5.938200 7.127262 6.754514 46 H 4.603498 5.596334 4.534239 6.062918 3.865593 47 H 2.682211 8.978475 7.733013 9.167307 8.253016 48 H 2.681944 8.070593 6.734586 8.387454 6.132321 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018171 4.842823 0.000000 39 H 3.205528 4.743863 2.432168 0.000000 40 H 4.946123 6.148569 6.084001 4.957014 0.000000 41 H 4.553335 6.318744 4.792743 2.499019 4.304710 42 H 6.468379 7.230199 4.530798 5.379992 4.749025 43 H 6.824756 5.582119 6.726606 8.407001 9.393424 44 H 7.344410 8.397262 3.696004 4.728866 7.239127 45 H 8.043919 6.773239 7.495903 9.373926 11.223390 46 H 5.569495 4.955098 4.423215 6.083598 9.538638 47 H 9.783350 8.575125 8.855471 10.816990 13.327653 48 H 7.892009 7.241929 6.479641 8.146941 11.963981 41 42 43 44 45 41 H 0.000000 42 H 6.270253 0.000000 43 H 10.538444 7.691452 0.000000 44 H 5.900747 4.174122 9.359332 0.000000 45 H 11.715207 9.232301 2.257338 10.079615 0.000000 46 H 8.547417 8.027502 4.805929 7.453277 4.302943 47 H 13.267471 11.112701 4.708281 11.231287 2.452843 48 H 10.589533 10.154064 6.355294 8.962236 4.963633 46 47 48 46 H 0.000000 47 H 4.961715 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690291 0.0620681 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1928198788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1648 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2363 2256. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003315 -0.000002393 2 9 0.000000465 -0.000002894 -0.000000773 3 9 -0.000000050 0.000000849 -0.000000202 4 8 -0.000000274 0.000001589 0.000000717 5 7 -0.000000112 -0.000001212 0.000003120 6 7 0.000000228 -0.000000063 -0.000001517 7 7 -0.000000621 0.000000227 0.000004273 8 7 -0.000000520 -0.000001473 0.000005842 9 7 -0.000000487 0.000003458 0.000000034 10 6 -0.000000064 -0.000000024 0.000000047 11 6 0.000000328 -0.000000581 -0.000001868 12 6 0.000000028 -0.000001571 0.000001444 13 6 0.000000058 0.000000172 0.000000037 14 6 0.000000203 0.000001154 -0.000003116 15 6 0.000000251 -0.000001180 -0.000001785 16 6 0.000000201 -0.000001211 -0.000000467 17 6 -0.000000264 0.000001851 0.000000375 18 6 0.000000362 -0.000001033 -0.000001638 19 6 0.000000162 -0.000001061 -0.000000546 20 6 -0.000000288 0.000002089 0.000000304 21 6 -0.000000183 -0.000002379 0.000004271 22 6 0.000000569 -0.000002828 -0.000002185 23 6 -0.000000107 0.000000599 -0.000000108 24 6 0.000000134 -0.000000083 -0.000001305 25 6 -0.000000505 0.000000011 0.000005583 26 6 0.000000228 -0.000000936 -0.000001541 27 6 -0.000000129 0.000001679 -0.000000671 28 6 0.000000119 -0.000000026 -0.000001130 29 6 -0.000000359 0.000002628 -0.000000463 30 6 -0.000000198 0.000001735 -0.000000563 31 6 -0.000000119 0.000002808 -0.000000351 32 1 0.000000470 -0.000001622 -0.000002302 33 1 0.000000052 -0.000001678 0.000001552 34 1 0.000000246 -0.000002893 0.000001000 35 1 0.000000017 0.000002239 -0.000002722 36 1 0.000000156 0.000001526 -0.000003229 37 1 0.000000417 0.000000712 -0.000004512 38 1 -0.000000454 0.000001626 0.000001960 39 1 -0.000000453 0.000002972 0.000000682 40 1 0.000000371 -0.000002191 -0.000000859 41 1 -0.000000473 0.000003383 0.000000588 42 1 0.000000017 -0.000003634 0.000003870 43 1 0.000000695 -0.000003864 -0.000002303 44 1 -0.000000895 0.000001082 0.000006724 45 1 0.000000549 -0.000002328 -0.000001939 46 1 -0.000000234 0.000002367 -0.000000598 47 1 0.000000252 -0.000000707 -0.000001335 48 1 -0.000000486 0.000004031 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006724 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000028 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 21 56 DE= 3.73D-11 DEPred=-1.44D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00237 0.00291 0.00326 0.00528 Eigenvalues --- 0.00705 0.00963 0.01411 0.01418 0.01475 Eigenvalues --- 0.01740 0.01749 0.01906 0.02004 0.02018 Eigenvalues --- 0.02081 0.02087 0.02105 0.02121 0.02131 Eigenvalues --- 0.02132 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02269 0.02404 Eigenvalues --- 0.02445 0.02604 0.02922 0.03756 0.04454 Eigenvalues --- 0.04787 0.04916 0.05318 0.05505 0.05613 Eigenvalues --- 0.05622 0.05824 0.05880 0.06495 0.07151 Eigenvalues --- 0.07931 0.08352 0.08385 0.09408 0.12621 Eigenvalues --- 0.14139 0.14937 0.15659 0.15984 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16029 Eigenvalues --- 0.16038 0.16070 0.16140 0.16426 0.17101 Eigenvalues --- 0.17817 0.18862 0.19472 0.20107 0.21979 Eigenvalues --- 0.22442 0.22752 0.23028 0.23974 0.24014 Eigenvalues --- 0.24256 0.24349 0.24862 0.24969 0.25001 Eigenvalues --- 0.25099 0.25597 0.25785 0.26168 0.26348 Eigenvalues --- 0.27593 0.28190 0.28727 0.28904 0.30515 Eigenvalues --- 0.31268 0.31807 0.33151 0.34327 0.34434 Eigenvalues --- 0.34542 0.34657 0.34715 0.34849 0.35123 Eigenvalues --- 0.35344 0.35435 0.35460 0.35538 0.35626 Eigenvalues --- 0.35666 0.35687 0.35744 0.35947 0.36124 Eigenvalues --- 0.36264 0.40754 0.41112 0.41447 0.41592 Eigenvalues --- 0.42106 0.42625 0.43887 0.44281 0.45245 Eigenvalues --- 0.45658 0.46215 0.46290 0.46930 0.47109 Eigenvalues --- 0.47185 0.48144 0.48860 0.49500 0.50728 Eigenvalues --- 0.51313 0.53108 0.53700 0.55012 0.59489 Eigenvalues --- 0.62252 0.63471 1.25623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.06922490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46197 0.53803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 -0.00000 0.00000 -0.00000 3.33803 R2 3.25763 -0.00000 -0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 0.00000 0.00000 0.00000 0.00000 2.57288 R4 2.54978 -0.00000 -0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 -0.00000 -0.00000 0.00000 -0.00000 2.67580 R6 1.84892 0.00000 -0.00000 0.00000 0.00000 1.84892 R7 2.57539 -0.00000 0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 -0.00000 0.00000 -0.00000 0.00000 2.75629 R9 2.54547 0.00000 0.00000 -0.00000 0.00000 2.54547 R10 2.45674 0.00000 -0.00000 0.00000 0.00000 2.45674 R11 2.61753 0.00000 0.00000 -0.00000 0.00000 2.61753 R12 2.50762 -0.00000 0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 0.00000 -0.00000 0.00000 0.00000 2.50976 R14 2.56828 0.00000 -0.00000 0.00000 0.00000 2.56828 R15 2.20059 -0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 0.00000 0.00000 -0.00000 0.00000 2.97107 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 -0.00000 0.00000 -0.00000 2.85857 R21 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R22 2.06318 0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05798 -0.00000 0.00000 -0.00000 0.00000 2.05798 R24 2.64291 -0.00000 -0.00000 0.00000 -0.00000 2.64291 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06114 -0.00000 -0.00000 0.00000 -0.00000 2.06114 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 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 0.000238 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.190960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779440 2.571813 2 9 0 -3.577807 -1.140202 1.742697 3 9 0 -7.049390 -1.128023 -1.421137 4 8 0 -0.882506 0.274766 -1.279517 5 7 0 -2.122595 2.064599 0.712724 6 7 0 1.551615 -1.020555 0.240180 7 7 0 -1.799608 2.771091 -0.407043 8 7 0 -3.447861 3.818557 0.735159 9 7 0 8.668359 0.996696 -1.656962 10 6 0 -1.573773 -0.217353 -0.145963 11 6 0 -0.893148 -1.575372 0.259527 12 6 0 -1.443531 0.809639 1.014989 13 6 0 -3.058534 -0.466845 -0.481550 14 6 0 -0.817722 -2.546393 -0.933248 15 6 0 0.479934 -1.401385 0.869940 16 6 0 -3.987575 -0.911354 0.464644 17 6 0 -3.547675 -0.258872 -1.777340 18 6 0 2.666124 -0.992171 1.062171 19 6 0 -5.327019 -1.141143 0.183692 20 6 0 -4.884569 -0.475339 -2.111665 21 6 0 -3.105484 2.705693 1.374046 22 6 0 2.426391 -1.373052 2.361353 23 6 0 -5.751935 -0.913073 -1.119508 24 6 0 3.961224 -0.571640 0.497038 25 6 0 -2.625623 3.807887 -0.346919 26 6 0 5.140515 -0.575968 1.265062 27 6 0 4.033293 -0.152236 -0.843781 28 6 0 6.350557 -0.174275 0.717574 29 6 0 5.238591 0.251429 -1.402766 30 6 0 6.408770 0.243746 -0.624365 31 6 0 7.654734 0.658806 -1.193862 32 1 0 -1.532601 -2.017241 1.027990 33 1 0 -0.385135 1.023935 1.175861 34 1 0 -1.874895 0.421367 1.936492 35 1 0 -0.168853 -2.144764 -1.712545 36 1 0 -1.810796 -2.717767 -1.355446 37 1 0 -0.414506 -3.508058 -0.604938 38 1 0 -1.073013 1.232082 -1.346816 39 1 0 -2.850953 0.074859 -2.536436 40 1 0 -6.007258 -1.483917 0.953541 41 1 0 -5.250437 -0.310832 -3.118513 42 1 0 -3.527339 2.336514 2.297995 43 1 0 3.115915 -1.435734 3.190015 44 1 0 -2.627044 4.576911 -1.106911 45 1 0 5.119640 -0.898291 2.300183 46 1 0 3.128907 -0.146562 -1.439764 47 1 0 7.251680 -0.183168 1.320673 48 1 0 5.280146 0.573260 -2.437583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466622 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665272 4.289587 6.326004 0.000000 5 N 5.154369 3.667319 6.246559 2.951330 0.000000 6 N 2.575295 5.346292 8.760640 3.148378 4.820923 7 N 6.012902 4.804330 6.617529 2.798915 1.362839 8 N 7.242507 5.061750 6.487625 4.816474 2.198455 9 N 9.384148 12.887691 15.862461 9.585545 11.099573 10 C 3.910680 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741916 2.981035 6.412090 2.421899 1.458567 13 C 5.065636 2.381245 4.152940 2.433482 2.951353 14 C 3.921318 4.093425 6.409641 2.843068 5.066869 15 C 1.766412 4.158748 7.874927 3.047276 4.337155 16 C 5.270188 1.361507 3.602475 3.753722 3.520793 17 C 6.310400 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028783 4.436373 5.691905 19 C 6.573871 2.343126 2.354190 4.888708 4.563440 20 C 7.452943 4.123806 2.364165 4.155916 4.696484 21 C 6.043755 3.892287 6.169670 4.229946 1.347004 22 C 1.723862 6.040476 10.205768 5.188453 5.935377 23 C 7.539158 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662370 11.190289 5.228219 6.633938 25 C 7.157471 5.454973 6.714676 4.048598 2.101175 26 C 4.722968 8.749607 12.494567 6.593589 7.747931 27 C 4.999981 8.099060 11.140528 4.953512 6.725476 28 C 6.100823 10.027776 13.603025 7.517128 8.763954 29 C 6.319826 9.463585 12.365181 6.122382 7.870829 30 C 6.794695 10.356158 13.551335 7.320717 8.825390 31 C 8.222057 11.748608 14.814036 8.546303 10.060193 32 H 2.777786 2.337279 6.101139 3.316701 4.136291 33 H 3.336015 3.898454 7.469111 2.614865 2.077558 34 H 3.494710 2.318613 6.360007 3.368834 2.063777 35 H 4.400014 4.956693 6.961355 2.559480 5.236198 36 H 4.789091 3.899939 5.474894 3.134125 5.219729 37 H 3.803900 4.596151 7.095945 3.870896 5.975643 38 H 5.272662 4.631070 6.425940 0.978405 2.456911 39 H 6.527122 4.507291 4.507515 2.344054 3.878996 40 H 6.968595 2.577429 2.617593 5.860255 5.266931 41 H 8.409205 5.207390 2.604827 4.775316 5.486751 42 H 5.952729 3.521144 6.183834 4.903523 2.135492 43 H 2.455604 6.854778 11.166505 6.236177 6.769881 44 H 8.089377 6.458296 7.225106 4.645606 3.142809 45 H 4.451789 8.718652 12.727384 7.086330 7.984279 46 H 4.934571 7.489685 10.225524 4.036661 6.091035 47 H 6.796940 10.879880 14.592151 8.551940 9.659145 48 H 7.142920 9.943542 12.487794 6.277619 8.182243 6 7 8 9 10 6 N 0.000000 7 N 5.101586 0.000000 8 N 6.975441 2.262421 0.000000 9 N 7.636524 10.690608 12.668383 0.000000 10 C 3.249967 3.008316 4.536205 10.423929 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594557 2.448726 3.626187 10.460623 1.555469 13 C 4.699039 3.474864 4.471759 11.876177 1.542524 14 C 3.052682 5.432921 7.086170 10.151993 2.572131 15 C 1.300049 4.923063 6.534029 8.898670 2.579089 16 C 5.544811 4.371206 4.768284 12.973609 2.584747 17 C 5.536543 3.756877 4.790411 12.280978 2.561133 18 C 1.385137 6.021917 7.786581 6.883030 4.476232 19 C 6.879922 5.300676 5.332352 14.276868 3.879293 20 C 6.874075 4.791872 5.348466 13.640216 3.859004 21 C 6.071174 2.209495 1.328106 12.277258 3.633286 22 C 2.321392 6.534295 8.006507 7.792607 4.860410 23 C 7.429814 5.449914 5.580042 14.556131 4.346131 24 C 2.464491 6.721487 8.615397 5.408929 5.583471 25 C 6.411541 1.326975 1.359074 11.712090 4.165253 26 C 3.758755 7.884418 9.661928 4.843262 6.870317 27 C 2.843884 6.539060 8.615562 4.844084 5.650697 28 C 4.896319 8.738714 10.580738 3.518778 7.971358 29 C 4.232140 7.541644 9.630658 3.518998 6.943170 30 C 5.092922 8.591401 10.572642 2.595945 8.010148 31 C 6.490362 9.719332 11.703537 1.164503 9.329045 32 H 3.335628 5.005870 6.149025 10.970522 2.149293 33 H 2.967565 2.749341 4.169463 9.486378 2.168151 34 H 4.086268 3.319493 3.931708 11.153659 2.198923 35 H 2.834959 5.341285 7.232174 9.379136 2.853575 36 H 4.090520 5.570203 7.055079 11.122088 2.787669 37 H 3.281391 6.433147 8.042164 10.193037 3.518991 38 H 3.805470 1.944135 4.082202 9.749150 1.947734 39 H 5.319035 3.592953 5.007485 11.589556 2.725975 40 H 7.606585 6.136823 5.891895 15.110986 4.740135 41 H 7.619215 5.362699 5.928906 14.056267 4.728916 42 H 6.426530 3.239004 2.155278 12.890766 4.038761 43 H 3.364660 7.402606 8.758827 7.761413 5.882718 44 H 7.113893 2.106051 2.154545 11.861982 5.001776 45 H 4.121816 8.286702 9.904546 5.642994 7.158847 46 H 2.464534 5.819748 7.981625 5.660366 4.877922 47 H 5.861691 9.676696 11.438392 3.502195 8.946552 48 H 4.859280 7.686122 9.837497 3.502664 7.269992 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090274 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830852 4.512541 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487539 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853457 5.853150 20 C 4.771170 4.823679 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675656 6.175911 5.475165 22 C 3.934203 4.642536 6.244015 4.770261 2.452308 23 C 5.093936 5.107461 2.803661 5.200855 6.559919 24 C 4.962743 5.602462 7.088414 5.365043 3.598182 25 C 5.687594 3.498804 4.298706 6.632433 6.185608 26 C 6.197983 6.732912 8.383732 6.649490 4.749573 27 C 5.245229 5.863090 7.108038 5.410391 4.138063 28 C 7.392168 7.861574 9.489704 7.728931 5.999436 29 C 6.610495 7.127965 8.378952 6.687838 5.526463 30 C 7.576838 8.041539 9.495008 7.752578 6.331706 31 C 8.953780 9.363770 10.795767 9.062214 7.744767 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163096 35 H 2.176667 4.218144 3.561041 1.090707 2.764556 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752696 3.809605 3.776347 39 H 3.791262 3.890161 2.135203 3.684455 4.987735 40 H 5.161796 5.108011 3.433496 5.623176 6.488255 41 H 5.656516 5.730080 3.432543 5.424213 7.066414 42 H 5.137818 2.884391 3.975484 6.451801 5.662991 43 H 4.967882 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100660 7.351548 7.021486 45 H 6.385636 6.902461 8.649088 6.958705 4.881145 46 H 4.594128 5.277056 6.269384 4.646679 3.731805 47 H 8.330816 8.757043 10.470386 8.705184 6.895198 48 H 7.071109 7.562007 8.627947 7.012792 6.154751 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871088 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394961 8.206906 2.430580 0.000000 21 C 3.832510 4.349186 6.861699 4.598947 5.043243 22 C 6.704449 7.352527 1.374925 8.056758 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956120 7.852017 1.474281 9.310959 9.222942 25 C 4.978432 4.408493 7.282079 5.663213 5.153949 26 C 9.169251 9.210939 2.517340 10.538407 10.578975 27 C 8.162264 7.638977 2.491444 9.468319 9.013334 28 C 10.367460 10.208171 3.789822 11.729690 11.589792 29 C 9.484799 8.809040 3.773598 10.774424 10.173942 30 C 10.516852 10.035575 4.287108 11.844813 11.413530 31 C 11.864207 11.255068 5.718535 13.178140 12.623897 32 H 2.750862 3.875857 4.322178 3.984720 4.844646 33 H 4.150753 4.513165 3.658932 5.485816 5.770664 34 H 2.899293 4.129585 4.835636 4.175034 5.123456 35 H 4.565532 3.870042 4.130934 5.586559 5.018391 36 H 3.363662 3.039886 5.372650 4.149519 3.879231 37 H 4.544634 4.663527 4.312681 5.509719 5.607947 38 H 4.046032 2.921001 4.973094 5.105998 4.245968 39 H 3.357232 1.083063 6.672830 3.874101 2.149127 40 H 2.155451 3.874016 8.687989 1.082999 3.416599 41 H 3.846357 2.168142 8.978545 3.405853 1.083820 42 H 3.757877 4.831646 7.139075 4.450081 5.403119 43 H 7.626414 8.394228 2.219636 8.967045 9.645617 44 H 5.868720 4.968081 7.983558 6.453809 5.624161 45 H 9.290357 9.599865 2.749769 10.661669 10.942006 46 H 7.406483 6.686054 2.681212 8.667610 8.048313 47 H 11.295304 11.235189 4.663543 12.666258 12.615659 48 H 9.824340 8.891501 4.640254 11.059937 10.223855 21 22 23 24 25 21 C 0.000000 22 C 6.943528 0.000000 23 C 5.130008 8.900168 0.000000 24 C 7.838904 2.544336 9.852677 0.000000 25 C 2.099242 7.726560 5.714734 7.954815 0.000000 26 C 8.875679 3.033754 11.155504 1.407340 9.062537 27 C 8.003040 3.787533 9.818634 1.406729 7.763415 28 C 9.906658 4.420199 12.263401 2.432170 9.877377 29 C 9.130043 4.971519 11.055675 2.432768 8.695348 30 C 10.028752 5.233344 12.225634 2.812984 9.715984 31 C 11.250164 6.641052 13.498707 4.244427 10.785164 32 H 4.989972 4.226872 4.861452 5.705592 6.084175 33 H 3.204355 3.880157 6.150062 4.679476 3.884461 34 H 2.654966 4.679905 5.113835 6.092485 4.152840 35 H 6.455833 4.891573 5.748004 4.941104 6.582910 36 H 6.208081 5.794533 4.341101 6.430690 6.653212 37 H 7.054676 4.629020 5.957086 5.383671 7.647134 38 H 3.702102 5.725651 5.152249 5.656567 3.169411 39 H 4.719952 7.344055 3.376299 7.485030 4.333619 40 H 5.113702 8.551062 2.165314 10.020542 6.413255 41 H 5.820940 9.491624 2.147142 9.899238 5.615623 42 H 1.080711 7.015113 5.214208 8.232823 3.158100 43 H 7.691227 1.079839 9.873395 2.951835 8.542290 44 H 3.144123 8.542138 6.317042 8.513841 1.081197 45 H 9.027685 2.735458 11.396738 2.167940 9.441629 46 H 7.410838 4.055404 8.919610 2.150498 7.067291 47 H 10.752637 5.077622 13.250707 3.414145 10.782880 48 H 9.454871 5.912853 11.209519 3.415018 8.794025 26 27 28 29 30 26 C 0.000000 27 C 2.419237 0.000000 28 C 1.387553 2.794284 0.000000 29 C 2.794908 1.388580 2.431775 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831101 6.161245 8.101670 7.543505 8.420671 33 H 5.753299 4.998483 6.856769 6.234771 7.071538 34 H 7.117687 6.554816 8.336582 7.860102 8.672291 35 H 6.286227 4.731062 7.231253 5.922682 7.081966 36 H 7.731435 6.402900 8.796275 7.649328 8.767343 37 H 6.553801 5.576872 7.656972 6.835772 7.786752 38 H 6.978458 5.314484 7.832556 6.387578 7.581281 39 H 8.873472 7.092918 9.763116 8.170502 9.456585 40 H 11.189023 10.286710 12.429257 11.620358 12.634570 41 H 11.280864 9.559665 12.219544 10.643290 11.935888 42 H 9.202239 8.557324 10.313807 9.740880 10.566273 43 H 2.922951 4.331334 4.262294 5.333470 5.311595 44 H 9.618388 8.172769 10.319875 8.981399 10.032702 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389779 3.253812 0.000000 34 H 10.033410 2.624757 1.777929 0.000000 35 H 8.326918 3.063757 4.293055 4.776095 0.000000 36 H 10.051051 2.499780 4.737126 4.549190 1.775339 37 H 9.100671 2.477726 4.869401 4.902243 1.773615 38 H 8.747892 4.050806 2.623052 3.475685 3.514876 39 H 10.607212 4.338211 4.556551 4.591280 3.577594 40 H 13.994735 4.506943 6.160115 4.655397 6.452263 41 H 13.083880 5.824743 6.625286 6.122375 5.582342 42 H 11.834125 4.954501 3.585456 2.555200 6.888085 43 H 6.648786 5.159574 4.729074 5.470679 5.943697 44 H 11.003366 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864607 5.938148 7.127221 6.754543 46 H 4.603498 5.596329 4.534319 6.062976 3.865545 47 H 2.682211 8.978478 7.732981 9.167282 8.253035 48 H 2.681945 8.070589 6.734649 8.387503 6.132286 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205531 4.743865 2.432166 0.000000 40 H 4.946119 6.148567 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499019 4.304710 42 H 6.468378 7.230199 4.530798 5.379992 4.749026 43 H 6.824757 5.582121 6.726604 8.407000 9.393424 44 H 7.344410 8.397263 3.696004 4.728863 7.239125 45 H 8.043946 6.773285 7.495869 9.373914 11.223380 46 H 5.569459 4.955034 4.423283 6.083620 9.538654 47 H 9.783367 8.575155 8.855447 10.816980 13.327646 48 H 7.891980 7.241878 6.479695 8.146959 11.963995 41 42 43 44 45 41 H 0.000000 42 H 6.270253 0.000000 43 H 10.538443 7.691449 0.000000 44 H 5.900742 4.174122 9.359329 0.000000 45 H 11.715198 9.232238 2.257335 10.079545 0.000000 46 H 8.547431 8.027585 4.805932 7.453385 4.302943 47 H 13.267463 11.112660 4.708281 11.231237 2.452842 48 H 10.589545 10.154140 6.355298 8.962341 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690292 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1925485943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1376 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1637 723. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000649 -0.000003361 -0.000002408 2 9 0.000000447 -0.000002887 -0.000000810 3 9 -0.000000107 0.000000834 -0.000000216 4 8 -0.000000265 0.000001568 0.000000675 5 7 -0.000000190 -0.000001283 0.000003252 6 7 0.000000126 -0.000000120 -0.000001456 7 7 -0.000000488 0.000000272 0.000004151 8 7 -0.000000432 -0.000001552 0.000005826 9 7 -0.000000472 0.000003482 0.000000029 10 6 -0.000000047 -0.000000085 0.000000071 11 6 0.000000301 -0.000000516 -0.000001812 12 6 0.000000054 -0.000001626 0.000001437 13 6 -0.000000039 0.000000171 0.000000014 14 6 0.000000207 0.000001135 -0.000003127 15 6 0.000000331 -0.000001104 -0.000001867 16 6 0.000000256 -0.000001204 -0.000000483 17 6 -0.000000224 0.000001834 0.000000435 18 6 0.000000352 -0.000001033 -0.000001715 19 6 0.000000198 -0.000001062 -0.000000489 20 6 -0.000000274 0.000002096 0.000000279 21 6 -0.000000215 -0.000002296 0.000004271 22 6 0.000000601 -0.000002804 -0.000002122 23 6 -0.000000086 0.000000617 -0.000000122 24 6 0.000000180 -0.000000090 -0.000001317 25 6 -0.000000656 0.000000070 0.000005654 26 6 0.000000222 -0.000000958 -0.000001539 27 6 -0.000000132 0.000001704 -0.000000695 28 6 0.000000128 -0.000000054 -0.000001141 29 6 -0.000000354 0.000002643 -0.000000427 30 6 -0.000000189 0.000001751 -0.000000593 31 6 -0.000000177 0.000002769 -0.000000328 32 1 0.000000473 -0.000001620 -0.000002328 33 1 0.000000034 -0.000001651 0.000001557 34 1 0.000000248 -0.000002886 0.000001001 35 1 0.000000019 0.000002247 -0.000002722 36 1 0.000000168 0.000001527 -0.000003221 37 1 0.000000411 0.000000726 -0.000004514 38 1 -0.000000428 0.000001631 0.000001954 39 1 -0.000000456 0.000002957 0.000000698 40 1 0.000000362 -0.000002192 -0.000000858 41 1 -0.000000490 0.000003381 0.000000580 42 1 0.000000032 -0.000003620 0.000003841 43 1 0.000000762 -0.000003836 -0.000002290 44 1 -0.000000880 0.000001066 0.000006715 45 1 0.000000501 -0.000002352 -0.000001923 46 1 -0.000000223 0.000002381 -0.000000592 47 1 0.000000253 -0.000000711 -0.000001332 48 1 -0.000000493 0.000004042 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006715 RMS 0.000001828 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 0.000000017 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 21 57 DE= -7.28D-12 DEPred=-1.19D-11 R= 6.11D-01 Trust test= 6.11D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00237 0.00284 0.00322 0.00525 Eigenvalues --- 0.00707 0.00963 0.01408 0.01425 0.01476 Eigenvalues --- 0.01739 0.01753 0.01908 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02121 0.02131 Eigenvalues --- 0.02132 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02270 0.02403 Eigenvalues --- 0.02445 0.02601 0.02927 0.03759 0.04428 Eigenvalues --- 0.04788 0.04909 0.05318 0.05503 0.05595 Eigenvalues --- 0.05621 0.05819 0.05890 0.06499 0.07151 Eigenvalues --- 0.07955 0.08346 0.08385 0.09407 0.12588 Eigenvalues --- 0.14152 0.14892 0.15624 0.15984 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16030 Eigenvalues --- 0.16040 0.16068 0.16138 0.16412 0.17112 Eigenvalues --- 0.17819 0.18865 0.19451 0.20098 0.21980 Eigenvalues --- 0.22438 0.22749 0.22988 0.23956 0.24002 Eigenvalues --- 0.24257 0.24348 0.24862 0.24946 0.24998 Eigenvalues --- 0.25099 0.25585 0.25779 0.26164 0.26361 Eigenvalues --- 0.27586 0.28221 0.28707 0.28916 0.30497 Eigenvalues --- 0.31240 0.31840 0.33373 0.34324 0.34436 Eigenvalues --- 0.34543 0.34669 0.34713 0.34850 0.35121 Eigenvalues --- 0.35342 0.35435 0.35459 0.35538 0.35626 Eigenvalues --- 0.35666 0.35689 0.35761 0.35942 0.36132 Eigenvalues --- 0.36337 0.40730 0.41120 0.41441 0.41532 Eigenvalues --- 0.42108 0.42628 0.43904 0.44295 0.45260 Eigenvalues --- 0.45653 0.46208 0.46298 0.46941 0.47110 Eigenvalues --- 0.47188 0.48147 0.48876 0.49521 0.50686 Eigenvalues --- 0.51317 0.53093 0.53699 0.55027 0.59543 Eigenvalues --- 0.62345 0.63491 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.10440896D-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: 0.63939 0.36061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 -0.00000 -0.00000 0.00000 0.00000 2.57288 R4 2.54978 0.00000 0.00000 -0.00000 0.00000 2.54978 R5 2.67580 -0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 -0.00000 0.00000 -0.00000 1.84892 R7 2.57539 0.00000 0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 0.00000 -0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 -0.00000 0.00000 0.00000 2.54547 R10 2.45674 -0.00000 -0.00000 0.00000 -0.00000 2.45674 R11 2.61753 0.00000 -0.00000 0.00000 -0.00000 2.61753 R12 2.50762 0.00000 0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 -0.00000 -0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 -0.00000 -0.00000 0.00000 -0.00000 2.56828 R15 2.20059 -0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 -0.00000 -0.00000 0.00000 0.00000 2.97107 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05798 -0.00000 -0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 -0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59823 0.00000 -0.00000 0.00000 0.00000 2.59823 R33 2.78599 -0.00000 -0.00000 -0.00000 -0.00000 2.78599 R34 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 0.00000 -0.00000 0.00000 0.00000 2.62414 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65949 -0.00000 -0.00000 -0.00000 -0.00000 2.65949 R41 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R45 2.62404 -0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R47 2.65836 0.00000 -0.00000 0.00000 0.00000 2.65836 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65591 0.00000 -0.00000 0.00000 0.00000 2.65591 R50 2.04941 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0.00642 D25 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D26 0.00598 0.00000 -0.00000 0.00000 0.00000 0.00598 D27 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D28 -0.00790 -0.00000 -0.00000 0.00000 -0.00000 -0.00790 D29 3.13814 0.00000 -0.00000 0.00000 0.00000 3.13814 D30 -0.92797 -0.00000 0.00000 -0.00000 -0.00000 -0.92797 D31 1.24868 -0.00000 0.00000 -0.00000 -0.00000 1.24868 D32 -2.98754 -0.00000 0.00000 -0.00000 -0.00000 -2.98754 D33 -2.99563 0.00000 0.00000 -0.00000 0.00000 -2.99563 D34 -0.81899 0.00000 0.00000 -0.00000 -0.00000 -0.81899 D35 1.22798 0.00000 0.00000 -0.00000 -0.00000 1.22798 D36 1.16632 0.00000 0.00000 -0.00000 -0.00000 1.16632 D37 -2.94022 -0.00000 0.00000 -0.00000 -0.00000 -2.94022 D38 -0.89326 0.00000 0.00000 -0.00000 -0.00000 -0.89326 D39 1.14723 0.00000 -0.00000 0.00000 0.00000 1.14723 D40 -0.93922 0.00000 -0.00000 0.00000 0.00000 -0.93922 D41 -3.03941 -0.00000 -0.00000 0.00000 0.00000 -3.03941 D42 -3.08904 0.00000 -0.00000 0.00000 0.00000 -3.08904 D43 1.10770 0.00000 -0.00000 0.00000 0.00000 1.10770 D44 -0.99249 -0.00000 0.00000 0.00000 0.00000 -0.99249 D45 -0.97842 0.00000 -0.00000 0.00000 0.00000 -0.97842 D46 -3.06487 0.00000 -0.00000 0.00000 0.00000 -3.06487 D47 1.11812 -0.00000 -0.00000 0.00000 0.00000 1.11812 D48 -3.10279 0.00000 0.00000 0.00000 0.00000 -3.10279 D49 0.04313 0.00000 0.00000 0.00000 0.00000 0.04313 D50 1.12319 0.00000 0.00000 -0.00000 0.00000 1.12319 D51 -2.01408 0.00000 0.00000 -0.00000 0.00000 -2.01408 D52 -0.99276 -0.00000 0.00000 -0.00000 0.00000 -0.99276 D53 2.15315 -0.00000 0.00000 -0.00000 0.00000 2.15315 D54 1.12848 0.00000 -0.00000 0.00000 0.00000 1.12848 D55 -0.97684 0.00000 -0.00000 0.00000 0.00000 -0.97684 D56 -3.06312 0.00000 -0.00000 0.00000 0.00000 -3.06312 D57 -1.08214 -0.00000 0.00000 0.00000 0.00000 -1.08214 D58 3.09572 -0.00000 0.00000 0.00000 0.00000 3.09572 D59 1.00944 -0.00000 0.00000 0.00000 0.00000 1.00944 D60 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D61 1.05668 0.00000 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-0.00000 0.00184 D80 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D81 -0.00109 0.00000 -0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D83 3.13294 -0.00000 -0.00000 0.00000 0.00000 3.13294 D84 -0.00729 -0.00000 -0.00000 0.00000 0.00000 -0.00729 D85 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D86 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14041 D87 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D88 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D89 -3.09377 0.00000 0.00002 0.00000 0.00002 -3.09375 D90 0.04834 0.00000 0.00002 0.00000 0.00002 0.04836 D91 0.04909 0.00000 0.00002 0.00000 0.00002 0.04911 D92 -3.09199 0.00000 0.00002 -0.00000 0.00002 -3.09197 D93 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 D99 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D100 3.13819 -0.00000 -0.00000 0.00000 0.00000 3.13819 D101 -3.13930 -0.00000 0.00000 -0.00000 0.00000 -3.13929 D102 0.00580 0.00000 0.00000 -0.00000 0.00000 0.00581 D103 0.00179 -0.00000 0.00000 0.00000 0.00000 0.00179 D104 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D105 3.13977 -0.00000 -0.00000 0.00000 -0.00000 3.13977 D106 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D107 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D108 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D109 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D110 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D111 3.13709 0.00000 -0.00000 -0.00000 -0.00000 3.13708 D112 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00280 D113 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D114 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D115 3.14015 -0.00000 -0.00000 0.00000 -0.00000 3.14015 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D119 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D120 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D121 0.00062 -0.00000 0.00000 -0.00000 0.00000 0.00062 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D124 -0.00052 0.00000 -0.00000 0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.618667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779438 2.571816 2 9 0 -3.577807 -1.140197 1.742699 3 9 0 -7.049390 -1.128026 -1.421136 4 8 0 -0.882506 0.274762 -1.279518 5 7 0 -2.122595 2.064600 0.712719 6 7 0 1.551615 -1.020555 0.240182 7 7 0 -1.799607 2.771090 -0.407049 8 7 0 -3.447862 3.818558 0.735150 9 7 0 8.668357 0.996701 -1.656961 10 6 0 -1.573772 -0.217354 -0.145963 11 6 0 -0.893148 -1.575372 0.259530 12 6 0 -1.443530 0.809641 1.014986 13 6 0 -3.058534 -0.466846 -0.481550 14 6 0 -0.817722 -2.546396 -0.933242 15 6 0 0.479934 -1.401384 0.869943 16 6 0 -3.987575 -0.911352 0.464645 17 6 0 -3.547674 -0.258876 -1.777340 18 6 0 2.666124 -0.992170 1.062172 19 6 0 -5.327018 -1.141142 0.183693 20 6 0 -4.884568 -0.475344 -2.111665 21 6 0 -3.105484 2.705695 1.374040 22 6 0 2.426392 -1.373051 2.361355 23 6 0 -5.751934 -0.913075 -1.119507 24 6 0 3.961223 -0.571640 0.497039 25 6 0 -2.625623 3.807886 -0.346928 26 6 0 5.140519 -0.575991 1.265055 27 6 0 4.033287 -0.152213 -0.843773 28 6 0 6.350561 -0.174296 0.717567 29 6 0 5.238585 0.251454 -1.402758 30 6 0 6.408769 0.243748 -0.624364 31 6 0 7.654732 0.658810 -1.193861 32 1 0 -1.532601 -2.017239 1.027995 33 1 0 -0.385134 1.023937 1.175858 34 1 0 -1.874894 0.421371 1.936491 35 1 0 -0.168853 -2.144768 -1.712541 36 1 0 -1.810796 -2.717770 -1.355440 37 1 0 -0.414506 -3.508060 -0.604931 38 1 0 -1.073012 1.232079 -1.346819 39 1 0 -2.850952 0.074853 -2.536437 40 1 0 -6.007258 -1.483914 0.953543 41 1 0 -5.250436 -0.310839 -3.118514 42 1 0 -3.527340 2.336518 2.297989 43 1 0 3.115916 -1.435729 3.190017 44 1 0 -2.627043 4.576908 -1.106921 45 1 0 5.119649 -0.898334 2.300171 46 1 0 3.128898 -0.146522 -1.439750 47 1 0 7.251687 -0.183207 1.320661 48 1 0 5.280136 0.573303 -2.437569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466623 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665273 4.289587 6.326004 0.000000 5 N 5.154371 3.667318 6.246559 2.951330 0.000000 6 N 2.575295 5.346292 8.760639 3.148377 4.820922 7 N 6.012904 4.804329 6.617530 2.798916 1.362839 8 N 7.242510 5.061748 6.487623 4.816474 2.198455 9 N 9.384148 12.887690 15.862460 9.585543 11.099569 10 C 3.910681 2.904280 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741918 2.981035 6.412090 2.421899 1.458567 13 C 5.065636 2.381245 4.152940 2.433482 2.951352 14 C 3.921317 4.093425 6.409641 2.843068 5.066869 15 C 1.766412 4.158748 7.874927 3.047276 4.337155 16 C 5.270189 1.361507 3.602475 3.753722 3.520793 17 C 6.310400 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028782 4.436373 5.691905 19 C 6.573872 2.343126 2.354190 4.888708 4.563439 20 C 7.452943 4.123806 2.364165 4.155915 4.696484 21 C 6.043757 3.892286 6.169669 4.229945 1.347004 22 C 1.723862 6.040477 10.205768 5.188453 5.935379 23 C 7.539158 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662370 11.190288 5.228218 6.633937 25 C 7.157473 5.454972 6.714675 4.048598 2.101175 26 C 4.722968 8.749610 12.494568 6.593593 7.747943 27 C 4.999981 8.099056 11.140525 4.953504 6.725460 28 C 6.100823 10.027779 13.603026 7.517131 8.763963 29 C 6.319825 9.463581 12.365178 6.122376 7.870814 30 C 6.794695 10.356157 13.551333 7.320715 8.825387 31 C 8.222057 11.748607 14.814035 8.546301 10.060190 32 H 2.777785 2.337279 6.101139 3.316702 4.136291 33 H 3.336017 3.898454 7.469111 2.614864 2.077558 34 H 3.494711 2.318612 6.360007 3.368834 2.063777 35 H 4.400013 4.956693 6.961355 2.559480 5.236198 36 H 4.789090 3.899940 5.474894 3.134125 5.219729 37 H 3.803899 4.596152 7.095944 3.870896 5.975643 38 H 5.272663 4.631070 6.425940 0.978405 2.456911 39 H 6.527122 4.507291 4.507516 2.344054 3.878996 40 H 6.968596 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486751 42 H 5.952731 3.521142 6.183832 4.903523 2.135492 43 H 2.455604 6.854779 11.166506 6.236177 6.769882 44 H 8.089378 6.458295 7.225105 4.645606 3.142809 45 H 4.451789 8.718659 12.727387 7.086338 7.984301 46 H 4.934570 7.489677 10.225519 4.036646 6.091006 47 H 6.796940 10.879885 14.592153 8.551945 9.659161 48 H 7.142920 9.943535 12.487789 6.277608 8.182219 6 7 8 9 10 6 N 0.000000 7 N 5.101585 0.000000 8 N 6.975440 2.262421 0.000000 9 N 7.636524 10.690604 12.668379 0.000000 10 C 3.249967 3.008316 4.536205 10.423927 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594556 2.448726 3.626187 10.460620 1.555469 13 C 4.699038 3.474864 4.471758 11.876175 1.542524 14 C 3.052682 5.432921 7.086170 10.151995 2.572131 15 C 1.300049 4.923063 6.534029 8.898670 2.579089 16 C 5.544811 4.371206 4.768282 12.973608 2.584747 17 C 5.536542 3.756878 4.790410 12.280977 2.561133 18 C 1.385137 6.021918 7.786582 6.883030 4.476232 19 C 6.879922 5.300676 5.332350 14.276867 3.879293 20 C 6.874074 4.791872 5.348464 13.640215 3.859004 21 C 6.071173 2.209495 1.328106 12.277254 3.633286 22 C 2.321392 6.534296 8.006510 7.792607 4.860411 23 C 7.429814 5.449914 5.580040 14.556129 4.346131 24 C 2.464491 6.721487 8.615398 5.408929 5.583471 25 C 6.411541 1.326975 1.359074 11.712085 4.165253 26 C 3.758755 7.884430 9.661943 4.843262 6.870320 27 C 2.843884 6.539043 8.615545 4.844084 5.650690 28 C 4.896319 8.738724 10.580750 3.518778 7.971361 29 C 4.232140 7.541628 9.630640 3.518998 6.943164 30 C 5.092922 8.591398 10.572640 2.595946 8.010146 31 C 6.490362 9.719328 11.703533 1.164503 9.329044 32 H 3.335628 5.005871 6.149025 10.970523 2.149293 33 H 2.967564 2.749341 4.169464 9.486375 2.168151 34 H 4.086266 3.319493 3.931708 11.153656 2.198922 35 H 2.834959 5.341285 7.232174 9.379137 2.853575 36 H 4.090520 5.570203 7.055079 11.122089 2.787669 37 H 3.281391 6.433148 8.042163 10.193039 3.518991 38 H 3.805469 1.944135 4.082202 9.749147 1.947734 39 H 5.319034 3.592953 5.007485 11.589554 2.725975 40 H 7.606585 6.136823 5.891893 15.110985 4.740135 41 H 7.619214 5.362699 5.928904 14.056265 4.728916 42 H 6.426530 3.239004 2.155278 12.890763 4.038761 43 H 3.364660 7.402606 8.758829 7.761413 5.882719 44 H 7.113892 2.106051 2.154545 11.861977 5.001776 45 H 4.121815 8.286725 9.904574 5.642994 7.158854 46 H 2.464535 5.819716 7.981592 5.660366 4.877910 47 H 5.861691 9.676713 11.438413 3.502195 8.946558 48 H 4.859281 7.686094 9.837468 3.502664 7.269984 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830852 4.512541 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487539 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853457 5.853149 20 C 4.771170 4.823679 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675655 6.175910 5.475165 22 C 3.934203 4.642537 6.244015 4.770260 2.452308 23 C 5.093936 5.107461 2.803661 5.200854 6.559919 24 C 4.962743 5.602461 7.088414 5.365042 3.598181 25 C 5.687594 3.498804 4.298706 6.632433 6.185608 26 C 6.197982 6.732920 8.383735 6.649484 4.749573 27 C 5.245229 5.863078 7.108033 5.410398 4.138064 28 C 7.392167 7.861581 9.489707 7.728927 5.999435 29 C 6.610495 7.127954 8.378947 6.687844 5.526464 30 C 7.576837 8.041536 9.495007 7.752579 6.331706 31 C 8.953780 9.363768 10.795766 9.062215 7.744767 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163095 35 H 2.176667 4.218144 3.561041 1.090707 2.764555 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791262 3.890161 2.135203 3.684454 4.987735 40 H 5.161796 5.108011 3.433496 5.623177 6.488255 41 H 5.656516 5.730081 3.432543 5.424212 7.066414 42 H 5.137817 2.884391 3.975483 6.451801 5.662991 43 H 4.967882 5.528200 7.248653 5.805890 3.511741 44 H 6.536370 4.482800 5.100660 7.351548 7.021486 45 H 6.385634 6.902477 8.649093 6.958695 4.881144 46 H 4.594129 5.277033 6.269375 4.646693 3.731805 47 H 8.330815 8.757054 10.470390 8.705177 6.895197 48 H 7.071110 7.561990 8.627940 7.012802 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871087 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832508 4.349185 6.861700 4.598945 5.043242 22 C 6.704449 7.352527 1.374925 8.056759 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956120 7.852017 1.474281 9.310959 9.222941 25 C 4.978431 4.408493 7.282080 5.663212 5.153949 26 C 9.169254 9.210941 2.517339 10.538410 10.578977 27 C 8.162260 7.638973 2.491444 9.468315 9.013330 28 C 10.367462 10.208172 3.789822 11.729692 11.589794 29 C 9.484795 8.809035 3.773598 10.774420 10.173938 30 C 10.516851 10.035574 4.287108 11.844812 11.413528 31 C 11.864205 11.255066 5.718535 13.178139 12.623895 32 H 2.750863 3.875857 4.322178 3.984720 4.844645 33 H 4.150753 4.513164 3.658933 5.485816 5.770664 34 H 2.899294 4.129585 4.835636 4.175034 5.123457 35 H 4.565532 3.870041 4.130933 5.586559 5.018391 36 H 3.363662 3.039886 5.372649 4.149519 3.879230 37 H 4.544634 4.663527 4.312681 5.509719 5.607947 38 H 4.046032 2.921001 4.973094 5.105997 4.245968 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874016 8.687989 1.082999 3.416599 41 H 3.846357 2.168142 8.978544 3.405853 1.083820 42 H 3.757875 4.831645 7.139075 4.450079 5.403118 43 H 7.626415 8.394228 2.219636 8.967046 9.645617 44 H 5.868719 4.968081 7.983559 6.453808 5.624160 45 H 9.290363 9.599869 2.749769 10.661674 10.942009 46 H 7.406475 6.686046 2.681212 8.667604 8.048306 47 H 11.295308 11.235192 4.663543 12.666261 12.615661 48 H 9.824333 8.891494 4.640254 11.059931 10.223850 21 22 23 24 25 21 C 0.000000 22 C 6.943530 0.000000 23 C 5.130007 8.900168 0.000000 24 C 7.838904 2.544336 9.852676 0.000000 25 C 2.099242 7.726561 5.714733 7.954814 0.000000 26 C 8.875692 3.033754 11.155505 1.407340 9.062551 27 C 8.003024 3.787533 9.818631 1.406729 7.763397 28 C 9.906669 4.420199 12.263402 2.432170 9.877388 29 C 9.130027 4.971518 11.055671 2.432768 8.695330 30 C 10.028749 5.233344 12.225633 2.812984 9.715981 31 C 11.250161 6.641052 13.498706 4.244427 10.785160 32 H 4.989972 4.226872 4.861452 5.705592 6.084175 33 H 3.204355 3.880159 6.150062 4.679475 3.884461 34 H 2.654966 4.679905 5.113835 6.092484 4.152840 35 H 6.455833 4.891572 5.748004 4.941104 6.582910 36 H 6.208080 5.794532 4.341101 6.430689 6.653212 37 H 7.054675 4.629019 5.957086 5.383671 7.647134 38 H 3.702102 5.725651 5.152249 5.656566 3.169411 39 H 4.719952 7.344055 3.376299 7.485029 4.333619 40 H 5.113700 8.551063 2.165314 10.020542 6.413253 41 H 5.820939 9.491624 2.147142 9.899237 5.615623 42 H 1.080711 7.015115 5.214207 8.232824 3.158100 43 H 7.691228 1.079839 9.873395 2.951835 8.542292 44 H 3.144123 8.542140 6.317041 8.513841 1.081197 45 H 9.027710 2.735458 11.396742 2.167940 9.441656 46 H 7.410808 4.055403 8.919604 2.150498 7.067256 47 H 10.752656 5.077623 13.250710 3.414145 10.782900 48 H 9.454845 5.912853 11.209514 3.415018 8.793995 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831099 6.161246 8.101669 7.543506 8.420671 33 H 5.753309 4.998469 6.856776 6.234758 7.071535 34 H 7.117694 6.554805 8.336588 7.860091 8.672289 35 H 6.286221 4.731070 7.231248 5.922688 7.081967 36 H 7.731429 6.402906 8.796270 7.649334 8.767344 37 H 6.553791 5.576883 7.656965 6.835782 7.786753 38 H 6.978465 5.314472 7.832562 6.387567 7.581279 39 H 8.873474 7.092913 9.763117 8.170497 9.456584 40 H 11.189025 10.286706 12.429259 11.620354 12.634569 41 H 11.280865 9.559661 12.219545 10.643286 11.935887 42 H 9.202252 8.557309 10.313818 9.740865 10.566271 43 H 2.922952 4.331333 4.262294 5.333469 5.311594 44 H 9.618403 8.172750 10.319887 8.981380 10.032698 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389776 3.253813 0.000000 34 H 10.033407 2.624757 1.777929 0.000000 35 H 8.326919 3.063757 4.293055 4.776094 0.000000 36 H 10.051052 2.499780 4.737126 4.549190 1.775339 37 H 9.100674 2.477726 4.869401 4.902243 1.773615 38 H 8.747889 4.050806 2.623052 3.475685 3.514876 39 H 10.607211 4.338211 4.556551 4.591280 3.577594 40 H 13.994734 4.506943 6.160115 4.655398 6.452263 41 H 13.083878 5.824743 6.625286 6.122376 5.582341 42 H 11.834123 4.954500 3.585457 2.555200 6.888084 43 H 6.648785 5.159574 4.729075 5.470679 5.943696 44 H 11.003362 7.017011 4.781301 5.205437 7.182646 45 H 4.589075 6.864605 5.938168 7.127237 6.754532 46 H 4.603499 5.596331 4.534292 6.062957 3.865562 47 H 2.682211 8.978477 7.732995 9.167292 8.253027 48 H 2.681945 8.070590 6.734628 8.387488 6.132297 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205530 4.743864 2.432166 0.000000 40 H 4.946119 6.148567 6.084000 4.957014 0.000000 41 H 4.553336 6.318744 4.792740 2.499019 4.304710 42 H 6.468377 7.230198 4.530798 5.379991 4.749023 43 H 6.824757 5.582120 6.726604 8.407000 9.393425 44 H 7.344410 8.397263 3.696004 4.728863 7.239124 45 H 8.043936 6.773268 7.495882 9.373918 11.223384 46 H 5.569471 4.955056 4.423260 6.083612 9.538648 47 H 9.783360 8.575143 8.855456 10.816983 13.327650 48 H 7.891989 7.241895 6.479678 8.146952 11.963990 41 42 43 44 45 41 H 0.000000 42 H 6.270251 0.000000 43 H 10.538443 7.691451 0.000000 44 H 5.900742 4.174122 9.359331 0.000000 45 H 11.715201 9.232263 2.257336 10.079573 0.000000 46 H 8.547425 8.027558 4.805931 7.453350 4.302943 47 H 13.267465 11.112678 4.708281 11.231259 2.452842 48 H 10.589539 10.154116 6.355296 8.962308 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690292 0.0620680 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1926623647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2322 1706. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1637 723. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003348 -0.000002396 2 9 0.000000453 -0.000002892 -0.000000790 3 9 -0.000000070 0.000000838 -0.000000207 4 8 -0.000000251 0.000001568 0.000000646 5 7 -0.000000193 -0.000001259 0.000003234 6 7 0.000000177 -0.000000112 -0.000001515 7 7 -0.000000495 0.000000256 0.000004140 8 7 -0.000000457 -0.000001534 0.000005843 9 7 -0.000000407 0.000003501 -0.000000001 10 6 -0.000000021 -0.000000062 0.000000087 11 6 0.000000269 -0.000000498 -0.000001848 12 6 0.000000039 -0.000001603 0.000001468 13 6 -0.000000010 0.000000175 0.000000016 14 6 0.000000208 0.000001114 -0.000003143 15 6 0.000000339 -0.000001121 -0.000001822 16 6 0.000000190 -0.000001239 -0.000000441 17 6 -0.000000276 0.000001834 0.000000363 18 6 0.000000308 -0.000001041 -0.000001625 19 6 0.000000178 -0.000001059 -0.000000525 20 6 -0.000000299 0.000002085 0.000000309 21 6 -0.000000202 -0.000002325 0.000004289 22 6 0.000000588 -0.000002832 -0.000002120 23 6 -0.000000064 0.000000629 -0.000000132 24 6 0.000000159 -0.000000098 -0.000001299 25 6 -0.000000615 0.000000045 0.000005652 26 6 0.000000308 -0.000000938 -0.000001509 27 6 -0.000000104 0.000001722 -0.000000781 28 6 0.000000142 -0.000000002 -0.000001254 29 6 -0.000000205 0.000002636 -0.000000377 30 6 -0.000000118 0.000001781 -0.000000634 31 6 -0.000000461 0.000002675 -0.000000201 32 1 0.000000454 -0.000001622 -0.000002321 33 1 0.000000032 -0.000001649 0.000001559 34 1 0.000000246 -0.000002890 0.000001011 35 1 0.000000023 0.000002254 -0.000002724 36 1 0.000000164 0.000001528 -0.000003219 37 1 0.000000410 0.000000731 -0.000004511 38 1 -0.000000421 0.000001631 0.000001949 39 1 -0.000000451 0.000002958 0.000000699 40 1 0.000000372 -0.000002191 -0.000000860 41 1 -0.000000484 0.000003383 0.000000589 42 1 0.000000027 -0.000003623 0.000003845 43 1 0.000000731 -0.000003835 -0.000002320 44 1 -0.000000881 0.000001078 0.000006701 45 1 0.000000503 -0.000002329 -0.000001919 46 1 -0.000000238 0.000002365 -0.000000600 47 1 0.000000217 -0.000000700 -0.000001329 48 1 -0.000000509 0.000004017 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 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 0.000000140 RMS 0.000000019 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 21 58 DE= 2.27D-12 DEPred=-2.62D-12 R=-8.68D-01 Trust test=-8.68D-01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00238 0.00291 0.00333 0.00529 Eigenvalues --- 0.00706 0.00964 0.01410 0.01418 0.01474 Eigenvalues --- 0.01741 0.01751 0.01907 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02105 0.02121 0.02131 Eigenvalues --- 0.02132 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02270 0.02405 Eigenvalues --- 0.02445 0.02608 0.02926 0.03757 0.04516 Eigenvalues --- 0.04792 0.04925 0.05322 0.05505 0.05618 Eigenvalues --- 0.05622 0.05828 0.05889 0.06509 0.07151 Eigenvalues --- 0.07931 0.08354 0.08388 0.09408 0.12623 Eigenvalues --- 0.14177 0.14956 0.15683 0.15984 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16030 Eigenvalues --- 0.16039 0.16071 0.16136 0.16428 0.17107 Eigenvalues --- 0.17816 0.18883 0.19526 0.20117 0.21986 Eigenvalues --- 0.22440 0.22760 0.23048 0.23983 0.24022 Eigenvalues --- 0.24258 0.24353 0.24862 0.24967 0.25001 Eigenvalues --- 0.25102 0.25586 0.25782 0.26173 0.26375 Eigenvalues --- 0.27619 0.28216 0.28750 0.28930 0.30607 Eigenvalues --- 0.31354 0.31829 0.33109 0.34339 0.34436 Eigenvalues --- 0.34543 0.34657 0.34718 0.34854 0.35128 Eigenvalues --- 0.35354 0.35435 0.35460 0.35538 0.35627 Eigenvalues --- 0.35666 0.35695 0.35748 0.35950 0.36129 Eigenvalues --- 0.36255 0.40730 0.41104 0.41441 0.41660 Eigenvalues --- 0.42118 0.42635 0.43899 0.44316 0.45235 Eigenvalues --- 0.45660 0.46235 0.46321 0.46927 0.47108 Eigenvalues --- 0.47195 0.48161 0.48855 0.49549 0.50830 Eigenvalues --- 0.51331 0.53143 0.53711 0.55045 0.59537 Eigenvalues --- 0.62191 0.63523 1.25652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.98860854D-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: 0.32566 0.67434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 -0.00000 -0.00000 0.00000 -0.00000 3.25763 R3 2.57288 0.00000 -0.00000 0.00000 0.00000 2.57288 R4 2.54978 -0.00000 -0.00000 0.00000 0.00000 2.54978 R5 2.67580 0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 0.00000 -0.00000 0.00000 1.84892 R7 2.57539 -0.00000 0.00000 0.00000 0.00000 2.57539 R8 2.75629 -0.00000 -0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 -0.00000 0.00000 0.00000 2.54547 R10 2.45674 0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 0.00000 0.00000 0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 0.00000 0.00000 -0.00000 0.00000 2.56828 R15 2.20059 0.00000 0.00000 -0.00000 0.00000 2.20059 R16 2.97107 -0.00000 -0.00000 0.00000 -0.00000 2.97107 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 0.00000 0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 0.00000 0.00000 -0.00000 0.00000 2.05798 R24 2.64291 0.00000 0.00000 -0.00000 -0.00000 2.64291 R25 2.64669 0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06114 0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 -0.00000 0.00000 0.00000 2.63610 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59823 0.00000 -0.00000 0.00000 0.00000 2.59823 R33 2.78599 0.00000 0.00000 -0.00000 0.00000 2.78599 R34 2.62590 -0.00000 -0.00000 0.00000 0.00000 2.62590 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62414 -0.00000 -0.00000 0.00000 0.00000 2.62414 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65949 0.00000 0.00000 -0.00000 0.00000 2.65949 R41 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R42 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62210 -0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62403 R46 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 -0.00000 -0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65591 -0.00000 -0.00000 0.00000 -0.00000 2.65591 R50 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R51 2.70503 -0.00000 -0.00000 0.00000 -0.00000 2.70503 A1 1.55797 0.00000 -0.00000 0.00000 0.00000 1.55797 A2 1.87556 0.00000 0.00000 -0.00000 0.00000 1.87556 A3 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A4 1.90667 0.00000 0.00000 0.00000 0.00000 1.90667 A5 2.27507 -0.00000 -0.00000 -0.00000 -0.00000 2.27507 A6 1.96256 0.00000 0.00000 0.00000 0.00000 1.96256 A7 1.79290 -0.00000 -0.00000 -0.00000 -0.00000 1.79290 A8 1.79309 0.00000 -0.00000 0.00000 0.00000 1.79309 A9 1.87059 0.00000 -0.00000 0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91038 0.00000 -0.00000 0.00000 0.00000 1.91038 A14 1.92811 0.00000 -0.00000 0.00000 0.00000 1.92811 A15 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A16 1.97978 -0.00000 0.00000 -0.00000 -0.00000 1.97978 A17 1.85173 -0.00000 -0.00000 0.00000 -0.00000 1.85173 A18 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A19 1.89475 -0.00000 -0.00000 0.00000 -0.00000 1.89475 A20 1.86903 0.00000 -0.00000 0.00000 -0.00000 1.86903 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88913 -0.00000 -0.00000 -0.00000 -0.00000 1.88913 A23 1.87308 -0.00000 -0.00000 -0.00000 -0.00000 1.87308 A24 1.89731 -0.00000 0.00000 -0.00000 0.00000 1.89731 A25 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A26 1.90634 0.00000 -0.00000 0.00000 0.00000 1.90634 A27 2.14555 0.00000 -0.00000 -0.00000 -0.00000 2.14555 A28 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A29 2.02766 -0.00000 -0.00000 -0.00000 -0.00000 2.02766 A30 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A31 1.93231 0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91786 0.00000 -0.00000 0.00000 0.00000 1.91786 A33 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A34 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.968017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779439 2.571814 2 9 0 -3.577807 -1.140200 1.742697 3 9 0 -7.049390 -1.128024 -1.421137 4 8 0 -0.882506 0.274765 -1.279518 5 7 0 -2.122595 2.064599 0.712723 6 7 0 1.551615 -1.020555 0.240181 7 7 0 -1.799608 2.771091 -0.407045 8 7 0 -3.447863 3.818557 0.735156 9 7 0 8.668359 0.996697 -1.656962 10 6 0 -1.573773 -0.217353 -0.145963 11 6 0 -0.893148 -1.575372 0.259528 12 6 0 -1.443531 0.809640 1.014988 13 6 0 -3.058534 -0.466846 -0.481550 14 6 0 -0.817721 -2.546394 -0.933246 15 6 0 0.479934 -1.401384 0.869941 16 6 0 -3.987575 -0.911353 0.464644 17 6 0 -3.547675 -0.258873 -1.777340 18 6 0 2.666124 -0.992170 1.062171 19 6 0 -5.327018 -1.141142 0.183692 20 6 0 -4.884569 -0.475341 -2.111665 21 6 0 -3.105485 2.705694 1.374045 22 6 0 2.426391 -1.373051 2.361354 23 6 0 -5.751935 -0.913074 -1.119508 24 6 0 3.961224 -0.571640 0.497038 25 6 0 -2.625625 3.807886 -0.346921 26 6 0 5.140516 -0.575976 1.265060 27 6 0 4.033291 -0.152229 -0.843778 28 6 0 6.350558 -0.174282 0.717572 29 6 0 5.238589 0.251436 -1.402763 30 6 0 6.408770 0.243746 -0.624365 31 6 0 7.654734 0.658807 -1.193862 32 1 0 -1.532600 -2.017240 1.027992 33 1 0 -0.385134 1.023936 1.175860 34 1 0 -1.874894 0.421368 1.936492 35 1 0 -0.168853 -2.144765 -1.712544 36 1 0 -1.810796 -2.717768 -1.355444 37 1 0 -0.414506 -3.508058 -0.604936 38 1 0 -1.073013 1.232081 -1.346817 39 1 0 -2.850952 0.074857 -2.536437 40 1 0 -6.007258 -1.483916 0.953542 41 1 0 -5.250436 -0.310834 -3.118513 42 1 0 -3.527340 2.336515 2.297993 43 1 0 3.115915 -1.435731 3.190016 44 1 0 -2.627045 4.576910 -1.106914 45 1 0 5.119643 -0.898305 2.300179 46 1 0 3.128904 -0.146549 -1.439760 47 1 0 7.251682 -0.183181 1.320669 48 1 0 5.280144 0.573273 -2.437578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466623 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665272 4.289587 6.326004 0.000000 5 N 5.154369 3.667319 6.246559 2.951330 0.000000 6 N 2.575295 5.346292 8.760639 3.148378 4.820922 7 N 6.012902 4.804329 6.617529 2.798916 1.362839 8 N 7.242508 5.061748 6.487624 4.816474 2.198455 9 N 9.384148 12.887691 15.862461 9.585545 11.099573 10 C 3.910680 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741916 2.981035 6.412090 2.421899 1.458567 13 C 5.065636 2.381245 4.152940 2.433482 2.951352 14 C 3.921318 4.093425 6.409641 2.843068 5.066869 15 C 1.766412 4.158748 7.874927 3.047276 4.337155 16 C 5.270188 1.361507 3.602475 3.753722 3.520793 17 C 6.310400 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028782 4.436373 5.691905 19 C 6.573871 2.343126 2.354190 4.888708 4.563439 20 C 7.452943 4.123806 2.364165 4.155916 4.696484 21 C 6.043755 3.892286 6.169669 4.229946 1.347004 22 C 1.723862 6.040476 10.205768 5.188453 5.935377 23 C 7.539158 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662370 11.190289 5.228218 6.633938 25 C 7.157472 5.454972 6.714674 4.048598 2.101175 26 C 4.722968 8.749608 12.494567 6.593590 7.747935 27 C 4.999981 8.099059 11.140527 4.953510 6.725471 28 C 6.100823 10.027777 13.603026 7.517129 8.763957 29 C 6.319826 9.463584 12.365180 6.122381 7.870825 30 C 6.794695 10.356158 13.551334 7.320717 8.825390 31 C 8.222057 11.748607 14.814036 8.546303 10.060193 32 H 2.777785 2.337279 6.101139 3.316701 4.136291 33 H 3.336015 3.898454 7.469111 2.614864 2.077558 34 H 3.494709 2.318613 6.360007 3.368834 2.063777 35 H 4.400014 4.956693 6.961355 2.559480 5.236198 36 H 4.789091 3.899939 5.474894 3.134125 5.219728 37 H 3.803900 4.596151 7.095944 3.870896 5.975643 38 H 5.272662 4.631070 6.425939 0.978405 2.456911 39 H 6.527122 4.507291 4.507516 2.344054 3.878996 40 H 6.968596 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486751 42 H 5.952729 3.521143 6.183833 4.903523 2.135492 43 H 2.455604 6.854779 11.166505 6.236177 6.769881 44 H 8.089377 6.458295 7.225105 4.645606 3.142809 45 H 4.451789 8.718654 12.727384 7.086333 7.984286 46 H 4.934571 7.489683 10.225522 4.036657 6.091027 47 H 6.796940 10.879882 14.592152 8.551942 9.659151 48 H 7.142920 9.943540 12.487792 6.277616 8.182237 6 7 8 9 10 6 N 0.000000 7 N 5.101586 0.000000 8 N 6.975441 2.262421 0.000000 9 N 7.636524 10.690608 12.668384 0.000000 10 C 3.249967 3.008316 4.536205 10.423929 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594556 2.448726 3.626187 10.460622 1.555469 13 C 4.699038 3.474864 4.471758 11.876176 1.542524 14 C 3.052682 5.432921 7.086170 10.151994 2.572131 15 C 1.300049 4.923063 6.534029 8.898670 2.579089 16 C 5.544811 4.371205 4.768282 12.973609 2.584747 17 C 5.536543 3.756877 4.790411 12.280978 2.561133 18 C 1.385137 6.021918 7.786582 6.883030 4.476232 19 C 6.879922 5.300676 5.332350 14.276868 3.879293 20 C 6.874074 4.791872 5.348465 13.640216 3.859004 21 C 6.071174 2.209495 1.328106 12.277258 3.633286 22 C 2.321392 6.534296 8.006508 7.792607 4.860410 23 C 7.429814 5.449913 5.580040 14.556131 4.346131 24 C 2.464491 6.721488 8.615398 5.408929 5.583471 25 C 6.411542 1.326975 1.359074 11.712090 4.165253 26 C 3.758755 7.884422 9.661934 4.843262 6.870318 27 C 2.843884 6.539056 8.615558 4.844084 5.650695 28 C 4.896319 8.738718 10.580743 3.518778 7.971359 29 C 4.232140 7.541640 9.630654 3.518998 6.943168 30 C 5.092922 8.591401 10.572643 2.595946 8.010148 31 C 6.490362 9.719332 11.703537 1.164503 9.329045 32 H 3.335628 5.005870 6.149025 10.970523 2.149293 33 H 2.967564 2.749341 4.169464 9.486378 2.168151 34 H 4.086267 3.319493 3.931708 11.153658 2.198923 35 H 2.834959 5.341285 7.232174 9.379136 2.853575 36 H 4.090520 5.570203 7.055079 11.122089 2.787669 37 H 3.281391 6.433147 8.042163 10.193038 3.518991 38 H 3.805470 1.944136 4.082203 9.749150 1.947734 39 H 5.319035 3.592953 5.007485 11.589555 2.725975 40 H 7.606585 6.136823 5.891893 15.110986 4.740135 41 H 7.619214 5.362699 5.928905 14.056266 4.728916 42 H 6.426530 3.239004 2.155278 12.890766 4.038761 43 H 3.364660 7.402606 8.758828 7.761413 5.882718 44 H 7.113893 2.106051 2.154545 11.861983 5.001776 45 H 4.121815 8.286710 9.904556 5.642994 7.158849 46 H 2.464534 5.819739 7.981616 5.660366 4.877919 47 H 5.861691 9.676703 11.438400 3.502195 8.946554 48 H 4.859281 7.686114 9.837490 3.502664 7.269990 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830852 4.512541 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487539 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853457 5.853149 20 C 4.771170 4.823679 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675655 6.175910 5.475165 22 C 3.934203 4.642536 6.244015 4.770261 2.452308 23 C 5.093936 5.107461 2.803661 5.200854 6.559919 24 C 4.962743 5.602462 7.088414 5.365042 3.598182 25 C 5.687594 3.498804 4.298706 6.632433 6.185608 26 C 6.197983 6.732915 8.383733 6.649488 4.749573 27 C 5.245229 5.863087 7.108036 5.410393 4.138064 28 C 7.392168 7.861576 9.489705 7.728929 5.999436 29 C 6.610495 7.127962 8.378951 6.687840 5.526464 30 C 7.576838 8.041538 9.495008 7.752578 6.331706 31 C 8.953781 9.363770 10.795767 9.062215 7.744767 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163095 35 H 2.176667 4.218144 3.561041 1.090707 2.764555 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791262 3.890161 2.135203 3.684454 4.987735 40 H 5.161796 5.108011 3.433496 5.623176 6.488255 41 H 5.656516 5.730080 3.432543 5.424212 7.066414 42 H 5.137817 2.884391 3.975484 6.451801 5.662991 43 H 4.967882 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100660 7.351548 7.021486 45 H 6.385635 6.902466 8.649089 6.958702 4.881144 46 H 4.594129 5.277049 6.269382 4.646683 3.731805 47 H 8.330815 8.757046 10.470388 8.705182 6.895198 48 H 7.071110 7.562002 8.627945 7.012795 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871087 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832508 4.349185 6.861700 4.598945 5.043242 22 C 6.704449 7.352527 1.374925 8.056758 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956120 7.852017 1.474281 9.310959 9.222941 25 C 4.978430 4.408493 7.282080 5.663212 5.153949 26 C 9.169252 9.210940 2.517339 10.538408 10.578975 27 C 8.162263 7.638976 2.491444 9.468318 9.013333 28 C 10.367461 10.208171 3.789822 11.729691 11.589793 29 C 9.484798 8.809038 3.773598 10.774423 10.173941 30 C 10.516852 10.035575 4.287108 11.844813 11.413529 31 C 11.864206 11.255067 5.718535 13.178140 12.623897 32 H 2.750863 3.875857 4.322178 3.984720 4.844645 33 H 4.150753 4.513164 3.658932 5.485816 5.770664 34 H 2.899294 4.129585 4.835635 4.175034 5.123457 35 H 4.565532 3.870041 4.130934 5.586558 5.018391 36 H 3.363662 3.039886 5.372649 4.149519 3.879230 37 H 4.544634 4.663527 4.312681 5.509719 5.607947 38 H 4.046031 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874016 8.687989 1.082999 3.416599 41 H 3.846357 2.168142 8.978545 3.405853 1.083820 42 H 3.757876 4.831645 7.139075 4.450080 5.403118 43 H 7.626414 8.394228 2.219636 8.967045 9.645617 44 H 5.868719 4.968080 7.983559 6.453808 5.624160 45 H 9.290359 9.599866 2.749769 10.661670 10.942007 46 H 7.406480 6.686051 2.681212 8.667609 8.048311 47 H 11.295305 11.235190 4.663543 12.666259 12.615660 48 H 9.824338 8.891499 4.640254 11.059935 10.223854 21 22 23 24 25 21 C 0.000000 22 C 6.943529 0.000000 23 C 5.130007 8.900168 0.000000 24 C 7.838905 2.544336 9.852677 0.000000 25 C 2.099242 7.726560 5.714732 7.954816 0.000000 26 C 8.875684 3.033754 11.155504 1.407340 9.062542 27 C 8.003036 3.787533 9.818633 1.406729 7.763411 28 C 9.906663 4.420198 12.263401 2.432170 9.877382 29 C 9.130039 4.971518 11.055674 2.432768 8.695344 30 C 10.028752 5.233344 12.225634 2.812984 9.715985 31 C 11.250164 6.641052 13.498707 4.244427 10.785165 32 H 4.989972 4.226872 4.861452 5.705592 6.084175 33 H 3.204355 3.880157 6.150062 4.679476 3.884461 34 H 2.654966 4.679904 5.113835 6.092484 4.152840 35 H 6.455833 4.891572 5.748004 4.941104 6.582910 36 H 6.208080 5.794532 4.341101 6.430689 6.653212 37 H 7.054675 4.629020 5.957086 5.383671 7.647134 38 H 3.702102 5.725651 5.152248 5.656567 3.169411 39 H 4.719952 7.344055 3.376299 7.485029 4.333619 40 H 5.113701 8.551062 2.165314 10.020542 6.413253 41 H 5.820939 9.491624 2.147142 9.899238 5.615623 42 H 1.080711 7.015113 5.214207 8.232824 3.158100 43 H 7.691227 1.079839 9.873395 2.951835 8.542291 44 H 3.144123 8.542139 6.317041 8.513843 1.081197 45 H 9.027693 2.735458 11.396739 2.167940 9.441639 46 H 7.410829 4.055403 8.919609 2.150498 7.067281 47 H 10.752644 5.077622 13.250708 3.414145 10.782888 48 H 9.454864 5.912853 11.209518 3.415018 8.794017 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831100 6.161245 8.101669 7.543506 8.420671 33 H 5.753302 4.998479 6.856771 6.234767 7.071538 34 H 7.117689 6.554813 8.336584 7.860099 8.672291 35 H 6.286225 4.731065 7.231251 5.922684 7.081966 36 H 7.731433 6.402902 8.796273 7.649330 8.767343 37 H 6.553797 5.576875 7.656970 6.835775 7.786752 38 H 6.978461 5.314481 7.832558 6.387575 7.581281 39 H 8.873473 7.092917 9.763116 8.170500 9.456585 40 H 11.189024 10.286709 12.429257 11.620357 12.634570 41 H 11.280864 9.559664 12.219544 10.643289 11.935888 42 H 9.202243 8.557320 10.313811 9.740876 10.566273 43 H 2.922951 4.331334 4.262294 5.333470 5.311594 44 H 9.618394 8.172764 10.319881 8.981395 10.032703 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389779 3.253813 0.000000 34 H 10.033409 2.624757 1.777929 0.000000 35 H 8.326918 3.063757 4.293055 4.776095 0.000000 36 H 10.051051 2.499780 4.737126 4.549190 1.775339 37 H 9.100672 2.477726 4.869402 4.902243 1.773615 38 H 8.747892 4.050806 2.623052 3.475685 3.514876 39 H 10.607212 4.338211 4.556551 4.591280 3.577594 40 H 13.994735 4.506943 6.160115 4.655398 6.452263 41 H 13.083880 5.824743 6.625286 6.122376 5.582341 42 H 11.834126 4.954500 3.585457 2.555200 6.888084 43 H 6.648785 5.159574 4.729074 5.470678 5.943696 44 H 11.003367 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864606 5.938154 7.127226 6.754539 46 H 4.603499 5.596330 4.534311 6.062970 3.865551 47 H 2.682211 8.978477 7.732986 9.167285 8.253032 48 H 2.681945 8.070590 6.734643 8.387499 6.132290 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205530 4.743864 2.432166 0.000000 40 H 4.946119 6.148567 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499019 4.304710 42 H 6.468377 7.230198 4.530798 5.379991 4.749024 43 H 6.824757 5.582121 6.726604 8.407000 9.393425 44 H 7.344409 8.397263 3.696004 4.728863 7.239124 45 H 8.043942 6.773279 7.495873 9.373915 11.223381 46 H 5.569463 4.955041 4.423276 6.083618 9.538653 47 H 9.783365 8.575151 8.855450 10.816981 13.327647 48 H 7.891983 7.241884 6.479691 8.146957 11.963994 41 42 43 44 45 41 H 0.000000 42 H 6.270252 0.000000 43 H 10.538443 7.691449 0.000000 44 H 5.900742 4.174122 9.359330 0.000000 45 H 11.715199 9.232246 2.257335 10.079555 0.000000 46 H 8.547429 8.027577 4.805932 7.453376 4.302943 47 H 13.267464 11.112666 4.708281 11.231246 2.452842 48 H 10.589543 10.154133 6.355297 8.962333 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690292 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1926110465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1648 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1651 1449. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 4 cycles NFock= 4 Conv=0.60D-09 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003351 -0.000002393 2 9 0.000000451 -0.000002889 -0.000000796 3 9 -0.000000074 0.000000839 -0.000000207 4 8 -0.000000260 0.000001570 0.000000647 5 7 -0.000000196 -0.000001277 0.000003240 6 7 0.000000172 -0.000000113 -0.000001495 7 7 -0.000000494 0.000000251 0.000004156 8 7 -0.000000466 -0.000001518 0.000005836 9 7 -0.000000447 0.000003486 0.000000017 10 6 -0.000000015 -0.000000055 0.000000097 11 6 0.000000278 -0.000000501 -0.000001843 12 6 0.000000037 -0.000001597 0.000001457 13 6 -0.000000010 0.000000172 0.000000014 14 6 0.000000211 0.000001113 -0.000003149 15 6 0.000000351 -0.000001116 -0.000001834 16 6 0.000000196 -0.000001235 -0.000000435 17 6 -0.000000273 0.000001837 0.000000366 18 6 0.000000314 -0.000001043 -0.000001657 19 6 0.000000180 -0.000001059 -0.000000520 20 6 -0.000000296 0.000002086 0.000000304 21 6 -0.000000182 -0.000002324 0.000004265 22 6 0.000000593 -0.000002827 -0.000002117 23 6 -0.000000065 0.000000625 -0.000000132 24 6 0.000000154 -0.000000095 -0.000001295 25 6 -0.000000627 0.000000048 0.000005659 26 6 0.000000286 -0.000000947 -0.000001503 27 6 -0.000000131 0.000001711 -0.000000756 28 6 0.000000135 -0.000000033 -0.000001169 29 6 -0.000000281 0.000002641 -0.000000419 30 6 -0.000000153 0.000001771 -0.000000616 31 6 -0.000000298 0.000002730 -0.000000275 32 1 0.000000457 -0.000001624 -0.000002320 33 1 0.000000032 -0.000001654 0.000001560 34 1 0.000000249 -0.000002890 0.000001005 35 1 0.000000019 0.000002251 -0.000002720 36 1 0.000000167 0.000001528 -0.000003217 37 1 0.000000409 0.000000730 -0.000004510 38 1 -0.000000422 0.000001627 0.000001953 39 1 -0.000000449 0.000002958 0.000000699 40 1 0.000000371 -0.000002190 -0.000000860 41 1 -0.000000485 0.000003381 0.000000588 42 1 0.000000024 -0.000003624 0.000003850 43 1 0.000000733 -0.000003833 -0.000002320 44 1 -0.000000880 0.000001079 0.000006699 45 1 0.000000509 -0.000002342 -0.000001935 46 1 -0.000000233 0.000002379 -0.000000596 47 1 0.000000236 -0.000000712 -0.000001333 48 1 -0.000000504 0.000004036 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000014 RMS 0.000000003 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 21 59 DE= -1.18D-11 DEPred=-3.97D-12 R= 2.98D+00 Trust test= 2.98D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00235 0.00271 0.00322 0.00523 Eigenvalues --- 0.00706 0.00964 0.01407 0.01424 0.01475 Eigenvalues --- 0.01743 0.01758 0.01910 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02121 0.02131 Eigenvalues --- 0.02132 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02270 0.02403 Eigenvalues --- 0.02445 0.02606 0.02927 0.03760 0.04462 Eigenvalues --- 0.04793 0.04915 0.05322 0.05504 0.05599 Eigenvalues --- 0.05622 0.05820 0.05890 0.06513 0.07149 Eigenvalues --- 0.07960 0.08348 0.08388 0.09407 0.12577 Eigenvalues --- 0.14150 0.14897 0.15632 0.15985 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16030 Eigenvalues --- 0.16040 0.16069 0.16135 0.16414 0.17111 Eigenvalues --- 0.17815 0.18883 0.19471 0.20089 0.21982 Eigenvalues --- 0.22439 0.22751 0.22994 0.23960 0.24006 Eigenvalues --- 0.24257 0.24350 0.24863 0.24951 0.24997 Eigenvalues --- 0.25102 0.25584 0.25782 0.26172 0.26373 Eigenvalues --- 0.27613 0.28242 0.28739 0.28932 0.30559 Eigenvalues --- 0.31313 0.31857 0.33371 0.34330 0.34437 Eigenvalues --- 0.34544 0.34672 0.34716 0.34852 0.35124 Eigenvalues --- 0.35355 0.35435 0.35459 0.35538 0.35627 Eigenvalues --- 0.35666 0.35692 0.35769 0.35946 0.36136 Eigenvalues --- 0.36328 0.40717 0.41123 0.41436 0.41573 Eigenvalues --- 0.42115 0.42635 0.43914 0.44314 0.45259 Eigenvalues --- 0.45653 0.46222 0.46305 0.46943 0.47109 Eigenvalues --- 0.47191 0.48168 0.48866 0.49549 0.50725 Eigenvalues --- 0.51326 0.53101 0.53696 0.55054 0.59528 Eigenvalues --- 0.62386 0.63502 1.25608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.70691023D-15. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.42567733D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 -0.00000 0.00000 -0.00000 -0.00000 3.33803 R2 3.25763 0.00000 0.00000 0.00000 0.00000 3.25763 R3 2.57288 0.00000 0.00000 0.00000 0.00000 2.57288 R4 2.54978 -0.00000 0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 0.00000 0.00000 0.00000 0.00000 2.67580 R6 1.84892 -0.00000 0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 -0.00000 0.00000 -0.00000 -0.00000 2.57539 R8 2.75629 -0.00000 0.00000 -0.00000 -0.00000 2.75629 R9 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R10 2.45674 -0.00000 0.00000 -0.00000 -0.00000 2.45674 R11 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 0.00000 0.00000 0.00000 0.00000 2.56828 R15 2.20059 -0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 -0.00000 0.00000 -0.00000 -0.00000 2.85857 R21 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 0.00000 -0.00000 -0.00000 2.05798 R24 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59823 0.00000 0.00000 0.00000 0.00000 2.59823 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 -0.00000 0.00000 -0.00000 -0.00000 2.62414 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65949 0.00000 0.00000 0.00000 0.00000 2.65949 R41 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.62403 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R47 2.65836 0.00000 0.00000 -0.00000 -0.00000 2.65836 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70503 0.00000 0.00000 0.00000 0.00000 2.70503 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A3 2.10130 -0.00000 0.00000 0.00000 0.00000 2.10130 A4 1.90667 0.00000 0.00000 0.00000 0.00000 1.90667 A5 2.27507 -0.00000 0.00000 -0.00000 -0.00000 2.27507 A6 1.96256 0.00000 0.00000 0.00000 0.00000 1.96256 A7 1.79290 0.00000 0.00000 0.00000 0.00000 1.79290 A8 1.79309 -0.00000 0.00000 -0.00000 -0.00000 1.79309 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A14 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A15 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A16 1.97978 0.00000 0.00000 0.00000 0.00000 1.97978 A17 1.85173 -0.00000 0.00000 -0.00000 -0.00000 1.85173 A18 1.91839 -0.00000 0.00000 0.00000 0.00000 1.91839 A19 1.89475 0.00000 0.00000 -0.00000 -0.00000 1.89475 A20 1.86903 -0.00000 0.00000 -0.00000 -0.00000 1.86903 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88913 0.00000 0.00000 0.00000 0.00000 1.88913 A23 1.87308 -0.00000 0.00000 -0.00000 -0.00000 1.87308 A24 1.89731 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A25 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A26 1.90634 -0.00000 0.00000 0.00000 0.00000 1.90634 A27 2.14555 -0.00000 0.00000 -0.00000 -0.00000 2.14555 A28 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A33 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A34 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10638 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A38 2.19750 -0.00000 0.00000 0.00000 0.00000 2.19750 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04059 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2.10396 A59 2.25217 0.00000 0.00000 0.00000 0.00000 2.25217 A60 2.06866 -0.00000 0.00000 0.00000 0.00000 2.06866 A61 2.08417 -0.00000 0.00000 -0.00000 -0.00000 2.08417 A62 2.13035 0.00000 0.00000 0.00000 0.00000 2.13035 A63 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A64 2.08911 -0.00000 0.00000 -0.00000 -0.00000 2.08911 A65 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A66 2.00293 -0.00000 0.00000 -0.00000 -0.00000 2.00293 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15709 -0.00000 0.00000 -0.00000 -0.00000 2.15709 A69 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A71 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 A72 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A73 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A74 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A75 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A76 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A79 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A81 2.08921 0.00000 0.00000 -0.00000 -0.00000 2.08921 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09762 -0.00000 0.00000 0.00000 0.00000 2.09762 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D2 3.11224 -0.00000 0.00000 -0.00000 -0.00000 3.11224 D3 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D4 3.13686 0.00000 0.00000 0.00000 0.00000 3.13686 D5 -2.79948 -0.00000 0.00000 -0.00000 -0.00000 -2.79948 D6 -0.72194 -0.00000 0.00000 -0.00000 -0.00000 -0.72194 D7 1.40230 -0.00000 0.00000 -0.00000 -0.00000 1.40230 D8 3.12286 -0.00000 0.00000 -0.00000 -0.00000 3.12286 D9 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D10 -0.98741 0.00000 0.00000 0.00000 0.00000 -0.98741 D11 1.10383 -0.00000 0.00000 -0.00000 -0.00000 1.10383 D12 -3.12387 0.00000 0.00000 0.00000 0.00000 -3.12387 D13 2.13378 0.00000 0.00000 -0.00000 -0.00000 2.13378 D14 -2.05817 -0.00000 0.00000 -0.00000 -0.00000 -2.05817 D15 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D16 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D17 -3.13809 -0.00000 0.00000 -0.00000 -0.00000 -3.13809 D18 -3.12547 0.00000 0.00000 0.00000 0.00000 -3.12547 D19 0.02215 0.00000 0.00000 0.00000 0.00000 0.02215 D20 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D21 -3.11142 0.00000 0.00000 -0.00000 -0.00000 -3.11142 D22 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D23 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D25 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D26 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D27 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D28 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D29 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D30 -0.92797 -0.00000 0.00000 -0.00000 -0.00000 -0.92797 D31 1.24868 -0.00000 0.00000 -0.00000 -0.00000 1.24868 D32 -2.98754 -0.00000 0.00000 -0.00000 -0.00000 -2.98754 D33 -2.99563 0.00000 0.00000 -0.00000 -0.00000 -2.99563 D34 -0.81899 0.00000 0.00000 -0.00000 -0.00000 -0.81899 D35 1.22798 0.00000 0.00000 -0.00000 -0.00000 1.22798 D36 1.16632 -0.00000 0.00000 -0.00000 -0.00000 1.16632 D37 -2.94022 -0.00000 0.00000 -0.00000 -0.00000 -2.94022 D38 -0.89326 -0.00000 0.00000 -0.00000 -0.00000 -0.89326 D39 1.14723 0.00000 0.00000 0.00000 0.00000 1.14723 D40 -0.93922 0.00000 0.00000 0.00000 0.00000 -0.93922 D41 -3.03941 -0.00000 0.00000 0.00000 0.00000 -3.03941 D42 -3.08904 0.00000 0.00000 0.00000 0.00000 -3.08904 D43 1.10770 0.00000 0.00000 0.00000 0.00000 1.10770 D44 -0.99249 -0.00000 0.00000 0.00000 0.00000 -0.99249 D45 -0.97842 -0.00000 0.00000 0.00000 0.00000 -0.97842 D46 -3.06487 -0.00000 0.00000 0.00000 0.00000 -3.06487 D47 1.11812 -0.00000 0.00000 0.00000 0.00000 1.11812 D48 -3.10279 -0.00000 0.00000 -0.00000 -0.00000 -3.10279 D49 0.04313 -0.00000 0.00000 -0.00000 -0.00000 0.04313 D50 1.12319 0.00000 0.00000 0.00000 0.00000 1.12319 D51 -2.01408 0.00000 0.00000 0.00000 0.00000 -2.01408 D52 -0.99276 -0.00000 0.00000 -0.00000 -0.00000 -0.99276 D53 2.15315 -0.00000 0.00000 0.00000 0.00000 2.15315 D54 1.12848 0.00000 0.00000 -0.00000 -0.00000 1.12848 D55 -0.97684 0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06312 0.00000 0.00000 -0.00000 -0.00000 -3.06312 D57 -1.08214 -0.00000 0.00000 -0.00000 -0.00000 -1.08214 D58 3.09572 -0.00000 0.00000 -0.00000 -0.00000 3.09572 D59 1.00944 -0.00000 0.00000 -0.00000 -0.00000 1.00944 D60 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D61 1.05668 -0.00000 0.00000 -0.00000 -0.00000 1.05668 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96097 -0.00000 0.00000 -0.00000 -0.00000 1.96097 D64 -1.22152 -0.00000 0.00000 -0.00000 -0.00000 -1.22152 D65 -2.13095 0.00000 0.00000 -0.00000 -0.00000 -2.13095 D66 0.96975 0.00000 0.00000 -0.00000 -0.00000 0.96975 D67 -0.07588 0.00000 0.00000 -0.00000 -0.00000 -0.07588 D68 3.02482 0.00000 0.00000 -0.00000 -0.00000 3.02482 D69 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D70 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D71 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D72 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D73 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D74 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12987 -0.00000 0.00000 -0.00000 -0.00000 -3.12987 D77 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D78 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00298 D79 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D80 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D81 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D83 3.13294 -0.00000 0.00000 -0.00000 -0.00000 3.13294 D84 -0.00729 0.00000 0.00000 0.00000 0.00000 -0.00729 D85 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D86 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D87 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D88 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D89 -3.09376 0.00000 0.00000 -0.00000 -0.00000 -3.09376 D90 0.04835 -0.00000 0.00000 -0.00000 -0.00000 0.04835 D91 0.04910 -0.00000 0.00000 -0.00000 -0.00000 0.04909 D92 -3.09198 -0.00000 0.00000 -0.00000 -0.00000 -3.09198 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D100 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D102 0.00580 -0.00000 0.00000 -0.00000 -0.00000 0.00580 D103 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D104 -3.13630 0.00000 0.00000 -0.00000 -0.00000 -3.13630 D105 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D106 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D107 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D108 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D109 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D110 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D111 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D112 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D113 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D114 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D115 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D119 