Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_chlorobenzene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-105858.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= 105860. 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=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 = 0.00924 SCF Done: E(RB3LYP) = -1795.44028823 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92572 -24.72684 -24.71749 -19.15294 -14.43796 Alpha occ. eigenvalues -- -14.37675 -14.34527 -14.34176 -14.33886 -10.29098 Alpha occ. eigenvalues -- -10.28769 -10.27757 -10.26672 -10.26584 -10.24875 Alpha occ. eigenvalues -- -10.24717 -10.24034 -10.23818 -10.23777 -10.23081 Alpha occ. eigenvalues -- -10.22394 -10.22072 -10.21702 -10.21582 -10.21311 Alpha occ. eigenvalues -- -10.20992 -10.20989 -10.20963 -10.20495 -10.20405 Alpha occ. eigenvalues -- -10.18207 -7.98688 -5.95066 -5.94710 -5.94428 Alpha occ. eigenvalues -- -1.23416 -1.23018 -1.09356 -1.03725 -0.97723 Alpha occ. eigenvalues -- -0.91821 -0.91303 -0.87995 -0.87854 -0.85670 Alpha occ. eigenvalues -- -0.82605 -0.80938 -0.79962 -0.77361 -0.76683 Alpha occ. eigenvalues -- -0.76632 -0.74752 -0.73050 -0.67535 -0.65891 Alpha occ. eigenvalues -- -0.64148 -0.64055 -0.63938 -0.62789 -0.61091 Alpha occ. eigenvalues -- -0.60320 -0.59123 -0.56705 -0.56172 -0.54916 Alpha occ. eigenvalues -- -0.54319 -0.53780 -0.52116 -0.51851 -0.50073 Alpha occ. eigenvalues -- -0.49694 -0.48691 -0.47876 -0.47691 -0.46814 Alpha occ. eigenvalues -- -0.46690 -0.45942 -0.45389 -0.44910 -0.44467 Alpha occ. eigenvalues -- -0.44014 -0.43744 -0.43505 -0.43233 -0.42712 Alpha occ. eigenvalues -- -0.41617 -0.40655 -0.40235 -0.39445 -0.39005 Alpha occ. eigenvalues -- -0.38014 -0.37691 -0.37265 -0.36898 -0.36796 Alpha occ. eigenvalues -- -0.36492 -0.36177 -0.36033 -0.35336 -0.35057 Alpha occ. eigenvalues -- -0.33614 -0.32861 -0.30598 -0.29969 -0.29560 Alpha occ. eigenvalues -- -0.29260 -0.28538 -0.27856 -0.27462 -0.27196 Alpha occ. eigenvalues -- -0.26615 -0.25217 -0.23125 Alpha virt. eigenvalues -- -0.06654 -0.03382 -0.01951 -0.01689 -0.01000 Alpha virt. eigenvalues -- -0.00759 0.00598 0.02992 0.03336 0.03866 Alpha virt. eigenvalues -- 0.07461 0.07984 0.09275 0.10028 0.10348 Alpha virt. eigenvalues -- 0.11710 0.11914 0.12130 0.12975 0.13827 Alpha virt. eigenvalues -- 0.13951 0.14254 0.14511 0.14750 0.15866 Alpha virt. eigenvalues -- 0.16342 0.16588 0.16887 0.17408 0.17594 Alpha virt. eigenvalues -- 0.18051 0.19029 0.19151 0.20097 0.20502 Alpha virt. eigenvalues -- 0.20701 0.21392 0.21835 0.22918 0.23623 Alpha virt. eigenvalues -- 0.24260 0.24599 0.25195 0.26120 0.26851 Alpha virt. eigenvalues -- 0.28284 0.29335 0.29502 0.30256 0.31370 Alpha virt. eigenvalues -- 0.32306 0.32556 0.33607 0.34468 0.35712 Alpha virt. eigenvalues -- 0.36566 0.37262 0.37751 0.39297 0.39705 Alpha virt. eigenvalues -- 0.42093 0.42797 0.43721 0.43948 0.47168 Alpha virt. eigenvalues -- 0.47789 0.48829 0.49193 0.49906 0.50618 Alpha virt. eigenvalues -- 0.51028 0.51480 0.51568 0.52173 0.53230 Alpha virt. eigenvalues -- 0.53301 0.53598 0.53803 0.54072 0.55292 Alpha virt. eigenvalues -- 0.55824 0.56156 0.56262 0.57131 0.57360 Alpha virt. eigenvalues -- 0.57698 0.57927 0.58217 0.58642 0.59289 Alpha virt. eigenvalues -- 0.59422 0.59743 0.60563 0.61149 0.61392 Alpha virt. eigenvalues -- 0.62371 0.63243 0.63635 0.64253 0.64434 Alpha virt. eigenvalues -- 0.64635 0.65004 0.65191 0.65410 0.66497 Alpha virt. eigenvalues -- 0.67238 0.68400 0.69782 0.69949 0.71173 Alpha virt. eigenvalues -- 0.71679 0.72516 0.73165 0.73587 0.74495 Alpha virt. eigenvalues -- 0.75746 0.76355 0.77157 0.77281 0.77687 Alpha virt. eigenvalues -- 0.78128 0.78557 0.78771 0.79419 0.79765 Alpha virt. eigenvalues -- 0.80328 0.80865 0.81349 0.81728 0.82299 Alpha virt. eigenvalues -- 0.82681 0.82969 0.83357 0.84333 0.84958 Alpha virt. eigenvalues -- 0.85743 0.86059 0.86595 0.86914 0.87141 Alpha virt. eigenvalues -- 0.87719 0.88176 0.88747 0.89190 0.90337 Alpha virt. eigenvalues -- 0.91391 0.92165 0.93019 0.93666 0.94210 Alpha virt. eigenvalues -- 0.94518 0.94939 0.96198 0.97051 0.97527 Alpha virt. eigenvalues -- 0.97846 0.98510 0.99274 1.00521 1.01168 Alpha virt. eigenvalues -- 1.02554 1.03921 1.04307 1.06032 1.07786 Alpha virt. eigenvalues -- 1.09664 1.10661 1.11434 1.12120 1.13055 Alpha virt. eigenvalues -- 1.13910 1.14322 1.15547 1.16120 1.16715 Alpha virt. eigenvalues -- 1.17774 1.18429 1.20036 1.20807 1.21182 Alpha virt. eigenvalues -- 1.21961 1.22520 1.24768 1.25564 1.26545 Alpha virt. eigenvalues -- 1.27064 1.27407 1.29514 1.29854 1.31342 Alpha virt. eigenvalues -- 1.31653 1.32954 1.33790 1.34701 1.35228 Alpha virt. eigenvalues -- 1.35432 1.36523 1.36732 1.37114 1.37344 Alpha virt. eigenvalues -- 1.37986 1.38261 1.38727 1.39842 1.40519 Alpha virt. eigenvalues -- 1.41642 1.42631 1.42992 1.43669 1.44703 Alpha virt. eigenvalues -- 1.45684 1.46642 1.47324 1.48157 1.49217 Alpha virt. eigenvalues -- 1.50491 1.51018 1.52447 1.52585 1.54394 Alpha virt. eigenvalues -- 1.55638 1.57433 1.58668 1.61824 1.62440 Alpha virt. eigenvalues -- 1.63868 1.65036 1.66909 1.67700 1.69602 Alpha virt. eigenvalues -- 1.71109 1.72018 1.73611 1.74318 1.74860 Alpha virt. eigenvalues -- 1.75514 1.75885 1.76880 1.77104 1.78379 Alpha virt. eigenvalues -- 1.79197 1.79731 1.80167 1.80859 1.81001 Alpha virt. eigenvalues -- 1.81308 1.82236 1.83843 1.84272 1.85032 Alpha virt. eigenvalues -- 1.85986 1.87199 1.88078 1.88854 1.89937 Alpha virt. eigenvalues -- 1.90718 1.91075 1.91293 1.92436 1.92523 Alpha virt. eigenvalues -- 1.93036 1.93357 1.93860 1.94647 1.95455 Alpha virt. eigenvalues -- 1.96292 1.96350 1.96948 1.97201 1.98884 Alpha virt. eigenvalues -- 1.99278 2.00056 2.01820 2.02535 2.04116 Alpha virt. eigenvalues -- 2.04547 2.05074 2.05533 2.06225 2.07202 Alpha virt. eigenvalues -- 2.07436 2.08662 2.09627 2.10187 2.10975 Alpha virt. eigenvalues -- 2.11348 2.12031 2.13502 2.14278 2.14992 Alpha virt. eigenvalues -- 2.16250 2.17055 2.18690 2.19941 2.21283 Alpha virt. eigenvalues -- 2.21983 2.23079 2.23711 2.24717 2.24888 Alpha virt. eigenvalues -- 2.26172 2.26369 2.26890 2.27257 2.29147 Alpha virt. eigenvalues -- 2.29272 2.30024 2.30230 2.31137 2.31949 Alpha virt. eigenvalues -- 2.33648 2.34277 2.34830 2.36244 2.37025 Alpha virt. eigenvalues -- 2.37748 2.38853 2.39565 2.39997 2.40439 Alpha virt. eigenvalues -- 2.41093 2.43164 2.44547 2.44976 2.45839 Alpha virt. eigenvalues -- 2.46957 2.47936 2.48150 2.49148 2.49343 Alpha virt. eigenvalues -- 2.49794 2.51482 2.52579 2.53177 2.54808 Alpha virt. eigenvalues -- 2.55891 2.56261 2.56868 2.57370 2.57791 Alpha virt. eigenvalues -- 2.58082 2.58905 2.59290 2.60126 2.60622 Alpha virt. eigenvalues -- 2.60958 2.63009 2.64023 2.64886 2.65228 Alpha virt. eigenvalues -- 2.66634 2.67630 2.67901 2.68349 2.68890 Alpha virt. eigenvalues -- 2.70770 2.71928 2.74119 2.74618 2.75116 Alpha virt. eigenvalues -- 2.76111 2.77653 2.78284 2.79088 2.81394 Alpha virt. eigenvalues -- 2.81974 2.83064 2.83264 2.85851 2.87832 Alpha virt. eigenvalues -- 2.88615 2.90281 2.90390 2.92472 2.93419 Alpha virt. eigenvalues -- 2.95055 2.96982 3.00093 3.02950 3.03931 Alpha virt. eigenvalues -- 3.05092 3.05504 3.07388 3.09072 3.11412 Alpha virt. eigenvalues -- 3.12415 3.17030 3.17785 3.18783 3.18993 Alpha virt. eigenvalues -- 3.22801 3.24690 3.25409 3.29621 3.30962 Alpha virt. eigenvalues -- 3.34416 3.35215 3.37904 3.39324 3.44567 Alpha virt. eigenvalues -- 3.45628 3.46396 3.46861 3.48599 3.50936 Alpha virt. eigenvalues -- 3.52992 3.54593 3.55660 3.76746 3.77464 Alpha virt. eigenvalues -- 3.82332 3.94556 4.00754 4.04127 4.04928 Alpha virt. eigenvalues -- 4.06939 4.08494 4.12200 4.13086 4.14044 Alpha virt. eigenvalues -- 4.14798 4.17386 4.20400 4.26524 4.30002 Alpha virt. eigenvalues -- 4.33453 4.35497 4.39499 4.41341 4.41552 Alpha virt. eigenvalues -- 4.42490 4.46377 4.51094 4.56827 4.62256 Alpha virt. eigenvalues -- 4.62529 4.73910 4.83807 4.89318 5.27937 Alpha virt. eigenvalues -- 5.62950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.401328 -0.000063 -0.000000 -0.000027 0.000014 -0.083335 2 F -0.000063 9.106512 -0.000001 0.000014 -0.000463 -0.000000 3 F -0.000000 -0.000001 9.080203 0.000000 -0.000000 -0.000000 4 O -0.000027 0.000014 0.000000 8.225742 -0.005091 0.003577 5 N 0.000014 -0.000463 -0.000000 -0.005091 6.706919 0.000013 6 N -0.083335 -0.000000 -0.000000 0.003577 0.000013 6.908720 7 N -0.000001 -0.000003 -0.000000 -0.017091 0.259711 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000015 -0.073847 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001348 0.000721 0.000000 0.219670 -0.035129 -0.003000 11 C -0.061039 -0.006298 -0.000000 -0.059639 0.003367 -0.060094 12 C 0.002147 -0.004037 -0.000000 -0.040895 0.239491 -0.004011 13 C -0.000148 -0.057563 0.000029 -0.050941 -0.006458 0.000069 14 C 0.003040 0.000090 -0.000000 -0.004086 -0.000070 -0.006771 15 C 0.281148 -0.000025 0.000000 -0.003338 0.000307 0.437793 16 C -0.000075 0.270085 0.003300 0.003028 -0.000369 -0.000000 17 C 0.000004 0.002905 0.003100 -0.007778 0.000941 0.000001 18 C -0.076830 -0.000000 -0.000000 0.000305 -0.000004 0.406290 19 C -0.000001 -0.037400 -0.038021 -0.000054 -0.000037 0.000000 20 C -0.000000 -0.000011 -0.041612 0.000890 0.000001 0.000000 21 C -0.000001 0.000041 0.000000 -0.000208 0.386502 -0.000000 22 C 0.307846 0.000000 0.000000 -0.000010 -0.000000 -0.108128 23 C -0.000000 0.002473 0.291971 -0.000013 0.000010 0.000000 24 C 0.004106 -0.000000 0.000000 0.000015 -0.000000 -0.063044 25 C 0.000000 -0.000000 0.000000 0.000265 -0.101078 -0.000000 26 C 0.000277 0.000000 0.000000 0.000000 0.000000 0.005100 27 C 0.000137 -0.000000 0.000000 -0.000074 0.000000 -0.010601 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 0.000811 30 C -0.000001 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 -0.001182 0.014168 0.000000 0.003270 -0.000010 0.004025 33 H -0.001042 0.000156 0.000000 -0.000442 -0.036421 0.002901 34 H 0.001507 0.013704 0.000000 0.003492 -0.032760 0.000165 35 H 0.000261 -0.000002 -0.000000 0.008236 -0.000002 0.007321 36 H -0.000197 0.000004 0.000000 -0.000353 -0.000001 0.000283 37 H 0.001320 -0.000000 0.000000 0.000222 0.000001 -0.000354 38 H 0.000015 0.000001 0.000000 0.282120 -0.008238 0.000030 39 H 0.000000 -0.000020 -0.000022 0.021968 0.000048 -0.000000 40 H 0.000000 -0.000509 -0.001740 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001079 0.000003 -0.000001 0.000000 42 H -0.000000 0.000347 0.000000 0.000002 -0.043005 -0.000000 43 H -0.031032 0.000000 -0.000000 -0.000000 0.000000 0.004550 44 H 0.000000 -0.000000 0.000000 0.000004 0.005268 -0.000000 45 H -0.000031 0.000000 0.000000 0.000000 -0.000000 -0.000011 46 H 0.000149 -0.000000 -0.000000 0.000338 -0.000000 0.019101 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 -0.001348 -0.061039 0.002147 2 F -0.000003 0.000002 0.000000 0.000721 -0.006298 -0.004037 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017091 -0.000015 -0.000000 0.219670 -0.059639 -0.040895 5 N 0.259711 -0.073847 0.000000 -0.035129 0.003367 0.239491 6 N 0.000003 0.000000 -0.000000 -0.003000 -0.060094 -0.004011 7 N 6.828239 -0.059879 -0.000000 -0.000389 -0.000014 -0.054141 8 N -0.059879 6.735670 0.000000 -0.000165 0.000001 0.005115 9 N -0.000000 0.000000 6.727555 -0.000000 0.000000 0.000000 10 C -0.000389 -0.000165 -0.000000 4.918554 0.344551 0.331211 11 C -0.000014 0.000001 0.000000 0.344551 5.087752 -0.046743 12 C -0.054141 0.005115 0.000000 0.331211 -0.046743 5.020573 13 C -0.000819 -0.000325 -0.000000 0.277506 -0.059808 -0.060625 14 C -0.000001 -0.000000 -0.000000 -0.038003 0.360814 0.004761 15 C -0.000016 -0.000000 0.000000 -0.033527 0.321610 -0.007945 16 C -0.000024 -0.000042 0.000000 -0.051716 -0.000502 -0.005134 17 C 0.000603 -0.000069 -0.000000 -0.040874 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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 -0.000024 -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 -0.000137 -0.000000 -0.000000 0.000000 0.000000 43 H 0.513189 -0.000000 0.002176 -0.000012 -0.000001 0.000000 44 H -0.000000 0.541487 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002176 -0.000000 0.591854 -0.000148 -0.005205 0.000016 46 H -0.000012 -0.000000 -0.000148 0.571019 0.000015 -0.005105 47 H -0.000001 0.000000 -0.005205 0.000015 0.574350 -0.000152 48 H 0.000000 0.000000 0.000016 -0.005105 -0.000152 0.575276 Mulliken charges: 1 1 S 0.253039 2 F -0.304828 3 F -0.296129 4 O -0.583104 5 N -0.259609 6 N -0.461280 7 N -0.321994 8 N -0.489023 9 N -0.523651 10 C 0.249015 11 C -0.097725 12 C -0.073990 13 C 0.030735 14 C -0.312017 15 C 0.063937 16 C 0.316775 17 C -0.127538 18 C 0.258402 19 C -0.194072 20 C -0.143977 21 C 0.284177 22 C -0.340349 23 C 0.357092 24 C 0.094980 25 C 0.230320 26 C -0.134136 27 C -0.122939 28 C -0.093224 29 C -0.087874 30 C 0.095428 31 C 0.251091 32 H 0.122991 33 H 0.164610 34 H 0.151075 35 H 0.138356 36 H 0.115817 37 H 0.114590 38 H 0.334317 39 H 0.123202 40 H 0.134567 41 H 0.122496 42 H 0.161206 43 H 0.161606 44 H 0.139142 45 H 0.114260 46 H 0.127928 47 H 0.128435 48 H 0.127868 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.253039 2 F -0.304828 3 F -0.296129 4 O -0.248788 5 N -0.259609 6 N -0.461280 7 N -0.321994 8 N -0.489023 9 N -0.523651 10 C 0.249015 11 C 0.025265 12 C 0.241696 13 C 0.030735 14 C 0.056746 15 C 0.063937 16 C 0.316775 17 C -0.004336 18 C 0.258402 19 C -0.059505 20 C -0.021481 21 C 0.445383 22 C -0.178743 23 C 0.357092 24 C 0.094980 25 C 0.369462 26 C -0.019876 27 C 0.004989 28 C 0.035212 29 C 0.039994 30 C 0.095428 31 C 0.251091 Electronic spatial extent (au): = 17491.5848 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1280 Y= -3.3104 Z= 4.9387 Tot= 7.8515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.5257 YY= -190.4981 ZZ= -167.9860 XY= -6.3973 XZ= 25.0131 YZ= -5.3723 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8558 YY= 12.1718 ZZ= 34.6840 XY= -6.3973 