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D120 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D121 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D124 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.285111D-15 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7664 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7239 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3615 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3493 -DE/DX = 0.0 ! ! R5 R(4,10) 1.416 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3628 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4586 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3851 -DE/DX = 0.0 ! ! R12 R(7,25) 1.327 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3281 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3591 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1645 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5722 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5555 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5399 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5127 -DE/DX = 0.0 ! ! R21 R(11,32) 1.093 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3986 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4006 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3877 -DE/DX = 0.0 ! ! R30 R(17,20) 1.395 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3749 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4743 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3896 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3886 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0807 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4073 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4067 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3876 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0843 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3886 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0831 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4067 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4054 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4314 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2652 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4615 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3955 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2444 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3518 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.4461 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7256 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7363 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.177 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0964 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6072 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9713 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4569 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4729 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4751 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4331 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.0961 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9154 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.5613 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.0875 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9887 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2392 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3197 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7076 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2838 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2251 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9308 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8926 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1762 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.5101 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7132 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8852 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8067 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6062 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.258 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3696 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6865 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.9075 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2468 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9171 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8361 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2355 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0043 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7588 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5051 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0251 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4698 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2476 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.98 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7724 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4437 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5076 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0486 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5325 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8192 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6473 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4121 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5478 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.04 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5255 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4142 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0603 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7385 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6972 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5643 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7594 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6481 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.592 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9666 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3803 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6528 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9866 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.898 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1154 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9013 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1907 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9079 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8784 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2413 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8803 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7028 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1127 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1845 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9934 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9834 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3854 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3182 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.1912 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.729 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.3982 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.364 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.3457 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.9268 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1293 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5742 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.2451 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.9845 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.2563 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.9244 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1539 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1444 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7995 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.076 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.2689 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4658 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.271 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3198 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6163 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3677 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8818 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3429 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9817 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4529 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8021 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.1686 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.544 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1734 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6371 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9245 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3581 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.8251 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4624 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1798 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.7315 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.8133 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1453 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.9889 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.4664 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8657 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0596 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.6043 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.0636 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7766 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.471 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3539 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3985 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8812 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.3664 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6574 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9687 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5037 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.0021 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.3717 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8368 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8308 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5431 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9919 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.3553 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9877 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0947 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.5624 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.3474 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3096 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0918 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9661 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6714 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2707 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.986 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.44 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2456 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3284 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8377 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1705 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1057 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8861 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0626 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9847 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5042 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4179 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.021 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.9326 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9094 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0021 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.2594 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.7702 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.8129 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.1574 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9851 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.098 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0067 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9102 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9655 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1183 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1112 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.805 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8683 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.3325 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1023 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.6968 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8957 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0151 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0756 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9864 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0608 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9627 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7417 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1602 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0078 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9492 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9175 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0395 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.009 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9868 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8931 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0847 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0353 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9869 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9925 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779439 2.571814 2 9 0 -3.577807 -1.140200 1.742697 3 9 0 -7.049390 -1.128024 -1.421137 4 8 0 -0.882506 0.274765 -1.279518 5 7 0 -2.122595 2.064599 0.712723 6 7 0 1.551615 -1.020555 0.240181 7 7 0 -1.799608 2.771091 -0.407045 8 7 0 -3.447863 3.818557 0.735156 9 7 0 8.668359 0.996697 -1.656962 10 6 0 -1.573773 -0.217353 -0.145963 11 6 0 -0.893148 -1.575372 0.259528 12 6 0 -1.443531 0.809640 1.014988 13 6 0 -3.058534 -0.466846 -0.481550 14 6 0 -0.817721 -2.546394 -0.933246 15 6 0 0.479934 -1.401384 0.869941 16 6 0 -3.987575 -0.911353 0.464644 17 6 0 -3.547675 -0.258873 -1.777340 18 6 0 2.666124 -0.992170 1.062171 19 6 0 -5.327018 -1.141142 0.183692 20 6 0 -4.884569 -0.475341 -2.111665 21 6 0 -3.105485 2.705694 1.374045 22 6 0 2.426391 -1.373051 2.361354 23 6 0 -5.751935 -0.913074 -1.119508 24 6 0 3.961224 -0.571640 0.497038 25 6 0 -2.625625 3.807886 -0.346921 26 6 0 5.140516 -0.575976 1.265060 27 6 0 4.033291 -0.152229 -0.843778 28 6 0 6.350558 -0.174282 0.717572 29 6 0 5.238589 0.251436 -1.402763 30 6 0 6.408770 0.243746 -0.624365 31 6 0 7.654734 0.658807 -1.193862 32 1 0 -1.532600 -2.017240 1.027992 33 1 0 -0.385134 1.023936 1.175860 34 1 0 -1.874894 0.421368 1.936492 35 1 0 -0.168853 -2.144765 -1.712544 36 1 0 -1.810796 -2.717768 -1.355444 37 1 0 -0.414506 -3.508058 -0.604936 38 1 0 -1.073013 1.232081 -1.346817 39 1 0 -2.850952 0.074857 -2.536437 40 1 0 -6.007258 -1.483916 0.953542 41 1 0 -5.250436 -0.310834 -3.118513 42 1 0 -3.527340 2.336515 2.297993 43 1 0 3.115915 -1.435731 3.190016 44 1 0 -2.627045 4.576910 -1.106914 45 1 0 5.119643 -0.898305 2.300179 46 1 0 3.128904 -0.146549 -1.439760 47 1 0 7.251682 -0.183181 1.320669 48 1 0 5.280144 0.573273 -2.437578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466623 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665272 4.289587 6.326004 0.000000 5 N 5.154369 3.667319 6.246559 2.951330 0.000000 6 N 2.575295 5.346292 8.760639 3.148378 4.820922 7 N 6.012902 4.804329 6.617529 2.798916 1.362839 8 N 7.242508 5.061748 6.487624 4.816474 2.198455 9 N 9.384148 12.887691 15.862461 9.585545 11.099573 10 C 3.910680 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741916 2.981035 6.412090 2.421899 1.458567 13 C 5.065636 2.381245 4.152940 2.433482 2.951352 14 C 3.921318 4.093425 6.409641 2.843068 5.066869 15 C 1.766412 4.158748 7.874927 3.047276 4.337155 16 C 5.270188 1.361507 3.602475 3.753722 3.520793 17 C 6.310400 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028782 4.436373 5.691905 19 C 6.573871 2.343126 2.354190 4.888708 4.563439 20 C 7.452943 4.123806 2.364165 4.155916 4.696484 21 C 6.043755 3.892286 6.169669 4.229946 1.347004 22 C 1.723862 6.040476 10.205768 5.188453 5.935377 23 C 7.539158 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662370 11.190289 5.228218 6.633938 25 C 7.157472 5.454972 6.714674 4.048598 2.101175 26 C 4.722968 8.749608 12.494567 6.593590 7.747935 27 C 4.999981 8.099059 11.140527 4.953510 6.725471 28 C 6.100823 10.027777 13.603026 7.517129 8.763957 29 C 6.319826 9.463584 12.365180 6.122381 7.870825 30 C 6.794695 10.356158 13.551334 7.320717 8.825390 31 C 8.222057 11.748607 14.814036 8.546303 10.060193 32 H 2.777785 2.337279 6.101139 3.316701 4.136291 33 H 3.336015 3.898454 7.469111 2.614864 2.077558 34 H 3.494709 2.318613 6.360007 3.368834 2.063777 35 H 4.400014 4.956693 6.961355 2.559480 5.236198 36 H 4.789091 3.899939 5.474894 3.134125 5.219728 37 H 3.803900 4.596151 7.095944 3.870896 5.975643 38 H 5.272662 4.631070 6.425939 0.978405 2.456911 39 H 6.527122 4.507291 4.507516 2.344054 3.878996 40 H 6.968596 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486751 42 H 5.952729 3.521143 6.183833 4.903523 2.135492 43 H 2.455604 6.854779 11.166505 6.236177 6.769881 44 H 8.089377 6.458295 7.225105 4.645606 3.142809 45 H 4.451789 8.718654 12.727384 7.086333 7.984286 46 H 4.934571 7.489683 10.225522 4.036657 6.091027 47 H 6.796940 10.879882 14.592152 8.551942 9.659151 48 H 7.142920 9.943540 12.487792 6.277616 8.182237 6 7 8 9 10 6 N 0.000000 7 N 5.101586 0.000000 8 N 6.975441 2.262421 0.000000 9 N 7.636524 10.690608 12.668384 0.000000 10 C 3.249967 3.008316 4.536205 10.423929 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594556 2.448726 3.626187 10.460622 1.555469 13 C 4.699038 3.474864 4.471758 11.876176 1.542524 14 C 3.052682 5.432921 7.086170 10.151994 2.572131 15 C 1.300049 4.923063 6.534029 8.898670 2.579089 16 C 5.544811 4.371205 4.768282 12.973609 2.584747 17 C 5.536543 3.756877 4.790411 12.280978 2.561133 18 C 1.385137 6.021918 7.786582 6.883030 4.476232 19 C 6.879922 5.300676 5.332350 14.276868 3.879293 20 C 6.874074 4.791872 5.348465 13.640216 3.859004 21 C 6.071174 2.209495 1.328106 12.277258 3.633286 22 C 2.321392 6.534296 8.006508 7.792607 4.860410 23 C 7.429814 5.449913 5.580040 14.556131 4.346131 24 C 2.464491 6.721488 8.615398 5.408929 5.583471 25 C 6.411542 1.326975 1.359074 11.712090 4.165253 26 C 3.758755 7.884422 9.661934 4.843262 6.870318 27 C 2.843884 6.539056 8.615558 4.844084 5.650695 28 C 4.896319 8.738718 10.580743 3.518778 7.971359 29 C 4.232140 7.541640 9.630654 3.518998 6.943168 30 C 5.092922 8.591401 10.572643 2.595946 8.010148 31 C 6.490362 9.719332 11.703537 1.164503 9.329045 32 H 3.335628 5.005870 6.149025 10.970523 2.149293 33 H 2.967564 2.749341 4.169464 9.486378 2.168151 34 H 4.086267 3.319493 3.931708 11.153658 2.198923 35 H 2.834959 5.341285 7.232174 9.379136 2.853575 36 H 4.090520 5.570203 7.055079 11.122089 2.787669 37 H 3.281391 6.433147 8.042163 10.193038 3.518991 38 H 3.805470 1.944136 4.082203 9.749150 1.947734 39 H 5.319035 3.592953 5.007485 11.589555 2.725975 40 H 7.606585 6.136823 5.891893 15.110986 4.740135 41 H 7.619214 5.362699 5.928905 14.056266 4.728916 42 H 6.426530 3.239004 2.155278 12.890766 4.038761 43 H 3.364660 7.402606 8.758828 7.761413 5.882718 44 H 7.113893 2.106051 2.154545 11.861983 5.001776 45 H 4.121815 8.286710 9.904556 5.642994 7.158849 46 H 2.464534 5.819739 7.981616 5.660366 4.877919 47 H 5.861691 9.676703 11.438400 3.502195 8.946554 48 H 4.859281 7.686114 9.837490 3.502664 7.269990 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830852 4.512541 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487539 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853457 5.853149 20 C 4.771170 4.823679 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675655 6.175910 5.475165 22 C 3.934203 4.642536 6.244015 4.770261 2.452308 23 C 5.093936 5.107461 2.803661 5.200854 6.559919 24 C 4.962743 5.602462 7.088414 5.365042 3.598182 25 C 5.687594 3.498804 4.298706 6.632433 6.185608 26 C 6.197983 6.732915 8.383733 6.649488 4.749573 27 C 5.245229 5.863087 7.108036 5.410393 4.138064 28 C 7.392168 7.861576 9.489705 7.728929 5.999436 29 C 6.610495 7.127962 8.378951 6.687840 5.526464 30 C 7.576838 8.041538 9.495008 7.752578 6.331706 31 C 8.953781 9.363770 10.795767 9.062215 7.744767 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163095 35 H 2.176667 4.218144 3.561041 1.090707 2.764555 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791262 3.890161 2.135203 3.684454 4.987735 40 H 5.161796 5.108011 3.433496 5.623176 6.488255 41 H 5.656516 5.730080 3.432543 5.424212 7.066414 42 H 5.137817 2.884391 3.975484 6.451801 5.662991 43 H 4.967882 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100660 7.351548 7.021486 45 H 6.385635 6.902466 8.649089 6.958702 4.881144 46 H 4.594129 5.277049 6.269382 4.646683 3.731805 47 H 8.330815 8.757046 10.470388 8.705182 6.895198 48 H 7.071110 7.562002 8.627945 7.012795 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871087 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832508 4.349185 6.861700 4.598945 5.043242 22 C 6.704449 7.352527 1.374925 8.056758 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956120 7.852017 1.474281 9.310959 9.222941 25 C 4.978430 4.408493 7.282080 5.663212 5.153949 26 C 9.169252 9.210940 2.517339 10.538408 10.578975 27 C 8.162263 7.638976 2.491444 9.468318 9.013333 28 C 10.367461 10.208171 3.789822 11.729691 11.589793 29 C 9.484798 8.809038 3.773598 10.774423 10.173941 30 C 10.516852 10.035575 4.287108 11.844813 11.413529 31 C 11.864206 11.255067 5.718535 13.178140 12.623897 32 H 2.750863 3.875857 4.322178 3.984720 4.844645 33 H 4.150753 4.513164 3.658932 5.485816 5.770664 34 H 2.899294 4.129585 4.835635 4.175034 5.123457 35 H 4.565532 3.870041 4.130934 5.586558 5.018391 36 H 3.363662 3.039886 5.372649 4.149519 3.879230 37 H 4.544634 4.663527 4.312681 5.509719 5.607947 38 H 4.046031 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874016 8.687989 1.082999 3.416599 41 H 3.846357 2.168142 8.978545 3.405853 1.083820 42 H 3.757876 4.831645 7.139075 4.450080 5.403118 43 H 7.626414 8.394228 2.219636 8.967045 9.645617 44 H 5.868719 4.968080 7.983559 6.453808 5.624160 45 H 9.290359 9.599866 2.749769 10.661670 10.942007 46 H 7.406480 6.686051 2.681212 8.667609 8.048311 47 H 11.295305 11.235190 4.663543 12.666259 12.615660 48 H 9.824338 8.891499 4.640254 11.059935 10.223854 21 22 23 24 25 21 C 0.000000 22 C 6.943529 0.000000 23 C 5.130007 8.900168 0.000000 24 C 7.838905 2.544336 9.852677 0.000000 25 C 2.099242 7.726560 5.714732 7.954816 0.000000 26 C 8.875684 3.033754 11.155504 1.407340 9.062542 27 C 8.003036 3.787533 9.818633 1.406729 7.763411 28 C 9.906663 4.420198 12.263401 2.432170 9.877382 29 C 9.130039 4.971518 11.055674 2.432768 8.695344 30 C 10.028752 5.233344 12.225634 2.812984 9.715985 31 C 11.250164 6.641052 13.498707 4.244427 10.785165 32 H 4.989972 4.226872 4.861452 5.705592 6.084175 33 H 3.204355 3.880157 6.150062 4.679476 3.884461 34 H 2.654966 4.679904 5.113835 6.092484 4.152840 35 H 6.455833 4.891572 5.748004 4.941104 6.582910 36 H 6.208080 5.794532 4.341101 6.430689 6.653212 37 H 7.054675 4.629020 5.957086 5.383671 7.647134 38 H 3.702102 5.725651 5.152248 5.656567 3.169411 39 H 4.719952 7.344055 3.376299 7.485029 4.333619 40 H 5.113701 8.551062 2.165314 10.020542 6.413253 41 H 5.820939 9.491624 2.147142 9.899238 5.615623 42 H 1.080711 7.015113 5.214207 8.232824 3.158100 43 H 7.691227 1.079839 9.873395 2.951835 8.542291 44 H 3.144123 8.542139 6.317041 8.513843 1.081197 45 H 9.027693 2.735458 11.396739 2.167940 9.441639 46 H 7.410829 4.055403 8.919609 2.150498 7.067281 47 H 10.752644 5.077622 13.250708 3.414145 10.782888 48 H 9.454864 5.912853 11.209518 3.415018 8.794017 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831100 6.161245 8.101669 7.543506 8.420671 33 H 5.753302 4.998479 6.856771 6.234767 7.071538 34 H 7.117689 6.554813 8.336584 7.860099 8.672291 35 H 6.286225 4.731065 7.231251 5.922684 7.081966 36 H 7.731433 6.402902 8.796273 7.649330 8.767343 37 H 6.553797 5.576875 7.656970 6.835775 7.786752 38 H 6.978461 5.314481 7.832558 6.387575 7.581281 39 H 8.873473 7.092917 9.763116 8.170500 9.456585 40 H 11.189024 10.286709 12.429257 11.620357 12.634570 41 H 11.280864 9.559664 12.219544 10.643289 11.935888 42 H 9.202243 8.557320 10.313811 9.740876 10.566273 43 H 2.922951 4.331334 4.262294 5.333470 5.311594 44 H 9.618394 8.172764 10.319881 8.981395 10.032703 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389779 3.253813 0.000000 34 H 10.033409 2.624757 1.777929 0.000000 35 H 8.326918 3.063757 4.293055 4.776095 0.000000 36 H 10.051051 2.499780 4.737126 4.549190 1.775339 37 H 9.100672 2.477726 4.869402 4.902243 1.773615 38 H 8.747892 4.050806 2.623052 3.475685 3.514876 39 H 10.607212 4.338211 4.556551 4.591280 3.577594 40 H 13.994735 4.506943 6.160115 4.655398 6.452263 41 H 13.083880 5.824743 6.625286 6.122376 5.582341 42 H 11.834126 4.954500 3.585457 2.555200 6.888084 43 H 6.648785 5.159574 4.729074 5.470678 5.943696 44 H 11.003367 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864606 5.938154 7.127226 6.754539 46 H 4.603499 5.596330 4.534311 6.062970 3.865551 47 H 2.682211 8.978477 7.732986 9.167285 8.253032 48 H 2.681945 8.070590 6.734643 8.387499 6.132290 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205530 4.743864 2.432166 0.000000 40 H 4.946119 6.148567 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499019 4.304710 42 H 6.468377 7.230198 4.530798 5.379991 4.749024 43 H 6.824757 5.582121 6.726604 8.407000 9.393425 44 H 7.344409 8.397263 3.696004 4.728863 7.239124 45 H 8.043942 6.773279 7.495873 9.373915 11.223381 46 H 5.569463 4.955041 4.423276 6.083618 9.538653 47 H 9.783365 8.575151 8.855450 10.816981 13.327647 48 H 7.891983 7.241884 6.479691 8.146957 11.963994 41 42 43 44 45 41 H 0.000000 42 H 6.270252 0.000000 43 H 10.538443 7.691449 0.000000 44 H 5.900742 4.174122 9.359330 0.000000 45 H 11.715199 9.232246 2.257335 10.079555 0.000000 46 H 8.547429 8.027577 4.805932 7.453376 4.302943 47 H 13.267464 11.112666 4.708281 11.231246 2.452842 48 H 10.589543 10.154133 6.355297 8.962333 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690292 0.0620679 0.0589343 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92404 -24.72539 -24.71588 -19.15179 -14.43741 Alpha occ. eigenvalues -- -14.37627 -14.34440 -14.34392 -14.33870 -10.28970 Alpha occ. eigenvalues -- -10.28642 -10.27663 -10.26597 -10.26442 -10.24864 Alpha occ. eigenvalues -- -10.24572 -10.24074 -10.23892 -10.23799 -10.22888 Alpha occ. eigenvalues -- -10.22394 -10.21917 -10.21672 -10.21592 -10.21219 Alpha occ. eigenvalues -- -10.20893 -10.20865 -10.20849 -10.20480 -10.20287 Alpha occ. eigenvalues -- -10.18132 -7.98525 -5.94902 -5.94544 -5.94268 Alpha occ. eigenvalues -- -1.23345 -1.22744 -1.09258 -1.03485 -0.97510 Alpha occ. eigenvalues -- -0.91624 -0.91497 -0.87887 -0.87801 -0.85611 Alpha occ. eigenvalues -- -0.82491 -0.80811 -0.79907 -0.77249 -0.76646 Alpha occ. eigenvalues -- -0.76529 -0.74636 -0.72953 -0.67424 -0.65859 Alpha occ. eigenvalues -- -0.64025 -0.63994 -0.63805 -0.62692 -0.60962 Alpha occ. eigenvalues -- -0.60162 -0.58968 -0.56563 -0.56160 -0.54771 Alpha occ. eigenvalues -- -0.54223 -0.53638 -0.51976 -0.51711 -0.49959 Alpha occ. eigenvalues -- -0.49523 -0.48538 -0.47758 -0.47596 -0.46706 Alpha occ. eigenvalues -- -0.46549 -0.45812 -0.45258 -0.44771 -0.44332 Alpha occ. eigenvalues -- -0.43938 -0.43663 -0.43384 -0.43106 -0.42671 Alpha occ. eigenvalues -- -0.41532 -0.40548 -0.40238 -0.39337 -0.38938 Alpha occ. eigenvalues -- -0.37958 -0.37703 -0.37243 -0.36957 -0.36708 Alpha occ. eigenvalues -- -0.36407 -0.36131 -0.35966 -0.35362 -0.34954 Alpha occ. eigenvalues -- -0.33785 -0.32773 -0.30511 -0.29860 -0.29514 Alpha occ. eigenvalues -- -0.29138 -0.28480 -0.27851 -0.27408 -0.27176 Alpha occ. eigenvalues -- -0.26500 -0.25105 -0.23014 Alpha virt. eigenvalues -- -0.06652 -0.03295 -0.01842 -0.01617 -0.00903 Alpha virt. eigenvalues -- -0.00665 0.00912 0.02767 0.03323 0.03850 Alpha virt. eigenvalues -- 0.07645 0.08181 0.09431 0.10127 0.10344 Alpha virt. eigenvalues -- 0.11867 0.12090 0.12262 0.13135 0.13963 Alpha virt. eigenvalues -- 0.14106 0.14373 0.14672 0.14913 0.15913 Alpha virt. eigenvalues -- 0.16428 0.16866 0.16995 0.17491 0.17605 Alpha virt. eigenvalues -- 0.18136 0.19174 0.19320 0.20148 0.20618 Alpha virt. eigenvalues -- 0.20837 0.21543 0.22120 0.22977 0.23683 Alpha virt. eigenvalues -- 0.24297 0.24730 0.25355 0.26101 0.26911 Alpha virt. eigenvalues -- 0.28355 0.29481 0.29582 0.30405 0.31494 Alpha virt. eigenvalues -- 0.32419 0.32606 0.33654 0.34557 0.35859 Alpha virt. eigenvalues -- 0.36682 0.37448 0.37948 0.39427 0.39635 Alpha virt. eigenvalues -- 0.42210 0.42808 0.43820 0.44183 0.47284 Alpha virt. eigenvalues -- 0.47891 0.48932 0.49187 0.49989 0.50697 Alpha virt. eigenvalues -- 0.51100 0.51514 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0.92034 0.93102 0.93757 0.94167 Alpha virt. eigenvalues -- 0.94658 0.95098 0.96330 0.96889 0.97668 Alpha virt. eigenvalues -- 0.97960 0.98567 0.99455 1.00617 1.01334 Alpha virt. eigenvalues -- 1.02634 1.03902 1.04448 1.05977 1.08067 Alpha virt. eigenvalues -- 1.09556 1.10697 1.11616 1.12090 1.13131 Alpha virt. eigenvalues -- 1.13939 1.14539 1.15583 1.16343 1.16736 Alpha virt. eigenvalues -- 1.17718 1.18380 1.20035 1.20964 1.21335 Alpha virt. eigenvalues -- 1.22023 1.22573 1.24793 1.25971 1.26838 Alpha virt. eigenvalues -- 1.27200 1.27639 1.29695 1.29880 1.31400 Alpha virt. eigenvalues -- 1.32027 1.32995 1.33736 1.34679 1.35034 Alpha virt. eigenvalues -- 1.35368 1.36469 1.36827 1.37127 1.37347 Alpha virt. eigenvalues -- 1.37922 1.38419 1.38759 1.39974 1.40559 Alpha virt. eigenvalues -- 1.41634 1.42616 1.43043 1.43652 1.44999 Alpha virt. eigenvalues -- 1.45740 1.46623 1.47434 1.48218 1.49095 Alpha virt. eigenvalues -- 1.50610 1.51177 1.52248 1.52601 1.54237 Alpha virt. eigenvalues -- 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0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000020 -0.000464 0.000001 0.000189 3 F 0.000000 0.000000 -0.000022 -0.001782 -0.001115 0.000000 4 O 0.000195 0.280525 0.021335 0.000000 0.000003 0.000002 5 N 0.000001 -0.008312 0.000056 0.000000 -0.000001 -0.041675 6 N -0.000335 0.000031 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.059368 0.000063 0.000000 -0.000001 0.003442 8 N 0.000000 0.000345 -0.000001 0.000000 0.000000 -0.031161 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004348 -0.028818 -0.014012 -0.000084 -0.000095 0.000003 11 C -0.029460 0.005884 0.000039 0.000002 0.000001 0.000007 12 C -0.000064 -0.009099 0.000556 0.000002 0.000001 0.001184 13 C 0.000041 0.000077 -0.039976 0.005650 0.003945 0.000041 14 C 0.380047 0.000020 0.000335 0.000000 -0.000001 -0.000000 15 C -0.001909 0.000049 -0.000020 -0.000000 -0.000000 0.000000 16 C 0.000049 0.000029 0.005696 -0.030763 0.000255 0.000161 17 C 0.000004 0.000471 0.364688 -0.000157 -0.033565 0.000001 18 C -0.000061 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000147 0.356161 0.006070 -0.000005 20 C 0.000001 -0.000060 -0.032857 0.005849 0.367324 0.000001 21 C 0.000000 0.001280 0.000000 0.000001 -0.000000 0.389078 22 C -0.000069 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003441 -0.031597 -0.036605 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000728 0.000011 -0.000000 0.000000 0.005187 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H -0.004379 -0.000197 -0.000023 0.000003 0.000000 -0.000003 33 H -0.000001 0.000546 -0.000022 -0.000000 -0.000000 -0.000043 34 H -0.000006 0.000073 -0.000043 -0.000000 0.000000 0.001948 35 H -0.029293 -0.000168 0.000042 0.000000 -0.000000 -0.000000 36 H -0.028615 -0.000047 0.000027 -0.000001 -0.000003 -0.000000 37 H 0.591530 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364312 -0.000053 -0.000000 0.000001 -0.000022 39 H 0.000007 -0.000053 0.573290 0.000010 -0.005295 -0.000000 40 H -0.000000 -0.000000 0.000010 0.559650 -0.000122 0.000002 41 H 0.000000 0.000001 -0.005295 -0.000122 0.574233 -0.000000 42 H 0.000000 -0.000022 -0.000000 0.000002 -0.000000 0.504283 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000131 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030786 0.000000 -0.000021 0.000147 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000238 -0.000000 -0.000000 5 N 0.000000 0.005182 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004498 -0.000000 -0.000009 0.019079 0.000001 -0.000002 7 N 0.000000 -0.048134 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041327 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000560 0.000551 10 C 0.000000 0.000002 0.000000 0.000004 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000000 -0.000143 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000002 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000004 -0.000000 -0.000000 15 C 0.002159 -0.000000 -0.000000 -0.000484 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000007 -0.000000 0.000000 0.000000 0.000000 18 C -0.004408 0.000000 -0.012462 -0.012496 -0.000179 -0.000173 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005780 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.357175 -0.000000 0.005167 0.000668 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007395 0.000000 -0.034477 -0.042691 0.002995 0.003261 25 C 0.000000 0.399177 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002758 -0.000000 0.367241 0.005189 -0.030162 0.000547 27 C -0.000243 0.000000 0.005288 0.369973 0.000614 -0.030581 28 C 0.000109 0.000000 -0.035764 0.000479 0.373900 0.004425 29 C 0.000003 -0.000000 0.000541 -0.038063 0.004346 0.374597 30 C -0.000000 -0.000000 0.003744 0.004014 -0.041827 -0.042745 31 C 0.000000 0.000000 -0.000222 -0.000206 -0.006485 -0.006654 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000016 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 0.000176 -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 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000005 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 -0.000131 -0.000000 -0.000000 0.000000 0.000000 43 H 0.506575 -0.000000 0.002158 -0.000012 -0.000001 0.000000 44 H -0.000000 0.536953 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002158 -0.000000 0.584224 -0.000144 -0.005161 0.000016 46 H -0.000012 -0.000000 -0.000144 0.574039 0.000015 -0.005193 47 H -0.000001 0.000000 -0.005161 0.000015 0.569686 -0.000146 48 H 0.000000 0.000000 0.000016 -0.005193 -0.000146 0.571525 Mulliken charges: 1 1 S 0.260919 2 F -0.301783 3 F -0.300196 4 O -0.588074 5 N -0.259149 6 N -0.468644 7 N -0.324521 8 N -0.499805 9 N -0.534755 10 C 0.245578 11 C -0.098752 12 C -0.070863 13 C 0.030842 14 C -0.312912 15 C 0.065050 16 C 0.318461 17 C -0.130318 18 C 0.255944 19 C -0.193311 20 C -0.144477 21 C 0.285486 22 C -0.339728 23 C 0.355064 24 C 0.096261 25 C 0.230210 26 C -0.135539 27 C -0.125236 28 C -0.093049 29 C -0.087047 30 C 0.090965 31 C 0.253776 32 H 0.127216 33 H 0.165331 34 H 0.155270 35 H 0.133194 36 H 0.117059 37 H 0.116625 38 H 0.334494 39 H 0.122602 40 H 0.137639 41 H 0.124966 42 H 0.167509 43 H 0.167451 44 H 0.142650 45 H 0.119882 46 H 0.125307 47 H 0.131838 48 H 0.130571 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.260919 2 F -0.301783 3 F -0.300196 4 O -0.253580 5 N -0.259149 6 N -0.468644 7 N -0.324521 8 N -0.499805 9 N -0.534755 10 C 0.245578 11 C 0.028465 12 C 0.249738 13 C 0.030842 14 C 0.053966 15 C 0.065050 16 C 0.318461 17 C -0.007717 18 C 0.255944 19 C -0.055672 20 C -0.019511 21 C 0.452995 22 C -0.172277 23 C 0.355064 24 C 0.096261 25 C 0.372859 26 C -0.015657 27 C 0.000071 28 C 0.038789 29 C 0.043524 30 C 0.090965 31 C 0.253776 Electronic spatial extent (au): = 17592.2685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4562 Y= -3.4348 Z= 5.4803 Tot= 8.4618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.9856 YY= -190.6715 ZZ= -166.9580 XY= -5.9528 XZ= 26.0012 YZ= -5.6487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4472 YY= 12.8668 ZZ= 36.5803 XY= -5.9528 XZ= 26.0012 YZ= -5.6487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -637.2033 YYY= 6.2399 ZZZ= -36.7937 XYY= 13.3157 XXY= -144.9251 XXZ= 230.4232 XZZ= -28.1309 YZZ= 15.3786 YYZ= -36.4126 XYZ= 25.7879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26024.0742 YYYY= -3114.1187 ZZZZ= -1955.0956 XXXY= -792.7751 XXXZ= 1677.8531 YYYX= 361.9130 YYYZ= 36.1643 ZZZX= 27.2382 ZZZY= 151.0653 XXYY= -3942.1502 XXZZ= -3421.3310 YYZZ= -830.8244 XXYZ= 104.9790 YYXZ= 59.4224 ZZXY= -56.2011 N-N= 3.075192611047D+03 E-N=-1.035124573826D+04 KE= 1.781548288336D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\10-Jun-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0.7643880137 ,-1.7794385675,2.5718137187\F,-3.5778068981,-1.1401999457,1.742697358\ F,-7.0493897596,-1.1280242302,-1.4211365575\O,-0.882506131,0.274764880 7,-1.2795175317\N,-2.1225954659,2.0645990959,0.7127225521\N,1.55161477 81,-1.0205551009,0.2401806692\N,-1.7996081264,2.7710911568,-0.40704493 77\N,-3.4478626278,3.8185566753,0.7351562561\N,8.6683589394,0.99669705 93,-1.656961589\C,-1.5737725462,-0.2173531641,-0.1459633724\C,-0.89314 83577,-1.5753719298,0.2595276055\C,-1.4435307642,0.8096395988,1.014987 8179\C,-3.0585339489,-0.4668455758,-0.4815501925\C,-0.8177214899,-2.54 63937222,-0.9332459461\C,0.4799339352,-1.4013840578,0.8699406955\C,-3. 987574752,-0.9113531728,0.4646439695\C,-3.5476745576,-0.2588728741,-1. 7773404275\C,2.6661237758,-0.9921701072,1.0621710838\C,-5.3270184174,- 1.1411423289,0.1836920849\C,-4.8845688086,-0.4753408855,-2.1116650966\ C,-3.1054846503,2.7056935013,1.3740445156\C,2.4263914453,-1.3730511232 ,2.3613537461\C,-5.751934502,-0.9130735528,-1.1195075735\C,3.961223720 1,-0.5716401145,0.497037607\C,-2.6256245703,3.8078864771,-0.3469214525 \C,5.1405159753,-0.5759759777,1.2650595653\C,4.0332914368,-0.152228875 8,-0.8437783213\C,6.3505583248,-0.1742819185,0.7175716532\C,5.23858932 75,0.2514364772,-1.4027634405\C,6.4087700413,0.2437461327,-0.624364718 2\C,7.6547339929,0.6588067237,-1.1938615202\H,-1.5326004969,-2.0172400 354,1.0279917826\H,-0.3851344187,1.023936212,1.1758600172\H,-1.8748939 593,0.4213682504,1.9364922105\H,-0.1688533854,-2.1447649536,-1.7125439 195\H,-1.810796088,-2.7177678743,-1.3554439735\H,-0.4145060092,-3.5080 583033,-0.6049359094\H,-1.0730131749,1.2320812328,-1.3468169267\H,-2.8 509522196,0.0748572788,-2.536436705\H,-6.0072576862,-1.4839155812,0.95 35417319\H,-5.2504360685,-0.3108341823,-3.1185134494\H,-3.5273397515,2 .3365147798,2.2979931832\H,3.1159154685,-1.4357312902,3.1900158944\H,- 2.6270454185,4.5769096572,-1.1069138849\H,5.1196426637,-0.8983047042,2 .3001790662\H,3.1289042861,-0.1465493749,-1.439759969\H,7.2516822709,- 0.1831808557,1.3206691037\H,5.2801436553,0.5732731909,-2.4375784735\\V ersion=ES64L-G16RevA.03\HF=-1795.4438145\RMSD=6.028e-10\RMSF=1.828e-06 \Dipole=-2.1466374,-1.3513734,2.1561289\Quadrupole=-36.7627715,9.56617 83,27.1965932,-4.4257364,19.3312438,-4.1996641\PG=C01 [X(C22H17F2N5O1S 1)]\\@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 9 hours 48 minutes 9.2 seconds. Elapsed time: 0 days 2 hours 27 minutes 12.3 seconds. File lengths (MBytes): RWF= 402 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 10 02:16:36 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-118599.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7643880137,-1.7794385675,2.5718137187 F,0,-3.5778068981,-1.1401999457,1.742697358 F,0,-7.0493897596,-1.1280242302,-1.4211365575 O,0,-0.882506131,0.2747648807,-1.2795175317 N,0,-2.1225954659,2.0645990959,0.7127225521 N,0,1.5516147781,-1.0205551009,0.2401806692 N,0,-1.7996081264,2.7710911568,-0.4070449377 N,0,-3.4478626278,3.8185566753,0.7351562561 N,0,8.6683589394,0.9966970593,-1.656961589 C,0,-1.5737725462,-0.2173531641,-0.1459633724 C,0,-0.8931483577,-1.5753719298,0.2595276055 C,0,-1.4435307642,0.8096395988,1.0149878179 C,0,-3.0585339489,-0.4668455758,-0.4815501925 C,0,-0.8177214899,-2.5463937222,-0.9332459461 C,0,0.4799339352,-1.4013840578,0.8699406955 C,0,-3.987574752,-0.9113531728,0.4646439695 C,0,-3.5476745576,-0.2588728741,-1.7773404275 C,0,2.6661237758,-0.9921701072,1.0621710838 C,0,-5.3270184174,-1.1411423289,0.1836920849 C,0,-4.8845688086,-0.4753408855,-2.1116650966 C,0,-3.1054846503,2.7056935013,1.3740445156 C,0,2.4263914453,-1.3730511232,2.3613537461 C,0,-5.751934502,-0.9130735528,-1.1195075735 C,0,3.9612237201,-0.5716401145,0.497037607 C,0,-2.6256245703,3.8078864771,-0.3469214525 C,0,5.1405159753,-0.5759759777,1.2650595653 C,0,4.0332914368,-0.1522288758,-0.8437783213 C,0,6.3505583248,-0.1742819185,0.7175716532 C,0,5.2385893275,0.2514364772,-1.4027634405 C,0,6.4087700413,0.2437461327,-0.6243647182 C,0,7.6547339929,0.6588067237,-1.1938615202 H,0,-1.5326004969,-2.0172400354,1.0279917826 H,0,-0.3851344187,1.023936212,1.1758600172 H,0,-1.8748939593,0.4213682504,1.9364922105 H,0,-0.1688533854,-2.1447649536,-1.7125439195 H,0,-1.810796088,-2.7177678743,-1.3554439735 H,0,-0.4145060092,-3.5080583033,-0.6049359094 H,0,-1.0730131749,1.2320812328,-1.3468169267 H,0,-2.8509522196,0.0748572788,-2.536436705 H,0,-6.0072576862,-1.4839155812,0.9535417319 H,0,-5.2504360685,-0.3108341823,-3.1185134494 H,0,-3.5273397515,2.3365147798,2.2979931832 H,0,3.1159154685,-1.4357312902,3.1900158944 H,0,-2.6270454185,4.5769096572,-1.1069138849 H,0,5.1196426637,-0.8983047042,2.3001790662 H,0,3.1289042861,-0.1465493749,-1.439759969 H,0,7.2516822709,-0.1831808557,1.3206691037 H,0,5.2801436553,0.5732731909,-2.4375784735 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7664 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7239 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3615 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3493 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.416 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9784 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3628 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4586 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.347 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3851 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.327 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3281 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3591 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1645 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5722 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5555 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5425 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5399 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5127 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.093 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0918 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.089 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3986 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.4006 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0907 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0926 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0932 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3877 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.395 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0831 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3749 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4743 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3896 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.083 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3886 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0838 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0807 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0798 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4073 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4067 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0812 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3876 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0843 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3886 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0831 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4067 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0844 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4054 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0845 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4314 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2652 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.4615 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.3955 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.2444 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3518 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.4461 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7256 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.7363 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.177 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0964 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.6072 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9713 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4569 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.4729 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.4751 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.4331 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.0961 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.9154 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.5613 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.0875 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.9887 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.2392 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.3197 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7076 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.2838 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.2251 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.9308 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8926 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.1762 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.5101 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7132 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.8852 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8067 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6062 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.258 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.3696 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.6865 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.9075 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.2468 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.9171 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8361 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2355 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.0043 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.7588 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.5051 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.0251 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.4698 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2476 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.98 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7724 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4437 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5076 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0486 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.5325 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8192 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6473 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4121 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5478 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.04 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5255 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4142 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0603 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7385 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.6972 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5643 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.7594 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6481 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.592 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9666 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3803 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.6528 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9866 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.898 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.1154 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9013 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.1907 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9079 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.8784 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.2413 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8803 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.7028 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1127 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1845 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9934 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9834 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3854 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.3182 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.1912 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.729 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -160.3982 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.364 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 80.3457 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 178.9268 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1293 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.5742 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.2451 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -178.9845 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.2563 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.9244 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.1539 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.1444 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.7995 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -179.076 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 1.2689 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4658 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.271 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.3198 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6163 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3677 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8818 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.3429 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9817 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4529 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8021 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.1686 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.544 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.1734 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.6371 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.9245 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.3581 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.8251 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.4624 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.1798 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.7315 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.8133 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.1453 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -176.9889 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.4664 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.8657 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.0596 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.6043 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.0636 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.7766 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.471 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.3539 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.3985 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.8812 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.3664 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6574 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9687 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5037 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.0021 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 177.3717 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.8368 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8308 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.5431 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9919 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 112.3553 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -69.9877 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -122.0947 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 55.5624 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -4.3474 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 173.3096 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0918 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.9661 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6714 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2707 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.986 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.44 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2456 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3284 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8377 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1705 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1057 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8861 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0626 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9847 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.5042 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4179 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) -0.021 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.9326 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.9094 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.0021 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -177.2594 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 2.7702 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 2.8129 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -177.1574 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9851 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.098 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) 0.0067 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9102 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9655 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1183 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1112 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.805 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8683 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.3325 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.1023 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.6968 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.8957 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.0151 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.0756 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.9864 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0608 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9627 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.7417 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.1602 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0078 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9492 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9175 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0395 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.009 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9868 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.8931 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0847 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0353 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9869 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9925 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0297 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779439 2.571814 2 9 0 -3.577807 -1.140200 1.742697 3 9 0 -7.049390 -1.128024 -1.421137 4 8 0 -0.882506 0.274765 -1.279518 5 7 0 -2.122595 2.064599 0.712723 6 7 0 1.551615 -1.020555 0.240181 7 7 0 -1.799608 2.771091 -0.407045 8 7 0 -3.447863 3.818557 0.735156 9 7 0 8.668359 0.996697 -1.656962 10 6 0 -1.573773 -0.217353 -0.145963 11 6 0 -0.893148 -1.575372 0.259528 12 6 0 -1.443531 0.809640 1.014988 13 6 0 -3.058534 -0.466846 -0.481550 14 6 0 -0.817721 -2.546394 -0.933246 15 6 0 0.479934 -1.401384 0.869941 16 6 0 -3.987575 -0.911353 0.464644 17 6 0 -3.547675 -0.258873 -1.777340 18 6 0 2.666124 -0.992170 1.062171 19 6 0 -5.327018 -1.141142 0.183692 20 6 0 -4.884569 -0.475341 -2.111665 21 6 0 -3.105485 2.705694 1.374045 22 6 0 2.426391 -1.373051 2.361354 23 6 0 -5.751935 -0.913074 -1.119508 24 6 0 3.961224 -0.571640 0.497038 25 6 0 -2.625625 3.807886 -0.346921 26 6 0 5.140516 -0.575976 1.265060 27 6 0 4.033291 -0.152229 -0.843778 28 6 0 6.350558 -0.174282 0.717572 29 6 0 5.238589 0.251436 -1.402763 30 6 0 6.408770 0.243746 -0.624365 31 6 0 7.654734 0.658807 -1.193862 32 1 0 -1.532600 -2.017240 1.027992 33 1 0 -0.385134 1.023936 1.175860 34 1 0 -1.874894 0.421368 1.936492 35 1 0 -0.168853 -2.144765 -1.712544 36 1 0 -1.810796 -2.717768 -1.355444 37 1 0 -0.414506 -3.508058 -0.604936 38 1 0 -1.073013 1.232081 -1.346817 39 1 0 -2.850952 0.074857 -2.536437 40 1 0 -6.007258 -1.483916 0.953542 41 1 0 -5.250436 -0.310834 -3.118513 42 1 0 -3.527340 2.336515 2.297993 43 1 0 3.115915 -1.435731 3.190016 44 1 0 -2.627045 4.576910 -1.106914 45 1 0 5.119643 -0.898305 2.300179 46 1 0 3.128904 -0.146549 -1.439760 47 1 0 7.251682 -0.183181 1.320669 48 1 0 5.280144 0.573273 -2.437578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466623 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665272 4.289587 6.326004 0.000000 5 N 5.154369 3.667319 6.246559 2.951330 0.000000 6 N 2.575295 5.346292 8.760639 3.148378 4.820922 7 N 6.012902 4.804329 6.617529 2.798916 1.362839 8 N 7.242508 5.061748 6.487624 4.816474 2.198455 9 N 9.384148 12.887691 15.862461 9.585545 11.099573 10 C 3.910680 2.904279 5.695417 1.415971 2.499171 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741916 2.981035 6.412090 2.421899 1.458567 13 C 5.065636 2.381245 4.152940 2.433482 2.951352 14 C 3.921318 4.093425 6.409641 2.843068 5.066869 15 C 1.766412 4.158748 7.874927 3.047276 4.337155 16 C 5.270188 1.361507 3.602475 3.753722 3.520793 17 C 6.310400 3.628817 3.625509 2.763281 3.691854 18 C 2.552530 6.282651 10.028782 4.436373 5.691905 19 C 6.573871 2.343126 2.354190 4.888708 4.563439 20 C 7.452943 4.123806 2.364165 4.155916 4.696484 21 C 6.043755 3.892286 6.169669 4.229946 1.347004 22 C 1.723862 6.040476 10.205768 5.188453 5.935377 23 C 7.539158 3.601477 1.349286 5.014768 5.039415 24 C 3.997903 7.662370 11.190289 5.228218 6.633938 25 C 7.157472 5.454972 6.714674 4.048598 2.101175 26 C 4.722968 8.749608 12.494567 6.593590 7.747935 27 C 4.999981 8.099059 11.140527 4.953510 6.725471 28 C 6.100823 10.027777 13.603026 7.517129 8.763957 29 C 6.319826 9.463584 12.365180 6.122381 7.870825 30 C 6.794695 10.356158 13.551334 7.320717 8.825390 31 C 8.222057 11.748607 14.814036 8.546303 10.060193 32 H 2.777785 2.337279 6.101139 3.316701 4.136291 33 H 3.336015 3.898454 7.469111 2.614864 2.077558 34 H 3.494709 2.318613 6.360007 3.368834 2.063777 35 H 4.400014 4.956693 6.961355 2.559480 5.236198 36 H 4.789091 3.899939 5.474894 3.134125 5.219728 37 H 3.803900 4.596151 7.095944 3.870896 5.975643 38 H 5.272662 4.631070 6.425939 0.978405 2.456911 39 H 6.527122 4.507291 4.507516 2.344054 3.878996 40 H 6.968596 2.577429 2.617593 5.860255 5.266930 41 H 8.409205 5.207390 2.604827 4.775316 5.486751 42 H 5.952729 3.521143 6.183833 4.903523 2.135492 43 H 2.455604 6.854779 11.166505 6.236177 6.769881 44 H 8.089377 6.458295 7.225105 4.645606 3.142809 45 H 4.451789 8.718654 12.727384 7.086333 7.984286 46 H 4.934571 7.489683 10.225522 4.036657 6.091027 47 H 6.796940 10.879882 14.592152 8.551942 9.659151 48 H 7.142920 9.943540 12.487792 6.277616 8.182237 6 7 8 9 10 6 N 0.000000 7 N 5.101586 0.000000 8 N 6.975441 2.262421 0.000000 9 N 7.636524 10.690608 12.668384 0.000000 10 C 3.249967 3.008316 4.536205 10.423929 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594556 2.448726 3.626187 10.460622 1.555469 13 C 4.699038 3.474864 4.471758 11.876176 1.542524 14 C 3.052682 5.432921 7.086170 10.151994 2.572131 15 C 1.300049 4.923063 6.534029 8.898670 2.579089 16 C 5.544811 4.371205 4.768282 12.973609 2.584747 17 C 5.536543 3.756877 4.790411 12.280978 2.561133 18 C 1.385137 6.021918 7.786582 6.883030 4.476232 19 C 6.879922 5.300676 5.332350 14.276868 3.879293 20 C 6.874074 4.791872 5.348465 13.640216 3.859004 21 C 6.071174 2.209495 1.328106 12.277258 3.633286 22 C 2.321392 6.534296 8.006508 7.792607 4.860410 23 C 7.429814 5.449913 5.580040 14.556131 4.346131 24 C 2.464491 6.721488 8.615398 5.408929 5.583471 25 C 6.411542 1.326975 1.359074 11.712090 4.165253 26 C 3.758755 7.884422 9.661934 4.843262 6.870318 27 C 2.843884 6.539056 8.615558 4.844084 5.650695 28 C 4.896319 8.738718 10.580743 3.518778 7.971359 29 C 4.232140 7.541640 9.630654 3.518998 6.943168 30 C 5.092922 8.591401 10.572643 2.595946 8.010148 31 C 6.490362 9.719332 11.703537 1.164503 9.329045 32 H 3.335628 5.005870 6.149025 10.970523 2.149293 33 H 2.967564 2.749341 4.169464 9.486378 2.168151 34 H 4.086267 3.319493 3.931708 11.153658 2.198923 35 H 2.834959 5.341285 7.232174 9.379136 2.853575 36 H 4.090520 5.570203 7.055079 11.122089 2.787669 37 H 3.281391 6.433147 8.042163 10.193038 3.518991 38 H 3.805470 1.944136 4.082203 9.749150 1.947734 39 H 5.319035 3.592953 5.007485 11.589555 2.725975 40 H 7.606585 6.136823 5.891893 15.110986 4.740135 41 H 7.619214 5.362699 5.928905 14.056266 4.728916 42 H 6.426530 3.239004 2.155278 12.890766 4.038761 43 H 3.364660 7.402606 8.758828 7.761413 5.882718 44 H 7.113893 2.106051 2.154545 11.861983 5.001776 45 H 4.121815 8.286710 9.904556 5.642994 7.158849 46 H 2.464534 5.819739 7.981616 5.660366 4.877919 47 H 5.861691 9.676703 11.438400 3.502195 8.946554 48 H 4.859281 7.686114 9.837490 3.502664 7.269990 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543014 2.545049 0.000000 14 C 1.539897 3.930676 3.090273 0.000000 15 C 1.512690 2.934175 3.901364 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830852 4.512541 17 C 3.595624 3.655986 1.400565 3.660313 4.953288 18 C 3.694967 4.487539 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853457 5.853149 20 C 4.771170 4.823679 2.447805 4.713510 6.206885 21 C 4.946120 2.546769 3.675655 6.175910 5.475165 22 C 3.934203 4.642536 6.244015 4.770261 2.452308 23 C 5.093936 5.107461 2.803661 5.200854 6.559919 24 C 4.962743 5.602462 7.088414 5.365042 3.598182 25 C 5.687594 3.498804 4.298706 6.632433 6.185608 26 C 6.197983 6.732915 8.383733 6.649488 4.749573 27 C 5.245229 5.863087 7.108036 5.410393 4.138064 28 C 7.392168 7.861576 9.489705 7.728929 5.999436 29 C 6.610495 7.127962 8.378951 6.687840 5.526464 30 C 7.576838 8.041538 9.495008 7.752578 6.331706 31 C 8.953781 9.363770 10.795767 9.062215 7.744767 32 H 1.093016 2.828312 2.647813 2.153488 2.110581 33 H 2.802525 1.091790 3.480877 4.169258 2.593089 34 H 2.786217 1.089036 2.834935 4.261528 3.163095 35 H 2.176667 4.218144 3.561041 1.090707 2.764555 36 H 2.180660 4.265728 2.717939 1.092620 3.454366 37 H 2.170639 4.724993 4.031759 1.093238 2.722749 38 H 3.239520 2.427728 2.752695 3.809605 3.776347 39 H 3.791262 3.890161 2.135203 3.684454 4.987735 40 H 5.161796 5.108011 3.433496 5.623176 6.488255 41 H 5.656516 5.730080 3.432543 5.424212 7.066414 42 H 5.137817 2.884391 3.975484 6.451801 5.662991 43 H 4.967882 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100660 7.351548 7.021486 45 H 6.385635 6.902466 8.649089 6.958702 4.881144 46 H 4.594129 5.277049 6.269382 4.646683 3.731805 47 H 8.330815 8.757046 10.470388 8.705182 6.895198 48 H 7.071110 7.562002 8.627945 7.012795 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376076 0.000000 18 C 6.680964 6.871087 0.000000 19 C 1.387749 2.791077 8.042651 0.000000 20 C 2.762621 1.394962 8.206906 2.430580 0.000000 21 C 3.832508 4.349185 6.861700 4.598945 5.043242 22 C 6.704449 7.352527 1.374925 8.056758 8.617652 23 C 2.371182 2.391544 8.696533 1.389568 1.388636 24 C 7.956120 7.852017 1.474281 9.310959 9.222941 25 C 4.978430 4.408493 7.282080 5.663212 5.153949 26 C 9.169252 9.210940 2.517339 10.538408 10.578975 27 C 8.162263 7.638976 2.491444 9.468318 9.013333 28 C 10.367461 10.208171 3.789822 11.729691 11.589793 29 C 9.484798 8.809038 3.773598 10.774423 10.173941 30 C 10.516852 10.035575 4.287108 11.844813 11.413529 31 C 11.864206 11.255067 5.718535 13.178140 12.623897 32 H 2.750863 3.875857 4.322178 3.984720 4.844645 33 H 4.150753 4.513164 3.658932 5.485816 5.770664 34 H 2.899294 4.129585 4.835635 4.175034 5.123457 35 H 4.565532 3.870041 4.130934 5.586558 5.018391 36 H 3.363662 3.039886 5.372649 4.149519 3.879230 37 H 4.544634 4.663527 4.312681 5.509719 5.607947 38 H 4.046031 2.921000 4.973094 5.105997 4.245967 39 H 3.357232 1.083063 6.672829 3.874101 2.149127 40 H 2.155451 3.874016 8.687989 1.082999 3.416599 41 H 3.846357 2.168142 8.978545 3.405853 1.083820 42 H 3.757876 4.831645 7.139075 4.450080 5.403118 43 H 7.626414 8.394228 2.219636 8.967045 9.645617 44 H 5.868719 4.968080 7.983559 6.453808 5.624160 45 H 9.290359 9.599866 2.749769 10.661670 10.942007 46 H 7.406480 6.686051 2.681212 8.667609 8.048311 47 H 11.295305 11.235190 4.663543 12.666259 12.615660 48 H 9.824338 8.891499 4.640254 11.059935 10.223854 21 22 23 24 25 21 C 0.000000 22 C 6.943529 0.000000 23 C 5.130007 8.900168 0.000000 24 C 7.838905 2.544336 9.852677 0.000000 25 C 2.099242 7.726560 5.714732 7.954816 0.000000 26 C 8.875684 3.033754 11.155504 1.407340 9.062542 27 C 8.003036 3.787533 9.818633 1.406729 7.763411 28 C 9.906663 4.420198 12.263401 2.432170 9.877382 29 C 9.130039 4.971518 11.055674 2.432768 8.695344 30 C 10.028752 5.233344 12.225634 2.812984 9.715985 31 C 11.250164 6.641052 13.498707 4.244427 10.785165 32 H 4.989972 4.226872 4.861452 5.705592 6.084175 33 H 3.204355 3.880157 6.150062 4.679476 3.884461 34 H 2.654966 4.679904 5.113835 6.092484 4.152840 35 H 6.455833 4.891572 5.748004 4.941104 6.582910 36 H 6.208080 5.794532 4.341101 6.430689 6.653212 37 H 7.054675 4.629020 5.957086 5.383671 7.647134 38 H 3.702102 5.725651 5.152248 5.656567 3.169411 39 H 4.719952 7.344055 3.376299 7.485029 4.333619 40 H 5.113701 8.551062 2.165314 10.020542 6.413253 41 H 5.820939 9.491624 2.147142 9.899238 5.615623 42 H 1.080711 7.015113 5.214207 8.232824 3.158100 43 H 7.691227 1.079839 9.873395 2.951835 8.542291 44 H 3.144123 8.542139 6.317041 8.513843 1.081197 45 H 9.027693 2.735458 11.396739 2.167940 9.441639 46 H 7.410829 4.055403 8.919609 2.150498 7.067281 47 H 10.752644 5.077622 13.250708 3.414145 10.782888 48 H 9.454864 5.912853 11.209518 3.415018 8.794017 26 27 28 29 30 26 C 0.000000 27 C 2.419236 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794908 1.388580 2.431776 0.000000 30 C 2.418747 2.418230 1.406744 1.405449 0.000000 31 C 3.727234 3.727624 2.459367 2.459135 1.431443 32 H 6.831100 6.161245 8.101669 7.543506 8.420671 33 H 5.753302 4.998479 6.856771 6.234767 7.071538 34 H 7.117689 6.554813 8.336584 7.860099 8.672291 35 H 6.286225 4.731065 7.231251 5.922684 7.081966 36 H 7.731433 6.402902 8.796273 7.649330 8.767343 37 H 6.553797 5.576875 7.656970 6.835775 7.786752 38 H 6.978461 5.314481 7.832558 6.387575 7.581281 39 H 8.873473 7.092917 9.763116 8.170500 9.456585 40 H 11.189024 10.286709 12.429257 11.620357 12.634570 41 H 11.280864 9.559664 12.219544 10.643289 11.935888 42 H 9.202243 8.557320 10.313811 9.740876 10.566273 43 H 2.922951 4.331334 4.262294 5.333470 5.311594 44 H 9.618394 8.172764 10.319881 8.981395 10.032703 45 H 1.084345 3.408996 2.131668 3.879154 3.393978 46 H 3.398093 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414458 2.162389 48 H 3.879407 2.149696 3.414615 1.084503 2.161048 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389779 3.253813 0.000000 34 H 10.033409 2.624757 1.777929 0.000000 35 H 8.326918 3.063757 4.293055 4.776095 0.000000 36 H 10.051051 2.499780 4.737126 4.549190 1.775339 37 H 9.100672 2.477726 4.869402 4.902243 1.773615 38 H 8.747892 4.050806 2.623052 3.475685 3.514876 39 H 10.607212 4.338211 4.556551 4.591280 3.577594 40 H 13.994735 4.506943 6.160115 4.655398 6.452263 41 H 13.083880 5.824743 6.625286 6.122376 5.582341 42 H 11.834126 4.954500 3.585457 2.555200 6.888084 43 H 6.648785 5.159574 4.729074 5.470678 5.943696 44 H 11.003367 7.017011 4.781301 5.205437 7.182646 45 H 4.589074 6.864606 5.938154 7.127226 6.754539 46 H 4.603499 5.596330 4.534311 6.062970 3.865551 47 H 2.682211 8.978477 7.732986 9.167285 8.253032 48 H 2.681945 8.070590 6.734643 8.387499 6.132290 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842824 0.000000 39 H 3.205530 4.743864 2.432166 0.000000 40 H 4.946119 6.148567 6.084000 4.957014 0.000000 41 H 4.553336 6.318745 4.792740 2.499019 4.304710 42 H 6.468377 7.230198 4.530798 5.379991 4.749024 43 H 6.824757 5.582121 6.726604 8.407000 9.393425 44 H 7.344409 8.397263 3.696004 4.728863 7.239124 45 H 8.043942 6.773279 7.495873 9.373915 11.223381 46 H 5.569463 4.955041 4.423276 6.083618 9.538653 47 H 9.783365 8.575151 8.855450 10.816981 13.327647 48 H 7.891983 7.241884 6.479691 8.146957 11.963994 41 42 43 44 45 41 H 0.000000 42 H 6.270252 0.000000 43 H 10.538443 7.691449 0.000000 44 H 5.900742 4.174122 9.359330 0.000000 45 H 11.715199 9.232246 2.257335 10.079555 0.000000 46 H 8.547429 8.027577 4.805932 7.453376 4.302943 47 H 13.267464 11.112666 4.708281 11.231246 2.452842 48 H 10.589543 10.154133 6.355297 8.962333 4.963633 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690292 0.0620679 0.0589343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1926110465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118599.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1648 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1651 1449. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 1 cycles NFock= 1 Conv=0.58D-09 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13204357D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.73D+02 1.12D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 8.72D+01 2.05D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.03D+00 1.78D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.23D-03 6.66D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.11D-05 2.55D-04. 124 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.51D-08 1.19D-05. 38 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.42D-11 2.81D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.23D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 885 with 147 vectors. Isotropic polarizability for W= 0.000000 374.