XZ= 25.0131 YZ= -5.3723 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -602.4330 YYY= 8.1423 ZZZ= -41.5266 XYY= 11.9981 XXY= -146.4848 XXZ= 214.8147 XZZ= -27.9409 YZZ= 15.0097 YYZ= -36.6269 XYZ= 23.4202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25454.2626 YYYY= -3112.3010 ZZZZ= -1953.9783 XXXY= -846.0583 XXXZ= 1572.8277 YYYX= 325.3275 YYYZ= 59.6878 ZZZX= 14.5559 ZZZY= 168.8078 XXYY= -3919.1674 XXZZ= -3391.6414 YYZZ= -829.1519 XXYZ= 115.4765 YYXZ= 55.5306 ZZXY= -57.6634 N-N= 3.079373168151D+03 E-N=-1.035964125246D+04 KE= 1.781586208471D+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 0.000921142 0.000480294 -0.001106033 2 9 -0.000294981 -0.000090755 -0.001154770 3 9 -0.001970865 -0.000272272 -0.000507429 4 8 0.001228730 0.001118974 -0.001608727 5 7 -0.001513286 0.000966858 0.000807405 6 7 0.000647361 0.000366716 -0.001420752 7 7 -0.000615551 0.001071712 0.000253020 8 7 -0.000164909 0.001018689 -0.000892943 9 7 0.001048208 0.000379141 -0.000489418 10 6 -0.001221965 -0.000680947 0.001899433 11 6 -0.000392235 -0.000007262 0.000389354 12 6 0.000079415 -0.000969651 0.000625604 13 6 0.000218445 0.000093909 -0.000437663 14 6 -0.000208233 -0.000077510 0.000390737 15 6 -0.001433276 -0.000714499 0.001806375 16 6 0.000267516 -0.000244428 0.001363984 17 6 0.000446741 -0.000011775 0.000233843 18 6 0.000222284 -0.000058947 0.000569271 19 6 -0.000551264 -0.000080466 -0.000024134 20 6 -0.000819404 0.000037351 -0.000663143 21 6 0.001170527 -0.003509429 0.002068051 22 6 0.000048967 -0.000182829 0.000133983 23 6 0.002945862 0.000359607 0.000873165 24 6 -0.000514755 -0.000068132 0.000186765 25 6 0.001013340 0.000998322 -0.002360882 26 6 0.000440802 -0.000330333 0.001012707 27 6 0.000356445 0.000106824 -0.000166433 28 6 0.001007658 -0.000065680 0.000677004 29 6 -0.000215317 0.000551686 -0.001714605 30 6 -0.000227968 -0.000094346 0.000139217 31 6 -0.001848227 -0.000606277 0.000719343 32 1 0.000318531 0.000052549 -0.000427846 33 1 -0.000300887 0.000298163 0.000348821 34 1 0.000306014 0.000259829 -0.000271328 35 1 -0.000013174 -0.000416172 -0.000343244 36 1 0.000110240 -0.000028986 -0.000012033 37 1 -0.000089415 0.000119547 -0.000031708 38 1 -0.000651500 -0.000073451 -0.000215580 39 1 -0.000511006 0.000104420 -0.000280114 40 1 0.000076548 -0.000006587 0.000165275 41 1 0.000242417 0.000052149 -0.000156708 42 1 0.000265264 -0.000064035 -0.000051396 43 1 -0.000028014 -0.000068746 0.000169125 44 1 0.000074911 0.000047217 -0.000219811 45 1 0.000172456 0.000198277 -0.000288632 46 1 0.000627366 0.000266419 -0.000324687 47 1 -0.000331020 -0.000167467 0.000327185 48 1 -0.000339941 -0.000057669 0.000010350 ------------------------------------------------------------------- Cartesian Forces: Max 0.003509429 RMS 0.000797992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002914953 RMS 0.000506807 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=-5.10337618D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07764168 RMS(Int)= 0.00197157 Iteration 2 RMS(Cart)= 0.00357580 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00075 0.00000 -0.00256 -0.00256 3.34253 R2 3.26271 -0.00075 0.00000 -0.00263 -0.00263 3.26008 R3 2.57759 -0.00117 0.00000 -0.00223 -0.00223 2.57535 R4 2.54268 0.00205 0.00000 0.00366 0.00366 2.54634 R5 2.66779 0.00210 0.00000 0.00481 0.00481 2.67260 R6 1.84799 0.00004 0.00000 0.00008 0.00008 1.84808 R7 2.57324 0.00138 0.00000 0.00234 0.00235 2.57559 R8 2.75199 0.00043 0.00000 0.00116 0.00116 2.75314 R9 2.55070 -0.00180 0.00000 -0.00336 -0.00336 2.54733 R10 2.45109 0.00193 0.00000 0.00301 0.00302 2.45411 R11 2.61489 0.00125 0.00000 0.00274 0.00273 2.61762 R12 2.50900 -0.00075 0.00000 -0.00129 -0.00129 2.50771 R13 2.50273 0.00291 0.00000 0.00497 0.00496 2.50769 R14 2.56601 0.00115 0.00000 0.00237 0.00237 2.56838 R15 2.19914 0.00122 0.00000 0.00097 0.00097 2.20011 R16 2.97246 0.00055 0.00000 0.00212 0.00212 2.97458 R17 2.93909 0.00033 0.00000 0.00121 0.00121 2.94030 R18 2.91495 0.00008 0.00000 0.00028 0.00028 2.91523 R19 2.90944 0.00023 0.00000 0.00082 0.00082 2.91026 R20 2.85632 0.00060 0.00000 0.00191 0.00191 2.85823 R21 2.06770 -0.00051 0.00000 -0.00148 -0.00148 2.06623 R22 2.06366 -0.00020 0.00000 -0.00056 -0.00056 2.06309 R23 2.05889 -0.00044 0.00000 -0.00126 -0.00126 2.05763 R24 2.64102 0.00030 0.00000 0.00066 0.00066 2.64168 R25 2.64636 0.00044 0.00000 0.00100 0.00100 2.64736 R26 2.06043 0.00007 0.00000 0.00021 0.00021 2.06064 R27 2.06510 -0.00009 0.00000 -0.00026 -0.00026 2.06483 R28 2.06632 -0.00015 0.00000 -0.00043 -0.00043 2.06589 R29 2.62193 0.00001 0.00000 -0.00000 -0.00000 2.62193 R30 2.63489 0.00013 0.00000 0.00029 0.00029 2.63519 R31 2.04710 -0.00010 0.00000 -0.00029 -0.00029 2.04681 R32 2.59785 -0.00015 0.00000 -0.00042 -0.00042 2.59743 R33 2.78599 0.00015 0.00000 0.00042 0.00042 2.78641 R34 2.62685 -0.00004 0.00000 -0.00011 -0.00011 2.62674 R35 2.04646 0.00007 0.00000 0.00021 0.00021 2.04667 R36 2.62501 0.00001 0.00000 0.00001 0.00001 2.62503 R37 2.04818 0.00007 0.00000 0.00020 0.00020 2.04838 R38 2.04283 -0.00013 0.00000 -0.00035 -0.00035 2.04248 R39 2.04052 0.00012 0.00000 0.00032 0.00032 2.04085 R40 2.65668 0.00083 0.00000 0.00185 0.00185 2.65854 R41 2.65658 0.00106 0.00000 0.00236 0.00236 2.65894 R42 2.04273 0.00019 0.00000 0.00053 0.00053 2.04326 R43 2.62246 -0.00026 0.00000 -0.00054 -0.00054 2.62192 R44 2.05053 -0.00034 0.00000 -0.00096 -0.00096 2.04957 R45 2.62445 -0.00041 0.00000 -0.00087 -0.00087 2.62358 R46 2.04773 -0.00035 0.00000 -0.00098 -0.00098 2.04675 R47 2.65648 0.00082 0.00000 0.00184 0.00184 2.65832 R48 2.04966 -0.00010 0.00000 -0.00027 -0.00027 2.04939 R49 2.65456 0.00054 0.00000 0.00121 0.00121 2.65577 R50 2.04987 -0.00004 0.00000 -0.00011 -0.00011 2.04975 R51 2.70765 -0.00085 0.00000 -0.00210 -0.00210 2.70555 A1 1.55421 0.00090 0.00000 0.00280 0.00280 1.55702 A2 1.88035 -0.00034 0.00000 -0.00214 -0.00214 1.87821 A3 2.09895 -0.00026 0.00000 -0.00074 -0.00074 2.09821 A4 1.90495 0.00047 0.00000 0.00144 0.00144 1.90639 A5 2.27888 -0.00022 0.00000 -0.00057 -0.00058 2.27830 A6 1.96577 -0.00055 0.00000 -0.00111 -0.00111 1.96466 A7 1.79023 0.00121 0.00000 0.00414 0.00414 1.79437 A8 1.79080 0.00100 0.00000 0.00559 0.00558 1.79638 A9 1.87027 0.00060 0.00000 0.00535 0.00535 1.87562 A10 1.90410 -0.00021 0.00000 -0.00118 -0.00119 1.90291 A11 1.93188 -0.00036 0.00000 -0.00377 -0.00377 1.92810 A12 1.91944 -0.00018 0.00000 0.00007 0.00007 1.91951 A13 1.90703 -0.00024 0.00000 -0.00145 -0.00145 1.90558 A14 1.93022 0.00040 0.00000 0.00111 0.00111 1.93133 A15 1.94117 0.00028 0.00000 0.00373 0.00371 1.94487 A16 1.97544 0.00023 0.00000 0.00474 0.00472 1.98016 A17 1.85296 -0.00015 0.00000 -0.00304 -0.00303 1.84994 A18 1.91660 -0.00009 0.00000 0.00220 0.00217 1.91877 A19 1.90259 -0.00028 0.00000 -0.00638 -0.00638 1.89621 A20 1.87154 -0.00002 0.00000 -0.00217 -0.00217 1.86938 A21 1.95486 -0.00038 0.00000 -0.00150 -0.00150 1.95335 A22 1.89171 -0.00036 0.00000 -0.00522 -0.00522 1.88649 A23 1.87492 0.00028 0.00000 0.00285 0.00285 1.87777 A24 1.89069 0.00048 0.00000 0.00271 0.00271 1.89339 A25 1.94157 0.00016 0.00000 0.00270 0.00269 1.94426 A26 1.90925 -0.00022 0.00000 -0.00183 -0.00183 1.90742 A27 2.14895 -0.00036 0.00000 -0.00152 -0.00152 2.14742 A28 2.10690 0.00036 0.00000 0.00138 0.00138 2.10828 A29 2.02730 0.00000 0.00000 0.00013 0.00013 2.02743 A30 1.91999 0.00080 0.00000 0.00560 0.00560 1.92559 A31 1.93281 -0.00003 0.00000 -0.00042 -0.00042 1.93239 A32 1.91992 -0.00017 0.00000 -0.00146 -0.00146 1.91846 A33 1.90125 -0.00031 0.00000 -0.00115 -0.00115 1.90010 A34 1.89792 -0.00027 0.00000 -0.00128 -0.00128 1.89664 A35 1.89130 -0.00003 0.00000 -0.00142 -0.00142 1.88988 A36 1.97900 -0.00046 0.00000 -0.00139 -0.00139 1.97761 A37 2.10844 -0.00012 0.00000 -0.00082 -0.00083 2.10762 A38 2.19537 0.00058 0.00000 0.00199 0.00198 2.19734 A39 2.08094 0.00000 0.00000 -0.00001 -0.00002 2.08092 A40 2.04026 0.00002 0.00000 0.00006 0.00005 2.04031 A41 2.16199 -0.00002 0.00000 -0.00004 -0.00004 2.16194 A42 2.13277 0.00005 0.00000 0.00036 0.00036 2.13312 A43 2.05302 0.00056 0.00000 0.00344 0.00343 2.05646 A44 2.09736 -0.00060 0.00000 -0.00376 -0.00377 2.09360 A45 1.99731 0.00018 0.00000 0.00078 0.00077 1.99808 A46 2.07256 0.00110 0.00000 0.00437 0.00437 2.07693 A47 2.21331 -0.00128 0.00000 -0.00514 -0.00514 2.20817 A48 2.04788 -0.00022 0.00000 -0.00103 -0.00103 2.04685 A49 2.11256 -0.00006 0.00000 -0.00054 -0.00054 2.11201 A50 2.12275 0.00028 0.00000 0.00158 0.00158 2.12432 A51 2.06996 -0.00038 0.00000 -0.00166 -0.00166 2.06830 A52 2.12265 -0.00010 0.00000 -0.00098 -0.00098 2.12167 A53 2.09058 0.00048 0.00000 0.00264 0.00264 2.09322 A54 1.93194 -0.00110 0.00000 -0.00452 -0.00452 1.92741 A55 2.14314 0.00033 0.00000 0.00089 0.00089 2.14404 A56 2.20809 0.00077 0.00000 0.00363 0.00363 2.21172 A57 1.92847 -0.00007 0.00000 -0.00109 -0.00109 1.92738 A58 2.10588 -0.00011 0.00000 -0.00037 -0.00037 2.10551 A59 2.24883 0.00018 0.00000 0.00145 0.00145 2.25028 A60 2.07020 -0.00018 0.00000 -0.00072 -0.00072 2.06948 A61 2.08652 -0.00039 0.00000 -0.00152 -0.00152 2.08500 A62 2.12646 0.00057 0.00000 0.00224 0.00224 2.12871 A63 2.12836 -0.00104 0.00000 -0.00418 -0.00418 2.12418 A64 2.08484 0.00095 0.00000 0.00376 0.00376 2.08861 A65 2.06998 0.00009 0.00000 0.00042 0.00042 2.07040 A66 2.00683 -0.00158 0.00000 -0.00663 -0.00663 2.00020 A67 2.12226 0.00065 0.00000 0.00241 0.00241 2.12467 A68 2.15409 0.00094 0.00000 0.00421 0.00421 2.15830 A69 2.11130 -0.00012 0.00000 -0.00043 -0.00043 2.11087 A70 2.09860 0.00025 0.00000 0.00138 0.00138 2.09998 A71 2.07326 -0.00013 0.00000 -0.00095 -0.00095 2.07231 A72 2.10886 0.00031 0.00000 0.00143 0.00143 2.11029 A73 2.07053 0.00053 0.00000 0.00354 0.00354 2.07407 A74 2.10380 -0.00084 0.00000 -0.00498 -0.00498 2.09882 A75 2.09464 -0.00044 0.00000 -0.00185 -0.00185 2.09279 A76 2.10087 -0.00028 0.00000 -0.00218 -0.00218 2.09869 A77 2.08767 0.00072 0.00000 0.00403 0.00403 2.09170 A78 2.09664 -0.00080 0.00000 -0.00353 -0.00353 2.09311 A79 2.09945 0.00005 0.00000 -0.00042 -0.00042 2.09903 A80 2.08709 0.00075 0.00000 0.00395 0.00395 2.09104 A81 2.08494 0.00096 0.00000 0.00396 0.00396 2.08890 A82 2.09717 -0.00030 0.00000 -0.00124 -0.00124 2.09592 A83 2.10107 -0.00067 0.00000 -0.00272 -0.00272 2.09836 A84 3.14026 0.00002 0.00000 0.00144 0.00144 3.14170 A85 3.14118 -0.00001 0.00000 -0.00070 -0.00070 3.14047 D1 0.00610 -0.00002 0.00000 0.00002 0.00002 0.00612 D2 3.11992 -0.00010 0.00000 -0.00788 -0.00786 3.11206 D3 -0.00433 0.00004 0.00000 0.00188 0.00188 -0.00245 D4 3.13310 0.00001 0.00000 0.00045 0.00045 3.13355 D5 -2.77069 -0.00044 0.00000 -0.02556 -0.02556 -2.79625 D6 -0.69324 -0.00043 0.00000 -0.02308 -0.02308 -0.71632 D7 1.43453 -0.00030 0.00000 -0.02491 -0.02490 1.40963 D8 3.11496 -0.00003 0.00000 -0.00047 -0.00048 3.11448 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0.00000 -0.00285 -0.00285 3.14095 D28 -0.00763 -0.00001 0.00000 -0.00064 -0.00064 -0.00827 D29 3.13933 -0.00000 0.00000 0.00018 0.00018 3.13952 D30 -0.89329 -0.00022 0.00000 -0.04396 -0.04397 -0.93726 D31 1.27412 0.00005 0.00000 -0.03452 -0.03451 1.23961 D32 -2.96063 0.00006 0.00000 -0.03649 -0.03649 -2.99712 D33 -2.96082 -0.00022 0.00000 -0.04569 -0.04570 -3.00652 D34 -0.79341 0.00005 0.00000 -0.03625 -0.03624 -0.82965 D35 1.25503 0.00006 0.00000 -0.03822 -0.03822 1.21681 D36 1.20062 -0.00044 0.00000 -0.04618 -0.04619 1.15444 D37 -2.91515 -0.00017 0.00000 -0.03674 -0.03674 -2.95188 D38 -0.86671 -0.00016 0.00000 -0.03871 -0.03871 -0.90542 D39 1.16368 -0.00061 0.00000 -0.05650 -0.05650 1.10718 D40 -0.92181 -0.00025 0.00000 -0.05088 -0.05088 -0.97270 D41 -3.02090 -0.00039 0.00000 -0.05202 -0.05202 -3.07292 D42 -3.07293 -0.00011 0.00000 -0.05068 -0.05069 -3.12362 D43 1.12476 0.00025 0.00000 -0.04507 -0.04507 1.07970 D44 -0.97433 0.00011 0.00000 -0.04620 -0.04620 -1.02053 D45 -0.96509 -0.00027 0.00000 -0.05173 -0.05173 -1.01682 D46 -3.05058 0.00008 0.00000 -0.04611 -0.04611 -3.09669 D47 1.13351 -0.00006 0.00000 -0.04724 -0.04725 1.08627 D48 -3.08044 -0.00007 0.00000 -0.09173 -0.09173 3.11102 D49 0.07059 -0.00005 0.00000 -0.09009 -0.09009 -0.01950 D50 1.14713 -0.00044 0.00000 -0.09514 -0.09514 1.05199 D51 -1.98502 -0.00042 0.00000 -0.09350 -0.09350 -2.07852 D52 -0.96807 -0.00031 0.00000 -0.09499 -0.09499 -1.06306 D53 2.18296 -0.00029 0.00000 -0.09335 -0.09335 2.08961 D54 1.12279 0.00024 0.00000 0.01114 0.01115 1.13394 D55 -0.97986 0.00013 0.00000 0.00919 0.00919 -0.97067 D56 -3.07008 0.00030 0.00000 0.01216 0.01216 -3.05792 D57 -1.07757 -0.00019 0.00000 0.00065 0.00064 -1.07693 D58 3.10296 -0.00030 0.00000 -0.00131 -0.00131 3.10164 D59 1.01274 -0.00013 0.00000 0.00166 0.00166 1.01440 D60 -3.12317 0.00005 0.00000 0.00572 0.00572 -3.11745 D61 1.05736 -0.00006 0.00000 0.00377 0.00377 1.06113 D62 -1.03285 0.00010 0.00000 0.00674 0.00674 -1.02612 D63 1.96571 -0.00011 0.00000 0.00142 0.00142 1.96713 D64 -1.20730 -0.00023 0.00000 -0.00758 -0.00759 -1.21489 D65 -2.13671 0.00035 0.00000 0.01153 0.01153 -2.12518 D66 0.97346 0.00024 0.00000 0.00253 0.00253 0.97599 D67 -0.07181 -0.00004 0.00000 0.00385 0.00385 -0.06796 D68 3.03836 -0.00016 0.00000 -0.00515 -0.00515 3.03321 D69 0.00419 -0.00016 0.00000 -0.00661 -0.00662 -0.00243 D70 -3.13735 -0.00002 0.00000 -0.00037 -0.00037 -3.13773 D71 3.13674 -0.00018 0.00000 -0.00818 -0.00818 3.12856 D72 -0.00480 -0.00004 0.00000 -0.00194 -0.00194 -0.00674 D73 3.13683 0.00002 0.00000 0.00089 0.00089 3.13772 D74 0.00360 -0.00007 0.00000 -0.00353 -0.00353 0.00007 D75 0.00404 0.00005 0.00000 0.00243 0.00243 0.00647 D76 -3.12918 -0.00005 0.00000 -0.00199 -0.00199 -3.13117 D77 -3.13952 0.00015 0.00000 0.00656 0.00656 -3.13296 D78 0.00239 0.00012 0.00000 0.00535 0.00535 0.00774 D79 0.00202 0.00001 0.00000 0.00045 0.00045 0.00248 D80 -3.13925 -0.00002 0.00000 -0.00075 -0.00075 -3.14001 D81 -0.00065 -0.00003 0.00000 -0.00146 -0.00146 -0.00211 D82 3.14141 -0.00003 0.00000 -0.00133 -0.00133 3.14008 D83 3.13237 0.00007 0.00000 0.00309 0.00309 3.13546 D84 -0.00876 0.00007 0.00000 0.00322 0.00322 -0.00554 D85 0.00202 -0.00006 0.00000 -0.00341 -0.00341 -0.00139 D86 -3.13497 -0.00003 0.00000 -0.00182 -0.00182 -3.13679 D87 3.13779 -0.00002 0.00000 -0.00062 -0.00062 3.13716 D88 0.00080 0.00001 0.00000 0.00097 0.00097 0.00176 D89 -3.04586 -0.00000 0.00000 -0.00080 -0.00080 -3.04666 D90 0.09698 -0.00000 0.00000 -0.00079 -0.00079 0.09619 D91 0.10179 -0.00005 0.00000 -0.00369 -0.00369 0.09810 D92 -3.03856 -0.00005 0.00000 -0.00368 -0.00368 -3.04224 D93 3.14133 0.00001 0.00000 0.00056 0.00056 -3.14129 D94 0.00175 0.00001 0.00000 0.00065 0.00065 0.00240 D95 -0.00058 0.00004 0.00000 0.00178 0.00178 0.00120 D96 -3.14017 0.00004 0.00000 0.00187 0.00187 -3.13830 D97 3.14122 -0.00000 0.00000 -0.00007 -0.00007 3.14115 D98 -0.00240 -0.00000 0.00000 -0.00016 -0.00016 -0.00256 D99 -0.00083 -0.00000 0.00000 -0.00020 -0.00020 -0.00103 D100 3.13874 -0.00000 0.00000 -0.00029 -0.00029 3.13845 D101 -3.13562 -0.00001 0.00000 -0.00037 -0.00037 -3.13598 D102 0.01399 -0.00003 0.00000 -0.00153 -0.00153 0.01246 D103 0.00474 -0.00001 0.00000 -0.00037 -0.00037 0.00437 D104 -3.12884 -0.00003 0.00000 -0.00153 -0.00153 -3.13037 D105 3.13630 0.00001 0.00000 0.00065 0.00065 3.13695 D106 -0.00342 0.00002 0.00000 0.00090 0.00090 -0.00252 D107 -0.00409 0.00001 0.00000 0.00067 0.00067 -0.00343 D108 3.13937 0.00002 0.00000 0.00091 0.00091 3.14029 D109 -0.00219 -0.00000 0.00000 -0.00017 -0.00017 -0.00236 D110 -3.14010 -0.00001 0.00000 -0.00057 -0.00056 -3.14067 D111 3.13151 0.00002 0.00000 0.00098 0.00098 3.13249 D112 -0.00641 0.00001 0.00000 0.00059 0.00059 -0.00582 D113 0.00091 -0.00001 0.00000 -0.00041 -0.00042 0.00049 D114 -3.13978 0.00000 0.00000 0.00010 0.00010 -3.13968 D115 3.14059 -0.00001 0.00000 -0.00065 -0.00065 3.13993 D116 -0.00010 -0.00000 0.00000 -0.00014 -0.00014 -0.00024 D117 -0.00109 0.00001 0.00000 0.00043 0.00043 -0.00066 D118 -3.14112 -0.00000 0.00000 -0.00025 -0.00025 -3.14137 D119 3.13686 0.00002 0.00000 0.00081 0.00081 3.13766 D120 -0.00317 0.00000 0.00000 0.00012 0.00012 -0.00305 D121 0.00172 -0.00000 0.00000 -0.00014 -0.00014 0.00159 D122 -3.14144 0.00001 0.00000 0.00055 0.00055 -3.14089 D123 -3.14077 -0.00001 0.00000 -0.00065 -0.00065 -3.14142 D124 -0.00074 0.00000 0.00000 0.00003 0.00003 -0.00071 Item Value Threshold Converged? Maximum Force 0.002915 0.000002 NO RMS Force 0.000507 0.000001 NO Maximum Displacement 0.488055 0.000006 NO RMS Displacement 0.078132 0.000004 NO Predicted change in Energy=-2.788613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766527 -1.770391 2.599338 2 9 0 -3.557294 -1.300069 1.710776 3 9 0 -7.040278 -1.175022 -1.438135 4 8 0 -0.890809 0.271862 -1.258568 5 7 0 -2.096464 2.082406 0.697120 6 7 0 1.540692 -1.021765 0.259856 7 7 0 -1.706822 2.776546 -0.409206 8 7 0 -3.390311 3.857252 0.643373 9 7 0 8.638031 1.020676 -1.681476 10 6 0 -1.582053 -0.218315 -0.126273 11 6 0 -0.902669 -1.575539 0.290994 12 6 0 -1.458891 0.815439 1.030072 13 6 0 -3.063666 -0.477488 -0.469044 14 6 0 -0.834523 -2.558086 -0.892936 15 6 0 0.472794 -1.399544 0.894987 16 6 0 -3.978667 -0.998965 0.450200 17 6 0 -3.561515 -0.206356 -1.750144 18 6 0 2.660288 -0.989098 1.074826 19 6 0 -5.313186 -1.242926 0.159344 20 6 0 -4.893836 -0.433539 -2.093485 21 6 0 -3.100027 2.744911 1.306242 22 6 0 2.428458 -1.364808 2.376496 23 6 0 -5.748848 -0.948515 -1.127377 24 6 0 3.950976 -0.567629 0.499795 25 6 0 -2.517120 3.827388 -0.397723 26 6 0 5.144180 -0.620624 1.243197 27 6 0 4.002641 -0.097105 -0.825247 28 6 0 6.349062 -0.213776 0.688414 29 6 0 5.202980 0.311476 -1.390691 30 6 0 6.387647 0.257148 -0.636580 31 6 0 7.628895 0.677694 -1.212988 32 1 0 -1.541763 -2.006423 1.066506 33 1 0 -0.399536 1.006596 1.212071 34 1 0 -1.919871 0.445419 1.944503 35 1 0 -0.182748 -2.165456 -1.674024 36 1 0 -1.828855 -2.725901 -1.313715 37 1 0 -0.437710 -3.519626 -0.556606 38 1 0 -1.079942 1.228740 -1.329408 39 1 0 -2.873085 0.189269 -2.486829 40 1 0 -5.982684 -1.647165 0.908583 41 1 0 -5.268102 -0.218560 -3.087803 42 1 0 -3.572829 2.389653 2.210922 43 1 0 3.123797 -1.420146 3.200980 44 1 0 -2.468000 4.591792 -1.160853 45 1 0 5.137736 -0.988445 2.263488 46 1 0 3.086233 -0.056028 -1.401096 47 1 0 7.262288 -0.260244 1.271494 48 1 0 5.230475 0.674101 -2.412593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439164 0.000000 3 F 8.809192 4.697069 0.000000 4 O 4.669154 4.289302 6.319944 0.000000 5 N 5.163255 3.821343 6.293763 2.925131 0.000000 6 N 2.575451 5.307738 8.748698 3.145040 4.801665 7 N 5.986939 4.953520 6.717094 2.767804 1.362941 8 N 7.264673 5.269268 6.555816 4.766541 2.197045 9 N 9.384882 12.869312 15.833183 9.567569 11.046012 10 C 3.918383 2.906289 5.694603 1.414278 2.497181 11 C 2.855282 3.023028 6.389096 2.411259 3.869192 12 C 3.755210 3.056473 6.419179 2.419931 1.456901 13 C 5.075130 2.381580 4.152004 2.430263 2.974639 14 C 3.921709 3.971827 6.381340 2.854025 5.065071 15 C 1.768791 4.113030 7.870205 3.048082 4.331768 16 C 5.266001 1.362818 3.601426 3.750967 3.619186 17 C 6.332152 3.629627 3.624563 2.757355 3.657035 18 C 2.553603 6.257752 10.022501 4.432272 5.674812 19 C 6.572268 2.343793 2.353593 4.884923 4.657718 20 C 7.473251 4.124273 2.363577 4.149567 4.684308 21 C 6.083609 4.090795 6.198635 4.192239 1.347992 22 C 1.725158 6.023006 10.210014 5.187476 5.931147 23 C 7.550762 3.603001 1.347467 5.010696 5.084799 24 C 3.999429 7.640488 11.177306 5.219144 6.605540 25 C 7.148416 5.640793 6.823894 4.003462 2.102521 26 C 4.724926 8.740476 12.488311 6.593667 7.748000 27 C 5.000010 8.064190 11.112318 4.926435 6.653342 28 C 6.102408 10.018041 13.591197 7.512810 8.752111 29 C 6.319543 9.431785 12.333260 6.095350 7.795963 30 C 6.795518 10.336191 13.527852 7.304998 8.780117 31 C 8.223080 11.729909 14.787424 8.529486 10.010212 32 H 2.780915 2.230781 6.099026 3.319683 4.142785 33 H 3.316002 3.942188 7.475461 2.623974 2.074153 34 H 3.543354 2.404685 6.347176 3.368791 2.065642 35 H 4.395319 4.857296 6.932699 2.571861 5.227711 36 H 4.791763 3.764046 5.438716 3.141585 5.218706 37 H 3.803945 4.449636 7.061740 3.882452 5.975455 38 H 5.276295 4.666355 6.427714 0.977960 2.422577 39 H 6.554093 4.506235 4.508497 2.333423 3.784790 40 H 6.958857 2.578082 2.616965 5.857166 5.390466 41 H 8.436143 5.207964 2.603235 4.769414 5.447878 42 H 6.023857 3.723497 6.168123 4.869870 2.136739 43 H 2.457919 6.846320 11.175415 6.234382 6.766706 44 H 8.067129 6.644308 7.364697 4.599878 3.144379 45 H 4.453280 8.718150 12.729527 7.094830 8.013569 46 H 4.931891 7.440957 10.188216 3.993080 5.986298 47 H 6.799899 10.878307 14.585689 8.553207 9.664583 48 H 7.142956 9.905776 12.447498 6.242090 8.083172 6 7 8 9 10 6 N 0.000000 7 N 5.041940 0.000000 8 N 6.947423 2.260527 0.000000 9 N 7.636267 10.569661 12.575059 0.000000 10 C 3.247485 3.010783 4.524644 10.411718 0.000000 11 C 2.505523 4.480802 5.985628 10.082457 1.574080 12 C 3.600840 2.445185 3.623885 10.456695 1.555940 13 C 4.693362 3.526095 4.487108 11.859351 1.542673 14 C 3.054645 5.427081 7.074522 10.156703 2.573150 15 C 1.298658 4.887880 6.528460 8.897569 2.580827 16 C 5.522687 4.489359 4.895540 12.953921 2.585632 17 C 5.544141 3.759748 4.719231 12.261291 2.560346 18 C 1.385185 5.954333 7.764213 6.882573 4.475958 19 C 6.858182 5.430034 5.472070 14.253034 3.879789 20 C 6.876582 4.826852 5.306775 13.616017 3.857999 21 C 6.067870 2.210155 1.327013 12.234437 3.624508 22 C 2.320769 6.481627 8.008227 7.792078 4.864411 23 C 7.420726 5.543449 5.638585 14.531588 4.347136 24 C 2.464403 6.634793 8.572904 5.408248 5.579282 25 C 6.357086 1.327021 1.359130 11.574241 4.161220 26 C 3.756727 7.823518 9.656537 4.842993 6.876009 27 C 2.844932 6.405383 8.511729 4.844523 5.629570 28 C 4.894582 8.662798 10.556074 3.518470 7.972849 29 C 4.232516 7.401706 9.516018 3.519531 6.922146 30 C 5.092366 8.480536 10.497975 2.595962 8.000162 31 C 6.490274 9.602441 11.618028 1.164248 9.318012 32 H 3.334931 5.008170 6.162699 10.970094 2.149808 33 H 2.964025 2.733178 4.170659 9.489491 2.165622 34 H 4.119000 3.319562 3.936462 11.178012 2.200631 35 H 2.831637 5.324092 7.206372 9.378574 2.853935 36 H 4.090728 5.577630 7.043169 11.123300 2.785483 37 H 3.289376 6.424497 8.035928 10.210229 3.520421 38 H 3.802402 1.906687 4.017306 9.726574 1.947721 39 H 5.337818 3.517199 4.849720 11.569167 2.721234 40 H 7.577147 6.291962 6.090101 15.086123 4.741107 41 H 7.629655 5.369196 5.836096 14.031893 4.728385 42 H 6.449227 3.239868 2.155080 12.889142 4.028296 43 H 3.363798 7.347145 8.765037 7.759045 5.887276 44 H 7.042730 2.107007 2.155328 11.677664 4.999239 45 H 4.117569 8.256297 9.941486 5.643703 7.173536 46 H 2.465788 5.655148 7.838318 5.662188 4.841942 47 H 5.860033 9.617265 11.437927 3.500494 8.954210 48 H 4.861322 7.520633 9.684489 3.502298 7.241146 11 12 13 14 15 11 C 0.000000 12 C 2.563668 0.000000 13 C 2.540331 2.548394 0.000000 14 C 1.540044 3.932997 3.078579 0.000000 15 C 1.512508 2.942075 3.900938 2.499594 0.000000 16 C 3.133616 3.158731 1.397918 3.757728 4.491526 17 C 3.620824 3.632449 1.400922 3.701611 4.969513 18 C 3.694992 4.497332 5.950540 4.306683 2.232922 19 C 4.425000 4.455404 2.457867 4.784910 5.834660 20 C 4.787413 4.807848 2.447501 4.736353 6.218107 21 C 4.952312 2.548030 3.679242 6.171764 5.487320 22 C 3.935750 4.655945 6.248828 4.770759 2.453711 23 C 5.088260 5.115647 2.804545 5.176512 6.557607 24 C 4.961587 5.608987 7.081806 5.366807 3.598056 25 C 5.680880 3.497182 4.340018 6.621983 6.158856 26 C 6.195396 6.760788 8.385761 6.637900 4.748664 27 C 5.243455 5.839802 7.085497 5.427630 4.137073 28 C 7.389177 7.882903 9.487292 7.720127 5.998270 29 C 6.608165 7.105955 8.355198 6.703252 5.525086 30 C 7.574156 8.040993 9.481301 7.755707 6.330545 31 C 8.951347 9.361525 10.780481 9.066540 7.743918 32 H 1.093400 2.823314 2.647970 2.154979 2.110963 33 H 2.787283 1.091742 3.482276 4.162599 2.578955 34 H 2.802332 1.088853 2.825816 4.272012 3.198471 35 H 2.174301 4.222133 3.549774 1.090443 2.759742 36 H 2.180882 4.262781 2.700664 1.092663 3.454733 37 H 2.171196 4.727912 4.019691 1.093224 2.725966 38 H 3.243626 2.425194 2.754378 3.819789 3.777141 39 H 3.835803 3.841955 2.133621 3.774147 5.015566 40 H 5.117920 5.152075 3.433171 5.529811 6.460240 41 H 5.684599 5.704045 3.432853 5.472426 7.086271 42 H 5.151565 2.888129 3.957520 6.450766 5.697084 43 H 4.970371 5.541815 7.255506 5.807181 3.513665 44 H 6.526414 4.480992 5.150827 7.338991 6.983613 45 H 6.381372 6.949159 8.659723 6.935032 4.878881 46 H 4.591669 5.227637 6.234389 4.678766 3.729222 47 H 8.328139 8.790583 10.473872 8.690408 6.894708 48 H 7.070057 7.524595 8.596296 7.038507 6.154317 16 17 18 19 20 16 C 0.000000 17 C 2.375659 0.000000 18 C 6.668282 6.877788 0.000000 19 C 1.387464 2.790873 8.029871 0.000000 20 C 2.761806 1.394480 8.210459 2.430268 0.000000 21 C 3.939724 4.273693 6.868595 4.702797 4.987830 22 C 6.700426 7.365523 1.374499 8.053798 8.629252 23 C 2.371674 2.392293 8.692809 1.390011 1.389104 24 C 7.941521 7.850494 1.474507 9.294979 9.218123 25 C 5.113587 4.380741 7.223053 5.816906 5.165258 26 C 9.165060 9.215250 2.516712 10.531785 10.579708 27 C 8.132736 7.621275 2.491553 9.437529 8.992715 28 C 10.360273 10.206182 3.789128 11.719518 11.584042 29 C 9.455622 8.787134 3.773003 10.742836 10.148629 30 C 10.498541 10.022009 4.286635 11.823418 11.396117 31 C 11.845374 11.238121 5.718334 13.155590 12.602735 32 H 2.708008 3.905529 4.323454 3.953416 4.867844 33 H 4.172877 4.499342 3.655701 5.505683 5.761895 34 H 2.925377 4.095146 4.877708 4.189498 5.091403 35 H 4.503557 3.906396 4.125876 5.525730 5.036847 36 H 3.273438 3.088800 5.373455 4.063210 3.906030 37 H 4.461588 4.707488 4.320039 5.428279 5.634092 38 H 4.065990 2.897365 4.968749 5.123072 4.229985 39 H 3.355644 1.083125 6.685219 3.873952 2.150824 40 H 2.155542 3.873863 8.669582 1.083049 3.416268 41 H 3.845665 2.168392 8.987802 3.405191 1.083955 42 H 3.840258 4.735973 7.180419 4.520337 5.314452 43 H 7.628183 8.407158 2.218372 8.970264 9.658529 44 H 6.011170 4.956336 7.902147 6.624344 5.657600 45 H 9.294995 9.612381 2.747848 10.663675 10.950962 46 H 7.364051 6.658602 2.679970 8.625192 8.018941 47 H 11.295101 11.237789 4.663508 12.662744 12.614455 48 H 9.787902 8.860763 4.640494 11.020827 10.189718 21 22 23 24 25 21 C 0.000000 22 C 6.971325 0.000000 23 C 5.155595 8.906108 0.000000 24 C 7.831981 2.544712 9.842731 0.000000 25 C 2.101198 7.688559 5.812547 7.871340 0.000000 26 C 8.904928 3.035345 11.152811 1.406837 9.009603 27 C 7.941549 3.786328 9.793249 1.407053 7.621792 28 C 9.920727 4.421044 12.255463 2.431380 9.804075 29 C 9.062835 4.969869 11.027214 2.431929 8.540935 30 C 9.998973 5.233024 12.206106 2.812289 9.596799 31 C 11.212925 6.640840 13.476495 4.244001 10.654899 32 H 5.006080 4.229705 4.861261 5.706266 6.093328 33 H 3.212983 3.870012 6.157160 4.681076 3.877173 34 H 2.662294 4.729852 5.102996 6.130277 4.156975 35 H 6.442376 4.885299 5.723743 4.936215 6.556860 36 H 6.197567 5.796115 4.308151 6.430661 6.652695 37 H 7.057093 4.632629 5.928287 5.393592 7.637265 38 H 3.650503 5.724429 5.155573 5.646509 3.112313 39 H 4.579323 7.360260 3.378265 7.487364 4.210343 40 H 5.268603 8.542939 2.165162 10.000505 6.609636 41 H 5.726286 9.508390 2.146443 9.898693 5.583380 42 H 1.080831 7.080878 5.198333 8.263239 3.160163 43 H 7.724876 1.079969 9.883367 2.950832 8.503365 44 H 3.145947 8.483467 6.438950 8.401228 1.081246 45 H 9.094779 2.737628 11.402512 2.167048 9.427148 46 H 7.310592 4.051638 8.884262 2.150094 6.890954 47 H 10.789334 5.080060 13.248320 3.413912 10.729951 48 H 9.354958 5.911330 11.172743 3.414823 8.603961 26 27 28 29 30 26 C 0.000000 27 C 2.419843 0.000000 28 C 1.387462 2.794722 0.000000 29 C 2.794572 1.388337 2.431475 0.000000 30 C 2.418730 2.418541 1.406722 1.405372 0.000000 31 C 3.727235 3.728321 2.459272 2.459829 1.431713 32 H 6.830336 6.161546 8.100720 7.543344 8.420202 33 H 5.777681 4.974734 6.878016 6.216570 7.074251 34 H 7.178377 6.560640 8.389729 7.866160 8.701280 