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92404 -24.72539 -24.71588 -19.15179 -14.43741 Alpha occ. eigenvalues -- -14.37627 -14.34440 -14.34392 -14.33870 -10.28970 Alpha occ. eigenvalues -- -10.28642 -10.27663 -10.26597 -10.26442 -10.24864 Alpha occ. eigenvalues -- -10.24572 -10.24074 -10.23892 -10.23799 -10.22888 Alpha occ. eigenvalues -- -10.22394 -10.21917 -10.21672 -10.21592 -10.21219 Alpha occ. eigenvalues -- -10.20893 -10.20865 -10.20849 -10.20480 -10.20287 Alpha occ. eigenvalues -- -10.18132 -7.98525 -5.94902 -5.94544 -5.94268 Alpha occ. eigenvalues -- -1.23345 -1.22744 -1.09258 -1.03485 -0.97510 Alpha occ. eigenvalues -- -0.91624 -0.91497 -0.87887 -0.87801 -0.85611 Alpha occ. eigenvalues -- -0.82491 -0.80811 -0.79907 -0.77249 -0.76646 Alpha occ. eigenvalues -- -0.76529 -0.74636 -0.72953 -0.67424 -0.65859 Alpha occ. eigenvalues -- -0.64025 -0.63994 -0.63805 -0.62692 -0.60962 Alpha occ. eigenvalues -- -0.60162 -0.58968 -0.56563 -0.56160 -0.54771 Alpha occ. eigenvalues -- -0.54223 -0.53638 -0.51976 -0.51711 -0.49959 Alpha occ. eigenvalues -- -0.49523 -0.48538 -0.47758 -0.47596 -0.46706 Alpha occ. eigenvalues -- -0.46549 -0.45812 -0.45258 -0.44771 -0.44332 Alpha occ. eigenvalues -- -0.43938 -0.43663 -0.43384 -0.43106 -0.42671 Alpha occ. eigenvalues -- -0.41532 -0.40548 -0.40238 -0.39337 -0.38938 Alpha occ. eigenvalues -- -0.37958 -0.37703 -0.37243 -0.36957 -0.36708 Alpha occ. eigenvalues -- -0.36407 -0.36131 -0.35966 -0.35362 -0.34954 Alpha occ. eigenvalues -- -0.33785 -0.32773 -0.30511 -0.29860 -0.29514 Alpha occ. eigenvalues -- -0.29138 -0.28480 -0.27851 -0.27408 -0.27176 Alpha occ. eigenvalues -- -0.26500 -0.25105 -0.23014 Alpha virt. eigenvalues -- -0.06652 -0.03295 -0.01842 -0.01617 -0.00903 Alpha virt. eigenvalues -- -0.00665 0.00912 0.02767 0.03323 0.03850 Alpha virt. eigenvalues -- 0.07645 0.08181 0.09431 0.10127 0.10344 Alpha virt. eigenvalues -- 0.11867 0.12090 0.12262 0.13135 0.13963 Alpha virt. eigenvalues -- 0.14106 0.14373 0.14672 0.14913 0.15913 Alpha virt. eigenvalues -- 0.16428 0.16866 0.16995 0.17491 0.17605 Alpha virt. eigenvalues -- 0.18136 0.19174 0.19320 0.20148 0.20618 Alpha virt. eigenvalues -- 0.20837 0.21543 0.22120 0.22977 0.23683 Alpha virt. eigenvalues -- 0.24297 0.24730 0.25355 0.26101 0.26911 Alpha virt. eigenvalues -- 0.28355 0.29481 0.29582 0.30405 0.31494 Alpha virt. eigenvalues -- 0.32419 0.32606 0.33654 0.34557 0.35859 Alpha virt. eigenvalues -- 0.36682 0.37448 0.37948 0.39427 0.39635 Alpha virt. eigenvalues -- 0.42210 0.42808 0.43820 0.44183 0.47284 Alpha virt. eigenvalues -- 0.47891 0.48932 0.49187 0.49989 0.50697 Alpha virt. eigenvalues -- 0.51100 0.51514 0.51618 0.52180 0.53205 Alpha virt. eigenvalues -- 0.53406 0.53661 0.53811 0.54063 0.55318 Alpha virt. eigenvalues -- 0.55927 0.56149 0.56423 0.57246 0.57427 Alpha virt. eigenvalues -- 0.57879 0.58011 0.58289 0.58705 0.59219 Alpha virt. eigenvalues -- 0.59515 0.59773 0.60645 0.61165 0.61437 Alpha virt. eigenvalues -- 0.62367 0.63400 0.63528 0.64274 0.64514 Alpha virt. eigenvalues -- 0.64617 0.64834 0.64987 0.65326 0.66521 Alpha virt. eigenvalues -- 0.67346 0.68437 0.69819 0.70099 0.71229 Alpha virt. eigenvalues -- 0.71575 0.72640 0.73111 0.73628 0.74755 Alpha virt. eigenvalues -- 0.75871 0.76428 0.77293 0.77344 0.77781 Alpha virt. eigenvalues -- 0.78252 0.78754 0.78843 0.79503 0.79626 Alpha virt. eigenvalues -- 0.80498 0.80821 0.81434 0.81862 0.82485 Alpha virt. eigenvalues -- 0.82739 0.82974 0.83318 0.84403 0.85123 Alpha virt. eigenvalues -- 0.85786 0.85950 0.86583 0.86851 0.87333 Alpha virt. eigenvalues -- 0.87856 0.88339 0.88959 0.89213 0.90551 Alpha virt. eigenvalues -- 0.91446 0.92034 0.93102 0.93757 0.94167 Alpha virt. eigenvalues -- 0.94658 0.95098 0.96330 0.96889 0.97668 Alpha virt. eigenvalues -- 0.97960 0.98567 0.99455 1.00617 1.01334 Alpha virt. eigenvalues -- 1.02634 1.03902 1.04448 1.05977 1.08067 Alpha virt. eigenvalues -- 1.09556 1.10697 1.11616 1.12090 1.13131 Alpha virt. eigenvalues -- 1.13939 1.14539 1.15583 1.16343 1.16736 Alpha virt. eigenvalues -- 1.17718 1.18380 1.20035 1.20964 1.21335 Alpha virt. eigenvalues -- 1.22023 1.22573 1.24793 1.25971 1.26838 Alpha virt. eigenvalues -- 1.27200 1.27639 1.29695 1.29880 1.31400 Alpha virt. eigenvalues -- 1.32027 1.32995 1.33736 1.34679 1.35034 Alpha virt. eigenvalues -- 1.35368 1.36469 1.36827 1.37127 1.37347 Alpha virt. eigenvalues -- 1.37922 1.38419 1.38759 1.39974 1.40559 Alpha virt. eigenvalues -- 1.41634 1.42616 1.43043 1.43652 1.44999 Alpha virt. eigenvalues -- 1.45740 1.46623 1.47434 1.48218 1.49095 Alpha virt. eigenvalues -- 1.50610 1.51177 1.52248 1.52601 1.54237 Alpha virt. eigenvalues -- 1.55660 1.57256 1.58903 1.61682 1.62558 Alpha virt. eigenvalues -- 1.63867 1.65305 1.67091 1.67750 1.69766 Alpha virt. eigenvalues -- 1.71188 1.72122 1.73884 1.74071 1.74710 Alpha virt. eigenvalues -- 1.75538 1.75886 1.76822 1.77006 1.78527 Alpha virt. eigenvalues -- 1.79127 1.79925 1.80183 1.80737 1.81138 Alpha virt. eigenvalues -- 1.81444 1.82321 1.83939 1.84285 1.84985 Alpha virt. eigenvalues -- 1.85988 1.87127 1.88233 1.88939 1.89784 Alpha virt. eigenvalues -- 1.90651 1.91131 1.91239 1.92404 1.92578 Alpha virt. eigenvalues -- 1.93070 1.93209 1.94006 1.94701 1.95395 Alpha virt. eigenvalues -- 1.96237 1.96287 1.96989 1.97220 1.98894 Alpha virt. eigenvalues -- 1.99272 2.00087 2.02027 2.02633 2.04005 Alpha virt. eigenvalues -- 2.04595 2.05173 2.05578 2.06105 2.07123 Alpha virt. eigenvalues -- 2.07282 2.08728 2.09782 2.10474 2.11221 Alpha virt. eigenvalues -- 2.11465 2.12145 2.13489 2.14365 2.14913 Alpha virt. eigenvalues -- 2.16196 2.16965 2.18531 2.19901 2.21242 Alpha virt. eigenvalues -- 2.21889 2.23121 2.23653 2.24897 2.25088 Alpha virt. eigenvalues -- 2.26070 2.26452 2.26997 2.27225 2.29245 Alpha virt. eigenvalues -- 2.29309 2.30011 2.30335 2.31036 2.32193 Alpha virt. eigenvalues -- 2.33618 2.34282 2.35162 2.36275 2.37225 Alpha virt. eigenvalues -- 2.37746 2.38953 2.39725 2.40050 2.40405 Alpha virt. eigenvalues -- 2.41092 2.43171 2.44618 2.45050 2.46046 Alpha virt. eigenvalues -- 2.47126 2.47984 2.48226 2.49106 2.49356 Alpha virt. eigenvalues -- 2.49656 2.51674 2.52431 2.53282 2.55048 Alpha virt. eigenvalues -- 2.56109 2.56365 2.57121 2.57634 2.57935 Alpha virt. eigenvalues -- 2.58209 2.58901 2.59279 2.60174 2.60486 Alpha virt. eigenvalues -- 2.60965 2.63110 2.64033 2.64866 2.65255 Alpha virt. eigenvalues -- 2.66932 2.67506 2.68016 2.68097 2.69345 Alpha virt. eigenvalues -- 2.70776 2.72025 2.74190 2.74769 2.75280 Alpha virt. eigenvalues -- 2.76195 2.77674 2.78316 2.79339 2.81197 Alpha virt. eigenvalues -- 2.81989 2.82923 2.83163 2.85906 2.87894 Alpha virt. eigenvalues -- 2.88937 2.90414 2.90568 2.92551 2.93246 Alpha virt. eigenvalues -- 2.95099 2.96925 3.00053 3.02827 3.04100 Alpha virt. eigenvalues -- 3.05109 3.05521 3.07379 3.09127 3.11684 Alpha virt. eigenvalues -- 3.12492 3.17097 3.17715 3.18763 3.18986 Alpha virt. eigenvalues -- 3.22772 3.24887 3.25321 3.29915 3.31116 Alpha virt. eigenvalues -- 3.34493 3.35445 3.38118 3.39456 3.44566 Alpha virt. eigenvalues -- 3.45814 3.46568 3.46941 3.48674 3.50949 Alpha virt. eigenvalues -- 3.53212 3.54638 3.55784 3.76784 3.77517 Alpha virt. eigenvalues -- 3.82311 3.94806 4.00734 4.04043 4.04736 Alpha virt. eigenvalues -- 4.06946 4.08651 4.12178 4.13132 4.14091 Alpha virt. eigenvalues -- 4.14673 4.17231 4.20335 4.26530 4.29942 Alpha virt. eigenvalues -- 4.33392 4.35717 4.39460 4.41351 4.41521 Alpha virt. eigenvalues -- 4.42438 4.46365 4.50721 4.56594 4.62332 Alpha virt. eigenvalues -- 4.62503 4.73488 4.83967 4.89245 5.26719 Alpha virt. eigenvalues -- 5.63725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.389643 -0.000077 -0.000000 -0.000013 0.000015 -0.084266 2 F -0.000077 9.101678 -0.000001 0.000014 -0.000322 -0.000000 3 F -0.000000 -0.000001 9.086455 0.000000 -0.000000 -0.000000 4 O -0.000013 0.000014 0.000000 8.233733 -0.005136 0.003521 5 N 0.000015 -0.000322 -0.000000 -0.005136 6.700196 0.000009 6 N -0.084266 -0.000000 -0.000000 0.003521 0.000009 6.916511 7 N -0.000001 -0.000002 -0.000000 -0.018317 0.259588 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.074043 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001437 0.001049 0.000000 0.218523 -0.033986 -0.003115 11 C -0.060278 -0.006974 -0.000000 -0.059377 0.003312 -0.058911 12 C 0.002249 -0.004351 -0.000000 -0.041028 0.238377 -0.003382 13 C -0.000145 -0.057928 0.000030 -0.050690 -0.006418 0.000053 14 C 0.003002 0.000085 -0.000000 -0.003309 -0.000069 -0.006541 15 C 0.284004 0.000013 0.000000 -0.003054 0.000288 0.437070 16 C -0.000070 0.271516 0.003292 0.002981 -0.000396 0.000000 17 C 0.000004 0.002875 0.003103 -0.007087 0.001100 0.000001 18 C -0.075907 0.000000 -0.000000 0.000311 -0.000004 0.406218 19 C -0.000001 -0.037144 -0.037757 -0.000054 -0.000041 0.000000 20 C -0.000000 -0.000005 -0.041400 0.000906 -0.000001 0.000000 21 C -0.000001 -0.000016 0.000000 -0.000209 0.390390 -0.000000 22 C 0.307891 0.000000 0.000000 -0.000009 -0.000000 -0.108738 23 C -0.000000 0.002471 0.289393 -0.000013 0.000011 0.000000 24 C 0.004263 0.000000 0.000000 0.000012 -0.000000 -0.062273 25 C 0.000000 -0.000000 0.000000 0.000286 -0.099931 -0.000000 26 C 0.000294 0.000000 0.000000 0.000000 0.000000 0.005121 27 C 0.000138 -0.000000 0.000000 -0.000053 0.000000 -0.010490 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000109 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000790 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001275 0.015384 0.000000 0.003238 -0.000005 0.003934 33 H -0.001003 0.000141 0.000000 -0.000380 -0.036488 0.002436 34 H 0.001286 0.013666 0.000000 0.003430 -0.032547 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-0.000000 36 H -0.028615 -0.000047 0.000027 -0.000001 -0.000003 -0.000000 37 H 0.591530 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364312 -0.000053 -0.000000 0.000001 -0.000022 39 H 0.000007 -0.000053 0.573290 0.000010 -0.005295 -0.000000 40 H -0.000000 -0.000000 0.000010 0.559650 -0.000122 0.000002 41 H 0.000000 0.000001 -0.005295 -0.000122 0.574233 -0.000000 42 H 0.000000 -0.000022 -0.000000 0.000002 -0.000000 0.504283 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000131 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030786 0.000000 -0.000021 0.000147 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000238 -0.000000 -0.000000 5 N 0.000000 0.005182 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004498 -0.000000 -0.000009 0.019079 0.000001 -0.000002 7 N 0.000000 -0.048134 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041327 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000560 0.000551 10 C 0.000000 0.000002 0.000000 0.000004 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000000 -0.000143 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000002 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000004 -0.000000 -0.000000 15 C 0.002159 -0.000000 -0.000000 -0.000484 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000007 -0.000000 0.000000 0.000000 0.000000 18 C -0.004408 0.000000 -0.012462 -0.012496 -0.000179 -0.000173 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005780 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.357175 -0.000000 0.005167 0.000668 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007395 0.000000 -0.034477 -0.042691 0.002995 0.003261 25 C 0.000000 0.399177 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002758 -0.000000 0.367241 0.005189 -0.030162 0.000547 27 C -0.000243 0.000000 0.005288 0.369973 0.000614 -0.030581 28 C 0.000109 0.000000 -0.035764 0.000479 0.373900 0.004425 29 C 0.000003 -0.000000 0.000541 -0.038063 0.004346 0.374597 30 C -0.000000 -0.000000 0.003744 0.004014 -0.041827 -0.042745 31 C 0.000000 0.000000 -0.000222 -0.000206 -0.006485 -0.006654 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000016 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 0.000176 -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 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000005 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 -0.000131 -0.000000 -0.000000 0.000000 0.000000 43 H 0.506575 -0.000000 0.002158 -0.000012 -0.000001 0.000000 44 H -0.000000 0.536953 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002158 -0.000000 0.584224 -0.000144 -0.005161 0.000016 46 H -0.000012 -0.000000 -0.000144 0.574039 0.000015 -0.005193 47 H -0.000001 0.000000 -0.005161 0.000015 0.569686 -0.000146 48 H 0.000000 0.000000 0.000016 -0.005193 -0.000146 0.571525 Mulliken charges: 1 1 S 0.260919 2 F -0.301783 3 F -0.300196 4 O -0.588074 5 N -0.259149 6 N -0.468644 7 N -0.324521 8 N -0.499805 9 N -0.534755 10 C 0.245578 11 C -0.098752 12 C -0.070863 13 C 0.030842 14 C -0.312912 15 C 0.065050 16 C 0.318460 17 C -0.130318 18 C 0.255944 19 C -0.193311 20 C -0.144477 21 C 0.285486 22 C -0.339728 23 C 0.355064 24 C 0.096260 25 C 0.230210 26 C -0.135539 27 C -0.125237 28 C -0.093049 29 C -0.087047 30 C 0.090965 31 C 0.253776 32 H 0.127216 33 H 0.165331 34 H 0.155270 35 H 0.133194 36 H 0.117059 37 H 0.116626 38 H 0.334494 39 H 0.122602 40 H 0.137639 41 H 0.124966 42 H 0.167509 43 H 0.167451 44 H 0.142650 45 H 0.119882 46 H 0.125307 47 H 0.131838 48 H 0.130571 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.260919 2 F -0.301783 3 F -0.300196 4 O -0.253580 5 N -0.259149 6 N -0.468644 7 N -0.324521 8 N -0.499805 9 N -0.534755 10 C 0.245578 11 C 0.028465 12 C 0.249738 13 C 0.030842 14 C 0.053966 15 C 0.065050 16 C 0.318460 17 C -0.007717 18 C 0.255944 19 C -0.055671 20 C -0.019511 21 C 0.452996 22 C -0.172277 23 C 0.355064 24 C 0.096260 25 C 0.372859 26 C -0.015657 27 C 0.000071 28 C 0.038789 29 C 0.043524 30 C 0.090965 31 C 0.253776 APT charges: 1 1 S -0.237300 2 F -0.668868 3 F -0.706611 4 O -0.911651 5 N -0.339330 6 N -0.679028 7 N -0.432651 8 N -0.638816 9 N -0.643272 10 C 0.722649 11 C 0.075520 12 C 0.322759 13 C -0.264333 14 C 0.020242 15 C 0.513493 16 C 0.734502 17 C 0.048950 18 C 0.078393 19 C -0.262219 20 C -0.199430 21 C 0.412681 22 C -0.012158 23 C 0.836565 24 C 0.428761 25 C 0.335837 26 C -0.227552 27 C -0.254651 28 C 0.106397 29 C 0.135713 30 C -0.201623 31 C 0.552976 32 H -0.000625 33 H -0.022280 34 H 0.053674 35 H 0.023470 36 H -0.015638 37 H -0.022882 38 H 0.507464 39 H 0.105088 40 H 0.099246 41 H 0.065239 42 H 0.111934 43 H 0.118810 44 H 0.073584 45 H 0.052908 46 H 0.098943 47 H 0.053800 48 H 0.051321 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.237300 2 F -0.668868 3 F -0.706611 4 O -0.404186 5 N -0.339330 6 N -0.679028 7 N -0.432651 8 N -0.638816 9 N -0.643272 10 C 0.722649 11 C 0.074896 12 C 0.354153 13 C -0.264333 14 C 0.005191 15 C 0.513493 16 C 0.734502 17 C 0.154038 18 C 0.078393 19 C -0.162973 20 C -0.134191 21 C 0.524615 22 C 0.106652 23 C 0.836565 24 C 0.428761 25 C 0.409421 26 C -0.174645 27 C -0.155708 28 C 0.160196 29 C 0.187033 30 C -0.201623 31 C 0.552976 Electronic spatial extent (au): = 17592.2685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4562 Y= -3.4348 Z= 5.4803 Tot= 8.4618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.9855 YY= -190.6715 ZZ= -166.9580 XY= -5.9528 XZ= 26.0012 YZ= -5.6487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4472 YY= 12.8668 ZZ= 36.5803 XY= -5.9528 XZ= 26.0012 YZ= -5.6487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -637.2034 YYY= 6.2399 ZZZ= -36.7937 XYY= 13.3157 XXY= -144.9251 XXZ= 230.4232 XZZ= -28.1308 YZZ= 15.3786 YYZ= -36.4126 XYZ= 25.7879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26024.0732 YYYY= -3114.1187 ZZZZ= -1955.0955 XXXY= -792.7749 XXXZ= 1677.8531 YYYX= 361.9130 YYYZ= 36.1643 ZZZX= 27.2382 ZZZY= 151.0652 XXYY= -3942.1502 XXZZ= -3421.3309 YYZZ= -830.8244 XXYZ= 104.9790 YYXZ= 59.4224 ZZXY= -56.2012 N-N= 3.075192611047D+03 E-N=-1.035124574174D+04 KE= 1.781548288316D+03 Exact polarizability: 505.700 51.764 239.985 -41.568 -67.507 378.015 Approx polarizability: 570.964 59.486 282.388 -56.990 -90.584 493.898 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6812 -1.0224 -0.0008 -0.0007 0.0004 7.3092 Low frequencies --- 10.5005 14.5455 22.7377 Diagonal vibrational polarizability: 71.0167733 193.6418998 78.3350309 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 10.3257 14.4056 22.6767 Red. masses -- 5.6813 5.1220 7.7638 Frc consts -- 0.0004 0.0006 0.0024 IR Inten -- 0.3842 0.2839 0.4165 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.09 -0.01 -0.02 -0.09 -0.05 -0.03 0.03 -0.10 2 9 0.02 0.06 0.03 0.03 0.01 0.02 0.10 0.02 0.02 3 9 -0.03 0.05 0.09 -0.05 0.07 0.10 -0.06 -0.07 0.20 4 8 -0.00 -0.08 -0.04 -0.02 -0.04 -0.06 -0.07 0.06 -0.11 5 7 0.07 -0.00 -0.07 0.06 -0.01 -0.04 -0.04 0.02 -0.05 6 7 -0.02 -0.03 0.01 -0.01 -0.02 -0.03 0.03 0.06 -0.07 7 7 0.07 -0.03 -0.09 0.05 -0.02 -0.05 -0.13 0.03 -0.07 8 7 0.10 0.03 -0.10 0.09 0.01 -0.02 -0.11 -0.03 0.02 9 7 -0.06 0.17 0.06 -0.02 0.11 0.08 0.17 -0.13 0.17 10 6 0.01 -0.03 -0.02 0.00 -0.03 -0.04 -0.01 0.04 -0.08 11 6 -0.01 -0.04 0.00 -0.01 -0.04 -0.05 0.02 0.05 -0.12 12 6 0.04 -0.01 -0.05 0.04 -0.02 -0.05 0.02 0.04 -0.09 13 6 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 14 6 -0.03 -0.06 0.02 -0.02 -0.03 -0.05 0.05 0.09 -0.15 15 6 -0.01 -0.05 0.00 -0.01 -0.05 -0.04 0.01 0.05 -0.10 16 6 0.00 0.03 0.03 0.01 0.02 0.03 0.03 0.00 0.04 17 6 -0.02 -0.04 0.01 -0.04 -0.00 0.01 -0.09 -0.01 0.01 18 6 -0.01 -0.05 0.00 -0.02 -0.03 -0.02 0.01 0.04 -0.04 19 6 -0.01 0.05 0.06 -0.01 0.04 0.06 0.02 -0.03 0.11 20 6 -0.03 -0.02 0.03 -0.05 0.02 0.05 -0.11 -0.04 0.08 21 6 0.09 0.04 -0.08 0.08 0.01 -0.02 -0.02 -0.02 0.01 22 6 -0.01 -0.08 -0.01 -0.02 -0.07 -0.03 -0.02 0.03 -0.05 23 6 -0.02 0.03 0.06 -0.03 0.04 0.07 -0.05 -0.05 0.13 24 6 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.04 0.01 -0.00 25 6 0.09 -0.02 -0.11 0.07 -0.01 -0.04 -0.17 -0.01 -0.03 26 6 0.01 -0.18 -0.04 -0.06 0.21 0.08 0.02 -0.07 0.02 27 6 -0.06 0.19 0.07 0.03 -0.18 -0.05 0.08 0.06 0.02 28 6 0.00 -0.13 -0.03 -0.06 0.24 0.10 0.05 -0.11 0.07 29 6 -0.07 0.23 0.08 0.03 -0.15 -0.03 0.12 0.03 0.06 30 6 -0.04 0.08 0.04 -0.02 0.05 0.04 0.10 -0.06 0.08 31 6 -0.05 0.13 0.05 -0.02 0.08 0.06 0.13 -0.10 0.13 32 1 -0.02 -0.01 0.01 -0.01 -0.04 -0.05 0.03 0.01 -0.14 33 1 0.05 -0.02 -0.07 0.05 -0.04 -0.07 0.03 0.08 -0.15 34 1 0.05 0.03 -0.03 0.06 -0.01 -0.03 0.09 0.03 -0.06 35 1 -0.02 -0.08 0.02 -0.01 -0.03 -0.05 0.05 0.12 -0.13 36 1 -0.03 -0.05 0.02 -0.02 -0.01 -0.06 0.06 0.09 -0.17 37 1 -0.05 -0.06 0.04 -0.03 -0.04 -0.06 0.05 0.08 -0.18 38 1 0.02 -0.07 -0.06 -0.00 -0.04 -0.05 -0.11 0.05 -0.11 39 1 -0.02 -0.07 -0.01 -0.05 -0.02 -0.01 -0.14 0.00 -0.02 40 1 -0.00 0.09 0.08 0.01 0.06 0.08 0.07 -0.04 0.15 41 1 -0.04 -0.04 0.04 -0.07 0.02 0.05 -0.16 -0.05 0.10 42 1 0.09 0.07 -0.06 0.09 0.02 -0.01 0.05 -0.03 0.04 43 1 -0.00 -0.09 -0.01 -0.02 -0.10 -0.03 -0.04 0.02 -0.04 44 1 0.10 -0.04 -0.13 0.06 -0.01 -0.04 -0.25 -0.01 -0.03 45 1 0.05 -0.35 -0.09 -0.10 0.37 0.13 -0.02 -0.12 0.01 46 1 -0.09 0.31 0.11 0.07 -0.33 -0.11 0.10 0.13 -0.00 47 1 0.03 -0.26 -0.07 -0.10 0.40 0.16 0.04 -0.17 0.09 48 1 -0.10 0.39 0.13 0.07 -0.29 -0.07 0.15 0.07 0.07 4 5 6 A A A Frequencies -- 36.8870 40.9096 49.2430 Red. masses -- 9.3232 7.7066 7.4493 Frc consts -- 0.0075 0.0076 0.0106 IR Inten -- 0.2441 1.9204 0.3214 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.01 0.04 0.03 -0.14 -0.02 -0.07 0.22 0.03 2 9 0.01 -0.00 -0.01 -0.05 0.34 0.07 -0.01 0.08 -0.01 3 9 -0.02 0.36 0.03 0.07 -0.12 -0.07 -0.01 0.06 -0.02 4 8 0.07 -0.06 0.01 0.03 0.04 0.00 0.01 -0.08 -0.06 5 7 -0.05 -0.08 -0.01 -0.01 0.04 0.02 0.04 -0.08 0.01 6 7 0.04 -0.04 0.02 -0.00 0.03 0.02 0.01 -0.14 -0.06 7 7 -0.13 -0.09 -0.04 -0.16 0.02 -0.04 -0.11 -0.11 -0.04 8 7 -0.27 -0.24 -0.10 -0.09 -0.01 0.09 0.16 0.01 0.25 9 7 0.00 0.05 -0.02 -0.02 0.05 -0.01 -0.02 0.08 0.04 10 6 0.05 -0.05 0.01 0.02 0.06 0.01 0.01 -0.07 -0.05 11 6 0.04 -0.04 0.03 -0.01 0.05 0.02 0.00 -0.08 -0.05 12 6 0.03 -0.03 -0.00 0.05 0.07 -0.01 0.06 -0.08 -0.05 13 6 0.05 -0.02 -0.00 0.02 0.06 0.00 0.01 -0.05 -0.04 14 6 0.04 -0.07 0.05 -0.04 0.02 0.04 0.01 -0.08 -0.05 15 6 0.04 -0.03 0.03 0.00 0.00 0.01 -0.01 -0.05 -0.04 16 6 0.02 0.04 -0.00 -0.01 0.18 0.02 -0.01 0.03 -0.02 17 6 0.06 0.03 0.00 0.07 -0.11 -0.05 0.02 -0.10 -0.06 18 6 0.04 -0.02 0.02 0.02 -0.07 -0.01 -0.02 0.01 -0.02 19 6 -0.00 0.16 0.01 0.00 0.13 0.00 -0.02 0.07 -0.01 20 6 0.03 0.15 0.01 0.09 -0.18 -0.07 0.02 -0.07 -0.05 21 6 -0.14 -0.17 -0.05 0.03 0.02 0.10 0.20 -0.01 0.19 22 6 0.05 0.01 0.03 0.04 -0.17 -0.03 -0.07 0.21 0.03 23 6 0.00 0.22 0.02 0.06 -0.06 -0.05 -0.00 0.02 -0.03 24 6 0.04 -0.02 0.01 0.01 -0.05 -0.01 -0.01 -0.03 -0.02 25 6 -0.26 -0.18 -0.09 -0.19 -0.02 0.01 -0.03 -0.05 0.10 26 6 0.04 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.04 -0.02 27 6 0.03 -0.02 0.01 0.01 -0.06 -0.01 -0.01 -0.02 -0.02 28 6 0.04 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.03 -0.01 29 6 0.02 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.00 -0.01 30 6 0.02 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 31 6 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.02 0.04 0.02 32 1 0.04 -0.03 0.04 -0.02 0.08 0.03 -0.01 -0.07 -0.05 33 1 0.02 0.03 -0.04 0.06 0.10 -0.08 0.07 -0.08 -0.11 34 1 0.07 -0.04 0.01 0.13 0.07 0.02 0.12 -0.09 -0.03 35 1 0.04 -0.08 0.04 -0.04 -0.01 0.03 0.02 -0.09 -0.04 36 1 0.04 -0.07 0.06 -0.04 0.03 0.05 0.01 -0.07 -0.06 37 1 0.03 -0.06 0.07 -0.05 0.02 0.06 0.00 -0.08 -0.04 38 1 0.02 -0.07 -0.02 -0.04 0.02 -0.05 -0.04 -0.09 -0.08 39 1 0.07 -0.02 -0.00 0.10 -0.21 -0.06 0.04 -0.17 -0.07 40 1 -0.02 0.21 0.01 -0.02 0.23 0.02 -0.03 0.14 0.00 41 1 0.04 0.19 0.02 0.13 -0.32 -0.11 0.02 -0.11 -0.06 42 1 -0.10 -0.18 -0.04 0.13 0.04 0.15 0.35 0.02 0.27 43 1 0.05 0.03 0.03 0.06 -0.26 -0.06 -0.10 0.36 0.08 44 1 -0.34 -0.21 -0.12 -0.30 -0.04 -0.01 -0.12 -0.06 0.09 45 1 0.05 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.07 -0.03 46 1 0.02 -0.02 0.01 0.01 -0.09 -0.01 -0.01 -0.01 -0.02 47 1 0.04 0.01 -0.02 -0.00 0.04 0.00 -0.02 -0.04 -0.00 48 1 0.01 -0.00 -0.00 -0.00 -0.06 -0.02 -0.00 0.01 -0.00 7 8 9 A A A Frequencies -- 56.4367 66.3049 71.9772 Red. masses -- 9.1774 6.2156 7.2195 Frc consts -- 0.0172 0.0161 0.0220 IR Inten -- 1.2560 0.3871 0.6459 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.15 0.02 -0.04 0.04 -0.03 0.12 -0.01 -0.04 2 9 -0.01 0.01 0.03 -0.02 0.18 0.05 -0.17 0.01 0.03 3 9 0.01 -0.08 0.00 0.00 -0.01 0.03 -0.09 0.10 -0.06 4 8 -0.01 0.05 0.04 -0.00 -0.00 -0.01 -0.07 -0.06 0.06 5 7 -0.02 0.05 0.02 0.07 -0.05 0.05 -0.07 -0.03 0.01 6 7 0.02 -0.14 -0.07 -0.01 -0.03 -0.04 -0.01 0.06 -0.06 7 7 0.08 0.08 0.06 0.25 0.09 0.19 -0.01 -0.05 0.02 8 7 -0.10 -0.01 -0.10 -0.09 -0.17 -0.06 0.07 0.07 0.01 9 7 -0.02 0.38 0.19 0.02 -0.08 0.00 0.21 -0.05 0.18 10 6 -0.02 0.05 0.04 0.01 -0.03 -0.02 -0.07 -0.06 0.05 11 6 -0.02 0.04 0.03 -0.00 -0.05 -0.06 -0.02 -0.02 0.09 12 6 -0.03 0.05 0.04 0.05 -0.06 0.01 -0.12 -0.05 0.05 13 6 -0.02 0.04 0.03 0.00 -0.00 0.00 -0.07 -0.08 0.03 14 6 -0.08 0.03 0.03 0.00 -0.01 -0.09 -0.09 -0.10 0.15 15 6 0.00 0.01 -0.02 -0.01 -0.04 -0.05 0.02 0.03 -0.01 16 6 -0.01 0.01 0.03 -0.01 0.09 0.03 -0.12 -0.01 0.01 17 6 -0.02 0.06 0.04 0.02 -0.10 -0.02 -0.02 -0.13 0.00 18 6 0.04 -0.15 -0.08 -0.03 0.04 -0.02 0.03 0.05 -0.11 19 6 0.00 -0.03 0.01 -0.01 0.10 0.04 -0.12 0.05 -0.01 20 6 -0.01 0.02 0.03 0.02 -0.11 -0.01 -0.02 -0.08 -0.03 21 6 -0.12 -0.01 -0.08 -0.14 -0.20 -0.10 -0.02 0.05 0.01 22 6 0.02 -0.01 -0.05 -0.05 0.09 -0.01 0.09 0.01 -0.11 23 6 0.00 -0.03 0.02 0.00 -0.01 0.02 -0.08 0.02 -0.03 24 6 0.05 -0.22 -0.10 -0.03 0.05 -0.01 0.03 0.06 -0.10 25 6 0.02 0.04 -0.01 0.15 0.01 0.12 0.07 0.01 0.02 26 6 0.04 -0.21 -0.08 -0.03 0.04 -0.00 0.01 0.04 -0.06 27 6 0.08 -0.24 -0.10 -0.02 0.06 -0.00 0.09 0.07 -0.10 28 6 0.03 -0.12 -0.03 -0.03 0.03 0.01 0.04 0.03 -0.01 29 6 0.07 -0.15 -0.06 -0.01 0.05 0.00 0.12 0.06 -0.05 30 6 0.04 -0.06 -0.01 -0.01 0.02 0.00 0.09 0.03 -0.01 31 6 0.01 0.16 0.08 0.00 -0.03 0.00 0.14 -0.00 0.07 32 1 -0.01 0.06 0.05 -0.01 -0.06 -0.07 0.03 0.02 0.16 33 1 -0.03 0.04 0.06 0.05 -0.07 -0.01 -0.12 -0.06 0.10 34 1 -0.05 0.05 0.03 0.07 -0.08 0.01 -0.17 -0.03 0.03 35 1 -0.11 0.02 -0.00 0.01 0.01 -0.07 -0.17 -0.13 0.06 36 1 -0.10 0.03 0.07 0.00 0.01 -0.10 -0.12 -0.17 0.25 37 1 -0.08 0.03 0.02 -0.00 -0.02 -0.11 -0.02 -0.06 0.18 38 1 0.02 0.06 0.06 0.07 0.02 0.05 -0.07 -0.06 0.05 39 1 -0.02 0.09 0.05 0.03 -0.17 -0.04 0.01 -0.19 0.01 40 1 0.01 -0.07 0.01 -0.03 0.18 0.06 -0.16 0.12 -0.02 41 1 -0.01 0.03 0.03 0.03 -0.19 -0.03 0.02 -0.11 -0.05 42 1 -0.21 -0.04 -0.14 -0.31 -0.33 -0.23 -0.06 0.08 0.01 43 1 0.02 0.03 -0.04 -0.06 0.15 0.01 0.13 -0.01 -0.14 44 1 0.08 0.06 0.00 0.26 0.10 0.20 0.13 0.02 0.02 45 1 0.03 -0.23 -0.08 -0.04 0.03 -0.00 -0.03 0.04 -0.07 46 1 0.09 -0.27 -0.13 -0.02 0.07 -0.01 0.11 0.09 -0.13 47 1 0.01 -0.08 -0.00 -0.03 0.01 0.01 0.01 0.01 0.02 48 1 0.08 -0.13 -0.05 -0.00 0.05 0.00 0.16 0.06 -0.05 10 11 12 A A A Frequencies -- 95.5384 123.6322 138.2124 Red. masses -- 5.7986 4.2231 7.9378 Frc consts -- 0.0312 0.0380 0.0893 IR Inten -- 3.3308 3.6512 7.3111 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.04 0.05 2 9 -0.02 -0.01 -0.03 0.09 -0.02 -0.07 0.13 -0.05 -0.02 3 9 -0.09 0.13 0.05 -0.01 -0.00 0.05 0.05 0.10 0.07 4 8 -0.06 0.03 -0.05 0.02 -0.07 -0.12 0.07 0.04 0.05 5 7 -0.10 -0.01 -0.05 -0.02 0.02 -0.07 -0.05 0.01 -0.01 6 7 0.05 0.08 0.07 -0.02 0.03 0.02 -0.09 0.06 0.05 7 7 -0.01 0.06 0.02 0.00 0.15 0.02 -0.03 0.00 -0.00 8 7 0.03 0.09 0.04 -0.04 -0.00 0.12 0.00 0.05 -0.01 9 7 -0.09 0.12 -0.13 0.01 -0.00 0.03 0.09 -0.02 0.38 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.04 0.01 0.02 11 6 0.06 0.03 -0.04 -0.02 0.02 0.06 0.01 -0.00 0.01 12 6 -0.11 -0.01 -0.04 0.04 0.04 -0.13 -0.04 0.02 0.03 13 6 -0.02 -0.11 -0.06 0.02 0.00 -0.08 0.07 -0.04 -0.02 14 6 0.21 0.07 -0.06 -0.09 -0.17 0.21 0.14 0.08 -0.05 15 6 0.03 0.07 0.04 -0.01 0.03 0.03 -0.05 0.01 0.07 16 6 -0.03 -0.03 -0.03 0.05 -0.02 -0.06 0.09 -0.03 -0.01 17 6 -0.02 -0.19 -0.07 -0.02 0.02 -0.06 0.09 -0.11 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.00 0.00 -0.07 0.06 0.00 19 6 -0.05 0.04 0.01 0.05 -0.03 -0.02 0.08 0.00 0.02 20 6 -0.04 -0.15 -0.04 -0.03 0.02 -0.02 0.09 -0.11 -0.02 21 6 -0.08 0.01 -0.03 -0.04 -0.08 -0.01 -0.03 0.04 -0.01 22 6 0.03 -0.06 0.06 0.01 -0.02 -0.00 -0.01 0.02 0.00 23 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.08 -0.01 0.02 24 6 0.06 -0.04 0.07 -0.01 0.00 -0.00 -0.11 0.04 -0.08 25 6 0.07 0.11 0.07 -0.01 0.14 0.13 0.00 0.03 -0.00 26 6 0.08 -0.05 0.04 -0.01 0.00 -0.00 -0.10 0.01 -0.11 27 6 0.04 -0.07 0.06 -0.01 -0.00 -0.00 -0.14 -0.01 -0.10 28 6 0.07 -0.05 0.01 -0.01 -0.00 -0.00 -0.12 -0.04 -0.15 29 6 0.02 -0.08 0.03 -0.01 -0.00 -0.01 -0.15 -0.05 -0.15 30 6 0.04 -0.05 0.01 -0.01 -0.00 -0.01 -0.14 -0.05 -0.16 31 6 -0.01 0.02 -0.05 -0.01 -0.00 0.01 -0.07 -0.03 0.01 32 1 0.05 -0.04 -0.08 -0.03 0.15 0.12 -0.04 -0.05 -0.06 33 1 -0.12 0.00 0.00 0.04 0.08 -0.20 -0.05 0.04 0.07 34 1 -0.14 -0.03 -0.07 0.12 0.04 -0.10 -0.07 0.01 0.01 35 1 0.24 0.15 -0.00 -0.11 -0.32 0.11 0.23 0.14 0.05 36 1 0.25 0.02 -0.14 -0.11 -0.21 0.28 0.19 0.10 -0.18 37 1 0.25 0.09 -0.07 -0.11 -0.13 0.35 0.11 0.06 -0.07 38 1 -0.08 0.03 -0.03 0.06 -0.07 -0.15 0.03 0.03 0.05 39 1 -0.01 -0.26 -0.10 -0.05 0.03 -0.08 0.10 -0.15 -0.05 40 1 -0.06 0.14 0.04 0.07 -0.04 0.00 0.08 0.05 0.04 41 1 -0.04 -0.20 -0.05 -0.07 0.04 -0.00 0.08 -0.16 -0.02 42 1 -0.14 -0.03 -0.07 -0.05 -0.20 -0.07 -0.05 0.05 -0.01 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.02 0.01 -0.02 44 1 0.15 0.17 0.13 -0.01 0.23 0.23 0.03 0.03 -0.00 45 1 0.11 -0.04 0.05 -0.01 0.00 -0.00 -0.08 0.02 -0.11 46 1 0.02 -0.08 0.08 -0.01 -0.00 -0.00 -0.16 -0.01 -0.07 47 1 0.09 -0.04 -0.01 -0.01 -0.00 -0.01 -0.10 -0.04 -0.18 48 1 -0.00 -0.09 0.03 -0.01 -0.00 -0.01 -0.16 -0.07 -0.15 13 14 15 A A A Frequencies -- 144.7045 162.3604 185.1471 Red. masses -- 7.9919 6.3195 6.9939 Frc consts -- 0.0986 0.0982 0.1413 IR Inten -- 6.9576 3.7175 1.8967 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.06 0.02 0.05 0.05 0.11 -0.02 0.03 -0.01 2 9 -0.10 0.05 0.01 -0.10 0.06 0.01 -0.08 -0.20 0.03 3 9 -0.04 -0.10 -0.07 -0.05 -0.08 -0.05 -0.03 0.15 -0.06 4 8 -0.07 -0.07 -0.08 -0.06 -0.05 -0.07 -0.11 0.04 -0.06 5 7 0.14 -0.03 0.02 0.03 -0.00 -0.04 0.26 0.15 0.06 6 7 -0.05 0.26 0.10 0.04 -0.13 0.05 -0.01 0.03 -0.00 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.10 0.15 0.00 8 7 0.02 -0.13 0.01 -0.00 -0.03 0.03 -0.08 -0.11 -0.02 9 7 -0.01 0.21 0.10 0.12 -0.16 0.11 -0.01 -0.04 0.00 10 6 -0.02 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.01 0.04 0.00 0.00 -0.01 0.08 0.02 12 6 0.11 -0.04 -0.04 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.06 0.04 0.02 -0.05 0.01 0.00 -0.03 -0.01 0.08 14 6 0.14 -0.00 0.02 0.21 0.07 -0.04 -0.05 0.07 0.03 15 6 -0.02 0.10 0.06 0.02 -0.00 0.09 -0.01 0.06 0.00 16 6 -0.08 0.03 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.08 0.12 0.03 -0.08 0.09 0.02 0.04 -0.15 0.04 18 6 -0.04 0.22 0.07 0.07 -0.17 0.01 0.00 -0.03 -0.01 19 6 -0.07 -0.00 -0.03 -0.07 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.08 0.13 0.02 -0.08 0.11 0.02 0.07 -0.20 -0.03 21 6 0.10 -0.10 0.02 0.02 -0.04 -0.01 0.15 -0.00 0.04 22 6 0.00 0.10 0.04 0.09 -0.13 0.03 -0.00 -0.06 -0.02 23 6 -0.07 0.01 -0.03 -0.07 0.01 -0.02 -0.00 -0.05 -0.03 24 6 -0.02 0.11 0.02 0.03 -0.11 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.09 -0.00 -0.01 0.03 0.02 -0.10 -0.01 -0.04 26 6 0.01 -0.00 -0.02 0.05 -0.00 -0.05 -0.01 -0.02 -0.00 27 6 -0.00 -0.00 -0.01 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 28 6 0.03 -0.16 -0.07 -0.01 0.13 -0.06 -0.02 0.02 0.01 29 6 0.02 -0.15 -0.07 -0.08 0.10 -0.03 -0.02 0.02 0.01 30 6 0.04 -0.19 -0.08 -0.07 0.16 -0.05 -0.02 0.03 0.01 31 6 0.02 -0.05 -0.02 -0.02 0.06 -0.03 -0.02 0.01 0.01 32 1 -0.00 -0.02 -0.02 -0.01 -0.06 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.09 -0.13 0.05 0.00 -0.13 0.23 -0.01 -0.16 34 1 0.18 -0.04 -0.01 0.09 0.02 -0.04 0.26 0.15 0.03 35 1 0.20 0.01 0.08 0.36 0.11 0.11 -0.09 0.07 -0.00 36 1 0.18 -0.03 -0.07 0.28 0.12 -0.23 -0.06 0.05 0.07 37 1 0.13 0.01 0.06 0.13 0.04 -0.03 -0.02 0.08 0.02 38 1 -0.01 -0.06 -0.06 -0.03 -0.05 -0.08 -0.10 0.04 -0.06 39 1 -0.09 0.17 0.05 -0.09 0.12 0.02 0.07 -0.20 0.05 40 1 -0.06 -0.05 -0.04 -0.06 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.07 0.18 0.02 -0.08 0.16 0.03 0.12 -0.26 -0.06 42 1 0.14 -0.11 0.03 0.03 -0.09 -0.03 0.25 -0.03 0.07 43 1 0.02 0.03 0.02 0.10 -0.14 0.01 0.01 -0.10 -0.03 44 1 -0.06 -0.10 -0.01 -0.03 0.06 0.05 -0.27 -0.06 -0.08 45 1 0.01 0.05 -0.00 0.10 -0.03 -0.05 -0.01 -0.02 -0.00 46 1 -0.01 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.03 -0.00 47 1 0.05 -0.20 -0.09 0.01 0.19 -0.09 -0.02 0.03 0.01 48 1 0.03 -0.20 -0.08 -0.14 0.13 -0.02 -0.02 0.03 0.01 16 17 18 A A A Frequencies -- 199.3205 212.8266 224.9425 Red. masses -- 6.1439 4.0355 1.5951 Frc consts -- 0.1438 0.1077 0.0476 IR Inten -- 2.8343 4.4262 0.0748 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.01 0.06 0.03 0.02 -0.02 0.03 -0.03 2 9 -0.11 -0.04 0.16 0.02 0.01 0.01 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.03 0.01 -0.00 0.04 0.01 -0.02 4 8 -0.03 -0.12 -0.03 0.01 -0.04 0.00 -0.02 -0.01 -0.02 5 7 -0.09 0.02 -0.17 -0.00 -0.01 -0.01 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.11 0.05 -0.03 0.00 0.06 -0.01 7 7 -0.07 0.14 -0.09 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 8 7 -0.02 0.07 0.07 0.00 -0.01 0.01 0.02 -0.00 0.01 9 7 -0.01 0.05 -0.00 -0.12 -0.02 -0.12 -0.02 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.02 -0.00 0.04 0.02 0.01 -0.01 12 6 0.04 0.08 -0.09 0.00 -0.00 -0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.15 0.01 -0.00 0.01 0.01 -0.02 0.03 14 6 -0.02 0.02 -0.11 0.17 0.02 0.04 0.05 -0.02 0.02 15 6 0.02 -0.13 -0.03 -0.06 0.05 0.05 0.00 0.07 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.01 0.01 -0.01 0.03 17 6 0.08 0.01 0.14 0.02 0.01 0.01 0.03 0.01 0.03 18 6 -0.01 0.04 0.00 -0.06 0.00 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.01 0.03 0.04 0.02 21 6 -0.05 -0.02 -0.08 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.02 0.04 -0.03 -0.11 -0.01 -0.05 -0.02 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.01 0.05 0.01 -0.07 -0.02 -0.12 -0.00 -0.02 -0.00 25 6 -0.03 0.18 0.06 0.00 -0.00 0.01 0.02 -0.00 0.01 26 6 -0.01 0.02 0.01 -0.15 -0.05 -0.02 -0.01 -0.02 0.00 27 6 -0.00 0.03 0.00 0.02 0.00 -0.11 -0.02 -0.02 -0.00 28 6 0.00 -0.03 -0.00 -0.10 -0.03 0.12 -0.02 0.00 0.01 29 6 0.02 -0.03 -0.01 0.08 0.02 0.03 -0.02 0.00 0.00 30 6 0.02 -0.05 -0.01 0.00 0.01 0.14 -0.03 0.02 0.01 31 6 0.01 -0.03 -0.00 -0.01 -0.01 0.12 -0.03 0.01 0.01 32 1 0.01 -0.12 -0.04 -0.05 -0.03 -0.01 0.04 -0.00 0.01 33 1 0.03 0.18 -0.17 0.01 0.00 -0.02 -0.00 0.01 -0.02 34 1 0.11 0.15 -0.03 0.02 0.00 0.00 0.02 -0.01 -0.01 35 1 0.11 0.01 -0.01 0.46 -0.05 0.24 -0.37 0.22 -0.21 36 1 0.00 0.21 -0.23 0.27 0.16 -0.26 -0.01 -0.46 0.35 37 1 -0.18 -0.07 -0.17 -0.06 -0.04 0.14 0.57 0.17 -0.06 38 1 -0.02 -0.13 -0.10 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.12 0.00 0.19 0.02 0.01 0.01 0.04 0.02 0.05 40 1 -0.06 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.03 -0.01 41 1 0.15 0.10 0.06 0.02 0.02 0.01 0.03 0.07 0.03 42 1 -0.05 -0.12 -0.12 0.00 -0.02 -0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.05 0.10 -0.07 -0.17 -0.01 -0.10 -0.03 44 1 -0.01 0.28 0.16 0.01 0.00 0.01 0.03 0.01 0.02 45 1 -0.02 0.03 0.01 -0.25 -0.08 -0.03 -0.01 -0.03 0.00 46 1 0.00 0.05 -0.00 0.07 0.02 -0.19 -0.02 -0.03 0.00 47 1 0.00 -0.06 -0.00 -0.15 -0.05 0.21 -0.02 0.02 0.01 48 1 0.03 -0.04 -0.01 0.19 0.05 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 237.6015 239.3190 276.1975 Red. masses -- 2.6128 6.5707 6.5521 Frc consts -- 0.0869 0.2217 0.2945 IR Inten -- 0.4854 0.7727 0.8537 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.04 0.08 0.02 -0.00 0.02 -0.08 -0.04 0.10 2 9 0.01 0.04 -0.05 0.06 -0.27 -0.07 0.07 0.00 -0.00 3 9 -0.05 0.01 0.03 0.05 -0.20 -0.05 0.04 0.04 -0.02 4 8 0.03 -0.01 0.03 0.00 -0.03 -0.01 -0.02 -0.10 -0.02 5 7 0.04 0.04 -0.00 -0.01 -0.00 -0.02 -0.04 -0.08 -0.05 6 7 -0.02 -0.10 0.02 -0.01 -0.00 0.01 -0.14 0.17 0.12 7 7 0.01 0.05 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 -0.03 8 7 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.05 -0.03 0.03 9 7 -0.03 0.02 -0.03 -0.01 -0.00 -0.01 0.15 -0.05 -0.10 10 6 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.02 11 6 -0.01 -0.04 0.02 -0.00 -0.01 0.00 -0.10 0.00 0.03 12 6 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.03 13 6 -0.01 0.00 -0.04 -0.01 0.06 0.02 -0.01 0.03 0.01 14 6 -0.03 0.07 -0.07 0.01 0.01 -0.01 -0.17 0.16 -0.09 15 6 -0.00 -0.09 0.05 -0.00 -0.00 0.01 -0.11 0.04 0.09 16 6 -0.01 -0.01 -0.05 -0.04 0.16 0.04 0.01 0.00 0.01 17 6 -0.03 -0.00 -0.04 0.00 -0.00 0.00 0.02 0.00 -0.00 18 6 -0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.07 0.07 0.05 19 6 -0.00 -0.04 -0.03 -0.10 0.45 0.11 0.02 -0.02 0.01 20 6 -0.04 -0.01 -0.02 0.01 -0.05 -0.01 0.03 -0.03 -0.01 21 6 0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.07 -0.02 22 6 0.05 0.08 0.01 0.01 0.00 -0.00 -0.08 0.02 0.05 23 6 -0.03 -0.02 -0.01 -0.03 0.15 0.04 0.04 -0.01 0.00 24 6 -0.03 0.03 -0.03 -0.01 -0.00 -0.01 0.00 -0.08 -0.04 25 6 -0.03 0.02 -0.00 -0.00 0.02 0.01 0.04 -0.02 0.03 26 6 -0.04 0.01 -0.01 -0.01 -0.00 -0.00 0.05 -0.12 -0.10 27 6 0.00 0.03 -0.03 -0.00 0.00 -0.01 0.09 -0.12 -0.06 28 6 -0.02 -0.02 0.03 -0.01 -0.00 0.01 0.04 0.04 -0.04 29 6 0.03 -0.00 0.00 0.00 0.00 0.00 0.09 0.03 -0.01 30 6 0.02 -0.03 0.03 -0.00 -0.00 0.01 0.09 0.18 0.00 31 6 0.01 -0.02 0.03 -0.00 -0.00 0.01 0.11 0.17 -0.01 32 1 -0.03 -0.07 -0.01 -0.00 -0.03 -0.01 -0.11 -0.03 -0.00 33 1 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.01 0.02 -0.09 34 1 0.02 0.05 0.01 -0.01 0.00 -0.01 0.07 -0.01 -0.00 35 1 -0.43 0.38 -0.24 -0.17 0.13 -0.10 -0.22 0.27 -0.07 36 1 -0.11 -0.24 0.23 -0.02 -0.16 0.12 -0.20 0.27 -0.05 37 1 0.42 0.19 -0.29 0.23 0.08 -0.08 -0.19 0.09 -0.28 38 1 0.02 -0.01 0.01 0.00 -0.03 -0.03 0.04 -0.10 -0.05 39 1 -0.05 0.01 -0.05 0.03 -0.12 -0.03 0.03 -0.01 0.01 40 1 0.02 -0.05 -0.02 -0.12 0.52 0.13 0.01 -0.03 -0.00 41 1 -0.06 0.01 -0.01 0.07 -0.30 -0.07 0.03 -0.05 -0.01 42 1 0.04 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 -0.10 -0.04 43 1 0.07 0.16 0.00 0.02 0.01 -0.01 -0.05 -0.06 0.02 44 1 -0.06 0.02 -0.00 -0.00 0.03 0.02 0.08 0.02 0.06 45 1 -0.07 0.01 -0.01 -0.02 -0.01 -0.00 0.09 -0.19 -0.12 46 1 0.02 0.05 -0.05 0.00 0.00 -0.02 0.14 -0.16 -0.13 47 1 -0.04 -0.04 0.05 -0.01 -0.01 0.02 0.02 0.03 0.01 48 1 0.07 -0.00 0.00 0.01 0.00 0.00 0.07 0.02 -0.01 22 23 24 A A A Frequencies -- 282.8479 285.2766 299.4249 Red. masses -- 6.9633 4.7527 8.7929 Frc consts -- 0.3282 0.2279 0.4645 IR Inten -- 0.6081 0.5389 5.5574 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.08 -0.07 -0.13 -0.08 -0.03 -0.03 0.06 -0.08 2 9 -0.04 0.00 -0.00 -0.02 0.00 -0.01 -0.21 -0.05 -0.00 3 9 -0.03 -0.02 0.01 -0.02 -0.02 0.02 -0.11 -0.05 0.15 4 8 0.00 0.07 -0.01 0.08 -0.02 0.08 0.43 -0.11 0.25 5 7 0.01 0.02 0.01 0.06 0.11 0.05 0.05 -0.02 -0.15 6 7 0.07 0.10 -0.01 -0.05 -0.06 -0.01 0.02 0.13 -0.02 7 7 0.00 0.02 0.01 0.01 0.11 0.02 -0.00 0.07 -0.12 8 7 -0.01 0.01 -0.01 -0.07 0.03 -0.02 0.02 -0.06 0.07 9 7 -0.08 -0.18 0.02 0.10 0.01 -0.06 -0.02 -0.02 0.02 10 6 0.03 0.01 -0.01 -0.00 -0.02 0.03 0.08 -0.02 0.08 11 6 0.07 -0.00 -0.03 -0.02 -0.07 0.00 0.01 -0.00 0.05 12 6 -0.00 0.00 0.01 -0.01 0.03 0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.04 0.02 -0.02 14 6 -0.02 -0.05 0.01 0.23 -0.15 0.07 -0.04 0.11 -0.03 15 6 0.09 -0.02 -0.05 -0.05 -0.06 -0.00 0.02 0.09 -0.04 16 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 -0.05 17 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.03 0.16 0.03 -0.06 0.02 0.01 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.02 -0.02 21 6 0.00 0.02 0.00 0.02 0.09 0.02 0.07 -0.11 -0.06 22 6 0.02 0.32 0.06 -0.13 0.08 0.03 0.00 -0.09 -0.04 23 6 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.06 -0.02 -0.02 24 6 0.04 -0.10 -0.00 -0.01 -0.02 -0.02 0.02 -0.01 0.02 25 6 -0.01 0.01 -0.01 -0.07 0.05 -0.02 -0.03 0.06 0.04 26 6 0.04 -0.22 -0.01 0.02 -0.03 -0.06 0.02 -0.01 0.02 27 6 -0.02 -0.21 -0.03 0.05 -0.02 -0.03 -0.01 -0.02 0.02 28 6 -0.03 0.00 0.04 0.03 0.02 -0.03 0.00 -0.00 0.00 29 6 -0.08 -0.03 0.01 0.06 0.01 -0.01 -0.03 -0.01 0.00 30 6 -0.14 0.18 0.09 0.08 0.07 -0.02 -0.03 0.00 0.00 31 6 -0.15 0.15 0.09 0.10 0.07 -0.03 -0.04 0.00 -0.00 32 1 0.09 0.03 0.01 -0.04 -0.10 -0.03 0.06 -0.05 0.07 33 1 -0.01 -0.00 0.04 -0.01 -0.03 0.07 0.00 -0.02 0.11 34 1 -0.03 -0.01 -0.01 -0.06 0.07 0.04 -0.11 0.11 -0.00 35 1 0.02 -0.16 -0.02 0.20 -0.08 0.08 -0.02 0.17 0.02 36 1 -0.03 0.02 0.01 0.30 -0.44 0.01 -0.05 0.22 -0.05 37 1 -0.11 -0.08 0.05 0.44 -0.02 0.21 -0.10 0.05 -0.14 38 1 -0.03 0.06 0.02 0.05 -0.03 0.04 0.34 -0.15 0.00 39 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.00 -0.04 40 1 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.03 41 1 -0.02 0.03 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.04 42 1 0.00 0.03 0.01 0.04 0.10 0.04 0.13 -0.23 -0.08 43 1 0.00 0.44 0.09 -0.17 0.15 0.07 0.00 -0.20 -0.05 44 1 -0.02 -0.00 -0.02 -0.13 0.02 -0.05 -0.08 0.14 0.12 45 1 0.05 -0.37 -0.06 0.04 -0.06 -0.07 0.02 0.00 0.02 46 1 -0.03 -0.33 -0.01 0.08 -0.03 -0.08 -0.03 -0.03 0.04 47 1 -0.00 0.03 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.02 48 1 -0.07 -0.04 0.01 0.05 0.01 -0.02 -0.04 -0.00 0.00 25 26 27 A A A Frequencies -- 318.9235 338.5799 354.3981 Red. masses -- 7.8598 6.7757 4.3481 Frc consts -- 0.4710 0.4576 0.3218 IR Inten -- 2.6783 11.8769 4.2308 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.09 -0.00 0.01 -0.00 -0.01 -0.03 -0.04 2 9 -0.25 -0.08 0.08 0.22 0.08 -0.04 0.07 -0.02 -0.04 3 9 0.01 -0.02 0.15 -0.01 0.02 -0.20 -0.09 0.08 -0.09 4 8 -0.01 0.40 -0.05 -0.05 0.22 0.21 0.07 0.02 0.03 5 7 -0.03 -0.11 -0.12 0.10 -0.03 -0.18 -0.11 -0.09 -0.02 6 7 -0.04 -0.07 0.05 -0.00 0.01 -0.00 0.02 -0.07 -0.03 7 7 -0.02 -0.06 -0.09 0.01 0.08 -0.16 -0.04 -0.11 -0.00 8 7 0.08 -0.05 0.03 0.04 -0.10 0.07 0.06 0.01 0.00 9 7 0.04 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.11 -0.11 -0.06 -0.03 0.08 0.04 0.07 0.04 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.01 -0.01 0.05 0.04 12 6 0.01 -0.04 -0.04 -0.09 -0.06 0.04 0.17 0.08 -0.01 13 6 0.06 0.05 0.01 -0.05 -0.07 0.00 -0.04 0.18 0.06 14 6 0.01 -0.08 0.05 -0.00 -0.04 0.02 0.08 0.03 0.08 15 6 -0.04 -0.05 0.05 -0.00 0.00 -0.00 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.03 -0.03 0.02 -0.04 0.07 0.01 17 6 0.03 0.03 0.01 -0.04 -0.03 0.02 -0.07 0.09 0.05 18 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.05 -0.08 -0.02 0.09 -0.05 -0.06 0.02 20 6 0.04 -0.01 -0.04 -0.05 0.01 0.09 -0.02 -0.17 0.02 21 6 0.03 -0.12 -0.06 0.13 -0.15 -0.09 -0.07 -0.04 -0.02 22 6 -0.02 0.03 0.04 0.00 -0.01 -0.00 -0.02 0.07 0.01 23 6 0.04 0.00 -0.02 -0.06 -0.00 0.06 -0.07 -0.10 0.00 24 6 -0.04 0.01 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.02 0.01 -0.04 0.05 0.01 0.07 -0.02 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.02 -0.06 -0.00 -0.00 0.01 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.06 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.10 0.20 -0.10 0.03 -0.05 0.02 -0.01 0.07 0.04 33 1 -0.01 -0.00 0.09 -0.08 -0.21 0.19 0.17 0.30 -0.31 34 1 -0.09 -0.09 -0.11 -0.31 0.13 0.01 0.47 0.07 0.13 35 1 -0.02 -0.20 -0.04 0.06 -0.10 0.04 0.08 0.06 0.09 36 1 -0.00 -0.18 0.11 0.01 0.00 -0.02 0.11 -0.07 0.04 37 1 0.05 -0.02 0.19 -0.07 -0.06 0.06 0.15 0.08 0.13 38 1 -0.12 0.41 0.14 -0.24 0.19 0.22 0.09 0.02 0.01 39 1 0.03 0.05 0.03 -0.06 -0.02 0.01 -0.10 0.12 0.03 40 1 0.05 0.04 -0.05 -0.07 -0.00 0.11 -0.01 -0.08 0.05 41 1 0.07 -0.02 -0.05 -0.09 0.03 0.10 0.01 -0.27 -0.01 42 1 0.04 -0.17 -0.08 0.21 -0.28 -0.10 -0.12 -0.03 -0.04 43 1 -0.02 0.08 0.04 0.00 -0.02 -0.01 -0.05 0.13 0.04 44 1 0.06 0.04 0.06 -0.12 0.13 0.10 0.17 0.00 0.05 45 1 -0.07 -0.00 -0.05 0.01 0.00 0.01 0.00 -0.00 -0.00 46 1 0.05 0.04 -0.11 -0.00 -0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.00 -0.00 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 384.7298 397.3729 407.7552 Red. masses -- 6.2496 5.1220 2.8422 Frc consts -- 0.5450 0.4765 0.2784 IR Inten -- 0.8844 6.5500 1.3805 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.05 -0.00 0.02 0.00 2 9 -0.01 -0.00 0.05 -0.00 0.02 0.00 0.01 0.01 -0.05 3 9 -0.06 0.01 -0.20 -0.01 -0.08 -0.06 -0.02 -0.05 0.07 4 8 0.24 0.08 -0.04 0.04 0.02 -0.03 -0.08 0.06 0.10 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 -0.03 -0.02 -0.00 6 7 -0.01 0.10 0.08 0.05 -0.10 -0.02 -0.01 0.04 0.01 7 7 -0.01 -0.00 0.08 0.01 -0.05 0.02 -0.02 -0.01 0.00 8 7 -0.03 0.06 -0.04 0.02 -0.02 -0.00 0.01 0.02 -0.01 9 7 -0.00 -0.01 -0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.00 10 6 0.13 0.01 -0.11 0.04 0.03 -0.01 -0.02 -0.04 0.08 11 6 0.07 -0.05 -0.15 0.03 0.16 0.12 0.01 -0.06 0.00 12 6 0.07 0.01 -0.04 0.05 0.04 -0.04 0.14 0.06 0.01 13 6 0.06 -0.08 -0.01 0.06 -0.20 -0.05 0.01 -0.06 0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.22 0.15 -0.01 -0.05 -0.03 15 6 0.01 -0.02 0.00 0.03 0.04 0.02 0.00 -0.03 -0.01 16 6 0.02 -0.04 0.02 0.03 -0.09 -0.03 -0.01 -0.03 -0.03 17 6 -0.05 -0.09 0.04 0.03 -0.20 -0.04 0.04 -0.06 -0.02 18 6 0.00 0.03 0.04 0.01 -0.04 0.01 -0.01 0.02 0.00 19 6 -0.05 -0.02 0.09 -0.01 0.02 0.02 -0.01 0.01 -0.05 20 6 -0.09 0.02 0.14 -0.06 0.17 0.07 0.01 0.07 -0.03 21 6 -0.05 0.10 0.04 -0.01 -0.02 0.01 -0.03 0.01 -0.01 22 6 0.04 -0.11 0.01 -0.06 0.08 0.05 0.01 -0.03 -0.01 23 6 -0.11 -0.00 0.09 -0.06 0.12 0.04 -0.01 0.05 -0.04 24 6 -0.03 0.02 -0.04 -0.02 -0.01 -0.04 0.00 0.01 0.01 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.00 0.02 0.01 -0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.01 -0.04 -0.02 0.10 0.03 27 6 0.00 -0.01 -0.06 -0.01 0.04 -0.04 0.02 -0.12 -0.03 28 6 -0.02 -0.02 -0.00 -0.03 0.02 0.01 0.02 -0.12 -0.04 29 6 0.02 0.01 -0.02 0.02 -0.00 -0.02 -0.02 0.10 0.03 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 31 6 0.02 0.02 0.04 0.03 -0.02 0.02 -0.00 0.02 0.00 32 1 0.01 -0.01 -0.18 0.03 0.22 0.16 0.03 -0.10 0.00 33 1 0.07 0.11 -0.11 0.06 0.08 -0.16 0.17 0.19 -0.37 34 1 0.17 -0.08 -0.04 0.18 0.00 0.01 0.46 0.16 0.20 35 1 -0.12 -0.29 -0.25 -0.01 0.27 0.18 0.01 -0.05 -0.02 36 1 -0.13 -0.10 0.00 -0.01 0.27 0.13 -0.01 -0.01 -0.03 37 1 -0.13 -0.16 -0.09 -0.02 0.20 0.08 -0.03 -0.07 -0.05 38 1 0.20 0.08 -0.00 -0.00 0.01 -0.05 -0.17 0.04 0.12 39 1 -0.10 -0.11 -0.02 0.03 -0.29 -0.08 0.06 -0.10 -0.01 40 1 0.03 -0.01 0.17 0.02 0.01 0.04 -0.03 0.00 -0.08 41 1 -0.12 0.06 0.16 -0.08 0.28 0.10 0.04 0.11 -0.04 42 1 -0.08 0.17 0.05 -0.02 -0.01 0.01 -0.05 0.03 -0.01 43 1 0.06 -0.22 -0.01 -0.12 0.17 0.10 0.02 -0.10 -0.03 44 1 0.02 -0.05 -0.07 0.05 -0.04 -0.00 0.05 0.02 0.00 45 1 -0.07 0.00 -0.04 -0.06 -0.03 -0.04 -0.04 0.24 0.08 46 1 0.02 -0.01 -0.09 0.00 0.08 -0.05 0.05 -0.24 -0.07 47 1 -0.04 -0.05 0.02 -0.05 0.04 0.04 0.05 -0.24 -0.08 48 1 0.05 0.01 -0.02 0.05 -0.01 -0.02 -0.05 0.23 0.07 31 32 33 A A A Frequencies -- 409.2036 444.1552 468.6395 Red. masses -- 2.9493 6.0081 5.3539 Frc consts -- 0.2910 0.6983 0.6928 IR Inten -- 0.5320 0.5658 1.3060 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 -0.09 0.00 -0.03 -0.00 0.03 -0.00 2 9 -0.01 -0.01 0.03 0.03 0.02 -0.04 -0.01 -0.00 -0.00 3 9 0.01 0.03 -0.05 -0.04 0.01 0.04 0.00 -0.00 -0.01 4 8 0.05 -0.04 -0.07 -0.08 -0.06 0.01 -0.00 0.01 -0.02 5 7 0.02 0.01 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 0.01 -0.04 -0.01 0.22 -0.00 0.13 0.00 -0.12 -0.05 7 7 0.01 0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 -0.00 -0.02 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.00 -0.00 -0.06 -0.02 -0.04 0.03 -0.12 -0.03 10 6 0.01 0.03 -0.05 0.01 -0.03 0.06 0.01 0.02 -0.01 11 6 -0.01 0.06 0.01 0.14 0.00 -0.01 -0.02 0.02 0.04 12 6 -0.09 -0.04 -0.01 -0.02 -0.00 0.05 -0.01 0.00 -0.00 13 6 -0.00 0.03 -0.00 -0.00 0.02 0.03 0.01 0.01 -0.00 14 6 0.01 0.05 0.04 -0.02 -0.01 -0.01 0.02 0.05 0.04 15 6 0.00 0.01 0.00 0.15 0.01 -0.02 0.00 -0.07 -0.01 16 6 0.01 0.01 0.02 -0.02 0.01 -0.02 0.01 0.01 -0.00 17 6 -0.02 0.03 0.01 -0.00 0.10 0.04 0.00 -0.02 -0.01 18 6 0.00 -0.01 0.00 0.13 -0.01 0.18 -0.03 0.06 -0.01 19 6 0.01 -0.01 0.04 -0.02 0.03 -0.04 0.01 -0.01 0.01 20 6 -0.01 -0.04 0.03 0.03 -0.05 -0.04 -0.01 0.01 0.01 21 6 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 -0.01 0.05 0.01 0.02 -0.09 0.19 0.02 -0.13 -0.06 23 6 0.00 -0.03 0.03 0.00 -0.05 -0.05 -0.01 0.01 0.01 24 6 0.00 -0.01 -0.01 -0.05 0.08 -0.14 -0.06 0.30 0.11 25 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 -0.04 0.16 0.05 -0.12 0.01 -0.13 0.01 0.02 0.02 27 6 0.03 -0.16 -0.06 -0.02 0.05 -0.20 -0.00 0.03 0.03 28 6 0.03 -0.16 -0.05 -0.08 -0.04 -0.01 0.04 -0.19 -0.06 29 6 -0.03 0.16 0.05 0.06 0.01 -0.10 0.03 -0.20 -0.05 30 6 0.00 -0.00 0.00 -0.01 0.01 0.03 -0.02 0.10 0.03 31 6 0.00 0.00 0.00 0.03 0.00 0.16 -0.06 0.31 0.07 32 1 -0.02 0.08 0.02 0.22 -0.03 0.04 -0.04 0.04 0.04 33 1 -0.12 -0.13 0.25 -0.03 -0.02 0.14 -0.02 -0.01 0.05 34 1 -0.31 -0.11 -0.14 -0.11 0.02 0.02 -0.05 -0.02 -0.03 35 1 -0.00 0.06 0.04 -0.06 -0.10 -0.09 0.03 0.09 0.08 36 1 0.01 0.03 0.04 -0.09 0.10 0.10 0.04 0.01 0.01 37 1 0.03 0.07 0.04 -0.11 -0.06 -0.04 0.05 0.06 0.03 38 1 0.12 -0.03 -0.08 -0.08 -0.07 -0.02 0.01 0.01 -0.02 39 1 -0.04 0.05 0.00 -0.02 0.18 0.07 -0.00 -0.04 -0.02 40 1 0.03 -0.00 0.06 -0.05 0.09 -0.04 0.02 -0.03 0.01 41 1 -0.03 -0.06 0.03 0.08 -0.06 -0.06 -0.01 0.00 0.01 42 1 0.03 -0.02 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 -0.02 0.05 0.02 -0.12 -0.15 0.30 0.04 -0.13 -0.07 44 1 -0.03 -0.01 0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 -0.08 0.36 0.11 -0.24 -0.04 -0.15 0.06 -0.17 -0.04 46 1 0.06 -0.32 -0.11 0.03 0.05 -0.27 0.03 -0.16 -0.02 47 1 0.06 -0.33 -0.10 -0.12 -0.10 0.04 0.10 -0.45 -0.14 48 1 -0.07 0.37 0.11 0.19 -0.00 -0.10 0.07 -0.48 -0.13 34 35 36 A A A Frequencies -- 480.9518 516.7598 526.6810 Red. masses -- 3.1525 6.4997 5.7849 Frc consts -- 0.4296 1.0226 0.9455 IR Inten -- 8.2696 5.1662 30.6793 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.02 -0.22 -0.01 -0.19 0.05 -0.04 0.18 3 9 0.00 -0.02 -0.00 0.23 0.06 -0.03 0.15 0.03 0.01 4 8 -0.00 -0.03 -0.01 -0.05 -0.00 0.06 0.12 0.03 0.13 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.02 6 7 0.02 0.00 0.02 0.03 -0.00 0.03 0.05 -0.06 0.04 7 7 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 9 7 -0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.05 -0.03 0.01 10 6 -0.01 0.03 0.01 -0.07 -0.03 0.02 -0.19 -0.03 -0.09 11 6 -0.01 0.00 -0.04 -0.03 -0.03 0.02 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 0.02 0.00 -0.02 -0.02 -0.04 -0.16 13 6 -0.04 0.19 0.05 -0.00 0.04 -0.14 -0.19 -0.01 -0.07 14 6 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.10 -0.00 16 6 -0.05 0.21 0.05 -0.02 0.05 -0.16 -0.04 -0.02 0.15 17 6 0.04 -0.19 -0.04 0.02 0.04 -0.15 -0.13 0.00 -0.12 18 6 0.02 -0.00 0.02 0.03 -0.00 0.03 0.06 -0.04 0.04 19 6 0.03 -0.15 -0.04 -0.02 -0.06 0.21 -0.00 -0.01 0.02 20 6 -0.02 0.09 0.02 -0.00 -0.05 0.20 -0.09 0.02 -0.18 21 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.03 0.01 -0.01 0.03 0.03 0.02 0.07 23 6 -0.03 0.12 0.03 0.09 -0.04 0.26 0.11 0.03 -0.03 24 6 0.00 0.00 -0.02 0.01 0.01 -0.02 0.03 0.03 -0.03 25 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.04 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 -0.01 29 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.00 -0.05 30 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 31 6 0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.03 0.01 0.07 32 1 -0.00 -0.01 -0.04 -0.01 -0.06 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.01 0.16 0.05 0.01 -0.22 0.05 -0.07 -0.57 34 1 -0.12 -0.01 -0.01 0.18 0.06 0.09 0.31 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 0.01 0.00 -0.04 0.02 -0.06 -0.07 37 1 0.02 -0.01 0.03 0.01 -0.01 -0.03 0.01 0.02 0.05 38 1 -0.12 -0.06 -0.14 -0.17 -0.03 0.00 0.07 0.02 0.07 39 1 0.13 -0.57 -0.13 -0.10 0.04 -0.26 -0.03 -0.01 -0.04 40 1 0.12 -0.56 -0.14 0.17 -0.07 0.36 -0.17 -0.04 -0.14 41 1 0.00 0.01 -0.00 -0.31 -0.15 0.30 -0.22 -0.02 -0.14 42 1 -0.01 -0.04 -0.02 -0.00 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.01 0.04 -0.02 -0.02 0.06 -0.03 0.07 0.12 44 1 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.03 -0.02 45 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.02 46 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.04 47 1 -0.01 0.01 0.00 0.01 0.01 -0.01 0.04 -0.03 -0.04 48 1 0.02 0.01 -0.01 0.02 0.01 -0.02 0.07 -0.01 -0.05 37 38 39 A A A Frequencies -- 537.2283 568.9000 569.5397 Red. masses -- 8.9211 4.8814 6.2431 Frc consts -- 1.5170 0.9308 1.1932 IR Inten -- 13.3481 11.2835 4.5904 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.14 0.01 -0.04 0.04 -0.00 0.02 -0.00 2 9 0.00 -0.01 0.02 0.00 0.02 -0.04 -0.00 -0.01 0.02 3 9 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.00 -0.01 4 8 0.01 0.01 0.02 0.01 -0.02 0.01 -0.01 0.02 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 0.04 -0.01 0.04 -0.01 0.02 -0.03 -0.03 -0.00 -0.02 7 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.28 0.10 -0.15 -0.00 -0.09 -0.08 -0.09 0.08 -0.09 10 6 -0.02 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 -0.00 11 6 0.01 0.00 -0.01 0.01 0.04 -0.06 -0.03 -0.03 0.04 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.00 -0.01 13 6 -0.03 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 0.01 0.02 0.03 15 6 0.01 0.02 -0.01 -0.03 0.12 0.00 -0.00 -0.09 -0.01 16 6 -0.01 0.01 0.02 -0.03 -0.03 -0.02 0.02 0.01 0.00 17 6 -0.02 0.00 -0.02 0.04 0.00 0.03 -0.01 -0.01 -0.01 18 6 -0.08 -0.05 0.11 0.01 -0.09 -0.05 -0.02 0.06 -0.00 19 6 -0.00 -0.01 0.01 -0.04 -0.00 0.00 0.02 0.00 -0.01 20 6 -0.02 0.00 -0.02 0.04 0.00 0.03 -0.01 -0.00 -0.01 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.06 -0.02 0.13 -0.03 0.08 -0.01 -0.00 -0.04 -0.04 23 6 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 24 6 -0.24 -0.08 0.10 0.05 -0.15 0.01 0.05 0.06 0.12 25 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.26 -0.05 -0.00 0.00 0.07 0.06 0.07 -0.06 0.07 27 6 -0.17 -0.08 0.14 0.00 0.08 0.07 0.07 -0.06 0.06 28 6 -0.25 -0.04 -0.04 -0.04 -0.03 -0.09 -0.09 0.06 -0.16 29 6 -0.12 -0.07 0.15 -0.02 -0.03 -0.10 -0.07 0.08 -0.18 30 6 0.08 0.03 -0.05 0.01 -0.21 -0.12 -0.09 0.15 -0.09 31 6 0.29 0.07 -0.05 0.04 0.26 0.27 0.23 -0.26 0.37 32 1 0.02 -0.01 0.00 0.03 0.01 -0.06 -0.05 -0.01 0.04 33 1 0.01 -0.01 -0.08 -0.00 0.01 0.03 -0.00 -0.00 0.01 34 1 0.04 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.02 35 1 -0.01 -0.01 -0.02 -0.01 -0.12 -0.09 0.02 0.10 0.08 36 1 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.03 0.00 -0.03 37 1 -0.01 -0.01 -0.01 -0.04 -0.02 0.04 0.04 0.02 -0.02 38 1 -0.01 0.00 0.00 -0.05 -0.04 -0.07 0.11 0.05 0.09 39 1 -0.01 -0.01 -0.02 0.04 0.01 0.04 -0.02 -0.00 -0.01 40 1 -0.02 -0.02 -0.02 -0.05 0.02 0.01 0.04 -0.00 0.00 41 1 -0.04 -0.01 -0.01 0.07 0.01 0.02 -0.02 -0.00 -0.00 42 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 43 1 0.03 -0.01 0.15 -0.00 0.14 -0.03 0.03 -0.08 -0.07 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.17 -0.03 0.00 0.02 0.42 0.18 0.27 -0.22 0.02 46 1 -0.12 -0.05 0.08 -0.10 0.38 0.23 0.01 -0.30 0.14 47 1 -0.36 -0.11 0.13 -0.06 0.28 -0.05 0.03 -0.04 -0.35 48 1 -0.33 -0.10 0.13 -0.15 0.24 -0.02 -0.18 -0.11 -0.25 40 41 42 A A A Frequencies -- 582.9295 584.8622 611.2340 Red. masses -- 4.8782 1.5024 5.4450 Frc consts -- 0.9766 0.3028 1.1986 IR Inten -- 3.2915 111.1440 6.1695 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.08 0.00 0.02 -0.04 -0.05 -0.02 0.07 2 9 0.03 0.05 -0.13 0.01 0.01 -0.03 0.02 -0.06 -0.03 3 9 0.04 -0.02 0.08 -0.00 -0.01 0.02 0.00 0.05 0.03 4 8 0.07 -0.03 0.01 -0.01 0.03 -0.04 0.03 0.05 0.02 5 7 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 6 7 0.03 -0.06 -0.06 -0.01 0.01 0.04 0.03 0.04 -0.10 7 7 0.01 -0.01 0.01 0.01 0.01 0.01 0.03 0.04 0.04 8 7 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.03 9 7 0.01 0.05 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 10 6 -0.04 0.03 -0.02 -0.00 -0.01 -0.02 0.02 -0.10 -0.04 11 6 0.02 0.12 -0.13 -0.03 -0.04 0.04 0.14 -0.03 0.07 12 6 -0.02 0.01 -0.03 -0.01 -0.02 -0.06 -0.02 -0.10 -0.11 13 6 -0.08 -0.04 0.07 -0.02 -0.00 0.02 -0.00 -0.08 -0.01 14 6 -0.01 -0.03 -0.05 -0.00 0.01 0.02 0.01 0.06 0.06 15 6 -0.03 0.21 -0.03 -0.01 -0.06 0.01 0.11 -0.03 -0.03 16 6 -0.17 -0.08 -0.03 -0.05 0.02 0.00 -0.11 0.31 0.08 17 6 0.11 -0.00 0.09 0.04 -0.02 0.02 0.01 -0.02 0.01 18 6 0.01 -0.06 -0.03 0.00 0.01 0.02 -0.02 0.04 -0.05 19 6 -0.18 -0.04 0.03 -0.05 -0.03 0.01 -0.04 0.00 0.01 20 6 0.12 0.02 0.05 0.04 0.00 0.02 -0.00 0.08 0.02 21 6 0.01 -0.00 0.01 0.01 0.01 0.01 0.02 0.05 0.02 22 6 -0.02 0.02 -0.02 0.01 -0.01 0.02 -0.04 -0.00 -0.07 23 6 0.03 0.02 -0.01 0.00 0.01 0.00 0.08 -0.30 -0.08 24 6 -0.03 0.10 0.04 0.01 -0.02 -0.02 -0.01 -0.02 0.01 25 6 0.00 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 26 6 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.02 0.03 27 6 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 28 6 -0.02 -0.01 -0.00 0.01 0.01 0.00 -0.05 -0.00 0.00 29 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 30 6 -0.02 0.12 0.03 0.01 -0.03 -0.00 0.00 -0.01 -0.01 31 6 0.04 -0.11 -0.04 -0.02 0.02 0.01 0.02 0.02 -0.02 32 1 0.06 0.07 -0.13 -0.05 -0.02 0.04 0.17 -0.00 0.11 33 1 -0.02 0.00 -0.04 -0.01 -0.02 -0.05 -0.01 -0.09 -0.23 34 1 -0.00 -0.00 -0.03 -0.00 -0.05 -0.06 0.09 -0.10 -0.07 35 1 -0.01 -0.25 -0.17 0.02 0.09 0.07 -0.05 0.10 0.03 36 1 -0.04 -0.08 0.04 0.02 0.01 -0.03 -0.06 0.23 0.14 37 1 -0.06 0.01 0.14 0.03 0.00 -0.04 -0.07 -0.03 -0.11 38 1 0.24 0.00 0.01 0.75 0.22 0.51 -0.28 -0.01 -0.03 39 1 0.18 0.01 0.16 0.09 0.00 0.07 0.01 0.05 0.03 40 1 -0.29 -0.01 -0.05 -0.06 -0.07 -0.03 -0.07 0.00 -0.02 41 1 0.19 0.02 0.03 0.06 0.01 0.01 -0.09 0.48 0.11 42 1 0.02 -0.00 0.02 0.04 0.03 0.03 0.05 0.12 0.07 43 1 -0.01 0.23 -0.01 -0.00 -0.07 0.03 0.03 -0.03 -0.14 44 1 -0.00 -0.02 -0.00 -0.03 -0.01 -0.02 -0.02 -0.02 -0.04 45 1 0.03 -0.24 -0.06 -0.01 0.06 0.01 -0.03 0.01 0.04 46 1 0.04 -0.23 -0.06 -0.01 0.06 0.00 -0.01 0.01 0.04 47 1 0.02 -0.24 -0.06 0.00 0.06 0.02 -0.06 0.03 0.02 48 1 0.01 -0.22 -0.06 0.01 0.06 0.02 -0.05 0.03 0.01 43 44 45 A A A Frequencies -- 614.1716 623.6069 637.8686 Red. masses -- 2.5683 5.1725 3.4832 Frc consts -- 0.5708 1.1851 0.8350 IR Inten -- 47.5951 17.8098 16.1210 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.04 0.08 0.04 -0.01 -0.09 -0.01 -0.01 -0.01 2 9 -0.02 -0.02 0.05 -0.02 -0.04 0.01 -0.01 0.02 -0.00 3 9 0.01 0.00 -0.04 -0.11 0.01 -0.03 -0.05 -0.03 -0.02 4 8 -0.08 -0.05 0.02 -0.06 -0.01 0.02 0.00 0.05 0.03 5 7 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.06 -0.05 -0.03 6 7 0.05 0.02 -0.09 -0.05 -0.06 0.09 0.00 0.00 -0.01 7 7 -0.00 0.01 -0.01 0.01 0.02 0.00 0.06 0.06 0.07 8 7 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.05 0.00 -0.04 9 7 0.03 0.01 -0.01 -0.03 -0.00 0.01 0.00 0.00 0.00 10 6 -0.00 -0.01 0.05 -0.01 -0.04 0.01 0.00 -0.11 -0.04 11 6 0.10 0.00 -0.01 -0.09 -0.04 -0.02 0.05 -0.08 0.07 12 6 0.02 0.03 0.05 0.00 -0.01 0.01 -0.03 -0.12 -0.13 13 6 0.01 0.03 -0.04 0.11 -0.02 -0.01 0.05 0.00 0.01 14 6 0.01 -0.02 -0.02 -0.03 -0.05 -0.07 -0.01 0.01 0.02 15 6 0.06 0.11 -0.04 -0.15 0.25 0.13 0.01 0.09 0.05 16 6 0.08 0.02 -0.00 0.10 0.14 -0.01 0.03 0.03 -0.01 17 6 -0.06 -0.01 -0.07 0.06 -0.06 0.02 0.02 0.11 0.07 18 6 0.01 -0.03 -0.05 0.03 -0.17 -0.00 0.01 -0.05 -0.03 19 6 0.08 0.00 -0.01 0.11 0.08 -0.03 0.05 -0.07 -0.04 20 6 -0.07 -0.02 -0.04 0.01 0.06 0.08 0.07 -0.11 0.02 21 6 0.01 -0.01 -0.00 0.01 0.01 0.01 0.05 0.07 0.04 22 6 -0.04 0.02 -0.04 0.02 0.04 0.07 -0.01 0.02 -0.01 23 6 -0.01 0.04 0.03 -0.02 -0.21 -0.04 -0.08 0.21 0.05 24 6 -0.02 0.01 0.01 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 26 6 -0.04 -0.00 0.02 0.03 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.01 -0.00 0.02 -0.00 0.03 -0.01 0.01 0.01 0.01 28 6 -0.04 -0.02 0.00 0.06 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.01 30 6 -0.00 0.02 0.00 -0.01 0.06 0.03 -0.01 0.02 0.00 31 6 0.02 0.00 -0.03 -0.01 -0.04 0.02 0.00 -0.00 -0.01 32 1 0.17 -0.06 0.03 -0.12 -0.07 -0.06 0.05 -0.06 0.09 33 1 0.01 0.05 0.04 0.01 0.01 -0.05 -0.02 -0.09 -0.26 34 1 0.03 0.07 0.07 0.05 0.02 0.05 0.08 -0.12 -0.08 35 1 -0.02 -0.09 -0.08 -0.01 -0.04 -0.05 -0.04 0.11 0.04 36 1 -0.04 0.07 0.07 -0.02 -0.06 -0.09 -0.04 0.16 0.05 37 1 -0.07 -0.05 -0.03 -0.03 -0.05 -0.06 -0.05 -0.06 -0.16 38 1 0.67 0.14 0.48 0.13 0.04 0.18 -0.35 -0.02 -0.04 39 1 -0.07 0.01 -0.08 -0.01 0.03 -0.00 0.02 0.00 0.02 40 1 0.14 -0.05 0.03 0.22 0.18 0.12 0.16 -0.31 -0.05 41 1 -0.13 -0.08 -0.02 0.01 0.37 0.13 0.20 -0.43 -0.08 42 1 0.03 -0.02 0.00 0.04 0.03 0.02 0.14 0.19 0.13 43 1 0.00 0.13 -0.07 -0.10 0.35 0.20 -0.04 0.14 0.02 44 1 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 -0.05 45 1 -0.03 -0.04 0.01 0.05 -0.10 -0.06 0.00 -0.04 0.00 46 1 -0.00 -0.03 0.01 0.02 -0.09 -0.05 0.01 -0.03 0.00 47 1 -0.04 -0.07 0.00 0.10 -0.19 -0.08 0.00 -0.07 -0.02 48 1 -0.03 -0.06 -0.01 0.07 -0.17 -0.06 0.01 -0.06 -0.02 46 47 48 A A A Frequencies -- 659.1545 661.3945 685.3341 Red. masses -- 7.1739 4.1587 3.9790 Frc consts -- 1.8365 1.0718 1.1011 IR Inten -- 0.4192 13.9090 16.5908 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.01 0.04 2 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 3 9 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.09 -0.01 -0.02 4 8 0.01 0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.03 0.08 5 7 0.06 0.04 0.05 0.20 0.11 0.16 0.02 0.02 0.02 6 7 0.01 -0.01 0.06 -0.01 0.02 -0.01 0.06 -0.12 -0.05 7 7 -0.05 -0.02 -0.03 -0.15 -0.06 -0.08 0.06 0.03 0.05 8 7 0.02 0.04 0.02 0.08 0.13 0.06 0.12 0.07 0.08 9 7 0.01 -0.01 0.05 -0.00 0.00 -0.01 0.01 -0.00 -0.00 10 6 0.00 -0.01 -0.01 0.02 -0.07 -0.04 -0.11 0.00 -0.01 11 6 -0.00 -0.02 0.01 0.04 -0.07 0.06 -0.07 0.07 -0.06 12 6 0.02 -0.02 0.01 0.07 -0.12 -0.01 -0.07 -0.02 -0.10 13 6 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.05 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.01 0.01 -0.01 15 6 -0.02 0.02 0.05 0.01 0.05 0.04 -0.01 0.06 -0.08 16 6 -0.01 -0.00 0.00 -0.03 0.04 0.02 0.07 0.03 -0.02 17 6 0.00 0.00 0.00 -0.00 0.03 0.01 0.08 0.01 0.02 18 6 0.01 -0.03 0.01 0.01 -0.07 -0.03 -0.03 0.20 0.07 19 6 -0.01 -0.00 0.00 -0.02 -0.03 -0.00 0.08 0.02 -0.02 20 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.07 -0.01 0.07 21 6 -0.05 -0.02 -0.04 -0.16 -0.07 -0.13 -0.07 -0.05 -0.04 22 6 0.01 -0.00 0.05 -0.01 0.02 -0.02 0.01 -0.05 0.01 23 6 0.00 0.00 -0.00 -0.01 0.05 0.01 -0.04 -0.01 0.01 24 6 0.04 -0.02 0.08 -0.01 0.00 -0.01 -0.01 0.03 0.01 25 6 -0.00 0.01 -0.00 -0.02 0.04 -0.01 -0.09 -0.08 -0.07 26 6 -0.16 -0.11 0.28 0.02 0.04 -0.04 0.00 -0.07 -0.02 27 6 0.35 0.06 0.05 -0.06 0.01 -0.00 0.01 -0.06 -0.02 28 6 -0.30 -0.06 -0.02 0.05 -0.00 -0.00 -0.02 0.04 0.02 29 6 0.19 0.10 -0.24 -0.03 -0.03 0.04 -0.01 0.05 0.01 30 6 -0.04 0.02 -0.07 0.00 0.02 0.02 0.01 -0.07 -0.02 31 6 -0.13 0.04 -0.22 0.02 -0.01 0.04 -0.00 0.01 -0.00 32 1 -0.02 -0.02 -0.00 0.04 -0.04 0.07 -0.02 0.03 -0.03 33 1 0.03 -0.07 0.03 0.09 -0.26 0.03 -0.03 -0.07 -0.30 34 1 -0.00 -0.03 -0.01 0.02 -0.14 -0.04 0.09 0.02 -0.01 35 1 -0.01 0.01 -0.00 -0.04 0.10 0.04 0.04 -0.06 -0.00 36 1 -0.01 0.02 -0.00 -0.03 0.13 0.04 0.04 -0.12 -0.07 37 1 -0.01 -0.02 -0.04 -0.03 -0.06 -0.14 0.03 0.08 0.15 38 1 0.02 0.02 0.03 0.01 0.05 0.12 0.03 -0.03 0.04 39 1 0.01 0.00 0.01 0.01 0.03 0.02 0.06 0.02 0.01 40 1 -0.02 -0.01 -0.01 -0.01 -0.13 -0.04 0.18 0.01 0.07 41 1 0.00 -0.00 -0.00 0.03 -0.09 -0.03 0.13 0.02 0.05 42 1 -0.16 -0.09 -0.11 -0.52 -0.27 -0.37 -0.22 -0.18 -0.16 43 1 -0.06 0.03 0.11 -0.03 0.15 0.01 0.08 -0.35 -0.07 44 1 -0.01 0.00 -0.01 -0.04 0.00 -0.05 -0.29 -0.23 -0.22 45 1 -0.07 -0.11 0.28 0.02 -0.01 -0.05 -0.02 0.04 0.01 46 1 0.32 0.03 0.09 -0.05 -0.03 -0.02 -0.00 0.02 -0.00 47 1 -0.26 -0.06 -0.08 0.06 -0.07 -0.01 -0.06 0.21 0.07 48 1 0.13 0.07 -0.26 -0.01 -0.08 0.02 -0.04 0.21 0.06 49 50 51 A A A Frequencies -- 691.0511 705.6134 718.3452 Red. masses -- 3.9122 5.6118 4.6734 Frc consts -- 1.1008 1.6462 1.4208 IR Inten -- 31.1302 12.2491 10.9704 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.02 -0.00 -0.00 0.07 -0.02 -0.01 0.01 2 9 0.01 0.00 -0.00 -0.01 -0.00 0.02 -0.00 0.03 0.01 3 9 0.04 0.01 0.01 -0.09 -0.01 -0.02 0.00 0.00 0.00 4 8 0.01 0.01 -0.03 -0.01 -0.02 0.07 0.01 0.04 -0.03 5 7 -0.08 -0.04 -0.06 0.04 0.04 0.03 -0.01 -0.05 -0.01 6 7 -0.03 0.09 0.03 0.05 0.22 -0.02 0.04 -0.02 -0.04 7 7 0.16 0.10 0.11 -0.03 -0.04 -0.01 -0.00 0.04 0.02 8 7 0.16 0.09 0.12 -0.01 -0.02 -0.01 -0.02 0.04 -0.01 9 7 -0.00 0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 10 6 0.05 0.02 0.02 -0.13 0.04 -0.03 0.01 -0.04 -0.03 11 6 0.04 -0.03 0.02 -0.14 0.04 -0.02 0.01 -0.12 0.08 12 6 -0.01 0.07 0.03 -0.08 -0.03 -0.13 0.06 -0.14 -0.03 13 6 -0.02 0.01 0.01 0.01 0.09 0.01 -0.08 0.32 0.08 14 6 0.01 -0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 0.02 15 6 0.02 -0.07 0.02 0.08 -0.21 -0.22 0.02 0.10 0.02 16 6 -0.03 -0.02 0.00 0.07 -0.06 -0.03 0.05 -0.26 -0.06 17 6 -0.04 -0.01 -0.01 0.10 -0.01 -0.00 0.02 -0.09 -0.02 18 6 0.02 -0.13 -0.04 0.09 -0.20 -0.02 0.01 0.04 0.00 19 6 -0.04 -0.00 0.01 0.05 0.04 -0.00 -0.03 0.07 0.02 20 6 -0.04 0.01 -0.03 0.07 0.04 0.08 -0.03 0.13 0.03 21 6 -0.05 -0.05 -0.03 -0.01 -0.00 0.01 0.00 0.03 -0.02 22 6 -0.01 0.03 -0.00 -0.01 0.06 0.05 0.00 -0.03 -0.02 23 6 0.02 -0.01 -0.01 -0.03 -0.04 -0.00 0.03 -0.12 -0.03 24 6 0.00 -0.02 -0.01 0.02 -0.07 -0.03 -0.00 0.04 0.01 25 6 -0.15 -0.14 -0.12 0.03 0.00 0.02 -0.03 0.03 -0.02 26 6 -0.01 0.05 0.01 -0.04 0.08 0.03 -0.00 -0.03 -0.00 27 6 -0.01 0.04 0.01 -0.03 0.09 0.01 -0.01 -0.03 -0.01 28 6 0.01 -0.03 -0.01 -0.02 -0.08 -0.01 -0.01 0.02 0.02 29 6 0.01 -0.03 -0.01 0.01 -0.07 -0.02 -0.02 0.02 0.01 30 6 -0.01 0.05 0.01 -0.02 0.11 0.04 0.00 -0.04 -0.01 31 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.01 0.01 -0.00 32 1 0.01 -0.01 0.01 -0.04 0.06 0.06 0.05 -0.08 0.14 33 1 -0.04 0.17 0.11 -0.03 -0.14 -0.31 0.04 -0.12 0.05 34 1 -0.05 0.06 0.01 0.06 -0.02 -0.06 -0.01 -0.20 -0.08 35 1 -0.01 0.01 -0.00 0.12 0.10 0.17 -0.02 0.18 0.10 36 1 -0.01 0.03 0.02 0.13 -0.19 -0.19 -0.01 0.13 -0.01 37 1 -0.00 -0.03 -0.05 0.13 0.13 0.17 -0.00 -0.10 -0.22 38 1 -0.08 -0.01 -0.08 -0.00 -0.03 -0.02 -0.10 0.03 0.01 39 1 -0.03 -0.03 -0.01 0.11 -0.08 -0.02 0.11 -0.43 -0.09 40 1 -0.09 0.02 -0.03 0.12 0.14 0.10 -0.11 0.40 0.10 41 1 -0.07 -0.00 -0.02 0.14 0.02 0.06 0.02 -0.09 -0.03 42 1 -0.15 -0.16 -0.12 -0.02 -0.02 -0.00 -0.01 0.09 -0.00 43 1 -0.05 0.20 0.04 -0.00 0.10 0.05 -0.02 0.12 0.01 44 1 -0.50 -0.38 -0.36 0.09 0.04 0.05 -0.04 0.01 -0.04 45 1 0.01 -0.02 -0.01 -0.06 0.01 0.01 -0.01 -0.05 -0.01 46 1 0.00 -0.01 0.00 -0.02 0.04 -0.00 -0.01 -0.04 -0.01 47 1 0.03 -0.14 -0.05 0.01 -0.27 -0.05 -0.02 0.07 0.03 48 1 0.03 -0.14 -0.04 0.05 -0.26 -0.08 -0.03 0.08 0.03 52 53 54 A A A Frequencies -- 735.2625 749.4781 762.3881 Red. masses -- 1.9643 7.3371 4.9945 Frc consts -- 0.6257 2.4282 1.7104 IR Inten -- 24.8435 3.7394 8.6743 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 -0.01 2 9 0.00 -0.00 0.01 -0.04 0.04 -0.20 -0.01 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.02 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.01 0.04 0.02 0.05 -0.02 5 7 0.00 0.01 0.00 0.01 -0.01 0.01 0.03 0.15 0.03 6 7 -0.00 0.06 0.00 0.01 0.02 -0.01 0.02 -0.02 -0.00 7 7 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.12 -0.00 8 7 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.05 -0.11 0.01 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.05 0.05 -0.01 11 6 -0.02 -0.00 0.00 -0.06 0.05 -0.04 0.07 -0.15 0.13 12 6 -0.02 0.03 -0.01 0.00 -0.08 -0.04 -0.21 0.29 -0.18 13 6 0.00 -0.02 -0.01 0.03 -0.03 0.18 -0.00 0.04 0.04 14 6 -0.00 0.00 0.00 -0.01 0.02 0.01 0.02 -0.09 -0.05 15 6 0.01 -0.04 -0.03 -0.01 -0.02 -0.07 0.03 0.05 0.09 16 6 -0.00 0.02 0.01 0.08 0.02 -0.03 0.02 -0.02 -0.01 17 6 0.01 0.01 -0.01 -0.32 -0.17 0.39 -0.03 -0.03 0.07 18 6 0.02 -0.06 -0.01 0.01 -0.02 0.02 0.02 0.05 -0.02 19 6 -0.00 -0.01 0.00 0.18 0.08 -0.14 0.03 0.02 -0.02 20 6 0.01 -0.01 0.00 -0.17 -0.04 -0.01 -0.01 0.01 0.02 21 6 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.02 -0.06 0.07 22 6 0.02 -0.09 -0.02 -0.00 -0.01 0.02 0.02 -0.00 -0.04 23 6 -0.00 0.01 0.00 0.03 0.02 -0.03 0.00 -0.01 -0.01 24 6 -0.02 0.12 0.04 -0.01 0.01 0.01 0.03 -0.02 -0.02 25 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.09 -0.09 0.03 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 27 6 0.01 -0.07 -0.02 0.01 -0.00 -0.00 -0.04 0.01 -0.02 28 6 -0.02 0.07 0.02 -0.00 0.01 -0.00 0.00 -0.03 0.03 29 6 -0.02 0.07 0.02 0.01 0.01 0.00 -0.03 -0.02 -0.02 30 6 0.03 -0.14 -0.04 0.01 -0.01 -0.01 -0.02 0.03 0.02 31 6 -0.01 0.04 0.01 -0.01 0.00 0.00 0.02 -0.00 -0.01 32 1 -0.01 0.01 0.02 -0.04 0.05 -0.02 0.09 -0.16 0.14 33 1 -0.01 0.02 -0.01 0.01 -0.12 -0.08 -0.19 0.22 -0.19 34 1 -0.01 0.04 -0.00 0.03 -0.10 -0.04 -0.17 0.34 -0.14 35 1 0.02 0.04 0.04 0.04 -0.00 0.05 -0.05 0.08 -0.02 36 1 0.03 -0.04 -0.05 0.04 -0.10 -0.06 -0.03 0.11 -0.02 37 1 0.03 0.02 0.01 0.04 0.09 0.14 -0.03 -0.22 -0.35 38 1 -0.01 -0.00 -0.02 0.09 0.01 0.07 -0.05 0.03 -0.06 39 1 0.00 0.04 -0.00 -0.31 -0.15 0.42 -0.00 -0.10 0.06 40 1 0.00 -0.03 -0.00 0.23 0.08 -0.11 0.03 0.05 -0.00 41 1 0.00 0.02 0.01 0.05 0.04 -0.07 0.06 -0.04 -0.02 42 1 0.00 -0.02 0.00 -0.02 0.03 -0.01 -0.03 -0.20 0.02 43 1 -0.17 0.81 0.21 -0.02 0.05 0.04 0.00 0.06 -0.03 44 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.12 -0.06 0.07 45 1 0.04 -0.26 -0.08 0.01 -0.03 -0.02 -0.06 0.06 0.06 46 1 0.04 -0.21 -0.06 0.02 -0.02 -0.02 -0.08 0.05 0.05 47 1 -0.02 0.11 0.04 -0.01 0.00 0.00 0.01 -0.01 0.02 48 1 -0.03 0.15 0.05 0.01 0.01 0.00 -0.02 -0.00 -0.01 55 56 57 A A A Frequencies -- 773.0037 776.7256 778.0269 Red. masses -- 3.2343 2.0340 6.7623 Frc consts -- 1.1387 0.7230 2.4117 IR Inten -- 24.9130 36.3304 8.9561 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 -0.05 -0.00 0.01 -0.01 -0.07 -0.01 -0.01 2 9 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.04 -0.05 0.09 -0.01 -0.02 0.03 -0.00 -0.01 0.00 5 7 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.03 -0.01 6 7 -0.08 0.00 0.10 -0.02 -0.03 0.02 0.01 -0.02 0.12 7 7 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 9 7 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.18 0.06 -0.08 10 6 -0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 11 6 0.20 0.12 -0.08 0.04 0.05 -0.04 -0.07 0.04 -0.04 12 6 -0.06 -0.04 -0.10 -0.00 -0.03 -0.01 0.04 -0.06 0.05 13 6 -0.02 0.07 0.02 -0.00 0.01 0.00 0.01 -0.03 -0.01 14 6 0.04 0.05 0.01 0.01 0.03 0.01 -0.02 0.01 -0.01 15 6 0.01 -0.13 0.14 -0.00 -0.03 0.03 -0.03 -0.03 0.07 16 6 0.03 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 17 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.03 -0.07 -0.07 -0.03 0.13 0.02 0.16 0.04 -0.08 19 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.03 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 22 6 -0.01 0.06 -0.04 0.03 -0.14 -0.05 0.09 0.06 -0.10 23 6 0.00 -0.03 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 24 6 -0.02 0.05 0.02 0.02 -0.11 -0.04 0.18 0.08 -0.08 25 6 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.01 26 6 0.02 -0.01 -0.01 -0.00 0.03 0.01 0.02 -0.09 0.29 27 6 0.02 -0.02 0.02 -0.01 0.02 0.01 -0.22 0.01 -0.18 28 6 0.01 0.04 -0.00 0.02 -0.06 -0.02 0.02 -0.06 0.23 29 6 -0.00 0.03 0.02 0.01 -0.06 -0.02 -0.18 0.02 -0.15 30 6 0.01 -0.05 -0.02 -0.02 0.10 0.03 -0.10 -0.05 0.04 31 6 -0.01 0.01 0.01 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.12 -0.04 -0.24 0.02 0.01 -0.08 -0.12 0.04 -0.08 33 1 -0.03 -0.08 -0.22 0.01 -0.04 -0.05 0.04 -0.05 0.04 34 1 0.04 -0.03 -0.05 0.03 -0.03 -0.00 0.04 -0.06 0.04 35 1 -0.09 -0.37 -0.32 -0.02 -0.10 -0.08 0.02 -0.03 0.01 36 1 -0.13 0.13 0.38 -0.03 0.01 0.10 0.02 -0.10 -0.05 37 1 -0.16 0.03 0.20 -0.03 0.04 0.10 0.02 0.06 0.11 38 1 0.10 -0.03 0.07 0.03 -0.01 0.02 0.02 -0.01 -0.00 39 1 0.05 -0.16 -0.04 0.01 -0.03 -0.01 -0.02 0.07 0.02 40 1 0.04 0.07 0.04 0.01 0.01 0.01 0.01 -0.02 -0.00 41 1 0.03 -0.15 -0.03 0.01 -0.03 -0.01 -0.01 0.06 0.02 42 1 -0.03 -0.02 -0.01 -0.01 0.01 -0.00 0.01 0.04 -0.00 43 1 0.04 -0.18 -0.11 -0.16 0.78 0.18 0.04 -0.08 -0.08 44 1 0.02 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.01 45 1 0.07 -0.15 -0.05 -0.05 0.27 0.09 -0.25 -0.17 0.26 46 1 0.04 -0.16 -0.03 -0.06 0.29 0.10 -0.40 -0.15 0.09 47 1 0.02 -0.00 -0.02 0.01 0.02 0.00 0.11 -0.02 0.10 48 1 -0.01 -0.02 0.00 -0.01 0.04 0.01 -0.03 0.03 -0.15 58 59 60 A A A Frequencies -- 833.2409 840.9624 847.9667 Red. masses -- 1.4011 1.4102 1.3601 Frc consts -- 0.5732 0.5876 0.5762 IR Inten -- 1.4860 65.6184 10.6732 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 16 6 0.01 -0.05 -0.01 -0.01 0.03 0.01 -0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.04 -0.01 19 6 -0.02 0.09 0.02 0.03 -0.12 -0.03 -0.00 -0.00 -0.00 20 6 0.03 -0.09 -0.02 0.02 -0.07 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 23 6 -0.01 0.03 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.06 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.03 0.01 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.02 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 33 1 0.00 -0.03 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 34 1 -0.01 -0.04 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.01 0.03 0.03 -0.01 0.01 0.02 -0.00 0.00 0.00 37 1 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 -0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 39 1 -0.10 0.41 0.09 -0.03 0.14 0.03 -0.00 0.00 0.00 40 1 0.12 -0.51 -0.13 -0.17 0.79 0.20 -0.00 0.00 0.00 41 1 -0.14 0.66 0.16 -0.10 0.47 0.12 -0.00 0.01 0.00 42 1 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 43 1 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.02 0.03 0.01 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.12 0.61 0.19 46 1 0.01 -0.00 0.00 0.01 -0.00 0.00 0.04 -0.25 -0.08 47 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.11 0.59 0.18 48 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.05 -0.25 -0.08 61 62 63 A A A Frequencies -- 859.8508 869.5708 871.1570 Red. masses -- 5.1360 1.4107 1.6118 Frc consts -- 2.2373 0.6285 0.7207 IR Inten -- 37.6742 14.9917 30.4075 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.01 -0.00 0.03 0.02 0.02 -0.00 -0.00 -0.00 6 7 0.04 -0.01 0.06 -0.00 0.00 -0.00 -0.00 0.02 0.01 7 7 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 8 7 -0.00 0.01 0.00 0.03 0.02 0.02 -0.00 -0.00 -0.00 9 7 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 10 6 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.08 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.01 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.03 -0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.03 -0.01 0.07 0.00 -0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.13 0.05 -0.07 -0.00 -0.00 0.00 0.02 -0.07 -0.02 19 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.01 -0.12 -0.09 -0.09 0.00 0.00 0.00 22 6 0.38 0.10 -0.09 -0.01 -0.00 0.00 0.00 0.03 0.00 23 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.02 0.12 0.04 25 6 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 0.00 0.00 26 6 -0.05 0.01 -0.10 0.00 -0.00 0.00 0.01 -0.04 -0.01 27 6 0.06 -0.02 0.13 -0.00 0.00 -0.00 0.02 -0.09 -0.03 28 6 -0.12 -0.00 -0.10 0.00 0.00 0.00 -0.00 -0.02 -0.01 29 6 0.01 -0.03 0.16 -0.00 0.00 -0.00 0.02 -0.11 -0.03 30 6 0.03 0.01 -0.02 -0.00 0.00 0.00 -0.01 0.07 0.02 31 6 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.01 32 1 -0.11 0.05 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.02 -0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 34 1 0.03 -0.00 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 35 1 0.03 0.04 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 1 0.04 -0.11 -0.14 -0.00 0.01 0.01 0.00 -0.00 -0.00 37 1 0.04 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 38 1 0.02 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 39 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 1 0.02 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 0.05 -0.13 -0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 42 1 0.05 0.04 0.03 0.66 0.50 0.50 -0.00 -0.00 -0.00 43 1 0.60 0.18 -0.25 -0.01 -0.00 0.00 0.03 -0.06 -0.03 44 1 -0.00 0.01 0.00 0.10 0.08 0.08 -0.00 -0.00 -0.00 45 1 0.04 0.08 -0.08 -0.00 -0.00 0.00 -0.02 0.13 0.04 46 1 0.10 -0.07 0.08 -0.00 0.00 -0.00 -0.10 0.54 0.17 47 1 -0.20 0.01 0.01 0.00 0.00 -0.00 -0.03 0.14 0.04 48 1 -0.12 -0.14 0.13 0.00 0.00 -0.00 -0.14 0.70 0.22 64 65 66 A A A Frequencies -- 902.5915 912.0320 919.1370 Red. masses -- 1.4000 2.9294 4.7667 Frc consts -- 0.6720 1.4357 2.3726 IR Inten -- 5.1399 22.5012 5.6891 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.05 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.01 3 9 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 4 8 0.01 0.00 -0.01 0.09 0.04 -0.14 0.04 0.02 -0.06 5 7 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 0.01 6 7 0.00 0.00 0.00 0.03 -0.00 0.06 -0.14 0.03 -0.21 7 7 0.02 0.02 0.01 0.03 0.02 -0.06 0.01 0.01 -0.03 8 7 0.02 0.02 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 -0.00 0.00 -0.18 -0.02 -0.01 -0.05 -0.03 -0.01 11 6 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.06 -0.03 -0.02 12 6 -0.01 -0.00 0.01 -0.10 -0.04 0.21 -0.05 -0.00 0.07 13 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.02 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.01 0.02 0.05 0.04 0.04 15 6 0.00 -0.00 0.00 0.02 -0.03 0.03 -0.03 -0.00 -0.06 16 6 0.00 -0.00 0.00 0.02 -0.00 0.02 0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.01 18 6 0.00 0.00 -0.00 0.03 0.01 -0.03 -0.15 -0.06 0.08 19 6 0.00 0.00 -0.00 0.05 0.01 -0.01 0.02 0.01 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.00 0.03 0.01 -0.01 0.01 21 6 0.02 0.02 0.01 0.03 -0.01 -0.03 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 -0.09 -0.00 -0.07 0.29 0.00 0.24 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.07 -0.02 0.03 25 6 -0.12 -0.09 -0.09 -0.00 0.02 0.02 0.00 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 0.04 -0.01 0.07 27 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.03 0.01 -0.06 28 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.10 -0.01 0.07 29 6 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.04 -0.12 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.00 -0.00 0.00 0.07 -0.11 -0.00 0.07 -0.16 -0.09 33 1 -0.00 0.00 -0.02 -0.01 -0.02 -0.43 -0.02 0.02 -0.18 34 1 0.02 0.01 0.03 0.38 0.22 0.55 0.15 0.10 0.21 35 1 -0.00 0.00 0.00 -0.04 0.01 -0.02 -0.07 -0.10 -0.13 36 1 -0.00 0.00 0.00 -0.03 0.10 0.10 -0.08 0.20 0.29 37 1 -0.00 -0.00 -0.00 -0.04 -0.05 -0.06 -0.11 -0.03 0.02 38 1 -0.00 0.00 -0.01 0.11 0.05 -0.15 0.02 0.02 -0.04 39 1 0.00 -0.00 0.00 0.06 -0.01 0.08 0.02 -0.02 0.02 40 1 0.00 0.00 0.00 0.10 0.02 0.03 0.03 0.01 0.01 41 1 0.00 0.00 0.00 0.08 0.02 0.02 0.01 0.06 0.02 42 1 -0.11 -0.09 -0.09 0.05 -0.04 -0.04 0.02 -0.02 -0.01 43 1 -0.00 -0.00 -0.00 -0.15 -0.01 -0.02 0.51 0.08 0.08 44 1 0.66 0.50 0.50 -0.13 -0.02 -0.02 -0.04 0.00 0.00 45 1 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.09 -0.00 0.08 46 1 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.03 0.02 -0.07 47 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.14 0.05 0.01 48 1 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.09 0.06 -0.11 67 68 69 A A A Frequencies -- 964.9510 974.7269 975.7333 Red. masses -- 2.3832 5.0993 1.3267 Frc consts -- 1.3074 2.8545 0.7442 IR Inten -- 1.6115 29.5465 0.0234 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 0.03 0.00 -0.01 -0.01 -0.00 0.00 0.00 5 7 0.00 -0.05 -0.01 -0.08 0.00 0.12 0.00 0.00 -0.00 6 7 -0.01 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 -0.01 -0.00 -0.10 0.16 -0.01 -0.00 -0.00 0.00 8 7 -0.04 0.05 0.01 0.28 -0.25 -0.13 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.08 0.19 0.01 0.00 0.03 0.01 0.00 -0.00 -0.00 11 6 0.04 0.07 0.10 0.00 0.01 0.01 -0.00 0.00 0.00 12 6 0.03 -0.06 -0.01 -0.02 -0.04 0.03 0.00 0.00 0.00 13 6 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 14 6 0.01 -0.11 -0.08 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 15 6 0.05 -0.02 0.06 0.01 -0.00 0.01 -0.00 0.00 -0.00 16 6 -0.01 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 17 6 0.02 -0.08 -0.02 0.01 -0.05 -0.02 -0.00 0.00 0.00 18 6 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 19 6 0.01 -0.01 -0.02 -0.02 -0.01 -0.03 0.00 0.00 0.00 20 6 -0.00 0.06 0.04 -0.01 0.03 0.04 0.00 -0.00 -0.00 21 6 0.02 0.02 -0.04 -0.05 -0.10 0.17 0.00 0.00 -0.00 22 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 25 6 -0.01 -0.01 0.02 -0.01 0.19 -0.18 0.00 -0.00 0.00 26 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.11 0.03 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 28 6 0.02 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.12 -0.04 29 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 30 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 32 1 0.03 0.20 0.17 -0.00 0.03 0.02 0.00 0.00 0.00 33 1 0.05 -0.13 -0.05 -0.01 -0.00 -0.06 0.00 0.00 0.00 34 1 0.04 -0.17 -0.05 0.10 -0.15 0.04 -0.00 0.00 -0.00 35 1 -0.01 0.06 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 36 1 0.02 -0.01 -0.16 0.00 -0.00 -0.02 0.00 0.00 -0.00 37 1 0.04 -0.18 -0.30 0.01 -0.02 -0.04 0.00 -0.00 -0.00 38 1 0.13 -0.02 -0.24 -0.03 -0.02 -0.02 -0.00 0.00 0.00 39 1 -0.15 0.55 0.11 -0.15 0.36 0.02 0.00 -0.01 -0.00 40 1 -0.00 0.06 -0.00 -0.08 0.04 -0.07 0.00 -0.00 0.00 41 1 0.12 -0.39 -0.08 0.05 -0.22 -0.01 -0.00 0.01 0.00 42 1 0.04 -0.00 -0.04 -0.35 0.26 0.18 0.00 -0.00 -0.00 43 1 0.02 0.01 0.01 0.00 0.00 -0.00 0.01 -0.03 -0.01 44 1 0.02 -0.03 0.00 -0.25 0.35 -0.04 0.00 -0.00 -0.00 45 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.12 -0.61 -0.19 46 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 47 1 0.03 0.01 0.00 0.00 0.01 0.00 -0.13 0.69 0.21 48 1 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 70 71 72 A A A Frequencies -- 979.8247 983.9323 996.7510 Red. masses -- 1.9446 2.3612 1.3248 Frc consts -- 1.1000 1.3468 0.7755 IR Inten -- 38.0579 42.8407 0.2463 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.02 -0.01 0.04 0.03 -0.01 0.07 -0.00 0.00 -0.00 3 9 0.04 0.01 0.02 0.08 0.01 0.03 -0.00 -0.00 -0.00 4 8 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 5 7 0.01 0.02 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.00 7 7 0.01 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 8 7 -0.03 0.02 0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.02 -0.06 0.00 0.02 0.02 0.00 0.00 -0.00 0.00 11 6 -0.02 -0.07 -0.06 0.01 0.06 0.04 -0.00 0.00 0.00 12 6 -0.01 0.03 -0.01 -0.04 -0.03 0.02 -0.00 -0.00 -0.00 13 6 0.03 0.05 -0.01 0.06 0.01 -0.04 0.00 0.00 0.00 14 6 0.01 0.07 0.06 -0.01 -0.05 -0.04 -0.00 0.00 -0.00 15 6 -0.03 0.01 -0.04 0.02 -0.01 0.03 0.00 -0.00 0.00 16 6 -0.02 0.01 -0.03 -0.03 -0.01 -0.06 0.00 -0.00 0.00 17 6 0.01 -0.10 -0.03 -0.03 0.07 0.00 0.00 -0.00 -0.00 18 6 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.03 -0.00 -0.10 -0.06 0.04 -0.16 -0.00 -0.00 0.00 20 6 -0.01 0.03 0.12 0.00 -0.09 0.16 -0.00 0.00 -0.00 21 6 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 -0.03 0.00 -0.02 -0.05 -0.01 -0.04 0.00 0.00 0.00 24 6 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.03 0.01 25 6 0.01 -0.03 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.12 -0.04 28 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.10 0.03 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.01 -0.21 -0.13 -0.02 0.19 0.08 -0.00 0.00 -0.00 33 1 -0.02 0.04 0.00 -0.02 -0.01 -0.17 -0.00 0.00 -0.00 34 1 -0.02 0.08 0.01 0.12 -0.02 0.10 0.00 0.00 0.00 35 1 -0.01 -0.07 -0.03 0.02 0.04 0.03 0.00 -0.00 -0.00 36 1 -0.03 0.06 0.17 0.03 -0.07 -0.14 0.00 -0.00 -0.00 37 1 -0.06 0.08 0.17 0.05 -0.04 -0.09 0.00 0.00 0.00 38 1 -0.07 0.00 0.06 0.07 0.00 0.01 -0.00 0.00 0.00 39 1 -0.33 0.65 -0.02 -0.15 -0.50 -0.36 -0.00 0.00 0.00 40 1 -0.18 0.08 -0.20 -0.27 -0.02 -0.37 0.00 0.00 0.00 41 1 0.08 -0.37 0.03 -0.09 0.22 0.25 -0.00 -0.00 -0.00 42 1 0.05 -0.04 -0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 43 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 44 1 0.03 -0.05 0.01 -0.02 0.00 0.01 0.00 -0.00 0.00 45 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.13 0.71 0.21 47 1 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.02 -0.01 48 1 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.12 -0.60 -0.18 73 74 75 A A A Frequencies -- 1011.8250 1028.4377 1031.5955 Red. masses -- 2.6417 2.4359 3.1122 Frc consts -- 1.5935 1.5180 1.9514 IR Inten -- 50.4640 85.3295 6.3020 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 -0.03 0.04 0.03 -0.08 -0.01 -0.00 0.01 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 -0.02 0.01 0.02 6 7 -0.00 0.00 -0.02 0.02 0.03 -0.09 -0.03 0.00 -0.03 7 7 0.05 -0.00 -0.08 -0.08 -0.01 0.12 0.06 0.01 -0.09 8 7 -0.02 0.00 0.02 0.02 0.01 -0.03 -0.01 -0.00 0.02 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 10 6 0.16 -0.14 0.05 -0.03 0.03 0.13 0.02 0.04 0.00 11 6 0.00 0.10 0.01 -0.06 -0.02 0.10 -0.00 -0.01 0.00 12 6 -0.14 -0.04 0.00 -0.01 -0.02 -0.04 -0.00 -0.02 -0.00 13 6 0.07 0.08 0.04 0.02 -0.01 0.01 0.02 -0.00 0.00 14 6 -0.08 -0.02 -0.07 -0.02 0.06 -0.10 0.02 -0.00 0.01 15 6 0.04 -0.00 0.06 0.06 -0.00 0.11 -0.02 0.00 -0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.01 -0.05 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.01 19 6 -0.05 -0.04 0.07 -0.00 0.00 -0.01 -0.01 -0.01 0.01 20 6 -0.03 0.03 -0.09 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 21 6 -0.01 0.01 0.01 0.06 -0.02 -0.06 -0.04 0.02 0.04 22 6 0.00 -0.00 0.01 -0.02 -0.01 0.03 0.00 -0.01 0.03 23 6 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.02 -0.01 0.01 0.02 0.00 -0.00 0.03 0.01 -0.01 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.01 0.01 -0.02 0.01 26 6 0.00 0.00 -0.00 0.00 -0.00 0.02 0.07 -0.04 0.18 27 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.11 