35 H 6.266805 4.745101 7.214896 5.934774 7.079223 36 H 7.719664 6.415257 8.786218 7.660176 8.767440 37 H 6.542247 5.612712 7.651079 6.869529 7.801020 38 H 6.984135 5.276808 7.832149 6.349822 7.562333 39 H 8.879502 7.079440 9.761793 8.151029 9.444002 40 H 11.179126 10.252589 12.416724 11.586286 12.611067 41 H 11.284274 9.543616 12.215496 10.620956 11.920205 42 H 9.272783 8.531708 10.370140 9.711090 10.576716 43 H 2.924739 4.328199 4.262705 5.329631 5.309698 44 H 9.533835 7.997974 10.210478 8.787370 9.873524 45 H 1.084587 3.409283 2.132671 3.879056 3.394727 46 H 3.397970 1.083095 3.877756 2.148438 3.403219 47 H 2.148734 3.879205 1.084492 3.413919 2.161814 48 H 3.879248 2.149885 3.414061 1.084683 2.160352 31 32 33 34 35 31 C 0.000000 32 H 9.823521 0.000000 33 H 8.393140 3.225548 0.000000 34 H 10.059952 2.631611 1.778425 0.000000 35 H 8.325733 3.063122 4.294002 4.788319 0.000000 36 H 10.052047 2.503102 4.728011 4.547696 1.775835 37 H 9.116933 2.478550 4.859667 4.916699 1.774093 38 H 8.727030 4.052156 2.640344 3.469520 3.527645 39 H 10.590223 4.384024 4.524194 4.539926 3.666509 40 H 13.970724 4.458226 6.189192 4.685989 6.370066 41 H 13.063336 5.860063 6.610058 6.080759 5.625833 42 H 11.837762 4.975983 3.602824 2.565793 6.880005 43 H 6.646801 5.164025 4.717913 5.522468 5.937541 44 H 10.829136 7.025346 4.771052 5.209231 7.151651 45 H 4.589965 6.861833 5.978883 7.208851 6.722865 46 H 4.605379 5.595664 4.484239 6.041983 3.900053 47 H 2.680817 8.977889 7.766077 9.233794 8.230096 48 H 2.681695 8.071713 6.704160 8.376397 6.157236 36 37 38 39 40 36 H 0.000000 37 H 1.771581 0.000000 38 H 4.024960 4.853521 0.000000 39 H 3.311318 4.838668 2.373917 0.000000 40 H 4.832864 6.033210 6.108708 4.956905 0.000000 41 H 4.611135 6.374691 4.767317 2.502719 4.303793 42 H 6.452395 7.239321 4.482873 5.234520 4.878462 43 H 6.827608 5.586735 6.724019 8.420449 9.393328 44 H 7.347142 8.383454 3.642147 4.615682 7.453868 45 H 8.021754 6.741321 7.515606 9.387533 11.222006 46 H 5.594100 5.012769 4.360365 6.062380 9.492712 47 H 9.767889 8.558943 8.864230 10.819096 13.322333 48 H 7.912123 7.291115 6.426684 8.118390 11.922811 41 42 43 44 45 41 H 0.000000 42 H 6.144365 0.000000 43 H 10.555405 7.767855 0.000000 44 H 5.890093 4.175995 9.297159 0.000000 45 H 11.726488 9.342818 2.263009 10.035556 0.000000 46 H 8.524454 7.960599 4.800139 7.246340 4.302005 47 H 13.267098 11.193938 4.711200 11.141682 2.455209 48 H 10.558071 10.090499 6.351076 8.728211 4.963708 46 47 48 46 H 0.000000 47 H 4.962246 0.000000 48 H 2.480723 4.309729 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2656433 0.0625468 0.0589919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3074.7838067049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= 0.010681 -0.013167 -0.010376 Rot= 0.999999 0.000779 0.000193 -0.000813 Ang= 0.13 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= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2543 2096. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1630 728. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44001689 A.U. after 11 cycles NFock= 11 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 0.000082313 0.000031865 -0.000278013 2 9 -0.000770664 0.001397544 0.000106982 3 9 -0.000705969 -0.000139822 -0.000175105 4 8 0.000348235 -0.002280858 0.000005416 5 7 -0.000615895 0.000477368 0.000261428 6 7 0.000726555 0.000436422 -0.000405896 7 7 -0.000368911 0.000303982 -0.000444161 8 7 -0.000697783 0.001327204 0.000065296 9 7 0.000136996 0.000015566 -0.000038925 10 6 0.000006557 -0.001105052 -0.000415941 11 6 0.000024838 0.000324619 0.000389800 12 6 0.000633128 -0.000638345 -0.000657542 13 6 -0.000052918 0.000055921 -0.000207504 14 6 0.000153400 0.000400690 0.000093462 15 6 -0.000341068 -0.000077438 0.000286482 16 6 0.000128430 -0.000063959 0.000702319 17 6 0.000199655 0.000504476 0.000673498 18 6 -0.000165703 -0.000194682 -0.000397355 19 6 -0.000380035 -0.000032499 -0.000189443 20 6 -0.000487055 0.000042475 -0.000121089 21 6 0.000641739 -0.000236567 -0.001099110 22 6 -0.000211308 -0.000011434 0.000229449 23 6 0.001122939 0.000236106 0.000315528 24 6 -0.000311786 0.000047167 -0.000224818 25 6 -0.000500854 -0.000797550 0.001536635 26 6 -0.000048493 -0.000013408 0.000039391 27 6 -0.000111695 -0.000277146 0.000648579 28 6 0.000177001 0.000096784 -0.000195088 29 6 0.000216432 0.000118449 -0.000209499 30 6 0.000008919 -0.000076754 0.000214361 31 6 -0.000113036 0.000027813 -0.000038121 32 1 0.000920028 0.000013846 -0.000688579 33 1 0.000005323 -0.000000889 0.000377880 34 1 -0.000595260 -0.000378350 0.000381778 35 1 0.000059689 -0.000056100 -0.000298083 36 1 0.000083176 -0.000022593 -0.000039540 37 1 0.000079380 -0.000010043 -0.000036668 38 1 0.001146077 0.001079618 0.000235987 39 1 -0.000309859 -0.000532347 -0.000369166 40 1 0.000051597 -0.000043847 -0.000017036 41 1 0.000097381 0.000005984 0.000038346 42 1 -0.000004922 0.000123052 -0.000084683 43 1 -0.000132449 0.000019661 0.000025265 44 1 -0.000040075 -0.000114566 0.000110698 45 1 0.000035603 0.000029339 -0.000075011 46 1 -0.000057689 0.000027931 -0.000093911 47 1 -0.000045997 -0.000001843 -0.000029273 48 1 -0.000015971 -0.000037790 0.000090980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280858 RMS 0.000462269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754318 RMS 0.000589680 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= 2.71D-04 DEPred=-2.79D-04 R=-9.73D-01 Trust test=-9.73D-01 RLast= 3.04D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00230 0.00242 0.00613 0.00707 Eigenvalues --- 0.00948 0.01105 0.01142 0.01328 0.01567 Eigenvalues --- 0.01575 0.01651 0.01655 0.01667 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 0.02304 0.02418 Eigenvalues --- 0.02447 0.02472 0.02507 0.03586 0.04595 Eigenvalues --- 0.04802 0.04983 0.05409 0.05511 0.05603 Eigenvalues --- 0.05732 0.06352 0.06890 0.09295 0.12691 Eigenvalues --- 0.14774 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 0.16953 Eigenvalues --- 0.16996 0.18297 0.18587 0.21393 0.22047 Eigenvalues --- 0.22354 0.22695 0.23262 0.23565 0.23686 Eigenvalues --- 0.23916 0.24030 0.24552 0.24649 0.24988 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25735 0.26526 0.27207 0.28194 Eigenvalues --- 0.28379 0.28548 0.31172 0.32031 0.34298 Eigenvalues --- 0.34419 0.34490 0.34578 0.34773 0.34942 Eigenvalues --- 0.35236 0.35363 0.35428 0.35439 0.35533 Eigenvalues --- 0.35549 0.35601 0.35641 0.35866 0.35881 Eigenvalues --- 0.36018 0.37508 0.40429 0.41086 0.41845 Eigenvalues --- 0.42236 0.42550 0.43022 0.44527 0.44736 Eigenvalues --- 0.46040 0.46106 0.46455 0.46682 0.46714 Eigenvalues --- 0.47091 0.47556 0.47620 0.48105 0.50215 Eigenvalues --- 0.51757 0.51883 0.53612 0.54752 0.56607 Eigenvalues --- 0.59900 0.64688 1.25158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.73679032D-04. DidBck=T Rises=T En-DIIS coefs: 0.41786 0.58214 Iteration 1 RMS(Cart)= 0.06662022 RMS(Int)= 0.00150109 Iteration 2 RMS(Cart)= 0.00259492 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34253 -0.00032 0.00149 -0.00309 -0.00160 3.34092 R2 3.26008 -0.00028 0.00153 -0.00312 -0.00159 3.25849 R3 2.57535 -0.00045 0.00130 -0.00267 -0.00137 2.57398 R4 2.54634 0.00074 -0.00213 0.00436 0.00223 2.54857 R5 2.67260 0.00012 -0.00280 0.00526 0.00246 2.67506 R6 1.84808 0.00082 -0.00005 0.00059 0.00054 1.84861 R7 2.57559 -0.00028 -0.00137 0.00237 0.00101 2.57659 R8 2.75314 0.00157 -0.00067 0.00256 0.00189 2.75503 R9 2.54733 0.00009 0.00196 -0.00356 -0.00160 2.54574 R10 2.45411 0.00058 -0.00176 0.00352 0.00177 2.45588 R11 2.61762 -0.00030 -0.00159 0.00275 0.00116 2.61878 R12 2.50771 0.00037 0.00075 -0.00119 -0.00044 2.50726 R13 2.50769 -0.00004 -0.00289 0.00531 0.00242 2.51011 R14 2.56838 -0.00070 -0.00138 0.00212 0.00074 2.56912 R15 2.20011 0.00014 -0.00056 0.00108 0.00051 2.20062 R16 2.97458 -0.00047 -0.00123 0.00171 0.00047 2.97506 R17 2.94030 0.00024 -0.00071 0.00158 0.00087 2.94117 R18 2.91523 0.00065 -0.00016 0.00103 0.00087 2.91610 R19 2.91026 0.00003 -0.00048 0.00091 0.00044 2.91070 R20 2.85823 -0.00031 -0.00111 0.00174 0.00063 2.85885 R21 2.06623 -0.00103 0.00086 -0.00254 -0.00168 2.06455 R22 2.06309 0.00007 0.00033 -0.00054 -0.00022 2.06288 R23 2.05763 0.00070 0.00073 -0.00072 0.00001 2.05765 R24 2.64168 0.00066 -0.00038 0.00118 0.00080 2.64248 R25 2.64736 0.00005 -0.00058 0.00112 0.00054 2.64790 R26 2.06064 0.00023 -0.00012 0.00043 0.00031 2.06095 R27 2.06483 -0.00006 0.00015 -0.00034 -0.00018 2.06465 R28 2.06589 0.00003 0.00025 -0.00043 -0.00018 2.06571 R29 2.62193 0.00017 0.00000 0.00011 0.00012 2.62204 R30 2.63519 0.00015 -0.00017 0.00041 0.00024 2.63542 R31 2.04681 -0.00014 0.00017 -0.00044 -0.00027 2.04654 R32 2.59743 0.00026 0.00025 -0.00030 -0.00005 2.59737 R33 2.78641 -0.00017 -0.00025 0.00030 0.00006 2.78647 R34 2.62674 -0.00032 0.00007 -0.00035 -0.00028 2.62646 R35 2.04667 -0.00003 -0.00012 0.00020 0.00008 2.04674 R36 2.62503 -0.00031 -0.00001 -0.00021 -0.00022 2.62481 R37 2.04838 -0.00007 -0.00011 0.00015 0.00004 2.04842 R38 2.04248 -0.00011 0.00021 -0.00048 -0.00027 2.04220 R39 2.04085 -0.00007 -0.00019 0.00029 0.00010 2.04095 R40 2.65854 0.00011 -0.00108 0.00207 0.00099 2.65952 R41 2.65894 -0.00043 -0.00138 0.00224 0.00086 2.65980 R42 2.04326 -0.00016 -0.00031 0.00043 0.00012 2.04338 R43 2.62192 0.00019 0.00031 -0.00045 -0.00014 2.62179 R44 2.04957 -0.00008 0.00056 -0.00110 -0.00054 2.04903 R45 2.62358 0.00025 0.00051 -0.00078 -0.00027 2.62331 R46 2.04675 0.00010 0.00057 -0.00097 -0.00040 2.04636 R47 2.65832 -0.00019 -0.00107 0.00185 0.00078 2.65910 R48 2.04939 -0.00005 0.00016 -0.00034 -0.00018 2.04921 R49 2.65577 -0.00004 -0.00070 0.00127 0.00057 2.65633 R50 2.04975 -0.00010 0.00006 -0.00021 -0.00014 2.04961 R51 2.70555 0.00006 0.00122 -0.00221 -0.00099 2.70456 A1 1.55702 -0.00003 -0.00163 0.00295 0.00132 1.55833 A2 1.87821 0.00097 0.00125 -0.00039 0.00085 1.87906 A3 2.09821 0.00210 0.00043 0.00184 0.00227 2.10048 A4 1.90639 -0.00063 -0.00084 0.00074 -0.00009 1.90629 A5 2.27830 -0.00147 0.00034 -0.00248 -0.00214 2.27616 A6 1.96466 -0.00034 0.00064 -0.00156 -0.00092 1.96374 A7 1.79437 -0.00037 -0.00241 0.00396 0.00156 1.79592 A8 1.79638 -0.00127 -0.00325 0.00420 0.00095 1.79733 A9 1.87562 -0.00255 -0.00311 0.00021 -0.00290 1.87271 A10 1.90291 0.00186 0.00069 0.00219 0.00288 1.90579 A11 1.92810 0.00085 0.00220 -0.00102 0.00118 1.92928 A12 1.91951 0.00029 -0.00004 -0.00041 -0.00045 1.91906 A13 1.90558 0.00231 0.00084 0.00281 0.00365 1.90923 A14 1.93133 -0.00275 -0.00065 -0.00367 -0.00431 1.92702 A15 1.94487 -0.00018 -0.00216 0.00315 0.00100 1.94588 A16 1.98016 -0.00021 -0.00275 0.00388 0.00114 1.98131 A17 1.84994 0.00042 0.00176 -0.00086 0.00090 1.85083 A18 1.91877 0.00004 -0.00126 0.00134 0.00009 1.91886 A19 1.89621 0.00002 0.00371 -0.00609 -0.00238 1.89383 A20 1.86938 -0.00007 0.00126 -0.00227 -0.00101 1.86836 A21 1.95335 0.00201 0.00087 0.00143 0.00230 1.95566 A22 1.88649 0.00014 0.00304 -0.00161 0.00142 1.88790 A23 1.87777 -0.00135 -0.00166 -0.00211 -0.00377 1.87400 A24 1.89339 -0.00020 -0.00158 0.00529 0.00371 1.89710 A25 1.94426 -0.00085 -0.00157 -0.00084 -0.00240 1.94186 A26 1.90742 0.00026 0.00107 -0.00236 -0.00129 1.90613 A27 2.14742 0.00006 0.00089 -0.00155 -0.00069 2.14674 A28 2.10828 0.00031 -0.00080 0.00188 0.00106 2.10934 A29 2.02743 -0.00037 -0.00007 -0.00024 -0.00032 2.02711 A30 1.92559 0.00026 -0.00326 0.00652 0.00326 1.92885 A31 1.93239 0.00005 0.00025 -0.00034 -0.00010 1.93229 A32 1.91846 -0.00002 0.00085 -0.00160 -0.00075 1.91771 A33 1.90010 -0.00016 0.00067 -0.00156 -0.00089 1.89921 A34 1.89664 -0.00012 0.00074 -0.00162 -0.00088 1.89576 A35 1.88988 -0.00002 0.00083 -0.00156 -0.00074 1.88915 A36 1.97761 0.00020 0.00081 -0.00121 -0.00040 1.97721 A37 2.10762 -0.00032 0.00048 -0.00131 -0.00083 2.10679 A38 2.19734 0.00012 -0.00115 0.00224 0.00110 2.19844 A39 2.08092 0.00039 0.00001 0.00046 0.00046 2.08139 A40 2.04031 -0.00040 -0.00003 -0.00046 -0.00050 2.03981 A41 2.16194 0.00001 0.00003 0.00003 0.00005 2.16199 A42 2.13312 0.00018 -0.00021 0.00065 0.00044 2.13356 A43 2.05646 0.00038 -0.00200 0.00447 0.00247 2.05893 A44 2.09360 -0.00057 0.00219 -0.00512 -0.00293 2.09067 A45 1.99808 0.00011 -0.00045 0.00095 0.00050 1.99858 A46 2.07693 -0.00021 -0.00255 0.00444 0.00189 2.07882 A47 2.20817 0.00010 0.00299 -0.00538 -0.00239 2.20578 A48 2.04685 0.00003 0.00060 -0.00108 -0.00048 2.04637 A49 2.11201 -0.00005 0.00032 -0.00065 -0.00034 2.11168 A50 2.12432 0.00001 -0.00092 0.00173 0.00082 2.12514 A51 2.06830 0.00001 0.00097 -0.00183 -0.00087 2.06743 A52 2.12167 -0.00009 0.00057 -0.00119 -0.00062 2.12105 A53 2.09322 0.00008 -0.00154 0.00302 0.00148 2.09470 A54 1.92741 0.00117 0.00263 -0.00327 -0.00064 1.92677 A55 2.14404 -0.00048 -0.00052 0.00037 -0.00015 2.14388 A56 2.21172 -0.00069 -0.00211 0.00289 0.00078 2.21250 A57 1.92738 0.00006 0.00063 -0.00114 -0.00051 1.92687 A58 2.10551 -0.00014 0.00021 -0.00062 -0.00041 2.10510 A59 2.25028 0.00008 -0.00084 0.00176 0.00091 2.25120 A60 2.06948 -0.00007 0.00042 -0.00082 -0.00040 2.06908 A61 2.08500 -0.00007 0.00089 -0.00168 -0.00080 2.08420 A62 2.12871 0.00013 -0.00131 0.00251 0.00120 2.12991 A63 2.12418 0.00027 0.00243 -0.00414 -0.00171 2.12247 A64 2.08861 -0.00016 -0.00219 0.00385 0.00166 2.09027 A65 2.07040 -0.00011 -0.00024 0.00029 0.00005 2.07045 A66 2.00020 0.00110 0.00386 -0.00564 -0.00178 1.99842 A67 2.12467 -0.00053 -0.00140 0.00189 0.00049 2.12516 A68 2.15830 -0.00057 -0.00245 0.00375 0.00129 2.15960 A69 2.11087 0.00006 0.00025 -0.00038 -0.00013 2.11074 A70 2.09998 0.00001 -0.00080 0.00151 0.00071 2.10069 A71 2.07231 -0.00006 0.00055 -0.00113 -0.00058 2.07174 A72 2.11029 0.00011 -0.00083 0.00167 0.00084 2.11113 A73 2.07407 0.00000 -0.00206 0.00384 0.00178 2.07585 A74 2.09882 -0.00011 0.00290 -0.00551 -0.00262 2.09620 A75 2.09279 0.00000 0.00108 -0.00197 -0.00090 2.09189 A76 2.09869 -0.00001 0.00127 -0.00235 -0.00108 2.09761 A77 2.09170 0.00000 -0.00235 0.00432 0.00198 2.09367 A78 2.09311 0.00002 0.00206 -0.00378 -0.00172 2.09139 A79 2.09903 -0.00002 0.00025 -0.00048 -0.00024 2.09879 A80 2.09104 0.00001 -0.00230 0.00426 0.00196 2.09300 A81 2.08890 -0.00007 -0.00231 0.00417 0.00186 2.09076 A82 2.09592 0.00009 0.00072 -0.00123 -0.00051 2.09542 A83 2.09836 -0.00001 0.00158 -0.00294 -0.00136 2.09700 A84 3.14170 -0.00006 -0.00084 0.00032 -0.00052 3.14118 A85 3.14047 0.00004 0.00041 -0.00001 0.00040 3.14088 D1 0.00612 0.00002 -0.00001 0.00042 0.00040 0.00652 D2 3.11206 0.00002 0.00458 -0.00757 -0.00300 3.10906 D3 -0.00245 -0.00006 -0.00110 0.00091 -0.00018 -0.00263 D4 3.13355 -0.00003 -0.00026 -0.00005 -0.00031 3.13323 D5 -2.79625 0.00135 0.01488 -0.01031 0.00458 -2.79168 D6 -0.71632 0.00127 0.01344 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0.00062 0.00814 D25 -3.14013 -0.00002 -0.00149 0.00233 0.00084 -3.13929 D26 0.00541 0.00013 0.00146 -0.00090 0.00056 0.00597 D27 3.14095 -0.00004 0.00166 -0.00338 -0.00172 3.13923 D28 -0.00827 -0.00004 0.00037 -0.00111 -0.00075 -0.00901 D29 3.13952 -0.00007 -0.00011 -0.00086 -0.00097 3.13855 D30 -0.93726 0.00023 0.02559 -0.03130 -0.00570 -0.94296 D31 1.23961 -0.00002 0.02009 -0.02396 -0.00388 1.23573 D32 -2.99712 0.00005 0.02124 -0.02516 -0.00391 -3.00103 D33 -3.00652 -0.00067 0.02660 -0.03381 -0.00721 -3.01373 D34 -0.82965 -0.00092 0.02110 -0.02648 -0.00539 -0.83504 D35 1.21681 -0.00085 0.02225 -0.02768 -0.00543 1.21138 D36 1.15444 0.00107 0.02689 -0.03082 -0.00392 1.15051 D37 -2.95188 0.00082 0.02139 -0.02349 -0.00210 -2.95399 D38 -0.90542 0.00090 0.02254 -0.02468 -0.00214 -0.90757 D39 1.10718 0.00205 0.03289 0.00856 0.04146 1.14863 D40 -0.97270 0.00078 0.02962 0.00626 0.03587 -0.93682 D41 -3.07292 0.00111 0.03028 0.00627 0.03655 -3.03637 D42 -3.12362 0.00022 0.02951 0.00987 0.03938 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0.00013 -0.00219 0.00164 -0.00056 1.06057 D62 -1.02612 0.00013 -0.00392 0.00482 0.00090 -1.02522 D63 1.96713 0.00022 -0.00082 0.00188 0.00105 1.96818 D64 -1.21489 0.00022 0.00442 -0.00727 -0.00285 -1.21773 D65 -2.12518 -0.00015 -0.00671 0.01004 0.00332 -2.12185 D66 0.97599 -0.00014 -0.00147 0.00090 -0.00058 0.97541 D67 -0.06796 -0.00014 -0.00224 0.00220 -0.00004 -0.06800 D68 3.03321 -0.00014 0.00300 -0.00694 -0.00394 3.02927 D69 -0.00243 0.00064 0.00385 -0.00065 0.00321 0.00078 D70 -3.13773 -0.00022 0.00022 -0.00576 -0.00553 3.13992 D71 3.12856 0.00115 0.00476 0.00922 0.01397 -3.14065 D72 -0.00674 0.00030 0.00113 0.00410 0.00523 -0.00151 D73 3.13772 0.00016 -0.00052 0.00537 0.00486 -3.14061 D74 0.00007 0.00053 0.00206 0.00626 0.00833 0.00840 D75 0.00647 -0.00034 -0.00141 -0.00423 -0.00564 0.00083 D76 -3.13117 0.00002 0.00116 -0.00335 -0.00218 -3.13335 D77 -3.13296 -0.00090 -0.00382 -0.00622 -0.01003 3.14019 D78 0.00774 -0.00072 -0.00312 -0.00468 -0.00780 -0.00006 D79 0.00248 -0.00006 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0.00038 -0.00064 -0.00026 3.13967 D116 -0.00024 -0.00000 0.00008 -0.00018 -0.00010 -0.00034 D117 -0.00066 -0.00000 -0.00025 0.00043 0.00018 -0.00048 D118 -3.14137 0.00001 0.00015 -0.00015 -0.00000 -3.14137 D119 3.13766 -0.00000 -0.00047 0.00077 0.00030 3.13796 D120 -0.00305 0.00000 -0.00007 0.00019 0.00012 -0.00293 D121 0.00159 -0.00000 0.00008 -0.00014 -0.00006 0.00152 D122 -3.14089 -0.00001 -0.00032 0.00044 0.00012 -3.14076 D123 -3.14142 0.00001 0.00038 -0.00060 -0.00022 3.14154 D124 -0.00071 -0.00000 -0.00002 -0.00002 -0.00004 -0.00075 Item Value Threshold Converged? Maximum Force 0.002754 0.000002 NO RMS Force 0.000590 0.000001 NO Maximum Displacement 0.426326 0.000006 NO RMS Displacement 0.067144 0.000004 NO Predicted change in Energy=-5.164338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.779927 -1.771475 2.583651 2 9 0 -3.603609 -1.074466 1.754623 3 9 0 -7.036128 -1.136757 -1.450598 4 8 0 -0.875687 0.280474 -1.265957 5 7 0 -2.138254 2.068087 0.719902 6 7 0 1.555210 -1.019087 0.246136 7 7 0 -1.796653 2.787215 -0.386998 8 7 0 -3.485820 3.803154 0.717234 9 7 0 8.669266 0.999031 -1.669590 10 6 0 -1.571699 -0.211877 -0.135903 11 6 0 -0.890751 -1.569515 0.278403 12 6 0 -1.454445 0.817343 1.025712 13 6 0 -3.053875 -0.466669 -0.481581 14 6 0 -0.824866 -2.552200 -0.905840 15 6 0 0.485701 -1.395199 0.881458 16 6 0 -3.995991 -0.882195 0.464522 17 6 0 -3.528155 -0.287915 -1.787907 18 6 0 2.675172 -0.992346 1.061864 19 6 0 -5.332760 -1.114660 0.174288 20 6 0 -4.861460 -0.508654 -2.132144 21 6 0 -3.146188 2.691619 1.360274 22 6 0 2.442431 -1.370906 2.362516 23 6 0 -5.742020 -0.919188 -1.139490 24 6 0 3.968676 -0.574031 0.490795 25 6 0 -2.637603 3.812601 -0.345185 26 6 0 5.159109 -0.633388 1.239133 27 6 0 4.027487 -0.100782 -0.833461 28 6 0 6.367706 -0.230344 0.689862 29 6 0 5.231055 0.304105 -1.394328 30 6 0 6.412125 0.242887 -0.634565 31 6 0 7.656576 0.659515 -1.205592 32 1 0 -1.527509 -2.002550 1.053390 33 1 0 -0.398472 1.038547 1.191966 34 1 0 -1.887678 0.426278 1.944947 35 1 0 -0.175490 -2.162184 -1.690456 36 1 0 -1.820154 -2.721050 -1.323685 37 1 0 -0.427398 -3.513370 -0.569543 38 1 0 -1.060754 1.238620 -1.334284 39 1 0 -2.821620 0.026072 -2.546243 40 1 0 -6.023443 -1.433896 0.945085 41 1 0 -5.215687 -0.367716 -3.146866 42 1 0 -3.584738 2.312180 2.272186 43 1 0 3.137042 -1.430905 3.187358 44 1 0 -2.630028 4.586135 -1.100711 45 1 0 5.147764 -1.002572 2.258583 46 1 0 3.114649 -0.053830 -1.414117 47 1 0 7.277745 -0.281888 1.277304 48 1 0 5.262891 0.668564 -2.415371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.515363 0.000000 3 F 8.818660 4.696755 0.000000 4 O 4.665945 4.289677 6.324055 0.000000 5 N 5.170259 3.618503 6.242698 2.955211 0.000000 6 N 2.575098 5.375130 8.758073 3.143969 4.837021 7 N 6.020397 4.771187 6.631810 2.811494 1.363475 8 N 7.263374 4.988110 6.458089 4.811977 2.196907 9 N 9.381228 12.909226 15.851466 9.580469 11.120029 10 C 3.918988 2.906339 5.695947 1.415580 2.500325 11 C 2.854141 3.127922 6.398624 2.409924 3.870831 12 C 3.757868 2.954516 6.411381 2.423826 1.457901 13 C 5.078997 2.381646 4.152873 2.432688 2.950748 14 C 3.919368 4.121065 6.393749 2.855925 5.071004 15 C 1.767941 4.193775 7.879289 3.045102 4.348056 16 C 5.300087 1.362091 3.602073 3.752686 3.495793 17 C 6.314352 3.629584 3.624940 2.762441 3.711021 18 C 2.552417 6.317417 10.032082 4.432541 5.714215 19 C 6.603134 2.342869 2.354190 4.887351 4.542295 20 C 7.460475 4.124232 2.363938 4.154442 4.710585 21 C 6.068793 3.814203 6.139145 4.226806 1.347145 22 C 1.724319 6.083750 10.219479 5.186789 5.958820 23 C 7.558040 3.601777 1.348645 5.013619 5.036693 24 C 3.997754 7.693322 11.188896 5.223429 6.657918 25 C 7.172134 5.406089 6.713055 4.053159 2.104065 26 C 4.720191 8.788943 12.498473 6.597680 7.798658 27 C 5.001451 8.116641 11.129137 4.936955 6.718131 28 C 6.097934 10.063468 13.603894 7.520167 8.811075 29 C 6.320197 9.479855 12.351641 6.108137 7.866913 30 C 6.792365 10.380683 13.543443 7.315208 8.847311 31 C 8.219269 11.771208 14.804127 8.540891 10.081184 32 H 2.778373 2.379761 6.112646 3.319103 4.129687 33 H 3.349872 3.879989 7.468171 2.616065 2.075966 34 H 3.514851 2.287548 6.362338 3.369761 2.063750 35 H 4.396984 4.980332 6.940994 2.576248 5.249520 36 H 4.788465 3.920196 5.452750 3.147141 5.216634 37 H 3.799271 4.630153 7.078126 3.883195 5.978491 38 H 5.272476 4.621453 6.431255 0.978245 2.463473 39 H 6.520593 4.507787 4.507182 2.343183 3.912099 40 H 7.006048 2.576847 2.617846 5.858939 5.235389 41 H 8.411703 5.207964 2.604372 4.774261 5.509594 42 H 5.985278 3.426018 6.137294 4.897473 2.135764 43 H 2.456917 6.900446 11.184389 6.234006 6.794117 44 H 8.100712 6.414297 7.231018 4.652283 3.145956 45 H 4.446896 8.766167 12.736690 7.095812 8.054970 46 H 4.937953 7.497840 10.208444 4.007055 6.053888 47 H 6.793162 10.920618 14.596549 8.559374 9.720809 48 H 7.144297 9.951977 12.468194 6.257309 8.158771 6 7 8 9 10 6 N 0.000000 7 N 5.111143 0.000000 8 N 6.991990 2.259369 0.000000 9 N 7.638888 10.694770 12.700636 0.000000 10 C 3.251938 3.017981 4.529037 10.425731 0.000000 11 C 2.507337 4.499390 5.982686 10.088907 1.574332 12 C 3.610850 2.448112 3.624461 10.477938 1.556403 13 C 4.698766 3.489602 4.455910 11.873992 1.543133 14 C 3.056509 5.451874 7.078530 10.165290 2.574428 15 C 1.299593 4.930589 6.543915 8.900052 2.582280 16 C 5.557181 4.361965 4.719813 12.980839 2.585928 17 C 5.523816 3.796982 4.797330 12.265696 2.561761 18 C 1.385800 6.031708 7.814948 6.881540 4.481036 19 C 6.889008 5.295632 5.281181 14.280207 3.880311 20 C 6.862245 4.827145 5.348180 13.622321 3.859479 21 C 6.092109 2.209829 1.328292 12.314621 3.625997 22 C 2.321638 6.543671 8.038782 7.787680 4.868129 23 C 7.428291 5.465307 5.553231 14.548049 4.347304 24 C 2.466323 6.731086 8.647574 5.407157 5.587456 25 C 6.424528 1.326787 1.359521 11.726702 4.168498 26 C 3.758044 7.920066 9.730883 4.842176 6.882744 27 C 2.849731 6.516169 8.607854 4.843018 5.643564 28 C 4.896849 8.770522 10.647152 3.517891 7.982254 29 C 4.237192 7.521252 9.627355 3.518521 6.937387 30 C 5.094883 8.597612 10.605290 2.595711 8.012298 31 C 6.492448 9.724234 11.735958 1.164521 9.330842 32 H 3.334969 5.008893 6.136301 10.972618 2.150089 33 H 2.990874 2.739685 4.171347 9.508625 2.168699 34 H 4.102258 3.319681 3.932510 11.173272 2.199323 35 H 2.837672 5.368773 7.234675 9.392733 2.858274 36 H 4.093177 5.587390 7.035982 11.134927 2.787204 37 H 3.288999 6.450237 8.033758 10.213774 3.520983 38 H 3.799768 1.958837 4.082463 9.738744 1.949647 39 H 5.295883 3.651959 5.035652 11.565278 2.725557 40 H 7.622112 6.120293 5.823929 15.120562 4.741297 41 H 7.601433 5.409274 5.943052 14.030049 4.729570 42 H 6.451456 3.239471 2.156540 12.939188 4.027664 43 H 3.364903 7.410122 8.795407 7.752422 5.890868 44 H 7.123814 2.107134 2.156470 11.868656 5.007178 45 H 4.117847 8.341853 10.000477 5.642512 7.177043 46 H 2.473865 5.766056 7.936320 5.659290 4.860110 47 H 5.861244 9.722860 11.526300 3.501610 8.961848 48 H 4.866075 7.644615 9.807080 3.502683 7.258290 11 12 13 14 15 11 C 0.000000 12 C 2.563847 0.000000 13 C 2.544199 2.545348 0.000000 14 C 1.540274 3.934601 3.081869 0.000000 15 C 1.512839 2.946238 3.904951 2.500135 0.000000 16 C 3.185838 3.108507 1.398340 3.837036 4.530184 17 C 3.587204 3.665831 1.401207 3.634941 4.945970 18 C 3.696314 4.508882 5.956554 4.307583 2.233521 19 C 4.466450 4.415754 2.458327 4.853278 5.867988 20 C 4.764734 4.830949 2.448159 4.687642 6.201603 21 C 4.941124 2.546927 3.657286 6.166154 5.488348 22 C 3.936124 4.664882 6.254272 4.769994 2.454163 23 C 5.095896 5.107537 2.804236 5.186494 6.564703 24 C 4.964890 5.624260 7.090365 5.370455 3.599729 25 C 5.692761 3.500114 4.301633 6.641615 6.195229 26 C 6.196784 6.774161 8.392959 6.640083 4.748581 27 C 5.251903 5.860977 7.099534 5.436913 4.142548 28 C 7.392420 7.899145 9.497069 7.724661 5.999298 29 C 6.617023 7.128528 8.370620 6.713515 5.530391 30 C 7.579599 8.060362 9.493789 7.762741 6.332784 31 C 8.956987 9.381595 10.793806 9.074129 7.745906 32 H 1.092513 2.820976 2.654216 2.152767 2.109847 33 H 2.806942 1.091627 3.481035 4.180439 2.607930 34 H 2.784676 1.088860 2.836443 4.257686 3.175172 35 H 2.176985 4.229760 3.552640 1.090607 2.764088 36 H 2.180943 4.263055 2.704337 1.092567 3.455070 37 H 2.170779 4.728079 4.023494 1.093126 2.725032 38 H 3.242728 2.429413 2.758196 3.822241 3.773333 39 H 3.775285 3.905654 2.135313 3.650402 4.970666 40 H 5.177585 5.094146 3.433546 5.630429 6.509571 41 H 5.646402 5.741229 3.433214 5.391982 7.056128 42 H 5.128381 2.885548 3.948044 6.432646 5.678667 43 H 4.970347 5.550593 7.260738 5.805884 3.513980 44 H 6.543628 4.484135 5.108209 7.365624 7.029446 45 H 6.380141 6.958536 8.663866 6.934496 4.877034 46 H 4.604905 5.252459 6.252259 4.692545 3.739024 47 H 8.329473 8.804701 10.481899 8.693259 6.894057 48 H 7.080447 7.548893 8.613762 7.050730 6.160336 16 17 18 19 20 16 C 0.000000 17 C 2.376021 0.000000 18 C 6.698758 6.862847 0.000000 19 C 1.387526 2.791114 8.057898 0.000000 20 C 2.762471 1.394606 8.199784 2.430843 0.000000 21 C 3.781095 4.351387 6.895569 4.547023 5.037945 22 C 6.730118 7.351651 1.374472 8.081311 8.619296 23 C 2.371253 2.391683 8.700599 1.389862 1.388988 24 C 7.970669 7.840715 1.474537 9.322509 9.211698 25 C 4.953983 4.437202 7.300198 5.640179 5.178031 26 C 9.191179 9.206023 2.515992 10.556743 10.573214 27 C 8.165265 7.617985 2.493170 9.468776 8.992569 28 C 10.386621 10.201505 3.788647 11.745158 11.581681 29 C 9.486886 8.788012 3.774415 10.773469 10.152035 30 C 10.526285 10.021033 4.285848 11.850717 11.397424 31 C 11.872171 11.239880 5.717026 13.182360 12.606519 32 H 2.774052 3.874987 4.322396 4.005135 4.847121 33 H 4.142531 4.520404 3.686291 5.478974 5.775967 34 H 2.889419 4.139497 4.859210 4.168730 5.132265 35 H 4.569303 3.842231 4.131593 5.583190 4.988743 36 H 3.363531 3.008806 5.374683 4.142803 3.846796 37 H 4.552716 4.637096 4.317753 5.510868 5.579511 38 H 4.043411 2.936690 4.967482 5.105267 4.258510 39 H 3.356903 1.082983 6.653595 3.874065 2.149036 40 H 2.155430 3.874143 8.710598 1.083090 3.416960 41 H 3.846358 2.168156 8.964888 3.406126 1.083975 42 H 3.693346 4.821623 7.181312 4.381778 5.383795 43 H 7.654742 8.395507 2.218869 8.995340 9.650061 44 H 5.849653 5.003522 7.996332 6.436571 5.656856 45 H 9.318873 9.599811 2.746990 10.686357 10.941069 46 H 7.401126 6.657428 2.684108 8.660664 8.021267 47 H 11.318927 11.232232 4.662065 12.686016 12.610950 48 H 9.819650 8.865160 4.641775 11.052332 10.196497 21 22 23 24 25 21 C 0.000000 22 C 6.981494 0.000000 23 C 5.101479 8.913659 0.000000 24 C 7.876659 2.543181 9.852643 0.000000 25 C 2.103296 7.746428 5.714731 7.973979 0.000000 26 C 8.946971 3.030885 11.161278 1.407360 9.114033 27 C 8.004473 3.786804 9.808501 1.407508 7.744444 28 C 9.975044 4.416610 12.266479 2.431685 9.925338 29 C 9.135987 4.969504 11.043992 2.432779 8.679057 30 C 10.066629 5.229273 12.220008 2.811447 9.732635 31 C 11.287729 6.636363 13.491443 4.242637 10.800573 32 H 4.974890 4.227672 4.872833 5.706595 6.083117 33 H 3.211061 3.904662 6.149952 4.707869 3.882257 