0.03 -0.16 28 6 0.02 -0.00 0.01 -0.02 0.00 -0.02 -0.12 0.03 -0.17 29 6 -0.00 0.00 -0.02 0.01 -0.01 0.03 0.07 -0.05 0.19 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.01 31 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 32 1 -0.04 0.29 0.09 -0.04 -0.40 -0.10 -0.03 -0.01 -0.02 33 1 -0.11 0.10 -0.36 0.00 -0.08 -0.04 -0.00 -0.00 -0.04 34 1 0.24 0.08 0.23 -0.03 0.03 -0.03 0.05 -0.10 -0.01 35 1 0.12 0.03 0.12 0.10 -0.40 -0.22 -0.02 -0.01 -0.03 36 1 0.10 -0.30 -0.35 0.01 -0.33 -0.02 -0.02 0.05 0.06 37 1 0.14 0.14 0.15 -0.05 0.24 0.48 -0.02 -0.03 -0.04 38 1 -0.11 -0.00 0.17 -0.02 0.03 -0.03 0.03 -0.00 -0.04 39 1 -0.06 0.29 0.07 0.01 -0.05 -0.03 0.00 -0.03 -0.01 40 1 -0.05 0.00 0.10 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.07 -0.12 -0.06 -0.00 0.01 0.00 0.01 -0.02 42 1 0.02 -0.02 0.02 0.09 -0.05 -0.06 -0.07 0.05 0.04 43 1 0.02 0.00 -0.00 -0.11 -0.05 0.10 -0.06 -0.03 0.08 44 1 -0.06 0.01 0.06 0.11 -0.05 -0.10 -0.08 0.03 0.07 45 1 0.00 -0.00 -0.00 0.02 -0.01 0.02 0.38 0.01 0.20 46 1 0.01 -0.01 -0.01 0.01 0.01 -0.05 0.06 0.13 -0.43 47 1 0.02 0.00 0.01 -0.01 0.01 -0.05 0.03 0.13 -0.41 48 1 -0.00 0.01 -0.02 0.04 0.00 0.04 0.36 0.01 0.23 76 77 78 A A A Frequencies -- 1035.8857 1062.3341 1072.6497 Red. masses -- 3.1809 3.9670 2.2890 Frc consts -- 2.0110 2.6378 1.5517 IR Inten -- 31.8365 99.1781 11.3859 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 4 8 0.00 -0.02 0.01 -0.04 -0.02 0.01 0.02 0.02 -0.05 5 7 0.04 -0.01 -0.04 0.03 -0.01 0.03 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.04 -0.02 -0.02 0.07 0.06 -0.03 0.16 7 7 -0.15 -0.02 0.23 -0.06 -0.00 0.08 0.00 0.00 -0.01 8 7 0.03 0.00 -0.05 0.01 0.01 -0.02 -0.00 -0.00 0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.01 -0.12 -0.08 0.09 0.20 0.08 -0.03 0.03 0.11 11 6 0.05 0.09 -0.04 0.00 -0.09 -0.02 0.04 -0.03 0.01 12 6 -0.03 0.06 0.04 -0.14 -0.07 -0.02 0.01 -0.02 -0.04 13 6 -0.04 0.03 0.00 0.20 0.01 0.01 0.00 -0.01 0.01 14 6 -0.02 -0.05 0.02 0.06 -0.00 0.05 -0.05 0.02 -0.01 15 6 -0.00 -0.01 -0.02 -0.11 0.03 -0.16 -0.00 0.03 -0.09 16 6 0.00 -0.01 0.01 0.00 0.02 -0.06 -0.00 0.00 0.01 17 6 0.01 -0.02 -0.00 -0.02 0.00 0.04 0.01 0.01 -0.02 18 6 -0.03 -0.01 -0.00 0.04 0.00 0.01 -0.10 -0.02 0.01 19 6 0.02 0.00 -0.01 -0.12 -0.05 0.10 0.01 0.01 -0.02 20 6 0.01 0.00 0.02 -0.04 0.02 -0.12 -0.01 -0.00 0.00 21 6 0.11 -0.05 -0.11 0.09 -0.03 -0.09 -0.02 0.01 0.01 22 6 0.01 0.00 -0.00 0.02 0.01 -0.02 -0.01 0.02 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.02 -0.11 -0.04 0.05 25 6 -0.04 0.07 -0.02 -0.03 0.04 -0.00 0.01 -0.01 -0.00 26 6 0.03 -0.02 0.07 -0.00 0.00 -0.02 0.02 -0.01 0.04 27 6 -0.04 0.01 -0.05 0.01 -0.00 0.02 -0.03 0.00 -0.04 28 6 -0.02 0.01 -0.04 -0.01 -0.00 0.00 0.05 0.01 0.01 29 6 0.03 -0.01 0.04 -0.01 -0.00 0.01 0.03 0.02 -0.05 30 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.05 0.38 0.13 0.01 -0.11 -0.02 0.29 -0.16 0.15 33 1 -0.03 0.08 0.01 -0.10 0.04 -0.44 0.02 -0.08 0.02 34 1 -0.06 0.31 0.13 0.26 -0.15 0.13 -0.04 -0.04 -0.07 35 1 -0.01 0.24 0.17 -0.08 0.04 -0.04 0.09 -0.00 0.09 36 1 0.04 0.07 -0.15 -0.06 0.24 0.24 0.05 -0.17 -0.15 37 1 0.09 -0.09 -0.25 -0.07 -0.12 -0.14 0.07 0.12 0.16 38 1 -0.07 -0.01 0.13 0.13 -0.01 -0.23 0.01 0.02 -0.05 39 1 -0.02 0.12 0.04 -0.10 -0.12 -0.09 0.02 -0.02 -0.02 40 1 0.02 0.02 -0.01 -0.12 -0.06 0.11 -0.00 0.01 -0.03 41 1 0.03 -0.03 0.01 0.08 0.08 -0.16 -0.10 -0.03 0.03 42 1 0.22 -0.16 -0.12 0.17 -0.11 -0.09 -0.04 0.04 0.02 43 1 0.09 0.04 -0.07 0.01 -0.00 -0.01 0.47 0.21 -0.48 44 1 0.21 -0.08 -0.18 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.16 0.01 0.08 -0.05 -0.00 -0.02 0.23 0.03 0.07 46 1 0.03 0.05 -0.16 -0.02 -0.02 0.07 0.03 0.05 -0.14 47 1 0.04 0.05 -0.13 -0.04 -0.02 0.03 0.09 0.03 -0.04 48 1 0.13 0.01 0.05 -0.04 -0.01 0.00 0.13 0.04 -0.04 79 80 81 A A A Frequencies -- 1106.6269 1117.9392 1130.6108 Red. masses -- 2.9682 2.2365 1.8069 Frc consts -- 2.1416 1.6468 1.3609 IR Inten -- 4.2804 105.8581 24.7947 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.01 -0.01 0.04 0.01 -0.01 0.04 0.01 -0.01 0.04 3 9 0.02 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.01 4 8 -0.03 -0.02 0.07 0.02 0.01 -0.03 0.02 0.02 -0.03 5 7 -0.02 -0.00 0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.03 6 7 0.10 0.03 -0.03 0.03 -0.00 0.04 -0.07 -0.02 0.01 7 7 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 8 7 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.03 0.05 -0.17 -0.02 -0.10 -0.00 -0.08 -0.02 0.07 11 6 -0.03 -0.11 -0.07 -0.10 0.12 0.15 0.11 0.01 -0.03 12 6 0.01 0.03 0.06 0.03 0.01 0.00 0.04 0.00 -0.02 13 6 0.05 0.02 -0.07 0.03 0.03 -0.03 0.01 0.01 -0.03 14 6 -0.05 0.05 0.04 0.11 -0.03 -0.08 -0.06 -0.00 0.01 15 6 0.12 0.01 0.15 -0.01 -0.02 -0.07 -0.04 0.00 -0.03 16 6 0.00 0.02 -0.07 -0.00 0.01 -0.06 -0.01 0.02 -0.06 17 6 -0.06 -0.02 0.06 -0.04 -0.02 0.02 -0.04 -0.01 0.01 18 6 -0.06 -0.01 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.02 19 6 -0.07 -0.03 0.07 -0.04 -0.02 0.03 -0.04 -0.01 0.03 20 6 0.05 0.02 -0.02 0.02 0.01 -0.02 0.03 0.01 -0.01 21 6 0.02 -0.01 -0.02 -0.02 0.01 0.02 -0.03 0.01 0.03 22 6 -0.04 -0.00 -0.02 -0.02 0.00 -0.02 0.04 0.00 0.03 23 6 -0.02 0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.02 24 6 -0.08 -0.03 0.05 -0.01 -0.01 0.01 0.03 0.02 -0.04 25 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 26 6 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 27 6 -0.02 0.00 -0.02 -0.01 -0.00 -0.01 0.03 0.00 0.01 28 6 0.03 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 29 6 0.01 0.01 -0.04 0.01 0.01 -0.01 -0.02 -0.01 0.04 30 6 0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.02 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.21 -0.10 -0.22 -0.12 0.05 0.09 0.32 -0.00 0.15 33 1 0.01 0.08 0.02 0.04 -0.08 0.08 0.07 -0.18 0.06 34 1 0.02 -0.05 0.03 -0.08 0.11 -0.01 -0.12 0.12 -0.04 35 1 0.04 0.02 0.10 -0.12 -0.27 -0.40 0.09 0.11 0.18 36 1 0.03 -0.11 -0.07 -0.10 0.18 0.31 0.06 -0.13 -0.21 37 1 0.03 0.12 0.14 -0.19 -0.17 -0.10 0.11 0.09 0.05 38 1 0.06 -0.02 -0.05 -0.11 0.01 0.18 0.03 0.01 -0.02 39 1 -0.20 -0.06 -0.08 -0.15 0.00 -0.07 -0.19 -0.03 -0.13 40 1 0.07 -0.04 0.19 0.13 -0.02 0.19 0.19 -0.01 0.23 41 1 0.58 0.18 -0.19 0.38 0.12 -0.13 0.46 0.14 -0.14 42 1 0.05 -0.05 -0.02 -0.06 0.05 0.02 -0.09 0.08 0.03 43 1 0.19 0.09 -0.22 0.14 0.10 -0.15 -0.20 -0.10 0.22 44 1 -0.02 0.02 0.01 -0.00 -0.00 0.01 0.03 -0.02 -0.01 45 1 0.13 0.02 0.03 0.08 0.02 0.00 -0.18 -0.04 0.00 46 1 0.03 0.04 -0.11 -0.03 -0.01 0.02 0.08 0.03 -0.04 47 1 0.04 0.01 -0.00 -0.03 -0.02 0.04 0.07 0.04 -0.09 48 1 0.08 0.03 -0.03 0.07 0.02 -0.01 -0.18 -0.04 0.03 82 83 84 A A A Frequencies -- 1143.8101 1161.5270 1169.4313 Red. masses -- 1.4108 1.7942 2.1348 Frc consts -- 1.0875 1.4262 1.7201 IR Inten -- 7.0596 63.2993 25.1445 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.06 0.01 -0.00 0.02 3 9 0.01 0.00 0.00 0.06 0.01 0.02 0.03 0.00 0.01 4 8 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.08 6 7 -0.04 -0.00 -0.02 0.03 0.01 -0.02 -0.04 -0.02 0.03 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 8 7 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.02 0.02 -0.04 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.00 0.02 -0.01 -0.00 0.06 0.06 0.02 -0.10 11 6 0.04 -0.00 -0.02 -0.03 -0.00 -0.06 0.06 -0.03 0.10 12 6 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.03 0.02 13 6 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.11 -0.01 -0.02 14 6 -0.02 -0.00 0.01 0.01 -0.02 0.04 -0.02 0.04 -0.06 15 6 -0.01 -0.00 0.01 0.02 -0.00 0.04 -0.04 0.01 -0.08 16 6 -0.00 0.00 -0.01 -0.07 0.01 -0.11 -0.05 -0.01 -0.02 17 6 -0.01 -0.00 -0.00 0.06 0.01 0.02 0.00 -0.00 -0.00 18 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.06 0.03 0.02 -0.04 20 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.02 -0.00 0.04 21 6 -0.01 0.00 0.01 -0.01 -0.00 0.02 0.07 -0.02 -0.08 22 6 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.10 -0.01 -0.04 -0.04 -0.00 -0.03 24 6 0.06 0.00 0.03 -0.01 -0.01 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.04 0.01 0.05 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.07 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.07 0.01 0.02 -0.14 0.06 -0.12 0.17 -0.05 0.18 33 1 0.01 -0.04 0.01 0.01 -0.06 -0.03 -0.10 0.40 0.03 34 1 -0.02 0.03 -0.01 -0.02 0.03 -0.00 0.14 -0.35 -0.07 35 1 0.03 0.05 0.08 -0.05 0.10 0.04 0.10 -0.18 -0.07 36 1 0.02 -0.04 -0.08 -0.01 0.10 0.03 0.01 -0.18 -0.04 37 1 0.04 0.03 0.01 -0.00 -0.07 -0.11 0.00 0.13 0.21 38 1 0.02 0.00 -0.02 0.01 -0.00 -0.05 -0.07 -0.01 0.08 39 1 -0.03 -0.01 -0.02 0.35 0.03 0.28 0.12 0.02 0.11 40 1 0.05 -0.00 0.05 0.53 0.01 0.43 0.38 0.02 0.27 41 1 0.07 0.02 -0.02 -0.38 -0.11 0.08 0.07 0.01 0.02 42 1 -0.02 0.02 0.01 0.01 -0.02 0.02 0.11 -0.06 -0.09 43 1 0.01 0.00 -0.00 0.02 0.01 -0.03 -0.02 -0.01 0.03 44 1 0.01 -0.01 -0.01 0.06 -0.03 -0.05 -0.22 0.13 0.16 45 1 0.35 0.08 -0.04 0.01 0.00 0.00 -0.03 -0.00 -0.01 46 1 -0.36 -0.20 0.43 0.02 0.02 -0.04 -0.03 -0.02 0.05 47 1 -0.29 -0.14 0.28 0.01 0.00 -0.00 -0.01 0.00 -0.01 48 1 0.50 0.10 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1172.7000 1195.9256 1204.8142 Red. masses -- 1.7757 2.4527 1.3572 Frc consts -- 1.4388 2.0669 1.1607 IR Inten -- 56.8799 22.4066 14.9683 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.00 -0.00 0.00 5 7 0.04 -0.05 -0.02 0.01 0.01 0.02 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.02 -0.00 -0.00 7 7 -0.00 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.03 -0.06 0.01 0.00 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.01 0.11 0.02 0.19 -0.01 -0.00 -0.01 11 6 -0.01 0.00 -0.02 -0.06 0.01 -0.08 0.01 -0.00 0.01 12 6 -0.01 0.04 -0.02 -0.04 -0.04 -0.06 0.00 0.00 0.00 13 6 0.03 0.01 0.01 -0.16 -0.05 0.01 0.01 0.00 -0.00 14 6 0.00 -0.01 0.01 0.02 -0.04 0.05 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.02 0.01 0.00 0.04 -0.01 -0.00 -0.01 16 6 0.01 0.00 -0.01 -0.03 -0.02 0.07 0.00 0.00 -0.00 17 6 0.01 0.00 0.01 -0.05 0.01 -0.07 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.03 0.01 -0.01 19 6 -0.01 -0.00 0.00 0.07 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 0.06 0.00 0.05 -0.00 -0.00 -0.00 21 6 0.03 0.07 -0.10 0.02 -0.00 -0.02 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.01 23 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 25 6 -0.08 -0.05 0.15 -0.01 -0.00 0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.00 0.03 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.04 28 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.04 29 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.12 0.04 -0.05 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 32 1 -0.04 0.01 -0.04 -0.20 0.02 -0.20 0.03 -0.00 0.02 33 1 0.01 -0.07 -0.01 -0.09 0.18 -0.03 0.00 -0.01 0.00 34 1 -0.08 0.18 0.01 0.10 -0.14 -0.04 -0.00 0.00 0.00 35 1 -0.02 0.04 0.02 -0.08 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.04 0.00 -0.01 0.17 0.04 0.00 -0.02 -0.01 37 1 0.00 -0.02 -0.04 0.00 -0.11 -0.16 0.00 0.01 0.01 38 1 0.02 0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 39 1 0.03 0.00 0.02 -0.33 -0.02 -0.34 0.02 0.00 0.02 40 1 -0.04 -0.00 -0.02 0.27 0.02 0.15 -0.01 -0.00 -0.01 41 1 -0.08 -0.02 0.01 0.48 0.13 -0.08 -0.02 -0.01 0.00 42 1 -0.40 0.61 -0.09 0.02 0.01 -0.02 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 0.03 0.02 -0.05 -0.10 -0.04 0.08 44 1 -0.40 0.15 0.38 -0.05 0.02 0.04 0.00 0.00 -0.00 45 1 0.01 0.00 0.00 0.05 0.01 0.01 0.38 0.05 0.06 46 1 0.00 0.00 -0.01 0.04 0.03 -0.08 0.13 0.11 -0.27 47 1 0.00 -0.00 0.00 -0.03 -0.02 0.05 -0.33 -0.22 0.52 48 1 0.00 0.00 -0.00 -0.06 -0.01 -0.01 -0.50 -0.07 -0.08 88 89 90 A A A Frequencies -- 1227.8405 1235.2743 1242.6096 Red. masses -- 2.5930 1.7554 1.8251 Frc consts -- 2.3032 1.5782 1.6603 IR Inten -- 39.3894 57.3347 1.9031 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.01 0.00 -0.01 5 7 -0.01 0.00 0.02 0.05 -0.03 -0.05 -0.02 0.03 -0.01 6 7 0.03 0.00 0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.03 7 7 0.01 -0.01 -0.00 -0.03 0.05 -0.00 0.01 -0.03 0.01 8 7 0.00 0.01 -0.01 -0.02 -0.05 0.07 0.01 0.01 -0.03 9 7 -0.08 -0.02 0.03 -0.02 -0.01 0.01 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.02 0.10 0.05 -0.06 -0.02 -0.01 0.01 11 6 -0.03 0.01 -0.01 0.02 -0.06 0.04 0.02 0.01 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.01 0.02 0.02 -0.01 -0.00 13 6 0.02 0.00 0.01 -0.06 -0.01 -0.01 0.01 0.00 0.00 14 6 0.01 -0.01 0.01 -0.00 0.03 -0.03 -0.01 -0.01 0.01 15 6 0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.00 -0.01 0.02 16 6 0.01 0.00 -0.00 -0.03 -0.01 0.03 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 -0.00 0.01 -0.06 0.00 -0.00 0.01 -0.02 -0.02 0.06 19 6 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 0.00 0.01 22 6 0.08 0.03 -0.05 -0.01 -0.00 0.00 -0.08 -0.03 0.06 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 24 6 -0.12 -0.03 0.03 0.02 0.01 -0.01 0.13 0.04 -0.06 25 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.01 0.01 26 6 -0.06 -0.04 0.08 -0.02 -0.01 0.02 -0.03 -0.02 0.03 27 6 -0.10 -0.03 0.02 -0.02 -0.00 -0.00 -0.01 0.01 -0.03 28 6 0.09 0.02 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.03 29 6 0.08 0.03 -0.04 0.01 0.00 0.00 -0.00 -0.01 0.04 30 6 0.20 0.07 -0.10 0.07 0.02 -0.03 0.12 0.04 -0.05 31 6 -0.03 -0.01 0.02 -0.01 -0.00 0.00 -0.02 -0.00 0.01 32 1 0.03 -0.05 -0.00 -0.10 0.15 0.06 -0.01 -0.01 -0.04 33 1 -0.01 0.06 0.03 0.01 -0.13 -0.11 0.02 -0.02 0.01 34 1 0.00 -0.10 -0.05 0.02 0.29 0.18 -0.02 -0.02 -0.02 35 1 -0.03 0.02 -0.01 0.05 -0.11 -0.06 0.00 0.03 0.03 36 1 -0.00 0.04 0.02 -0.01 -0.08 0.04 0.01 0.00 -0.03 37 1 -0.01 -0.03 -0.04 -0.02 0.07 0.11 0.02 -0.00 -0.02 38 1 -0.03 0.00 0.05 0.11 -0.00 -0.16 -0.01 0.00 0.02 39 1 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 40 1 -0.03 -0.00 -0.02 0.14 0.01 0.09 -0.03 -0.00 -0.02 41 1 -0.01 -0.00 -0.00 0.04 0.00 0.02 -0.01 -0.00 -0.00 42 1 0.08 -0.09 -0.01 -0.35 0.44 0.03 0.13 -0.17 0.01 43 1 -0.41 -0.17 0.34 0.08 0.03 -0.07 0.50 0.21 -0.41 44 1 -0.07 0.05 0.05 0.37 -0.25 -0.24 -0.16 0.10 0.11 45 1 -0.36 -0.09 0.07 -0.18 -0.04 0.01 -0.43 -0.08 -0.00 46 1 -0.33 -0.17 0.34 -0.10 -0.05 0.11 -0.18 -0.10 0.22 47 1 0.17 0.07 -0.12 0.02 0.01 -0.02 -0.04 -0.02 0.02 48 1 0.19 0.05 -0.04 -0.05 -0.01 -0.00 -0.27 -0.06 0.01 91 92 93 A A A Frequencies -- 1250.4361 1263.9995 1304.6998 Red. masses -- 2.4348 1.8427 3.9423 Frc consts -- 2.2431 1.7346 3.9538 IR Inten -- 16.8234 24.9410 82.6008 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.01 0.04 0.02 -0.01 0.07 3 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.14 -0.03 -0.02 4 8 0.02 0.01 -0.02 -0.00 0.00 -0.01 0.01 0.00 -0.01 5 7 0.01 -0.13 0.14 0.01 0.02 -0.03 -0.00 -0.01 0.01 6 7 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.01 0.10 -0.08 -0.00 -0.01 0.01 -0.00 0.00 -0.00 8 7 -0.05 -0.01 0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.07 -0.06 0.05 0.06 0.01 0.07 0.01 -0.01 0.04 11 6 -0.01 0.05 -0.03 0.00 -0.01 -0.01 0.01 -0.00 -0.01 12 6 -0.03 0.11 -0.03 -0.00 -0.03 -0.01 0.00 0.02 -0.00 13 6 0.03 0.01 -0.01 -0.10 0.01 -0.13 -0.04 0.01 -0.07 14 6 -0.01 -0.03 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 16 6 0.03 0.02 -0.04 0.05 0.04 -0.12 -0.11 0.02 -0.19 17 6 -0.01 -0.01 0.01 -0.07 -0.02 0.02 -0.09 -0.05 0.13 18 6 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 20 6 -0.01 0.00 -0.01 0.02 -0.00 0.03 0.12 0.02 0.03 21 6 0.09 -0.03 -0.08 -0.01 0.01 0.01 0.00 0.00 -0.00 22 6 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 23 6 -0.00 -0.01 0.02 0.01 -0.02 0.08 0.34 0.09 -0.04 24 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 25 6 0.02 0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.08 -0.18 -0.09 -0.05 0.07 -0.01 -0.02 0.05 0.01 33 1 -0.08 0.28 0.11 -0.01 0.01 -0.03 0.02 -0.04 -0.04 34 1 0.02 -0.33 -0.20 0.02 0.02 0.02 -0.03 -0.06 -0.05 35 1 -0.04 0.10 0.06 -0.00 0.01 0.00 -0.01 0.01 -0.00 36 1 0.01 0.06 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 37 1 0.03 -0.05 -0.09 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 38 1 -0.09 -0.00 0.15 -0.02 -0.00 -0.05 -0.00 0.01 0.03 39 1 0.09 0.00 0.10 0.54 -0.00 0.59 -0.45 -0.07 -0.18 40 1 -0.14 -0.01 -0.10 -0.32 0.00 -0.29 0.21 0.01 0.16 41 1 0.02 0.01 -0.02 0.28 0.07 -0.04 -0.57 -0.19 0.27 42 1 -0.20 0.34 -0.08 0.00 -0.01 0.01 0.02 -0.02 -0.00 43 1 0.10 0.05 -0.08 -0.01 -0.01 0.01 -0.00 -0.00 0.01 44 1 0.39 -0.23 -0.28 -0.02 0.01 0.02 -0.01 0.01 0.01 45 1 -0.06 -0.01 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 1 -0.02 -0.01 0.03 0.00 0.00 -0.00 -0.01 -0.01 0.02 47 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.06 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 94 95 96 A A A Frequencies -- 1311.7969 1317.8321 1334.0680 Red. masses -- 3.4958 2.8671 1.9474 Frc consts -- 3.5443 2.9337 2.0420 IR Inten -- 15.9210 50.3434 9.8412 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 5 7 0.00 -0.03 0.02 -0.04 0.16 -0.09 -0.03 -0.06 0.08 6 7 -0.12 -0.01 -0.06 -0.02 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 -0.01 -0.00 -0.07 0.12 -0.02 -0.02 0.07 -0.05 8 7 -0.01 0.01 0.01 0.10 -0.03 -0.10 0.02 0.06 -0.09 9 7 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.01 -0.00 0.00 -0.03 -0.01 -0.02 -0.04 -0.02 0.04 11 6 0.04 0.01 0.01 -0.01 0.04 0.01 0.02 -0.11 -0.03 12 6 0.00 0.02 -0.00 0.03 -0.07 0.05 0.01 0.03 -0.03 13 6 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 0.08 14 6 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 16 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 0.02 -0.03 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.04 18 6 0.22 0.00 0.17 0.02 0.00 0.02 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.03 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 -0.02 21 6 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.02 -0.05 0.02 22 6 -0.01 0.03 -0.12 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 0.06 24 6 0.01 -0.07 0.25 0.01 -0.01 0.02 0.00 -0.00 0.00 25 6 0.00 0.02 -0.02 -0.03 -0.16 0.20 -0.02 -0.04 0.07 26 6 -0.09 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.05 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.00 29 6 -0.06 0.01 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 30 6 0.05 -0.00 0.05 0.01 -0.00 0.01 0.00 -0.00 0.01 31 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.01 -0.03 0.10 -0.21 -0.04 -0.23 0.75 0.26 33 1 0.02 -0.07 -0.01 -0.05 0.28 0.02 0.03 -0.14 0.06 34 1 -0.03 0.04 -0.01 0.13 -0.40 -0.04 -0.09 0.17 -0.02 35 1 0.03 0.01 0.04 -0.01 0.03 0.02 0.04 -0.11 -0.10 36 1 -0.00 -0.02 -0.02 0.01 0.01 -0.04 -0.03 -0.05 0.14 37 1 0.03 0.02 0.01 0.02 -0.02 -0.04 -0.08 0.05 0.12 38 1 0.00 0.00 0.00 -0.01 -0.00 0.03 0.10 0.01 -0.13 39 1 -0.01 -0.00 -0.01 -0.03 -0.00 -0.02 -0.03 0.00 -0.04 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.03 41 1 -0.02 -0.01 0.01 -0.04 -0.01 0.01 -0.01 0.00 -0.01 42 1 0.01 -0.01 -0.00 0.03 -0.05 0.01 0.13 -0.19 0.02 43 1 0.05 0.05 -0.18 0.01 0.01 -0.02 0.00 -0.01 -0.00 44 1 -0.06 0.06 0.02 0.48 -0.51 -0.12 0.09 -0.12 -0.00 45 1 -0.49 -0.07 -0.08 -0.05 -0.01 -0.01 0.01 0.00 0.00 46 1 0.25 0.19 -0.48 0.02 0.02 -0.05 -0.00 -0.00 0.01 47 1 -0.01 -0.01 0.03 -0.01 -0.00 0.01 0.01 0.00 -0.01 48 1 0.35 0.08 -0.04 0.03 0.01 -0.00 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1337.8632 1345.6211 1356.6514 Red. masses -- 2.1922 3.2057 2.7347 Frc consts -- 2.3118 3.4199 2.9654 IR Inten -- 5.6896 32.6656 15.7338 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 3 9 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 5 7 0.00 0.00 -0.00 0.01 0.11 -0.08 -0.00 0.04 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.02 7 7 0.00 -0.00 0.00 0.01 -0.08 0.06 -0.00 -0.01 0.01 8 7 -0.00 -0.00 0.00 -0.02 -0.10 0.12 -0.00 -0.04 0.04 9 7 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.08 -0.02 -0.01 -0.06 -0.01 0.07 11 6 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.02 -0.07 -0.05 12 6 -0.00 -0.00 0.00 0.01 -0.07 0.02 0.02 -0.05 -0.03 13 6 0.00 0.00 -0.00 -0.00 -0.05 0.17 0.05 0.04 -0.14 14 6 0.00 -0.00 0.00 0.01 0.02 -0.01 0.03 0.03 -0.02 15 6 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 16 6 -0.00 -0.00 0.00 0.09 0.04 -0.09 -0.08 -0.03 0.06 17 6 0.00 -0.00 0.00 -0.07 0.00 -0.07 0.08 -0.00 0.08 18 6 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.09 -0.00 -0.06 19 6 0.00 -0.00 0.00 -0.08 0.00 -0.07 0.07 -0.00 0.09 20 6 -0.00 -0.00 0.00 0.10 0.04 -0.06 -0.11 -0.03 0.04 21 6 -0.00 0.00 -0.00 -0.00 0.07 -0.06 0.01 0.03 -0.03 22 6 0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 23 6 0.00 0.00 -0.00 -0.01 -0.03 0.12 0.01 0.03 -0.11 24 6 0.01 -0.01 0.05 0.01 -0.00 0.01 0.08 -0.00 0.07 25 6 0.00 0.00 -0.00 0.03 0.03 -0.08 0.02 -0.00 -0.02 26 6 -0.11 -0.01 -0.03 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 27 6 0.05 0.04 -0.11 0.00 0.00 -0.00 0.02 0.01 -0.03 28 6 0.01 0.02 -0.07 0.00 0.00 -0.01 0.02 0.02 -0.06 29 6 -0.06 0.00 -0.04 -0.01 -0.00 0.00 -0.07 -0.01 0.00 30 6 0.11 -0.05 0.23 0.00 -0.00 0.00 0.01 -0.00 0.02 31 6 -0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.01 0.01 -0.03 0.30 0.16 0.04 0.53 0.35 33 1 -0.00 0.02 0.00 -0.14 0.61 0.11 -0.11 0.40 0.19 34 1 0.01 -0.01 0.00 0.12 -0.34 -0.04 0.07 -0.10 -0.02 35 1 -0.00 0.00 0.00 0.01 -0.06 -0.06 -0.01 -0.06 -0.10 36 1 0.00 0.00 -0.00 -0.00 -0.04 0.05 -0.01 -0.01 0.11 37 1 0.00 -0.00 -0.00 -0.05 0.01 0.03 -0.09 0.01 0.07 38 1 -0.00 -0.00 0.01 0.03 0.00 -0.05 0.00 0.00 0.00 39 1 0.00 -0.00 0.00 -0.07 -0.00 -0.08 -0.00 -0.01 -0.00 40 1 0.00 -0.00 0.00 0.01 0.00 0.00 -0.08 -0.01 -0.05 41 1 -0.00 -0.00 0.00 -0.12 -0.03 0.01 0.09 0.02 -0.02 42 1 -0.01 0.01 -0.00 -0.14 0.25 -0.07 -0.02 0.07 -0.04 43 1 -0.06 -0.03 0.06 -0.00 -0.00 0.00 -0.04 -0.03 0.07 44 1 -0.00 0.00 -0.00 -0.08 0.11 0.00 -0.02 0.03 0.01 45 1 0.44 0.08 0.01 -0.05 -0.01 -0.01 -0.21 -0.03 -0.02 46 1 -0.21 -0.12 0.28 0.02 0.01 -0.03 0.06 0.04 -0.10 47 1 0.24 0.17 -0.41 -0.03 -0.01 0.03 -0.14 -0.08 0.18 48 1 -0.53 -0.08 -0.09 0.03 0.01 0.00 0.16 0.02 0.02 100 101 102 A A A Frequencies -- 1360.9623 1373.2533 1397.4487 Red. masses -- 3.1599 1.5650 2.3123 Frc consts -- 3.4484 1.7389 2.6605 IR Inten -- 1.3759 10.6490 41.8423 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.02 5 7 -0.01 0.03 -0.01 0.05 -0.03 0.01 -0.05 -0.02 0.09 6 7 -0.10 -0.01 -0.05 -0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 -0.00 -0.01 0.01 0.03 -0.02 -0.02 -0.08 0.10 -0.00 8 7 -0.00 -0.03 0.03 -0.01 0.07 -0.06 0.01 -0.08 0.06 9 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.06 -0.02 0.04 -0.02 0.01 -0.01 -0.00 -0.03 -0.01 11 6 0.02 -0.04 -0.02 -0.01 0.03 0.01 0.03 0.03 0.05 12 6 0.01 -0.03 -0.01 0.00 -0.10 -0.07 0.02 -0.06 -0.06 13 6 0.03 0.02 -0.07 0.01 -0.00 -0.00 0.00 0.00 -0.01 14 6 0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.02 -0.02 -0.01 15 6 0.01 -0.00 0.02 0.01 -0.00 0.00 -0.02 0.00 -0.03 16 6 -0.04 -0.02 0.03 0.01 0.01 -0.01 0.01 0.00 -0.00 17 6 0.04 0.00 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.00 18 6 0.20 0.01 0.13 0.01 0.00 0.01 -0.01 -0.00 -0.01 19 6 0.04 -0.00 0.05 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 20 6 -0.06 -0.02 0.02 0.01 0.00 -0.00 0.01 0.00 0.00 21 6 0.00 0.03 -0.03 0.00 -0.08 0.08 -0.02 0.13 -0.10 22 6 -0.05 0.00 -0.04 -0.00 0.00 -0.00 0.01 0.00 0.00 23 6 0.00 0.01 -0.06 0.01 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.15 0.01 -0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.02 -0.04 0.04 0.02 0.12 -0.12 -0.04 26 6 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.04 -0.03 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.04 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.13 0.03 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 30 6 -0.02 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.11 0.35 0.09 0.08 -0.17 -0.03 -0.20 -0.16 -0.26 33 1 -0.06 0.26 0.11 -0.20 0.62 0.35 -0.06 0.11 0.30 34 1 0.04 -0.12 -0.04 0.03 0.49 0.20 0.05 0.44 0.17 35 1 0.03 -0.03 -0.02 -0.02 0.01 0.00 0.03 0.05 0.07 36 1 -0.01 -0.02 0.06 0.01 -0.00 -0.04 -0.02 0.02 -0.02 37 1 -0.03 0.02 0.04 0.00 -0.02 -0.03 0.06 0.02 0.02 38 1 0.01 0.00 -0.02 0.10 0.01 -0.17 0.20 0.02 -0.33 39 1 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 40 1 -0.05 -0.00 -0.03 0.00 -0.00 0.02 0.00 -0.00 0.01 41 1 0.04 0.01 -0.02 -0.05 -0.02 0.02 -0.02 -0.01 0.01 42 1 -0.00 0.04 -0.03 -0.12 0.07 0.10 0.30 -0.26 -0.13 43 1 0.11 0.07 -0.18 0.00 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.02 0.02 0.01 0.06 -0.02 -0.06 -0.20 0.08 0.19 45 1 0.36 0.06 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.10 -0.07 0.15 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.28 0.16 -0.36 0.01 0.00 -0.01 -0.01 -0.01 0.02 48 1 -0.30 -0.04 -0.05 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1405.8518 1411.0286 1440.0231 Red. masses -- 1.4964 1.2489 1.3963 Frc consts -- 1.7425 1.4650 1.7059 IR Inten -- 22.2088 2.0928 193.3730 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.05 -0.03 5 7 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.02 6 7 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.02 0.03 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 8 7 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.05 0.03 -0.02 0.02 0.00 -0.01 -0.02 0.11 -0.00 11 6 -0.11 -0.00 -0.08 -0.05 0.01 -0.03 0.03 -0.02 -0.00 12 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.05 -0.03 13 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 14 6 0.03 0.05 0.06 0.03 -0.07 -0.09 -0.01 -0.01 -0.01 15 6 0.05 -0.00 0.05 0.02 -0.01 0.03 -0.02 -0.00 -0.00 16 6 0.02 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.03 17 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 18 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.04 -0.01 -0.01 20 6 0.02 0.01 0.00 0.01 0.00 0.00 0.04 0.01 0.01 21 6 -0.01 0.03 -0.02 -0.00 0.01 -0.00 0.01 0.01 -0.03 22 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.03 -0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.62 -0.09 0.48 0.32 -0.06 0.24 -0.11 0.08 -0.06 33 1 0.00 -0.07 0.02 0.00 -0.02 -0.01 -0.02 -0.03 0.13 34 1 0.00 0.17 0.07 -0.00 0.03 0.01 0.04 0.27 0.13 35 1 -0.15 -0.21 -0.24 0.05 0.46 0.22 0.08 0.02 0.08 36 1 0.14 -0.12 -0.15 -0.22 0.30 0.35 -0.05 0.05 0.08 37 1 -0.12 -0.12 -0.24 -0.04 0.12 0.51 0.07 0.04 0.03 38 1 -0.05 -0.01 0.07 0.04 0.01 -0.07 -0.47 -0.06 0.74 39 1 0.01 -0.00 0.02 0.01 -0.00 0.02 0.03 -0.01 0.05 40 1 0.03 -0.00 0.04 0.02 -0.00 0.02 0.03 -0.01 0.06 41 1 -0.04 -0.01 0.02 -0.03 -0.01 0.01 -0.08 -0.03 0.04 42 1 0.08 -0.07 -0.03 0.01 -0.01 -0.00 0.02 0.01 -0.03 43 1 0.02 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 44 1 -0.04 0.01 0.05 -0.01 0.01 0.01 0.05 -0.04 -0.02 45 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 46 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 47 1 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 48 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 106 107 108 A A A Frequencies -- 1450.5889 1459.9267 1488.5516 Red. masses -- 3.1063 3.7787 1.3803 Frc consts -- 3.8511 4.7452 1.8020 IR Inten -- 16.7887 30.2810 29.3618 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.03 0.01 -0.05 0.00 -0.00 0.01 3 9 -0.00 0.00 -0.00 0.02 -0.00 0.03 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 5 7 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.08 -0.06 -0.06 6 7 0.04 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.01 0.02 8 7 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 9 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.07 0.06 -0.01 0.00 -0.01 11 6 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.02 0.05 -0.00 -0.07 0.06 -0.04 13 6 0.00 -0.00 0.00 0.01 0.04 -0.14 0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.21 0.00 0.18 -0.02 0.00 -0.02 17 6 0.00 0.00 -0.00 -0.14 -0.03 0.01 0.02 0.00 0.00 18 6 -0.11 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.17 -0.04 0.02 0.01 0.00 -0.01 20 6 -0.00 -0.00 -0.00 0.18 0.03 0.06 -0.02 -0.00 -0.01 21 6 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.05 0.03 0.04 22 6 0.04 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.03 -0.19 0.01 -0.00 0.02 24 6 0.09 -0.01 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 26 6 0.18 0.06 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.05 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.18 -0.05 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.15 0.05 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.02 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.13 0.11 -0.05 0.01 0.01 0.01 33 1 -0.00 -0.01 0.01 -0.01 -0.08 0.10 -0.09 -0.23 0.55 34 1 0.01 0.00 0.00 0.18 -0.29 -0.05 0.70 -0.24 0.20 35 1 0.00 -0.00 0.00 -0.00 -0.04 -0.03 0.03 0.00 0.02 36 1 -0.00 0.00 -0.00 0.03 -0.06 -0.03 -0.01 -0.02 0.03 37 1 0.01 0.00 0.00 -0.02 -0.02 -0.05 -0.01 -0.00 -0.01 38 1 -0.01 -0.00 0.01 0.19 0.02 -0.31 -0.06 -0.01 0.08 39 1 -0.00 0.00 -0.00 0.08 -0.03 0.24 -0.01 0.00 -0.03 40 1 -0.00 0.00 -0.00 0.12 -0.05 0.31 -0.01 0.00 -0.02 41 1 0.00 0.00 -0.00 -0.42 -0.16 0.26 0.03 0.01 -0.02 42 1 0.00 -0.00 -0.00 -0.02 -0.00 0.02 0.03 -0.08 0.04 43 1 -0.11 -0.04 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.03 0.03 45 1 -0.49 -0.05 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 1 0.08 0.12 -0.35 0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 0.06 0.12 -0.35 -0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.46 -0.04 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1495.9574 1498.5482 1505.2106 Red. masses -- 2.2453 1.0569 1.1071 Frc consts -- 2.9605 1.3984 1.4778 IR Inten -- 24.9954 7.1968 13.9739 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 5 7 0.16 -0.13 -0.06 -0.01 0.01 0.00 -0.02 0.02 0.01 6 7 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 7 7 -0.08 0.08 0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 8 7 -0.01 0.04 -0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.01 0.03 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 11 6 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.03 0.02 -0.02 12 6 -0.02 0.01 0.06 0.00 0.00 -0.01 0.00 -0.00 -0.01 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.02 0.00 -0.01 -0.03 -0.03 0.02 -0.04 0.03 -0.02 15 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 16 6 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.09 0.04 0.08 0.01 -0.00 -0.01 0.01 -0.01 -0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 23 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.09 -0.08 -0.04 -0.01 0.01 0.00 -0.01 0.01 0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.03 0.03 0.03 0.04 0.08 0.10 -0.04 0.06 33 1 -0.06 0.50 -0.41 0.00 -0.05 0.05 0.01 -0.06 0.04 34 1 -0.33 -0.15 -0.16 0.04 -0.01 0.01 0.02 0.02 0.01 35 1 0.17 -0.14 0.07 -0.05 -0.33 -0.18 0.55 -0.28 0.31 36 1 -0.08 0.09 0.11 -0.03 0.60 -0.21 -0.20 -0.12 0.46 37 1 0.19 0.06 -0.09 0.60 0.26 0.07 0.22 -0.02 -0.40 38 1 -0.13 -0.02 0.22 0.03 0.00 -0.05 0.05 0.01 -0.09 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 42 1 0.05 -0.16 0.09 -0.01 0.01 -0.01 -0.01 0.02 -0.01 43 1 0.01 0.00 -0.00 0.02 0.01 -0.01 0.03 0.01 -0.01 44 1 -0.21 0.11 0.17 0.02 -0.01 -0.01 0.03 -0.01 -0.02 45 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 46 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.03 47 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.02 48 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.03 0.01 -0.00 112 113 114 A A A Frequencies -- 1510.8848 1531.0812 1555.9015 Red. masses -- 3.4357 3.2980 3.7528 Frc consts -- 4.6209 4.5551 5.3527 IR Inten -- 0.5885 153.9973 96.4377 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.12 0.03 6 7 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.08 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.10 -0.14 0.01 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 13 6 -0.00 -0.00 0.00 0.19 0.04 0.01 -0.00 -0.00 0.00 14 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.11 0.03 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 -0.00 -0.11 -0.06 0.13 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.15 -0.00 0.00 -0.00 18 6 -0.13 -0.09 0.25 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.09 0.02 -0.14 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.09 -0.04 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.16 0.25 -0.03 22 6 0.08 0.07 -0.20 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.21 0.03 0.06 -0.00 0.00 -0.00 24 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.20 0.17 0.09 26 6 0.06 0.00 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.08 0.05 -0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.03 0.03 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.07 -0.01 0.08 0.00 -0.00 0.00 0.01 0.00 0.00 30 6 -0.12 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.05 -0.00 -0.02 -0.01 0.02 0.00 0.01 -0.00 0.01 33 1 0.00 -0.02 0.00 -0.01 0.05 0.01 -0.02 0.17 -0.10 34 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.17 0.10 -0.05 35 1 0.16 -0.12 0.07 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.08 0.09 0.12 0.01 -0.01 -0.01 0.00 -0.00 -0.01 37 1 0.17 0.05 -0.09 -0.02 -0.01 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 -0.03 39 1 -0.00 -0.00 -0.00 0.46 0.02 0.38 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.02 0.25 -0.00 -0.00 0.00 41 1 -0.00 -0.00 0.00 0.46 0.11 -0.05 0.00 0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.38 -0.44 -0.07 43 1 -0.32 -0.09 0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.42 -0.23 -0.33 45 1 -0.24 -0.06 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.25 -0.15 0.35 -0.00 -0.00 0.00 -0.01 -0.00 0.01 47 1 -0.22 -0.13 0.29 -0.00 -0.00 0.00 -0.00 -0.00 0.01 48 1 -0.34 -0.08 0.06 -0.01 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1559.8157 1562.7181 1604.7564 Red. masses -- 7.8601 3.3753 6.8709 Frc consts -- 11.2674 4.8565 10.4252 IR Inten -- 39.9937 42.7445 0.1077 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.35 -0.12 0.17 -0.01 -0.00 0.00 -0.08 -0.03 0.06 7 7 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.08 -0.02 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.53 0.15 -0.16 0.05 0.01 -0.01 0.11 0.04 -0.05 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.02 0.04 -0.12 -0.15 -0.08 0.17 -0.00 0.04 -0.14 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.04 -0.04 0.11 0.05 0.04 -0.12 -0.01 -0.02 0.07 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.03 0.01 -0.06 0.18 0.06 -0.09 0.16 -0.07 0.34 25 6 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.07 0.01 0.03 -0.12 -0.01 -0.05 -0.16 0.02 -0.16 27 6 0.00 -0.02 0.08 -0.01 -0.03 0.09 -0.01 0.07 -0.23 28 6 -0.03 0.01 -0.06 -0.04 -0.05 0.13 -0.02 -0.08 0.24 29 6 -0.09 -0.00 -0.06 -0.13 -0.02 -0.02 0.17 -0.01 0.14 30 6 0.08 -0.02 0.11 0.12 0.05 -0.08 -0.14 0.06 -0.29 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.42 0.01 -0.27 -0.02 -0.00 -0.01 -0.10 -0.00 -0.06 33 1 0.01 -0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 34 1 -0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.09 -0.03 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.08 0.12 0.12 -0.01 0.01 0.01 -0.01 0.01 0.02 37 1 0.12 0.03 -0.01 0.01 0.00 0.00 0.01 0.00 -0.00 38 1 -0.02 -0.00 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.03 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.06 0.00 0.04 -0.22 -0.06 0.06 0.04 -0.01 0.06 44 1 0.03 -0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.16 -0.03 0.01 0.50 0.10 -0.01 0.28 0.10 -0.15 46 1 0.11 0.05 -0.08 0.23 0.12 -0.24 -0.27 -0.09 0.12 47 1 -0.06 -0.01 -0.02 0.26 0.14 -0.30 0.31 0.12 -0.20 48 1 0.17 0.05 -0.04 0.41 0.07 0.02 -0.27 -0.09 0.12 118 119 120 A A A Frequencies -- 1640.1940 1657.8382 1666.3151 Red. masses -- 8.4043 5.6993 7.3941 Frc consts -- 13.3211 9.2291 12.0961 IR Inten -- 80.1125 180.4322 156.2145 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 13 6 0.05 0.10 -0.35 0.00 0.00 -0.00 -0.22 -0.04 -0.03 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.13 -0.08 0.21 -0.00 -0.00 0.00 0.36 0.08 0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.03 0.15 18 6 0.00 0.00 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.28 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.09 -0.23 0.00 0.00 -0.00 -0.33 -0.08 0.03 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.08 -0.13 0.45 -0.00 -0.00 0.00 0.22 0.04 0.02 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.06 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.30 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.09 -0.17 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.09 0.17 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.07 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.01 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.02 -0.02 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.02 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.33 -0.05 -0.12 0.00 -0.00 0.00 -0.19 0.03 -0.30 40 1 0.30 0.07 -0.00 -0.00 0.00 -0.00 0.21 -0.03 0.32 41 1 -0.28 -0.03 -0.14 -0.00 -0.00 0.00 0.31 0.11 -0.17 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.39 -0.04 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.12 0.33 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.11 0.12 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.36 0.04 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2334.2726 3066.4016 3100.5340 Red. masses -- 12.6838 1.0357 1.0839 Frc consts -- 40.7194 5.7376 6.1389 IR Inten -- 250.5980 30.5926 5.4124 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.17 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.23 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.58 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 -0.02 -0.02 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.07 35 1 0.00 0.00 -0.00 -0.27 -0.18 0.32 0.07 0.04 -0.07 36 1 -0.00 0.00 0.00 0.54 0.08 0.22 0.02 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.24 0.57 -0.21 -0.02 0.04 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3104.4808 3137.2773 3163.4082 Red. masses -- 1.0629 1.1029 1.1024 Frc consts -- 6.0359 6.3957 6.4999 IR Inten -- 26.3093 36.5254 18.9197 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 12 6 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.07 0.04 -0.05 0.06 0.05 -0.04 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.08 -0.06 0.10 -0.02 -0.01 0.02 -0.07 -0.04 0.08 33 1 0.85 0.17 0.12 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.19 -0.17 0.38 -0.00 -0.00 0.00 0.01 0.01 -0.01 35 1 0.01 0.01 -0.01 -0.08 -0.03 0.07 -0.52 -0.33 0.62 36 1 -0.00 -0.00 0.00 0.64 0.11 0.26 -0.35 -0.05 -0.16 37 1 -0.00 0.01 -0.00 0.25 -0.62 0.21 0.10 -0.21 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3179.0486 3208.5647 3213.7229 Red. masses -- 1.1040 1.0883 1.0904 Frc consts -- 6.5739 6.6012 6.6354 IR Inten -- 1.5015 8.8431 5.3418 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.07 0.03 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.02 -0.07 0.00 -0.00 0.01 27 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 28 6 0.00 -0.00 0.00 0.04 -0.00 0.03 -0.01 -0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.44 -0.09 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.35 -0.32 0.75 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.02 -0.24 0.77 0.00 0.02 -0.06 46 1 -0.00 -0.00 -0.00 -0.03 0.00 -0.02 -0.26 0.00 -0.18 47 1 -0.00 0.00 -0.00 -0.48 0.01 -0.33 0.07 -0.00 0.05 48 1 -0.00 -0.00 0.00 -0.00 -0.03 0.09 -0.03 -0.28 0.90 130 131 132 A A A Frequencies -- 3223.2147 3223.6821 3234.4044 Red. masses -- 1.0956 1.0895 1.0937 Frc consts -- 6.7064 6.6709 6.7410 IR Inten -- 10.0146 1.6128 1.6456 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.02 0.01 -0.07 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 -0.05 28 6 -0.06 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.31 0.15 -0.35 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.02 0.01 -0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.29 -0.13 0.81 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.02 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.02 -0.17 0.56 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.06 -0.00 0.04 -0.00 0.00 -0.00 0.78 -0.01 0.52 47 1 0.67 -0.01 0.45 -0.00 0.00 -0.00 -0.05 0.00 -0.03 48 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.09 0.30 133 134 135 A A A Frequencies -- 3236.4235 3240.5158 3271.2304 Red. masses -- 1.0936 1.0937 1.0967 Frc consts -- 6.7493 6.7669 6.9144 IR Inten -- 4.3952 0.6070 4.5475 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.05 0.02 -0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.01 0.00 -0.01 0.06 0.03 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.06 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.55 -0.27 0.60 0.07 0.03 -0.07 -0.00 -0.00 0.00 40 1 -0.06 -0.03 0.07 -0.62 -0.31 0.70 -0.00 -0.00 0.00 41 1 0.16 -0.07 0.46 -0.01 0.00 -0.02 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 0.07 -0.18 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.69 -0.68 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3280.2571 3280.5257 3574.8699 Red. masses -- 1.1005 1.0948 1.0675 Frc consts -- 6.9767 6.9416 8.0375 IR Inten -- 1.4257 4.5172 511.8410 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.04 0.03 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.05 0.01 -0.07 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.17 0.98 -0.10 39 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.38 -0.33 0.83 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.64 -0.06 0.76 -0.00 -0.00 0.00 44 1 -0.00 0.15 -0.15 0.00 -0.00 0.00 -0.00 0.01 -0.01 45 1 -0.00 -0.00 0.00 -0.00 -0.02 0.06 0.00 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6708.34651******************** X 0.99972 0.01850 -0.01471 Y -0.01217 0.93646 0.35057 Z 0.02026 -0.35029 0.93642 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01291 0.00298 0.00283 Rotational constants (GHZ): 0.26903 0.06207 0.05893 Zero-point vibrational energy 939712.8 (Joules/Mol) 224.59675 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.86 20.73 32.63 53.07 58.86 (Kelvin) 70.85 81.20 95.40 103.56 137.46 177.88 198.86 208.20 233.60 266.39 286.78 306.21 323.64 341.86 344.33 397.39 406.96 410.45 430.81 458.86 487.14 509.90 553.54 571.73 586.67 588.75 639.04 674.27 691.98 743.50 757.78 772.95 818.52 819.44 838.71 841.49 879.43 883.66 897.23 917.75 948.38 951.60 986.04 994.27 1015.22 1033.54 1057.88 1078.33 1096.91 1112.18 1117.53 1119.41 1198.85 1209.96 1220.03 1237.13 1251.12 1253.40 1298.63 1312.21 1322.43 1388.35 1402.41 1403.86 1409.75 1415.66 1434.10 1455.79 1479.69 1484.24 1490.41 1528.46 1543.30 1592.19 1608.47 1626.70 1645.69 1671.18 1682.55 1687.25 1720.67 1733.46 1766.59 1777.28 1787.84 1799.10 1818.61 1877.17 1887.38 1896.07 1919.43 1924.89 1936.05 1951.92 1958.12 1975.81 2010.62 2022.71 2030.16 2071.87 2087.07 2100.51 2141.69 2152.35 2156.08 2165.66 2173.83 2202.88 2238.60 2244.23 2248.40 2308.89 2359.87 2385.26 2397.46 3358.50 4411.87 4460.98 4466.66 4513.84 4551.44 4573.94 4616.41 4623.83 4637.49 4638.16 4653.59 4656.49 4662.38 4706.57 4719.56 4719.94 5143.44 Zero-point correction= 0.357918 (Hartree/Particle) Thermal correction to Energy= 0.384457 Thermal correction to Enthalpy= 0.385402 Thermal correction to Gibbs Free Energy= 0.297037 Sum of electronic and zero-point Energies= -1795.085897 Sum of electronic and thermal Energies= -1795.059357 Sum of electronic and thermal Enthalpies= -1795.058413 Sum of electronic and thermal Free Energies= -1795.146778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.251 101.844 185.