34 H 2.656588 4.706812 5.116637 6.116540 4.156234 35 H 6.456888 4.889398 5.730171 4.945119 6.600743 36 H 6.185386 5.794877 4.319915 6.435261 6.656898 37 H 7.043998 4.628503 5.941365 5.393468 7.655403 38 H 3.704171 5.722610 5.158326 5.649052 3.176499 39 H 4.740397 7.331964 3.376567 7.462697 4.383642 40 H 5.046866 8.583945 2.165543 10.039333 6.376084 41 H 5.827235 9.487173 2.147256 9.880671 5.654288 42 H 1.080687 7.063997 5.170602 8.279954 3.162114 43 H 7.733849 1.080022 9.890460 2.949118 8.562695 44 H 3.148343 8.556291 6.324126 8.526612 1.081310 45 H 9.123796 2.732270 11.407946 2.167710 9.517219 46 H 7.377860 4.055802 8.903080 2.151433 7.012868 47 H 10.840065 5.073846 13.257501 3.413778 10.849491 48 H 9.437206 5.911230 11.191823 3.415383 8.751483 26 27 28 29 30 26 C 0.000000 27 C 2.420719 0.000000 28 C 1.387390 2.795340 0.000000 29 C 2.796280 1.388194 2.433405 0.000000 30 C 2.418398 2.417471 1.407134 1.405672 0.000000 31 C 3.726341 3.726502 2.458817 2.458676 1.431191 32 H 6.827881 6.167245 8.099833 7.549184 8.421934 33 H 5.803817 4.998954 6.902417 6.238582 7.096022 34 H 7.160884 6.556410 8.376023 7.863972 8.693345 35 H 6.275161 4.759079 7.225741 5.949874 7.091963 36 H 7.722466 6.426588 8.791988 7.673077 8.776687 37 H 6.540234 5.617954 7.651000 6.875426 7.803382 38 H 6.986672 5.285359 7.838179 6.361116 7.571329 39 H 8.857538 7.061160 9.745863 8.139398 9.432050 40 H 11.215023 10.293766 12.452079 11.625715 12.647144 41 H 11.266940 9.532017 12.203046 10.614007 11.911780 42 H 9.284311 8.568162 10.393235 9.756736 10.614540 43 H 2.918967 4.327713 4.256292 5.327945 5.304229 44 H 9.663795 8.146233 10.361652 8.956485 10.041993 45 H 1.084299 3.410129 2.132013 3.880477 3.394125 46 H 3.399329 1.082885 3.878179 2.146552 3.401337 47 H 2.147936 3.879730 1.084397 3.416130 2.163315 48 H 3.880882 2.149548 3.416302 1.084607 2.161760 31 32 33 34 35 31 C 0.000000 32 H 9.825325 0.000000 33 H 8.412832 3.246876 0.000000 34 H 10.053510 2.612241 1.777523 0.000000 35 H 8.338965 3.063026 4.313091 4.779945 0.000000 36 H 10.062335 2.500474 4.741756 4.538082 1.775323 37 H 9.119658 2.475223 4.880953 4.896519 1.773586 38 H 8.737492 4.052658 2.619272 3.478083 3.532141 39 H 10.582589 4.329826 4.568474 4.604693 3.538763 40 H 14.005381 4.533048 6.149328 4.643762 6.455621 41 H 13.058288 5.823872 6.633897 6.134544 5.544802 42 H 11.882482 4.933006 3.597403 2.558070 6.880802 43 H 6.640335 5.161263 4.751804 5.499138 5.941440 44 H 11.011065 7.019008 4.777194 5.208794 7.205023 45 H 4.588810 6.856509 6.005379 7.185918 6.728792 46 H 4.602330 5.606758 4.508545 6.044592 3.917465 47 H 2.682262 8.974593 7.789426 9.216953 8.239771 48 H 2.682046 8.079399 6.723154 8.378646 6.173705 36 37 38 39 40 36 H 0.000000 37 H 1.770952 0.000000 38 H 4.031847 4.854625 0.000000 39 H 3.169269 4.708215 2.457593 0.000000 40 H 4.946890 6.159061 6.079979 4.957070 0.000000 41 H 4.515730 6.282153 4.809286 2.499474 4.305028 42 H 6.432531 7.209802 4.530966 5.387568 4.662785 43 H 6.825524 5.581773 6.722582 8.396583 9.430922 44 H 7.355309 8.410452 3.704461 4.787530 7.207033 45 H 8.021078 6.736827 7.515141 9.362454 11.256429 46 H 5.610216 5.022730 4.371589 6.043789 9.538089 47 H 9.771716 8.557018 8.869212 10.803311 13.355116 48 H 7.927850 7.298976 6.440668 8.111057 11.962205 41 42 43 44 45 41 H 0.000000 42 H 6.261625 0.000000 43 H 10.536643 7.747939 0.000000 44 H 5.950883 4.178371 9.372908 0.000000 45 H 11.705684 9.340469 2.255902 10.149510 0.000000 46 H 8.514425 8.004288 4.803167 7.391130 4.303765 47 H 13.253924 11.212160 4.702549 11.292324 2.453388 48 H 10.555073 10.146685 6.349612 8.909201 4.965057 46 47 48 46 H 0.000000 47 H 4.962573 0.000000 48 H 2.477763 4.312638 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2688931 0.0619509 0.0588607 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3074.0903204564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= -0.004389 0.013937 0.003291 Rot= 1.000000 -0.000627 -0.000100 0.000679 Ang= -0.11 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 3.11D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3062 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2263 2159. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44035466 A.U. after 11 cycles NFock= 11 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 -0.000361544 -0.000102018 0.000117794 2 9 0.000114860 -0.000510799 0.000013641 3 9 0.000059239 -0.000041303 0.000058688 4 8 0.000120235 -0.000474156 0.000399312 5 7 0.000526670 0.000660605 -0.000923271 6 7 0.000436832 0.000290051 0.000131372 7 7 0.000903398 -0.001410143 -0.000956652 8 7 -0.001053215 0.000688578 0.000730379 9 7 -0.000394414 -0.000138436 0.000178276 10 6 -0.000135019 0.000056171 0.000042157 11 6 -0.000121148 0.000764562 -0.000649728 12 6 0.000660481 -0.000064088 -0.000277433 13 6 -0.000119772 0.000490145 -0.000140734 14 6 0.000079393 0.000187809 0.000081610 15 6 0.000510745 0.000205868 0.000081807 16 6 0.000167742 0.000055344 -0.000056556 17 6 0.000276414 -0.000192644 0.000315049 18 6 -0.000358054 -0.000087902 -0.000733229 19 6 -0.000245548 -0.000016924 -0.000294086 20 6 -0.000198669 -0.000116337 0.000180515 21 6 0.000136706 0.001447245 -0.001699590 22 6 -0.000300124 -0.000001865 0.000177989 23 6 -0.000033148 0.000071109 -0.000018265 24 6 -0.000092632 0.000099290 -0.000389354 25 6 -0.000377971 -0.001809671 0.002561845 26 6 -0.000281907 0.000141156 -0.000451056 27 6 -0.000316033 -0.000392013 0.000872509 28 6 -0.000277871 0.000152264 -0.000568633 29 6 0.000377703 -0.000118346 0.000582908 30 6 0.000072733 -0.000031160 0.000159936 31 6 0.000848104 0.000276368 -0.000354242 32 1 -0.000637429 -0.000114869 0.000445906 33 1 0.000248811 -0.000129950 -0.000088055 34 1 -0.000005038 0.000067712 -0.000048335 35 1 0.000083186 0.000154851 -0.000009316 36 1 0.000026177 0.000002729 0.000021734 37 1 0.000142317 -0.000062241 -0.000002057 38 1 -0.000115852 -0.000091262 0.000298785 39 1 0.000164063 0.000045222 0.000043423 40 1 0.000026536 0.000027214 -0.000078133 41 1 0.000014621 -0.000005695 0.000122336 42 1 -0.000211634 0.000175763 -0.000057220 43 1 -0.000151707 0.000037186 -0.000055992 44 1 -0.000058333 -0.000102812 0.000225971 45 1 -0.000036932 -0.000056567 0.000062916 46 1 -0.000359180 -0.000085856 0.000034983 47 1 0.000104637 0.000077140 -0.000190067 48 1 0.000141570 -0.000017327 0.000100163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561845 RMS 0.000470606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002136217 RMS 0.000386194 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= -3.38D-04 DEPred=-5.16D-04 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 2.5227D-01 7.6121D-01 Trust test= 6.54D-01 RLast= 2.54D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00225 0.00242 0.00287 0.00614 0.00788 Eigenvalues --- 0.00932 0.01104 0.01152 0.01389 0.01573 Eigenvalues --- 0.01584 0.01650 0.01655 0.01666 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 0.02188 0.02196 0.02197 Eigenvalues --- 0.02227 0.02228 0.02239 0.02304 0.02417 Eigenvalues --- 0.02466 0.02500 0.02601 0.03630 0.04616 Eigenvalues --- 0.04801 0.05038 0.05418 0.05494 0.05605 Eigenvalues --- 0.05811 0.06407 0.06859 0.09301 0.12786 Eigenvalues --- 0.14326 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 0.16092 0.16920 Eigenvalues --- 0.17047 0.18322 0.19135 0.21764 0.22183 Eigenvalues --- 0.22525 0.22822 0.23320 0.23620 0.23862 Eigenvalues --- 0.23992 0.24435 0.24629 0.24801 0.24987 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25395 0.26212 0.27160 0.27998 0.28360 Eigenvalues --- 0.28515 0.29786 0.31448 0.31833 0.34418 Eigenvalues --- 0.34474 0.34541 0.34625 0.34787 0.34971 Eigenvalues --- 0.35262 0.35348 0.35429 0.35438 0.35535 Eigenvalues --- 0.35596 0.35614 0.35651 0.35861 0.35916 Eigenvalues --- 0.36037 0.37374 0.40554 0.41103 0.41792 Eigenvalues --- 0.42173 0.42470 0.43108 0.44673 0.44970 Eigenvalues --- 0.46046 0.46131 0.46494 0.46684 0.46853 Eigenvalues --- 0.47104 0.47552 0.47739 0.48570 0.50531 Eigenvalues --- 0.51403 0.51867 0.53951 0.54318 0.57916 Eigenvalues --- 0.60092 0.64434 1.25139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.71949413D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.31372 0.18519 0.50109 Iteration 1 RMS(Cart)= 0.02967337 RMS(Int)= 0.00021132 Iteration 2 RMS(Cart)= 0.00038854 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34092 -0.00016 0.00238 -0.00279 -0.00041 3.34052 R2 3.25849 0.00000 0.00241 -0.00247 -0.00006 3.25843 R3 2.57398 0.00012 0.00206 -0.00206 0.00000 2.57398 R4 2.54857 -0.00006 -0.00336 0.00347 0.00011 2.54868 R5 2.67506 -0.00075 -0.00410 0.00338 -0.00072 2.67434 R6 1.84861 -0.00009 -0.00041 0.00045 0.00004 1.84865 R7 2.57659 -0.00148 -0.00187 0.00056 -0.00131 2.57529 R8 2.75503 -0.00020 -0.00188 0.00195 0.00008 2.75511 R9 2.54574 0.00078 0.00278 -0.00213 0.00065 2.54639 R10 2.45588 -0.00033 -0.00272 0.00258 -0.00014 2.45573 R11 2.61878 -0.00099 -0.00217 0.00116 -0.00101 2.61777 R12 2.50726 0.00047 0.00095 -0.00054 0.00041 2.50767 R13 2.51011 -0.00156 -0.00415 0.00296 -0.00118 2.50892 R14 2.56912 -0.00053 -0.00170 0.00111 -0.00058 2.56854 R15 2.20062 -0.00046 -0.00084 0.00069 -0.00015 2.20048 R16 2.97506 -0.00147 -0.00139 -0.00146 -0.00285 2.97221 R17 2.94117 -0.00067 -0.00121 0.00011 -0.00110 2.94008 R18 2.91610 -0.00022 -0.00074 0.00055 -0.00019 2.91591 R19 2.91070 -0.00024 -0.00071 0.00032 -0.00039 2.91031 R20 2.85885 -0.00046 -0.00139 0.00063 -0.00075 2.85810 R21 2.06455 0.00073 0.00189 -0.00111 0.00078 2.06533 R22 2.06288 0.00020 0.00043 -0.00015 0.00028 2.06316 R23 2.05765 -0.00006 0.00062 -0.00058 0.00004 2.05769 R24 2.64248 0.00000 -0.00088 0.00101 0.00013 2.64261 R25 2.64790 -0.00051 -0.00087 0.00036 -0.00051 2.64738 R26 2.06095 0.00011 -0.00032 0.00052 0.00021 2.06115 R27 2.06465 -0.00003 0.00026 -0.00032 -0.00006 2.06459 R28 2.06571 0.00011 0.00034 -0.00019 0.00015 2.06586 R29 2.62204 0.00022 -0.00008 0.00034 0.00026 2.62231 R30 2.63542 0.00016 -0.00031 0.00049 0.00018 2.63560 R31 2.04654 0.00009 0.00033 -0.00024 0.00009 2.04663 R32 2.59737 0.00041 0.00025 0.00019 0.00044 2.59781 R33 2.78647 -0.00024 -0.00025 -0.00010 -0.00035 2.78612 R34 2.62646 -0.00027 0.00025 -0.00058 -0.00033 2.62613 R35 2.04674 -0.00008 -0.00016 0.00004 -0.00011 2.04663 R36 2.62481 -0.00020 0.00014 -0.00041 -0.00026 2.62454 R37 2.04842 -0.00012 -0.00012 -0.00005 -0.00017 2.04824 R38 2.04220 -0.00003 0.00036 -0.00043 -0.00007 2.04213 R39 2.04095 -0.00014 -0.00023 0.00003 -0.00020 2.04075 R40 2.65952 -0.00029 -0.00161 0.00135 -0.00026 2.65927 R41 2.65980 -0.00102 -0.00177 0.00063 -0.00114 2.65866 R42 2.04338 -0.00023 -0.00035 0.00002 -0.00033 2.04305 R43 2.62179 0.00034 0.00036 0.00001 0.00037 2.62216 R44 2.04903 0.00008 0.00085 -0.00078 0.00007 2.04910 R45 2.62331 0.00050 0.00062 -0.00009 0.00053 2.62384 R46 2.04636 0.00028 0.00076 -0.00038 0.00038 2.04674 R47 2.65910 -0.00063 -0.00146 0.00079 -0.00067 2.65843 R48 2.04921 -0.00002 0.00026 -0.00030 -0.00004 2.04917 R49 2.65633 -0.00032 -0.00099 0.00066 -0.00033 2.65600 R50 2.04961 -0.00010 0.00015 -0.00031 -0.00016 2.04945 R51 2.70456 0.00050 0.00173 -0.00116 0.00057 2.70513 A1 1.55833 -0.00052 -0.00231 0.00147 -0.00084 1.55750 A2 1.87906 -0.00058 0.00049 -0.00181 -0.00133 1.87773 A3 2.10048 -0.00043 -0.00119 0.00095 -0.00023 2.10025 A4 1.90629 0.00029 -0.00066 0.00103 0.00037 1.90666 A5 2.27616 0.00014 0.00176 -0.00198 -0.00022 2.27594 A6 1.96374 -0.00018 0.00119 -0.00183 -0.00065 1.96309 A7 1.79592 -0.00166 -0.00314 -0.00010 -0.00324 1.79268 A8 1.79733 -0.00179 -0.00345 -0.00075 -0.00420 1.79313 A9 1.87271 0.00014 -0.00069 -0.00137 -0.00206 1.87065 A10 1.90579 -0.00043 -0.00138 0.00002 -0.00136 1.90443 A11 1.92928 0.00005 0.00108 0.00027 0.00135 1.93064 A12 1.91906 -0.00022 0.00027 -0.00128 -0.00101 1.91805 A13 1.90923 -0.00019 -0.00178 0.00303 0.00125 1.91048 A14 1.92702 0.00063 0.00240 -0.00070 0.00170 1.92872 A15 1.94588 0.00031 -0.00254 0.00268 0.00015 1.94603 A16 1.98131 -0.00047 -0.00315 0.00064 -0.00249 1.97881 A17 1.85083 -0.00007 0.00090 -0.00045 0.00045 1.85128 A18 1.91886 -0.00003 -0.00115 0.00037 -0.00076 1.91810 A19 1.89383 0.00009 0.00483 -0.00278 0.00205 1.89588 A20 1.86836 0.00018 0.00178 -0.00086 0.00092 1.86928 A21 1.95566 -0.00072 -0.00083 -0.00020 -0.00103 1.95463 A22 1.88790 0.00038 0.00164 -0.00013 0.00152 1.88942 A23 1.87400 0.00015 0.00116 -0.00184 -0.00068 1.87332 A24 1.89710 -0.00012 -0.00390 0.00334 -0.00055 1.89655 A25 1.94186 0.00038 0.00030 0.00018 0.00048 1.94234 A26 1.90613 -0.00005 0.00180 -0.00147 0.00034 1.90647 A27 2.14674 0.00030 0.00123 -0.00069 0.00055 2.14729 A28 2.10934 -0.00032 -0.00142 0.00090 -0.00051 2.10883 A29 2.02711 0.00002 0.00016 -0.00021 -0.00005 2.02705 A30 1.92885 -0.00022 -0.00504 0.00446 -0.00058 1.92827 A31 1.93229 0.00004 0.00028 -0.00004 0.00024 1.93253 A32 1.91771 0.00005 0.00125 -0.00109 0.00016 1.91786 A33 1.89921 0.00008 0.00119 -0.00114 0.00006 1.89926 A34 1.89576 0.00004 0.00124 -0.00143 -0.00019 1.89557 A35 1.88915 0.00002 0.00122 -0.00089 0.00032 1.88947 A36 1.97721 0.00057 0.00097 0.00013 0.00110 1.97831 A37 2.10679 -0.00019 0.00098 -0.00141 -0.00042 2.10637 A38 2.19844 -0.00038 -0.00174 0.00114 -0.00059 2.19785 A39 2.08139 0.00008 -0.00031 0.00056 0.00025 2.08164 A40 2.03981 0.00000 0.00032 -0.00045 -0.00013 2.03967 A41 2.16199 -0.00008 -0.00001 -0.00010 -0.00011 2.16188 A42 2.13356 0.00000 -0.00048 0.00053 0.00004 2.13361 A43 2.05893 -0.00015 -0.00342 0.00323 -0.00019 2.05874 A44 2.09067 0.00015 0.00390 -0.00375 0.00015 2.09082 A45 1.99858 0.00001 -0.00073 0.00076 0.00003 1.99861 A46 2.07882 -0.00074 -0.00349 0.00209 -0.00140 2.07742 A47 2.20578 0.00073 0.00422 -0.00285 0.00137 2.20714 A48 2.04637 0.00005 0.00085 -0.00073 0.00012 2.04649 A49 2.11168 0.00001 0.00050 -0.00050 0.00001 2.11168 A50 2.12514 -0.00006 -0.00135 0.00122 -0.00012 2.12501 A51 2.06743 0.00010 0.00143 -0.00129 0.00014 2.06757 A52 2.12105 -0.00003 0.00091 -0.00098 -0.00007 2.12098 A53 2.09470 -0.00007 -0.00234 0.00228 -0.00007 2.09463 A54 1.92677 0.00103 0.00271 -0.00034 0.00236 1.92914 A55 2.14388 -0.00024 -0.00034 0.00001 -0.00033 2.14355 A56 2.21250 -0.00079 -0.00235 0.00031 -0.00204 2.21045 A57 1.92687 0.00012 0.00089 -0.00053 0.00036 1.92724 A58 2.10510 -0.00013 0.00047 -0.00092 -0.00046 2.10464 A59 2.25120 0.00001 -0.00135 0.00145 0.00010 2.25130 A60 2.06908 -0.00002 0.00064 -0.00069 -0.00006 2.06902 A61 2.08420 0.00012 0.00131 -0.00111 0.00020 2.08439 A62 2.12991 -0.00010 -0.00195 0.00181 -0.00014 2.12977 A63 2.12247 0.00079 0.00327 -0.00173 0.00154 2.12402 A64 2.09027 -0.00060 -0.00302 0.00191 -0.00112 2.08915 A65 2.07045 -0.00018 -0.00024 -0.00018 -0.00042 2.07002 A66 1.99842 0.00214 0.00454 0.00017 0.00472 2.00313 A67 2.12516 -0.00097 -0.00154 -0.00051 -0.00206 2.12310 A68 2.15960 -0.00117 -0.00300 0.00035 -0.00265 2.15695 A69 2.11074 0.00013 0.00030 -0.00004 0.00026 2.11101 A70 2.10069 -0.00011 -0.00118 0.00095 -0.00022 2.10047 A71 2.07174 -0.00002 0.00087 -0.00091 -0.00005 2.07169 A72 2.11113 -0.00002 -0.00129 0.00127 -0.00002 2.11111 A73 2.07585 -0.00024 -0.00300 0.00236 -0.00063 2.07522 A74 2.09620 0.00026 0.00429 -0.00363 0.00066 2.09686 A75 2.09189 0.00023 0.00154 -0.00110 0.00044 2.09233 A76 2.09761 0.00012 0.00183 -0.00141 0.00042 2.09804 A77 2.09367 -0.00035 -0.00338 0.00251 -0.00086 2.09281 A78 2.09139 0.00040 0.00295 -0.00217 0.00078 2.09217 A79 2.09879 -0.00005 0.00038 -0.00036 0.00001 2.09881 A80 2.09300 -0.00035 -0.00333 0.00254 -0.00079 2.09221 A81 2.09076 -0.00055 -0.00326 0.00223 -0.00104 2.08973 A82 2.09542 0.00023 0.00097 -0.00051 0.00046 2.09588 A83 2.09700 0.00032 0.00229 -0.00171 0.00058 2.09758 A84 3.14118 -0.00000 -0.00037 0.00006 -0.00031 3.14087 A85 3.14088 0.00002 0.00008 0.00055 0.00063 3.14150 D1 0.00652 0.00001 -0.00029 0.00050 0.00021 0.00673 D2 3.10906 0.00006 0.00600 -0.00334 0.00265 3.11171 D3 -0.00263 -0.00006 -0.00082 -0.00083 -0.00165 -0.00428 D4 3.13323 -0.00003 -0.00001 -0.00074 -0.00075 3.13248 D5 -2.79168 0.00013 0.00967 -0.00420 0.00547 -2.78620 D6 -0.71236 -0.00028 0.00884 -0.00650 0.00235 -0.71001 D7 1.41088 0.00025 0.01162 -0.00718 0.00444 1.41532 D8 3.11560 0.00009 -0.00053 0.00230 0.00176 3.11737 D9 -0.00391 0.00019 0.00255 0.00229 0.00485 0.00094 D10 -1.00625 0.00033 0.00132 0.00682 0.00813 -0.99812 D11 1.08459 -0.00001 -0.00294 0.01076 0.00781 1.09240 D12 3.13968 0.00021 0.00068 0.00797 0.00864 -3.13486 D13 2.10795 0.00020 -0.00257 0.00688 0.00431 2.11227 D14 -2.08439 -0.00014 -0.00683 0.01082 0.00399 -2.08039 D15 -0.02930 0.00008 -0.00321 0.00804 0.00483 -0.02447 D16 -0.00143 -0.00017 -0.00225 -0.00233 -0.00458 -0.00601 D17 -3.13508 -0.00012 -0.00390 0.00104 -0.00285 -3.13793 D18 -3.11800 -0.00005 0.00131 -0.00239 -0.00108 -3.11908 D19 0.03154 0.00000 -0.00033 0.00098 0.00065 0.03218 D20 -0.00849 0.00004 0.00131 -0.00001 0.00130 -0.00720 D21 -3.10860 -0.00002 -0.00543 0.00413 -0.00130 -3.10990 D22 0.00653 -0.00009 -0.00200 -0.00066 -0.00267 0.00387 D23 -3.13247 -0.00004 -0.00060 -0.00030 -0.00089 -3.13336 D24 0.00814 -0.00015 -0.00211 -0.00159 -0.00370 0.00444 D25 -3.13929 -0.00007 -0.00186 0.00032 -0.00154 -3.14083 D26 0.00597 0.00007 0.00087 0.00126 0.00213 0.00810 D27 3.13923 0.00002 0.00261 -0.00228 0.00033 3.13956 D28 -0.00901 0.00005 0.00083 0.00026 0.00109 -0.00792 D29 3.13855 -0.00003 0.00057 -0.00169 -0.00112 3.13743 D30 -0.94296 0.00007 0.02594 -0.00078 0.02516 -0.91779 D31 1.23573 -0.00009 0.01995 0.00237 0.02232 1.25805 D32 -3.00103 -0.00017 0.02097 0.00138 0.02236 -2.97867 D33 -3.01373 0.00062 0.02785 0.00070 0.02855 -2.98518 D34 -0.83504 0.00046 0.02186 0.00385 0.02570 -0.80934 D35 1.21138 0.00039 0.02288 0.00287 0.02574 1.23712 D36 1.15051 0.00010 0.02584 0.00044 0.02628 1.17679 D37 -2.95399 -0.00005 0.01985 0.00359 0.02344 -2.93055 D38 -0.90757 -0.00013 0.02087 0.00261 0.02348 -0.88409 D39 1.14863 0.00014 -0.00014 0.01903 0.01889 1.16752 D40 -0.93682 0.00019 0.00088 0.01712 0.01800 -0.91883 D41 -3.03637 0.00010 0.00098 0.01666 0.01764 -3.01873 D42 -3.08424 -0.00007 -0.00163 0.01663 0.01500 -3.06923 D43 1.11349 -0.00002 -0.00061 0.01472 0.01411 1.12760 D44 -0.98606 -0.00011 -0.00050 0.01426 0.01376 -0.97230 D45 -0.97597 -0.00005 -0.00212 0.01912 0.01700 -0.95897 D46 -3.06143 0.00000 -0.00110 0.01721 0.01611 -3.04532 D47 1.12221 -0.00009 -0.00099 0.01675 0.01576 1.13797 D48 -3.07556 -0.00036 -0.02033 -0.00950 -0.02983 -3.10539 D49 0.06586 -0.00016 -0.01344 -0.01235 -0.02578 0.04008 D50 1.14922 -0.00045 -0.01905 -0.00982 -0.02888 1.12035 D51 -1.99254 -0.00025 -0.01216 -0.01268 -0.02483 -2.01737 D52 -0.96490 -0.00045 -0.01977 -0.00975 -0.02952 -0.99442 D53 2.17652 -0.00025 -0.01287 -0.01260 -0.02547 2.15105 D54 1.13413 -0.00020 -0.00572 -0.00157 -0.00729 1.12684 D55 -0.97145 -0.00018 -0.00407 -0.00306 -0.00714 -0.97859 D56 -3.05724 -0.00026 -0.00656 -0.00123 -0.00779 -3.06503 D57 -1.07905 0.00020 0.00113 -0.00470 -0.00356 -1.08262 D58 3.09855 0.00023 0.00278 -0.00619 -0.00341 3.09514 D59 1.01276 0.00014 0.00029 -0.00436 -0.00406 1.00870 D60 -3.11703 -0.00005 -0.00315 -0.00227 -0.00542 -3.12245 D61 1.06057 -0.00003 -0.00151 -0.00376 -0.00527 1.05530 D62 -1.02522 -0.00011 -0.00399 -0.00193 -0.00592 -1.03114 D63 1.96818 -0.00016 -0.00143 -0.00209 -0.00353 1.96466 D64 -1.21773 -0.00008 0.00576 -0.00648 -0.00072 -1.21845 D65 -2.12185 -0.00013 -0.00806 0.00225 -0.00581 -2.12767 D66 0.97541 -0.00005 -0.00087 -0.00214 -0.00301 0.97240 D67 -0.06800 0.00007 -0.00190 -0.00136 -0.00326 -0.07126 D68 3.02927 0.00015 0.00528 -0.00574 -0.00046 3.02881 D69 0.00078 -0.00022 0.00111 -0.00287 -0.00176 -0.00098 D70 3.13992 0.00007 0.00399 -0.00238 0.00160 3.14153 D71 -3.14065 -0.00041 -0.00549 -0.00014 -0.00563 3.13691 D72 -0.00151 -0.00012 -0.00262 0.00035 -0.00227 -0.00378 D73 -3.14061 -0.00004 -0.00378 0.00270 -0.00109 3.14149 D74 0.00840 -0.00011 -0.00394 0.00258 -0.00137 0.00703 D75 0.00083 0.00014 0.00266 0.00003 0.00269 0.00352 D76 -3.13335 0.00008 0.00249 -0.00008 0.00241 -3.13094 D77 3.14019 0.00030 0.00360 0.00009 0.00369 -3.13930 D78 -0.00006 0.00023 0.00267 0.00011 0.00278 0.00273 D79 0.00100 0.00001 0.00078 -0.00039 0.00040 0.00140 D80 -3.13925 -0.00005 -0.00014 -0.00037 -0.00051 -3.13976 D81 0.00029 -0.00007 -0.00091 -0.00035 -0.00127 -0.00098 D82 -3.14050 -0.00005 -0.00112 0.00039 -0.00073 -3.14124 D83 3.13434 -0.00001 -0.00078 -0.00021 -0.00099 3.13335 D84 -0.00645 0.00001 -0.00099 0.00053 -0.00045 -0.00691 D85 -0.00144 0.00010 0.00175 0.00101 0.00276 0.00132 D86 -3.13669 0.00006 0.00085 0.00093 0.00178 -3.13492 D87 3.13734 0.00004 0.00019 0.00063 0.00082 3.13816 D88 0.00209 0.00000 -0.00071 0.00054 -0.00016 0.00193 D89 -3.04786 -0.00004 0.00123 -0.00297 -0.00174 -3.04961 D90 0.09479 -0.00005 0.00136 -0.00355 -0.00219 0.09259 D91 0.09665 0.00002 0.00284 -0.00257 0.00027 0.09693 D92 -3.04388 0.00001 0.00297 -0.00315 -0.00018 -3.04406 D93 -3.14085 -0.00003 -0.00058 -0.00005 -0.00064 -3.14149 D94 0.00024 0.00007 0.00115 0.00004 0.00120 0.00144 D95 -0.00061 0.00004 0.00035 -0.00008 0.00027 -0.00034 D96 3.14048 0.00014 0.00209 0.00002 0.00211 -3.14060 D97 3.14023 0.00005 0.00066 0.00041 0.00107 3.14131 D98 -0.00086 -0.00005 -0.00109 0.00031 -0.00077 -0.00163 D99 -0.00215 0.00004 0.00087 -0.00032 0.00055 -0.00160 D100 3.13995 -0.00006 -0.00088 -0.00042 -0.00130 3.13865 D101 -3.13633 -0.00001 0.00042 -0.00074 -0.00032 -3.13665 D102 0.01164 0.00000 0.00133 -0.00134 -0.00001 0.01162 D103 0.00422 0.00000 0.00029 -0.00016 0.00013 0.00434 D104 -3.13100 0.00002 0.00120 -0.00077 0.00043 -3.13057 D105 3.13742 0.00001 -0.00065 0.00089 0.00024 3.13766 D106 -0.00196 0.00000 -0.00084 0.00096 0.00012 -0.00184 D107 -0.00315 -0.00001 -0.00052 0.00033 -0.00020 -0.00335 D108 3.14066 -0.00001 -0.00071 0.00040 -0.00032 3.14034 D109 -0.00243 0.00000 0.00014 -0.00012 0.00001 -0.00242 D110 -3.14087 0.00001 0.00042 -0.00022 0.00020 -3.14067 D111 3.13289 -0.00001 -0.00076 0.00048 -0.00029 3.13260 D112 -0.00555 -0.00000 -0.00048 0.00038 -0.00010 -0.00565 D113 0.00032 0.00001 0.00032 -0.00020 0.00012 0.00045 D114 -3.13969 -0.00001 -0.00004 -0.00011 -0.00015 -3.13984 D115 3.13967 0.00001 0.00051 -0.00026 0.00024 3.13992 D116 -0.00034 -0.00000 0.00014 -0.00017 -0.00003 -0.00037 D117 -0.00048 -0.00000 -0.00034 0.00025 -0.00009 -0.00056 D118 -3.14137 0.00001 0.00013 0.00017 0.00029 -3.14108 D119 3.13796 -0.00001 -0.00061 0.00034 -0.00027 3.13770 D120 -0.00293 0.00000 -0.00014 0.00026 0.00011 -0.00282 D121 0.00152 0.00000 0.00011 -0.00009 0.00002 0.00154 D122 -3.14076 -0.00001 -0.00036 -0.00000 -0.00036 -3.14113 D123 3.14154 0.00001 0.00048 -0.00019 0.00029 -3.14135 D124 -0.00075 -0.00000 0.00001 -0.00010 -0.00009 -0.00083 Item Value Threshold Converged? Maximum Force 0.002136 0.000002 NO RMS Force 0.000386 0.000001 NO Maximum Displacement 0.118023 0.000006 NO RMS Displacement 0.029628 0.000004 NO Predicted change in Energy=-8.677792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761964 -1.773381 2.575423 2 9 0 -3.568558 -1.118697 1.750642 3 9 0 -7.054819 -1.114772 -1.396487 4 8 0 -0.881287 0.258363 -1.299098 5 7 0 -2.121002 2.064165 0.695739 6 7 0 1.553283 -1.022392 0.242114 7 7 0 -1.816811 2.770678 -0.429200 8 7 0 -3.475012 3.796049 0.719207 9 7 0 8.671552 1.004393 -1.640131 10 6 0 -1.567935 -0.218699 -0.157295 11 6 0 -0.891224 -1.576330 0.258245 12 6 0 -1.424724 0.818349 0.993620 13 6 0 -3.056389 -0.464262 -0.481568 14 6 0 -0.813966 -2.554914 -0.928440 15 6 0 0.480490 -1.400428 0.870566 16 6 0 -3.982887 -0.897495 0.472089 17 6 0 -3.551749 -0.262882 -1.776437 18 6 0 2.666839 -0.992970 1.065577 19 6 0 -5.324643 -1.123621 0.199742 20 6 0 -4.891019 -0.475822 -2.102329 21 6 0 -3.112220 2.690928 1.359353 22 6 0 2.424812 -1.368244 2.365732 23 6 0 -5.755579 -0.903140 -1.102912 24 6 0 3.962755 -0.573163 0.501599 25 6 0 -2.658503 3.794727 -0.367426 26 6 0 5.149512 -0.626454 1.255948 27 6 0 4.027367 -0.104706 -0.823450 28 6 0 6.360006 -0.221924 0.711471 29 6 0 5.233065 0.301661 -1.379349 30 6 0 6.410605 0.246776 -0.613967 31 6 0 7.657167 0.664612 -1.180244 32 1 0 -1.533496 -2.011318 1.028150 33 1 0 -0.365284 1.043184 1.131511 34 1 0 -1.833945 0.432969 1.926189 35 1 0 -0.163001 -2.158188 -1.708513 36 1 0 -1.806096 -2.728367 -1.351784 37 1 0 -0.411972 -3.514714 -0.593357 38 1 0 -1.056467 1.218218 -1.369749 39 1 0 -2.857147 0.063048 -2.540798 40 1 0 -6.002525 -1.457739 0.975498 41 1 0 -5.261689 -0.316633 -3.108343 42 1 0 -3.522283 2.318926 2.287399 43 1 0 3.113002 -1.424327 3.196076 44 1 0 -2.676443 4.560997 -1.129895 45 1 0 5.133977 -0.992370 2.276563 46 1 0 3.117050 -0.062778 -1.408808 47 1 0 7.267367 -0.268889 1.303383 48 1 0 5.269456 0.662389 -2.401477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456714 0.000000 3 F 8.792721 4.696643 0.000000 4 O 4.673346 4.291693 6.325146 0.000000 5 N 5.154752 3.652239 6.231019 2.962632 0.000000 6 N 2.575752 5.340242 8.763160 3.153221 4.820061 7 N 6.027131 4.790362 6.593110 2.818449 1.362784 8 N 7.239893 5.022682 6.434853 4.828683 2.198480 9 N 9.383416 12.877311 15.870380 9.587993 11.093179 10 C 3.913210 2.907354 5.696002 1.415198 2.499003 11 C 2.853275 3.099160 6.398521 2.406555 3.867422 12 C 3.741760 2.986847 6.414634 2.421871 1.457942 13 C 5.063478 2.381883 4.153033 2.433435 2.941759 14 C 3.920638 4.102191 6.421941 2.838388 5.067760 15 C 1.767726 4.153154 7.874136 3.051797 4.336096 16 C 5.263535 1.362093 3.602159 3.754068 3.505434 17 C 6.310976 3.629461 3.625131 2.762411 3.684269 18 C 2.552885 6.274176 10.029318 4.443728 5.692650 19 C 6.566037 2.342894 2.354046 4.888743 4.546571 20 C 7.451257 4.124024 2.364001 4.154775 4.685479 21 C 6.034748 3.856760 6.133685 4.238136 1.347490 22 C 1.724288 6.030016 10.202056 5.196837 5.935885 23 C 7.534310 3.601708 1.348703 5.014608 5.024957 24 C 3.998291 7.653652 11.192989 5.234375 6.633648 25 C 7.166853 5.427352 6.670063 4.066003 2.100969 26 C 4.723032 8.745957 12.498783 6.609214 7.772621 27 C 4.999967 8.084071 11.142866 4.944992 6.694354 28 C 6.100771 10.022997 13.608754 7.530564 8.783732 29 C 6.319554 9.448959 12.369263 6.115032 7.841856 30 C 6.794143 10.345993 13.556688 7.324017 8.820801 31 C 8.221476 11.738279 14.820780 8.548940 10.054385 32 H 2.778454 2.336716 6.096529 3.315555 4.131007 33 H 3.359852 3.913824 7.469768 2.605775 2.077221 34 H 3.468174 2.333960 6.379122 3.367568 2.063300 35 H 4.399516 4.964283 6.977337 2.554070 5.238555 36 H 4.788516 3.914378 5.491337 3.127076 5.221100 37 H 3.801517 4.604266 7.108597 3.867097 5.975487 38 H 5.274537 4.637738 6.436131 0.978265 2.472873 39 H 6.530402 4.507670 4.507456 2.341792 3.875765 40 H 6.958283 2.576818 2.617492 5.860534 5.248647 41 H 8.409025 5.207661 2.604379 4.774087 5.477514 42 H 5.931670 3.479584 6.151431 4.907519 2.135855 43 H 2.456507 6.842947 11.161185 6.244388 6.768756 44 H 8.104096 6.430575 7.173256 4.665177 3.142551 45 H 4.451268 8.719327 12.730790 7.108662 8.029702 46 H 4.934236 7.469568 10.226132 4.012714 6.032429 47 H 6.797194 10.878395 14.598967 8.570383 9.692979 48 H 7.142827 9.925867 12.492240 6.261799 8.134899 6 7 8 9 10 6 N 0.000000 7 N 5.118162 0.000000 8 N 6.980598 2.262709 0.000000 9 N 7.636783 10.704759 12.684590 0.000000 10 C 3.247685 3.012017 4.530275 10.418342 0.000000 11 C 2.506536 4.497307 5.979205 10.085170 1.572823 12 C 3.580729 2.447394 3.625697 10.435806 1.555822 13 C 4.699394 3.464698 4.446049 11.876187 1.543032 14 C 3.053307 5.442139 7.080299 10.156290 2.573138 15 C 1.299519 4.936102 6.532401 8.898329 2.578571 16 C 5.542352 4.354274 4.727405 12.969714 2.586287 17 C 5.541909 3.745337 4.765401 12.289575 2.561072 18 C 1.385266 6.041731 7.795960 6.882361 4.475290 19 C 6.878802 5.278828 5.281489 14.276101 3.880620 20 C 6.879257 4.773875 5.311782 13.650933 3.859035 21 C 6.066621 2.209834 1.327666 12.275935 3.626426 22 C 2.321407 6.552380 8.011796 7.790899 4.860982 23 C 7.432549 5.428141 5.532041 14.562602 4.347299 24 C 2.464689 6.741738 8.628889 5.408184 5.581068 25 C 6.427699 1.327003 1.359213 