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.033 Vibrational 239.473 95.882 104.831 Vibration 1 0.593 1.987 7.947 Vibration 2 0.593 1.986 7.286 Vibration 3 0.593 1.985 6.385 Vibration 4 0.594 1.982 5.420 Vibration 5 0.594 1.981 5.215 Vibration 6 0.595 1.978 4.848 Vibration 7 0.596 1.975 4.578 Vibration 8 0.598 1.970 4.260 Vibration 9 0.598 1.967 4.099 Vibration 10 0.603 1.952 3.543 Vibration 11 0.610 1.929 3.043 Vibration 12 0.614 1.915 2.828 Vibration 13 0.616 1.908 2.741 Vibration 14 0.622 1.889 2.522 Vibration 15 0.631 1.860 2.276 Vibration 16 0.637 1.841 2.139 Vibration 17 0.644 1.821 2.019 Vibration 18 0.650 1.803 1.919 Vibration 19 0.656 1.783 1.821 Vibration 20 0.657 1.780 1.808 Vibration 21 0.678 1.717 1.557 Vibration 22 0.682 1.705 1.516 Vibration 23 0.683 1.701 1.502 Vibration 24 0.692 1.675 1.420 Vibration 25 0.705 1.637 1.316 Vibration 26 0.719 1.598 1.219 Vibration 27 0.730 1.566 1.147 Vibration 28 0.754 1.503 1.021 Vibration 29 0.764 1.476 0.972 Vibration 30 0.772 1.453 0.935 Vibration 31 0.774 1.450 0.929 Vibration 32 0.804 1.374 0.814 Vibration 33 0.826 1.320 0.741 Vibration 34 0.837 1.292 0.708 Vibration 35 0.872 1.213 0.618 Vibration 36 0.882 1.191 0.595 Vibration 37 0.892 1.168 0.571 Vibration 38 0.925 1.099 0.506 Vibration 39 0.926 1.097 0.505 Vibration 40 0.940 1.068 0.480 Vibration 41 0.942 1.064 0.476 Vibration 42 0.970 1.008 0.431 Vibration 43 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.235847-136 -136.627370 -314.596146 Total V=0 0.100739D+29 28.003199 64.479748 Vib (Bot) 0.237321-152 -152.624664 -351.431276 Vib (Bot) 1 0.200668D+02 1.302479 2.999068 Vib (Bot) 2 0.143821D+02 1.157823 2.665986 Vib (Bot) 3 0.913367D+01 0.960645 2.211968 Vib (Bot) 4 0.561041D+01 0.748995 1.724624 Vib (Bot) 5 0.505721D+01 0.703911 1.620814 Vib (Bot) 6 0.419832D+01 0.623075 1.434684 Vib (Bot) 7 0.366048D+01 0.563539 1.297596 Vib (Bot) 8 0.311204D+01 0.493045 1.135278 Vib (Bot) 9 0.286461D+01 0.457066 1.052432 Vib (Bot) 10 0.214993D+01 0.332424 0.765434 Vib (Bot) 11 0.165153D+01 0.217888 0.501705 Vib (Bot) 12 0.147189D+01 0.167874 0.386545 Vib (Bot) 13 0.140337D+01 0.147171 0.338874 Vib (Bot) 14 0.124425D+01 0.094909 0.218536 Vib (Bot) 15 0.108286D+01 0.034574 0.079610 Vib (Bot) 16 0.100063D+01 0.000275 0.000634 Vib (Bot) 17 0.932166D+00 -0.030507 -0.070244 Vib (Bot) 18 0.877512D+00 -0.056747 -0.130664 Vib (Bot) 19 0.826148D+00 -0.082942 -0.190982 Vib (Bot) 20 0.819581D+00 -0.086408 -0.198962 Vib (Bot) 21 0.697490D+00 -0.156462 -0.360267 Vib (Bot) 22 0.678709D+00 -0.168316 -0.387562 Vib (Bot) 23 0.672058D+00 -0.172593 -0.397411 Vib (Bot) 24 0.635345D+00 -0.196991 -0.453588 Vib (Bot) 25 0.589806D+00 -0.229291 -0.527961 Vib (Bot) 26 0.548914D+00 -0.260496 -0.599814 Vib (Bot) 27 0.519107D+00 -0.284743 -0.655646 Vib (Bot) 28 0.468394D+00 -0.329389 -0.758446 Vib (Bot) 29 0.449397D+00 -0.347370 -0.799849 Vib (Bot) 30 0.434620D+00 -0.361890 -0.833283 Vib (Bot) 31 0.432614D+00 -0.363899 -0.837909 Vib (Bot) 32 0.387922D+00 -0.411255 -0.946950 Vib (Bot) 33 0.360335D+00 -0.443294 -1.020722 Vib (Bot) 34 0.347456D+00 -0.459100 -1.057116 Vib (Bot) 35 0.313284D+00 -0.504062 -1.160645 Vib (Bot) 36 0.304592D+00 -0.516282 -1.188784 Vib (Bot) 37 0.295684D+00 -0.529173 -1.218465 Vib (Bot) 38 0.270825D+00 -0.567311 -1.306283 Vib (Bot) 39 0.270350D+00 -0.568074 -1.308038 Vib (Bot) 40 0.260640D+00 -0.583960 -1.344616 Vib (Bot) 41 0.259273D+00 -0.586242 -1.349872 Vib (Bot) 42 0.241465D+00 -0.617146 -1.421030 Vib (Bot) 43 0.239573D+00 -0.620561 -1.428896 Vib (V=0) 0.101369D+13 12.005905 27.644618 Vib (V=0) 1 0.205731D+02 1.313299 3.023982 Vib (V=0) 2 0.148908D+02 1.172918 2.700744 Vib (V=0) 3 0.964735D+01 0.984408 2.266683 Vib (V=0) 4 0.613265D+01 0.787648 1.813627 Vib (V=0) 5 0.558186D+01 0.746779 1.719522 Vib (V=0) 6 0.472799D+01 0.674676 1.553499 Vib (V=0) 7 0.419448D+01 0.622678 1.433768 Vib (V=0) 8 0.365195D+01 0.562525 1.295261 Vib (V=0) 9 0.340792D+01 0.532489 1.226102 Vib (V=0) 10 0.270730D+01 0.432537 0.995953 Vib (V=0) 11 0.222556D+01 0.347440 0.800010 Vib (V=0) 12 0.205449D+01 0.312705 0.720029 Vib (V=0) 13 0.198978D+01 0.298805 0.688023 Vib (V=0) 14 0.184096D+01 0.265044 0.610286 Vib (V=0) 15 0.169273D+01 0.228587 0.526340 Vib (V=0) 16 0.161860D+01 0.209140 0.481562 Vib (V=0) 17 0.155780D+01 0.192511 0.443272 Vib (V=0) 18 0.150996D+01 0.178967 0.412086 Vib (V=0) 19 0.146567D+01 0.166036 0.382313 Vib (V=0) 20 0.146006D+01 0.164370 0.378477 Vib (V=0) 21 0.135819D+01 0.132961 0.306154 Vib (V=0) 22 0.134300D+01 0.128076 0.294905 Vib (V=0) 23 0.133765D+01 0.126343 0.290916 Vib (V=0) 24 0.130849D+01 0.116772 0.268877 Vib (V=0) 25 0.127322D+01 0.104904 0.241550 Vib (V=0) 26 0.124250D+01 0.094296 0.217126 Vib (V=0) 27 0.122074D+01 0.086625 0.199460 Vib (V=0) 28 0.118512D+01 0.073763 0.169846 Vib (V=0) 29 0.117228D+01 0.069031 0.158949 Vib (V=0) 30 0.116249D+01 0.065390 0.150565 Vib (V=0) 31 0.116118D+01 0.064898 0.149434 Vib (V=0) 32 0.113284D+01 0.054168 0.124726 Vib (V=0) 33 0.111631D+01 0.047786 0.110031 Vib (V=0) 34 0.110887D+01 0.044882 0.103344 Vib (V=0) 35 0.109004D+01 0.037442 0.086214 Vib (V=0) 36 0.108547D+01 0.035618 0.082014 Vib (V=0) 37 0.108089D+01 0.033780 0.077781 Vib (V=0) 38 0.106864D+01 0.028830 0.066382 Vib (V=0) 39 0.106841D+01 0.028738 0.066171 Vib (V=0) 40 0.106386D+01 0.026883 0.061900 Vib (V=0) 41 0.106323D+01 0.026625 0.061307 Vib (V=0) 42 0.105525D+01 0.023356 0.053780 Vib (V=0) 43 0.105443D+01 0.023019 0.053003 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.276663D+08 7.441950 17.135724 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000703 -0.000003348 -0.000002377 2 9 0.000000456 -0.000002891 -0.000000783 3 9 -0.000000060 0.000000841 -0.000000203 4 8 -0.000000256 0.000001568 0.000000639 5 7 -0.000000206 -0.000001266 0.000003241 6 7 0.000000220 -0.000000096 -0.000001527 7 7 -0.000000494 0.000000272 0.000004135 8 7 -0.000000470 -0.000001530 0.000005854 9 7 -0.000000447 0.000003486 0.000000017 10 6 -0.000000006 -0.000000046 0.000000088 11 6 0.000000259 -0.000000508 -0.000001867 12 6 0.000000036 -0.000001599 0.000001463 13 6 0.000000002 0.000000174 0.000000018 14 6 0.000000210 0.000001109 -0.000003154 15 6 0.000000338 -0.000001122 -0.000001807 16 6 0.000000174 -0.000001242 -0.000000427 17 6 -0.000000293 0.000001839 0.000000341 18 6 0.000000296 -0.000001056 -0.000001615 19 6 0.000000172 -0.000001057 -0.000000535 20 6 -0.000000302 0.000002081 0.000000318 21 6 -0.000000197 -0.000002319 0.000004280 22 6 0.000000584 -0.000002826 -0.000002129 23 6 -0.000000060 0.000000627 -0.000000135 24 6 0.000000155 -0.000000095 -0.000001295 25 6 -0.000000603 0.000000029 0.000005646 26 6 0.000000288 -0.000000946 -0.000001499 27 6 -0.000000129 0.000001711 -0.000000761 28 6 0.000000133 -0.000000031 -0.000001170 29 6 -0.000000276 0.000002640 -0.000000419 30 6 -0.000000159 0.000001770 -0.000000617 31 6 -0.000000294 0.000002731 -0.000000276 32 1 0.000000452 -0.000001626 -0.000002312 33 1 0.000000041 -0.000001655 0.000001560 34 1 0.000000246 -0.000002895 0.000001011 35 1 0.000000022 0.000002254 -0.000002721 36 1 0.000000164 0.000001529 -0.000003217 37 1 0.000000410 0.000000729 -0.000004507 38 1 -0.000000425 0.000001628 0.000001957 39 1 -0.000000446 0.000002959 0.000000701 40 1 0.000000374 -0.000002190 -0.000000860 41 1 -0.000000482 0.000003381 0.000000591 42 1 0.000000026 -0.000003623 0.000003845 43 1 0.000000720 -0.000003832 -0.000002335 44 1 -0.000000882 0.000001080 0.000006700 45 1 0.000000509 -0.000002340 -0.000001937 46 1 -0.000000235 0.000002378 -0.000000597 47 1 0.000000237 -0.000000711 -0.000001332 48 1 -0.000000504 0.000004035 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000001828 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000033 RMS 0.000000007 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00051 0.00230 0.00281 0.00337 0.00458 Eigenvalues --- 0.00594 0.00905 0.01089 0.01456 0.01508 Eigenvalues --- 0.01563 0.01646 0.01710 0.01746 0.01752 Eigenvalues --- 0.01858 0.01942 0.02205 0.02237 0.02312 Eigenvalues --- 0.02347 0.02401 0.02408 0.02485 0.02493 Eigenvalues --- 0.02684 0.02721 0.02848 0.02861 0.03353 Eigenvalues --- 0.03703 0.03727 0.03802 0.04234 0.04407 Eigenvalues --- 0.04562 0.04646 0.04775 0.04916 0.05225 Eigenvalues --- 0.05394 0.05787 0.06134 0.06576 0.07262 Eigenvalues --- 0.07625 0.08020 0.08239 0.08259 0.09655 Eigenvalues --- 0.10035 0.10711 0.11154 0.11263 0.11715 Eigenvalues --- 0.11848 0.11987 0.12029 0.12233 0.12406 Eigenvalues --- 0.12834 0.13581 0.14261 0.14807 0.15620 Eigenvalues --- 0.16286 0.17380 0.17541 0.17709 0.17904 Eigenvalues --- 0.18283 0.18563 0.18946 0.19149 0.19412 Eigenvalues --- 0.19631 0.20165 0.20501 0.20692 0.20888 Eigenvalues --- 0.21829 0.22720 0.23020 0.23243 0.24384 Eigenvalues --- 0.25783 0.26266 0.26511 0.27006 0.28412 Eigenvalues --- 0.28543 0.29346 0.29812 0.30890 0.31442 Eigenvalues --- 0.33698 0.34062 0.34196 0.34523 0.34630 Eigenvalues --- 0.34753 0.35273 0.35509 0.35895 0.36038 Eigenvalues --- 0.36386 0.36680 0.36748 0.36797 0.36878 Eigenvalues --- 0.37347 0.37430 0.37479 0.37720 0.38110 Eigenvalues --- 0.38129 0.38990 0.40052 0.41470 0.42297 Eigenvalues --- 0.42411 0.42867 0.43817 0.44449 0.45766 Eigenvalues --- 0.46203 0.46568 0.46988 0.47053 0.48224 Eigenvalues --- 0.49026 0.49801 0.51421 0.52588 0.53005 Eigenvalues --- 0.56655 0.60212 1.23339 Angle between quadratic step and forces= 79.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33803 0.00000 0.00000 0.00000 0.00000 3.33803 R2 3.25763 -0.00000 0.00000 -0.00000 -0.00000 3.25763 R3 2.57288 0.00000 0.00000 0.00000 0.00000 2.57288 R4 2.54978 -0.00000 0.00000 -0.00000 -0.00000 2.54978 R5 2.67580 0.00000 0.00000 -0.00000 -0.00000 2.67580 R6 1.84892 0.00000 0.00000 -0.00000 -0.00000 1.84892 R7 2.57539 0.00000 0.00000 0.00000 0.00000 2.57539 R8 2.75629 0.00000 0.00000 0.00000 0.00000 2.75629 R9 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R10 2.45674 0.00000 0.00000 0.00000 0.00000 2.45674 R11 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R12 2.50762 -0.00000 0.00000 -0.00000 -0.00000 2.50762 R13 2.50976 -0.00000 0.00000 -0.00000 -0.00000 2.50976 R14 2.56828 0.00000 0.00000 0.00000 0.00000 2.56828 R15 2.20059 -0.00000 0.00000 -0.00000 -0.00000 2.20059 R16 2.97107 0.00000 0.00000 0.00000 0.00000 2.97107 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85857 0.00000 0.00000 0.00000 0.00000 2.85857 R21 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R24 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06114 0.00000 0.00000 -0.00000 -0.00000 2.06114 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59823 -0.00000 0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62414 -0.00000 0.00000 -0.00000 -0.00000 2.62414 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65949 0.00000 0.00000 0.00000 0.00000 2.65949 R41 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62210 0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.62403 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R47 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R48 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65591 -0.00000 0.00000 -0.00000 -0.00000 2.65591 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70503 0.00000 0.00000 0.00000 0.00000 2.70503 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.87556 -0.00000 0.00000 -0.00000 -0.00000 1.87556 A3 2.10130 -0.00000 0.00000 0.00000 0.00000 2.10130 A4 1.90667 0.00000 0.00000 0.00000 0.00000 1.90667 A5 2.27507 -0.00000 0.00000 -0.00000 -0.00000 2.27507 A6 1.96256 -0.00000 0.00000 -0.00000 -0.00000 1.96256 A7 1.79290 -0.00000 0.00000 -0.00000 -0.00000 1.79290 A8 1.79309 -0.00000 0.00000 -0.00000 -0.00000 1.79309 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A14 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A15 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A16 1.97978 -0.00000 0.00000 -0.00000 -0.00000 1.97978 A17 1.85173 -0.00000 0.00000 -0.00000 -0.00000 1.85173 A18 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A19 1.89475 0.00000 0.00000 0.00000 0.00000 1.89475 A20 1.86903 0.00000 0.00000 -0.00000 -0.00000 1.86903 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88913 0.00000 0.00000 0.00000 0.00000 1.88913 A23 1.87308 -0.00000 0.00000 -0.00000 -0.00000 1.87308 A24 1.89731 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A25 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A26 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A27 2.14555 0.00000 0.00000 0.00000 0.00000 2.14555 A28 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91786 -0.00000 0.00000 0.00000 0.00000 1.91786 A33 1.89904 0.00000 0.00000 -0.00000 -0.00000 1.89904 A34 1.89554 0.00000 0.00000 -0.00000 -0.00000 1.89554 A35 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10638 0.00000 0.00000 -0.00000 -0.00000 2.10638 A38 2.19750 0.00000 0.00000 0.00000 0.00000 2.19750 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A41 2.16135 -0.00000 0.00000 -0.00000 -0.00000 2.16135 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 A44 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A45 1.99849 0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07738 -0.00000 0.00000 0.00000 0.00000 2.07738 A47 2.20731 0.00000 0.00000 0.00000 0.00000 2.20731 A48 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A49 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A50 2.12533 0.00000 0.00000 0.00000 0.00000 2.12533 A51 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A52 2.12071 -0.00000 0.00000 -0.00000 -0.00000 2.12071 A53 2.09524 -0.00000 0.00000 0.00000 0.00000 2.09524 A54 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A55 2.14360 0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21041 0.00000 0.00000 0.00000 0.00000 2.21041 A57 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10396 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09279 A78 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A79 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A81 2.08921 0.00000 0.00000 -0.00000 -0.00000 2.08921 A82 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A83 2.09762 -0.00000 0.00000 0.00000 0.00000 2.09762 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D2 3.11224 0.00000 0.00000 0.00000 0.00000 3.11224 D3 -0.00334 -0.00000 0.00000 0.00000 0.00000 -0.00334 D4 3.13686 0.00000 0.00000 0.00000 0.00000 3.13686 D5 -2.79948 0.00000 0.00000 -0.00000 -0.00000 -2.79948 D6 -0.72194 -0.00000 0.00000 -0.00000 -0.00000 -0.72194 D7 1.40230 -0.00000 0.00000 -0.00000 -0.00000 1.40230 D8 3.12286 -0.00000 0.00000 -0.00000 -0.00000 3.12286 D9 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D10 -0.98741 0.00000 0.00000 0.00000 0.00000 -0.98741 D11 1.10383 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0.00000 0.00000 1.11812 D48 -3.10279 0.00000 0.00000 -0.00000 -0.00000 -3.10279 D49 0.04313 0.00000 0.00000 -0.00000 -0.00000 0.04313 D50 1.12319 -0.00000 0.00000 -0.00000 -0.00000 1.12319 D51 -2.01408 -0.00000 0.00000 -0.00000 -0.00000 -2.01408 D52 -0.99276 0.00000 0.00000 -0.00000 -0.00000 -0.99276 D53 2.15315 0.00000 0.00000 -0.00000 -0.00000 2.15315 D54 1.12848 0.00000 0.00000 -0.00000 -0.00000 1.12848 D55 -0.97684 0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06312 0.00000 0.00000 -0.00000 -0.00000 -3.06312 D57 -1.08214 -0.00000 0.00000 -0.00000 -0.00000 -1.08214 D58 3.09572 0.00000 0.00000 -0.00000 -0.00000 3.09572 D59 1.00944 -0.00000 0.00000 -0.00000 -0.00000 1.00944 D60 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D61 1.05668 -0.00000 0.00000 -0.00000 -0.00000 1.05668 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96097 -0.00000 0.00000 -0.00000 -0.00000 1.96097 D64 -1.22152 -0.00000 0.00000 -0.00000 -0.00000 -1.22152 D65 -2.13095 -0.00000 0.00000 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-3.13930 D102 0.00580 -0.00000 0.00000 -0.00000 -0.00000 0.00580 D103 0.00179 0.00000 0.00000 -0.00000 -0.00000 0.00178 D104 -3.13630 0.00000 0.00000 -0.00000 -0.00000 -3.13630 D105 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D106 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D107 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D108 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D109 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D110 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D111 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13709 D112 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00279 D113 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D114 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D115 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D119 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D120 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D121 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D124 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 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=-3.925619D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7664 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7239 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3615 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3493 -DE/DX = 0.0 ! ! R5 R(4,10) 1.416 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3628 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4586 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3851 -DE/DX = 0.0 ! ! R12 R(7,25) 1.327 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3281 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3591 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1645 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5722 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5555 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5399 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5127 -DE/DX = 0.0 ! ! R21 R(11,32) 1.093 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3986 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4006 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3877 -DE/DX = 0.0 ! ! R30 R(17,20) 1.395 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3749 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4743 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3896 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3886 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0807 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4073 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4067 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3876 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0843 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3886 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0831 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4067 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4054 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4314 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2652 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4615 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3955 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2444 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3518 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.4461 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7256 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7363 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.177 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0964 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6072 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9713 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4569 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4728 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4751 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4331 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.0961 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9154 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.5613 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.0875 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9887 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2392 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3197 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7076 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2838 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2251 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9308 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8926 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1762 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.5101 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7132 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8852 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8067 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6062 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.258 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3696 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6865 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.9075 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2468 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9171 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8361 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2355 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0043 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7588 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5051 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0251 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4698 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2476 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.98 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7724 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4437 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5076 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0486 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5325 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8192 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6473 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4121 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5478 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.04 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5255 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4142 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0603 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7385 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6972 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5643 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7594 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6481 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.592 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9666 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3803 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6528 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9866 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.898 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1154 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9013 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1907 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9079 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8784 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2413 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8803 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7028 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1127 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1845 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9934 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9834 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3854 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3183 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.1912 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7291 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.3983 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.3641 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.3457 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.9268 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1293 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5742 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.2451 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.9845 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.2563 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.9244 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1539 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1444 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7995 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.076 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.2689 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4658 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.271 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3198 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6163 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3677 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8818 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3429 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9817 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4529 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8021 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.1686 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.544 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1734 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6371 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9245 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3581 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.825 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4624 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1798 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.7315 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.8132 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1453 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.9889 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.4664 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8657 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0596 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.6043 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.0636 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7766 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.471 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3538 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3986 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8812 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.3664 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6574 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9687 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5037 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.0021 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.3717 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8368 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8308 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5431 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9919 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.3551 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9878 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0949 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.5622 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.3476 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3095 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0918 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9661 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6714 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2707 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.986 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.44 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2456 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3285 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8377 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1705 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1057 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8861 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0626 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9847 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5042 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4179 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.021 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.9327 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9095 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0022 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.2604 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.7692 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.8119 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.1585 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9851 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.098 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0067 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9102 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9655 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1183 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1112 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.805 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8684 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.3324 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1023 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.6969 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8957 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0151 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0755 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9864 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0608 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9627 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7418 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1601 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0078 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9493 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9175 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0395 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.009 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9868 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8932 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0846 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0353 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9869 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9925 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.332914D+01 0.846182D+01 0.282256D+02 x -0.214664D+01 -0.545621D+01 -0.181999D+02 y -0.135137D+01 -0.343485D+01 -0.114574D+02 z 0.215613D+01 0.548033D+01 0.182804D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.374567D+03 0.555051D+02 0.617577D+02 aniso 0.282619D+03 0.418799D+02 0.465976D+02 xx 0.505700D+03 0.749370D+02 0.833786D+02 yx 0.517642D+02 0.767066D+01 0.853476D+01 yy 0.239985D+03 0.355621D+02 0.395682D+02 zx -0.415679D+02 -0.615973D+01 -0.685362D+01 zy -0.675068D+02 -0.100035D+02 -0.111304D+02 zz 0.378015D+03 0.560161D+02 0.623263D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.74791695 -1.28303991 3.58118441 9 -2.58921830 0.47164531 7.36705663 9 -11.35290522 -0.89241938 7.71566214 8 -2.88844320 -0.24926786 -0.70142041 7 -2.75028235 4.69526513 1.87495781 7 2.79125696 -2.01725160 -0.81383853 7 -3.87046590 4.94091327 -0.43101173 7 -5.12190733 8.09334546 2.17182158 7 9.92905823 -2.17809876 -13.35488841 6 -2.33614532 -0.00918958 1.90572808 6 -0.47274983 -2.21210677 2.61437643 6 -1.04580870 2.58891082 2.38011455 6 -4.76793767 -0.24521748 3.49557147 6 -1.52808101 -4.80116596 1.80750112 6 2.15879648 -1.86015262 1.55488920 6 -4.79417498 0.00349195 6.12661924 6 -7.10038386 -0.73865063 2.34615407 6 5.35898901 -1.67301086 -1.18761734 6 -6.95999426 -0.20073986 7.59114591 6 -9.33163487 -0.96193328 3.73203349 6 -3.52560973 6.58795021 3.39022076 6 6.71767185 -1.25224425 0.98671933 6 -9.21676063 -0.68495826 6.33898720 6 6.37394126 -1.78008388 -3.77993970 6 -5.27550061 6.99832266 -0.14623402 6 8.97726571 -1.55233886 -4.27360873 6 4.71607325 -2.11692455 -5.83048730 6 9.89919815 -1.65237751 -6.72624341 6 5.61670126 -2.22100558 -8.29292430 6 8.22080337 -1.98827060 -8.76021773 6 9.16265798 -2.09324233 -11.29381259 1 -0.30719227 -2.18217501 4.67301374 1 0.58126065 2.75905165 1.12296414 1 -0.41585822 2.76492429 4.33138636 1 -1.68145637 -4.91067159 -0.24500198 1 -3.39417000 -5.11837461 2.63229807 1 -0.26965674 -6.30591357 2.45567462 1 -3.52699096 1.38444742 -1.28599582 1 -7.14114877 -0.96250365 0.31214907 1 -6.88012322 0.01103376 9.62516401 1 -11.12478758 -1.34465452 2.81938220 1 -2.88497870 6.79545603 5.31825283 1 8.72042188 -0.93018592 1.20880506 1 -6.43441634 7.72368341 -1.66455383 1 10.30582978 -1.30024861 -2.73405038 1 2.71038207 -2.29294027 -5.46226281 1 11.90991592 -1.47539922 -7.07931315 1 4.31787549 -2.47990741 -9.85693243 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.332914D+01 0.846182D+01 0.282256D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.332914D+01 0.846182D+01 0.282256D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.374567D+03 0.555051D+02 0.617577D+02 aniso 0.282619D+03 0.418799D+02 0.465976D+02 xx 0.407361D+03 0.603647D+02 0.671648D+02 yx -0.247324D+01 -0.366496D+00 -0.407781D+00 yy 0.210669D+03 0.312180D+02 0.347347D+02 zx -0.590949D+02 -0.875696D+01 -0.974344D+01 zy 0.237346D+02 0.351711D+01 0.391332D+01 zz 0.505670D+03 0.749325D+02 0.833737D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\10-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7643880137,-1.779438 5675,2.5718137187\F,-3.5778068981,-1.1401999457,1.742697358\F,-7.04938 97596,-1.1280242302,-1.4211365575\O,-0.882506131,0.2747648807,-1.27951 75317\N,-2.1225954659,2.0645990959,0.7127225521\N,1.5516147781,-1.0205 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WALCOT - ODE TO PITT Job cpu time: 0 days 3 hours 43 minutes 5.8 seconds. Elapsed time: 0 days 0 hours 55 minutes 49.5 seconds. File lengths (MBytes): RWF= 1796 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 10 03:12:27 2023.