11.737797 4.164262 26 C 3.757325 7.931575 9.707164 4.842696 6.876600 27 C 2.845816 6.525158 8.595427 4.844122 5.635971 28 C 4.895470 8.781636 10.624111 3.518115 7.975401 29 C 4.233563 7.529912 9.614847 3.519237 6.929488 30 C 5.092861 8.607821 10.587733 2.595935 8.005143 31 C 6.490492 9.734261 11.719182 1.164441 9.323582 32 H 3.335271 5.007157 6.131104 10.970745 2.149407 33 H 2.956101 2.743535 4.173568 9.452402 2.167888 34 H 4.053086 3.318589 3.931947 11.109034 2.199167 35 H 2.835596 5.354013 7.232992 9.383812 2.853373 36 H 4.091001 5.575911 7.045729 11.126443 2.789617 37 H 3.282059 6.442568 8.034444 10.199435 3.519961 38 H 3.798583 1.967966 4.105887 9.734125 1.948429 39 H 5.326789 3.587815 4.994466 11.602079 2.724434 40 H 7.603790 6.113337 5.835777 15.107354 4.741732 41 H 7.626762 5.345698 5.895465 14.072525 4.728858 42 H 6.411628 3.239232 2.154844 12.878009 4.029335 43 H 3.364546 7.419148 8.762941 7.757903 5.883010 44 H 7.137733 2.105988 2.154539 11.903225 5.002023 45 H 4.118404 8.354348 9.973414 5.642871 7.172019 46 H 2.468151 5.773309 7.929330 5.660817 4.851772 47 H 5.860445 9.734634 11.500595 3.501037 8.955371 48 H 4.861789 7.651793 9.799194 3.502980 7.250006 11 12 13 14 15 11 C 0.000000 12 C 2.561227 0.000000 13 C 2.544004 2.546291 0.000000 14 C 1.540070 3.930170 3.098222 0.000000 15 C 1.512442 2.927106 3.900537 2.498975 0.000000 16 C 3.172527 3.124150 1.398410 3.840648 4.509264 17 C 3.597703 3.656024 1.400935 3.669873 4.955763 18 C 3.694848 4.475147 5.952186 4.304854 2.232526 19 C 4.456857 4.428415 2.458438 4.864936 5.850316 20 C 4.773026 4.824414 2.448033 4.724722 6.208551 21 C 4.935053 2.547147 3.653401 6.167238 5.466779 22 C 3.934577 4.634955 6.242425 4.769637 2.452946 23 C 5.095869 5.110310 2.804337 5.213285 6.559761 24 C 4.962527 5.585993 7.088502 5.365576 3.598149 25 C 5.688847 3.497639 4.279057 6.635887 6.194799 26 C 6.195819 6.736235 8.389403 6.637287 4.748402 27 C 5.246740 5.820573 7.101110 5.427066 4.138711 28 C 7.390546 7.858995 9.494765 7.719976 5.998574 29 C 6.611769 7.086897 8.373034 6.702979 5.526861 30 C 7.576356 8.018940 9.494581 7.755178 6.331144 31 C 8.953551 9.339704 10.795499 9.065807 7.744347 32 H 1.092924 2.831967 2.644208 2.154406 2.110488 33 H 2.810882 1.091778 3.480871 4.170254 2.598973 34 H 2.776336 1.088882 2.845468 4.256372 3.135649 35 H 2.176466 4.213459 3.570220 1.090716 2.764042 36 H 2.180911 4.269140 2.728861 1.092533 3.454091 37 H 2.170770 4.724362 4.038650 1.093204 2.722089 38 H 3.238389 2.425082 2.760306 3.806585 3.773401 39 H 3.793027 3.887728 2.134990 3.691614 4.991893 40 H 5.162742 5.112452 3.433621 5.634706 6.484117 41 H 5.658773 5.730321 3.432941 5.435451 7.069579 42 H 5.119859 2.885368 3.953527 6.436685 5.644750 43 H 4.968681 5.520088 7.246253 5.806112 3.512647 44 H 6.540697 4.481466 5.081133 7.358369 7.036097 45 H 6.381039 6.923958 8.658422 6.934811 4.878348 46 H 4.597409 5.213038 6.255583 4.679143 3.733136 47 H 8.328525 8.765300 10.478748 8.689930 6.894158 48 H 7.073893 7.507533 8.618299 7.037677 6.155946 16 17 18 19 20 16 C 0.000000 17 C 2.375812 0.000000 18 C 6.676840 6.876111 0.000000 19 C 1.387665 2.790933 8.039311 0.000000 20 C 2.762270 1.394701 8.211228 2.430474 0.000000 21 C 3.797642 4.330284 6.859659 4.559638 5.017537 22 C 6.698216 7.355180 1.374704 8.050181 8.618663 23 C 2.371307 2.391742 8.697559 1.389686 1.388847 24 C 7.952313 7.858339 1.474350 9.308592 9.229259 25 C 4.947294 4.387184 7.303068 5.623178 5.121680 26 C 9.169985 9.221686 2.516792 10.539008 10.588341 27 C 8.152982 7.640433 2.491681 9.462833 9.017254 28 C 10.367697 10.219308 3.789379 11.730556 11.600323 29 C 9.476264 8.811887 3.773493 10.769873 10.179600 30 C 10.512542 10.042887 4.286446 11.842979 11.422086 31 C 11.860070 11.263015 5.717925 13.176857 12.633598 32 H 2.747603 3.872478 4.322180 3.980837 4.840517 33 H 4.157899 4.507275 3.652949 5.491674 5.766054 34 H 2.915903 4.140591 4.799063 4.193872 5.138147 35 H 4.575576 3.883351 4.130533 5.599493 5.033845 36 H 3.378909 3.050616 5.372372 4.166848 3.892817 37 H 4.553729 4.672504 4.311651 5.520931 5.619050 38 H 4.053707 2.930100 4.968216 5.115158 4.255612 39 H 3.356698 1.083029 6.680983 3.873923 2.149249 40 H 2.155512 3.873904 8.682280 1.083031 3.416522 41 H 3.846066 2.168123 8.985577 3.405675 1.083883 42 H 3.721944 4.814702 7.125078 4.411115 5.380870 43 H 7.619009 8.396056 2.219044 8.958923 9.645574 44 H 5.836804 4.945097 8.013570 6.410599 5.587443 45 H 9.294210 9.612533 2.748319 10.663636 10.951805 46 H 7.392133 6.681922 2.681516 8.658811 8.048649 47 H 11.298425 11.248938 4.663229 12.669148 12.628066 48 H 9.813076 8.891595 4.640505 11.054009 10.228405 21 22 23 24 25 21 C 0.000000 22 C 6.938904 0.000000 23 C 5.095824 8.897562 0.000000 24 C 7.838705 2.544094 9.855422 0.000000 25 C 2.099047 7.743804 5.674748 7.979644 0.000000 26 C 8.903479 3.034117 11.160725 1.407223 9.118513 27 C 7.972070 3.786237 9.819451 1.406905 7.753347 28 C 9.931139 4.419998 12.269614 2.431919 9.931314 29 C 9.102355 4.969960 11.057950 2.432482 8.689208 30 C 10.027565 5.231963 12.230184 2.812251 9.741532 31 C 11.248787 6.639577 13.504280 4.243744 10.810705 32 H 4.971236 4.227395 4.857517 5.705639 6.076465 33 H 3.211329 3.888820 6.151106 4.662755 3.882867 34 H 2.655874 4.644844 5.132236 6.053386 4.152346 35 H 6.451637 4.890834 5.763577 4.941534 6.592665 36 H 6.198790 5.794001 4.357959 6.431141 6.651791 37 H 7.043750 4.627190 5.969430 5.384226 7.650221 38 H 3.720617 5.723889 5.162655 5.648325 3.195241 39 H 4.709777 7.349947 3.376676 7.494799 4.323012 40 H 5.070764 8.541707 2.165260 10.015680 6.369798 41 H 5.798789 9.494929 2.147014 9.908978 5.585023 42 H 1.080651 6.997807 5.183003 8.220648 3.157879 43 H 7.685198 1.079918 9.869380 2.950724 8.558466 44 H 3.143790 8.567270 6.272048 8.549873 1.081135 45 H 9.077869 2.736568 11.402247 2.167485 9.519964 46 H 7.351831 4.053466 8.917585 2.150666 7.022951 47 H 10.793492 5.078140 13.258569 3.414074 10.854837 48 H 9.408045 5.911154 11.211090 3.414953 8.763643 26 27 28 29 30 26 C 0.000000 27 C 2.419779 0.000000 28 C 1.387586 2.794804 0.000000 29 C 2.795205 1.388476 2.432214 0.000000 30 C 2.418567 2.418107 1.406779 1.405497 0.000000 31 C 3.726958 3.727546 2.459097 2.459197 1.431494 32 H 6.828788 6.163343 8.099975 7.545348 8.420468 33 H 5.763345 4.943167 6.856125 6.180274 7.042274 34 H 7.095088 6.496506 8.309348 7.802977 8.629001 35 H 6.273519 4.749665 7.221846 5.939422 7.084785 36 H 7.720025 6.418102 8.787747 7.663656 8.769836 37 H 6.533918 5.602574 7.642299 6.859224 7.790815 38 H 6.986507 5.281472 7.836425 6.355973 7.567831 39 H 8.888042 7.097462 9.778261 8.176640 9.467717 40 H 11.186493 10.279380 12.426951 11.613754 12.630026 41 H 11.293190 9.568292 12.233714 10.654181 11.949133 42 H 9.216246 8.517546 10.324685 9.704150 10.553388 43 H 2.923709 4.328286 4.261698 5.329936 5.308785 44 H 9.687491 8.173357 10.388666 8.986907 10.072394 45 H 1.084339 3.409195 2.132193 3.879437 3.394175 46 H 3.398464 1.083088 3.877844 2.147371 3.402219 47 H 2.148351 3.879172 1.084375 3.414815 2.162448 48 H 3.879724 2.149741 3.414931 1.084524 2.161052 31 32 33 34 35 31 C 0.000000 32 H 9.823742 0.000000 33 H 8.357466 3.271908 0.000000 34 H 9.989234 2.621313 1.777875 0.000000 35 H 8.330805 3.064172 4.284324 4.766257 0.000000 36 H 10.054605 2.500512 4.739968 4.554112 1.775421 37 H 9.106164 2.479376 4.873580 4.894316 1.773618 38 H 8.733260 4.050602 2.600898 3.476247 3.509011 39 H 10.619030 4.335025 4.544877 4.597582 3.589570 40 H 13.990668 4.503492 6.169072 4.675002 6.464873 41 H 13.098751 5.820821 6.618176 6.136598 5.598881 42 H 11.821228 4.928691 3.595865 2.556910 6.877255 43 H 6.645696 5.160853 4.738092 5.434561 5.943546 44 H 11.043906 7.011335 4.778120 5.204812 7.197197 45 H 4.589291 6.859445 5.974654 7.120835 6.730374 46 H 4.603694 5.600282 4.450059 5.990019 3.903755 47 H 2.681747 8.975912 7.746511 9.149556 8.237192 48 H 2.681899 8.074107 6.661629 8.321035 6.160150 36 37 38 39 40 36 H 0.000000 37 H 1.771196 0.000000 38 H 4.017188 4.839298 0.000000 39 H 3.210991 4.750978 2.438898 0.000000 40 H 4.963946 6.160092 6.092981 4.956867 0.000000 41 H 4.565423 6.330295 4.802329 2.499617 4.304499 42 H 6.454775 7.211390 4.546046 5.370557 4.704878 43 H 6.825033 5.581664 6.724156 8.412294 9.382159 44 H 7.344493 8.404334 3.722368 4.717505 7.191709 45 H 8.021421 6.734702 7.516907 9.390364 11.221898 46 H 5.598749 5.003481 4.365859 6.081798 9.528771 47 H 9.768658 8.550161 8.868108 10.834838 13.327074 48 H 7.915966 7.279843 6.433562 8.149865 11.956440 41 42 43 44 45 41 H 0.000000 42 H 6.251858 0.000000 43 H 10.540784 7.672330 0.000000 44 H 5.864216 4.173755 9.383806 0.000000 45 H 11.727050 9.267990 2.261953 10.170865 0.000000 46 H 8.553136 7.963367 4.801957 7.417659 4.302801 47 H 13.283180 11.139194 4.709148 11.319365 2.453948 48 H 10.600149 10.100710 6.351163 8.941666 4.963933 46 47 48 46 H 0.000000 47 H 4.962216 0.000000 48 H 2.478731 4.311022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2705400 0.0620719 0.0588765 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.9823697180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= -0.002904 -0.002930 0.002923 Rot= 1.000000 0.000061 0.000032 0.000035 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 3.66D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1633 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1633 968. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44041797 A.U. after 10 cycles NFock= 10 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 -0.000200516 0.000014576 -0.000083885 2 9 0.000212253 0.000166519 0.000036337 3 9 0.000086523 0.000009147 0.000048998 4 8 0.000066375 0.000663038 0.000070304 5 7 -0.000025359 0.000037751 -0.000387500 6 7 0.000140654 0.000004622 0.000145859 7 7 0.000486186 -0.000359707 0.000052741 8 7 -0.000086704 -0.000126537 0.000043858 9 7 -0.000272622 -0.000071170 0.000116893 10 6 0.000041340 -0.000231023 0.000289382 11 6 0.000025274 0.000163668 -0.000297068 12 6 -0.000307528 0.000062083 -0.000248775 13 6 0.000065356 -0.000001340 -0.000270451 14 6 0.000040240 0.000130953 -0.000003318 15 6 0.000247101 -0.000080434 0.000097120 16 6 0.000105783 -0.000043857 0.000060482 17 6 0.000165094 -0.000017073 0.000191859 18 6 -0.000142327 0.000142237 -0.000243985 19 6 -0.000065286 0.000017373 -0.000151578 20 6 -0.000098788 -0.000067567 0.000100345 21 6 0.000285161 0.000548751 -0.000211423 22 6 -0.000015433 -0.000073464 0.000063605 23 6 -0.000093863 0.000017281 -0.000082578 24 6 0.000043269 0.000027141 -0.000145127 25 6 -0.000169456 -0.000317352 0.000339915 26 6 -0.000118391 0.000092696 -0.000267639 27 6 -0.000140046 -0.000150822 0.000315233 28 6 -0.000222986 0.000046686 -0.000252467 29 6 0.000168776 -0.000081784 0.000354353 30 6 0.000019999 0.000010255 0.000030652 31 6 0.000515344 0.000130786 -0.000199661 32 1 -0.000060865 -0.000080323 0.000101545 33 1 0.000060443 -0.000129543 -0.000012021 34 1 -0.000204138 -0.000144960 0.000178312 35 1 -0.000022887 0.000066039 0.000091355 36 1 -0.000125102 0.000045004 -0.000031629 37 1 0.000020789 -0.000048878 0.000019003 38 1 -0.000322209 -0.000337538 0.000038706 39 1 0.000078609 -0.000036612 0.000011207 40 1 0.000018652 0.000002979 -0.000033870 41 1 0.000002176 -0.000005140 0.000056601 42 1 -0.000107503 0.000013722 0.000023253 43 1 -0.000024237 0.000002117 -0.000041595 44 1 -0.000018366 0.000030124 0.000043510 45 1 -0.000031782 -0.000039433 0.000073376 46 1 -0.000157992 -0.000045290 0.000031381 47 1 0.000067201 0.000040037 -0.000085889 48 1 0.000071791 0.000004265 0.000024275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663038 RMS 0.000169042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659036 RMS 0.000155356 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= -6.33D-05 DEPred=-8.68D-05 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 4.2426D-01 3.4890D-01 Trust test= 7.30D-01 RLast= 1.16D-01 DXMaxT set to 3.49D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00233 0.00241 0.00576 0.00633 0.00817 Eigenvalues --- 0.00911 0.01100 0.01155 0.01401 0.01573 Eigenvalues --- 0.01585 0.01651 0.01655 0.01689 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02109 0.02114 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02250 0.02321 0.02429 Eigenvalues --- 0.02476 0.02500 0.02794 0.03706 0.04691 Eigenvalues --- 0.04836 0.04935 0.05417 0.05506 0.05607 Eigenvalues --- 0.05809 0.06551 0.06818 0.09357 0.12771 Eigenvalues --- 0.13862 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16018 0.16127 0.16997 Eigenvalues --- 0.17048 0.18406 0.19102 0.21458 0.22091 Eigenvalues --- 0.22432 0.22821 0.23213 0.23606 0.23825 Eigenvalues --- 0.24002 0.24175 0.24626 0.24813 0.24988 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25369 Eigenvalues --- 0.25390 0.26144 0.26965 0.27547 0.28048 Eigenvalues --- 0.28550 0.29205 0.31274 0.31977 0.34418 Eigenvalues --- 0.34507 0.34510 0.34588 0.34773 0.35060 Eigenvalues --- 0.35225 0.35366 0.35420 0.35438 0.35532 Eigenvalues --- 0.35574 0.35604 0.35642 0.35868 0.35892 Eigenvalues --- 0.36020 0.37571 0.40611 0.41112 0.41777 Eigenvalues --- 0.42324 0.42451 0.43178 0.44691 0.44909 Eigenvalues --- 0.45868 0.46098 0.46489 0.46649 0.46768 Eigenvalues --- 0.47085 0.47540 0.47645 0.48328 0.50275 Eigenvalues --- 0.51476 0.51948 0.53722 0.54482 0.57511 Eigenvalues --- 0.60105 0.64292 1.25277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-8.04354827D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.02899 0.23325 0.19736 0.59838 Iteration 1 RMS(Cart)= 0.01959230 RMS(Int)= 0.00007130 Iteration 2 RMS(Cart)= 0.00015917 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34052 -0.00016 0.00322 -0.00373 -0.00051 3.34001 R2 3.25843 0.00012 0.00290 -0.00299 -0.00009 3.25834 R3 2.57398 0.00007 0.00243 -0.00256 -0.00013 2.57385 R4 2.54868 -0.00010 -0.00408 0.00434 0.00027 2.54895 R5 2.67434 -0.00010 -0.00409 0.00410 0.00001 2.67435 R6 1.84865 -0.00028 -0.00052 0.00042 -0.00010 1.84855 R7 2.57529 -0.00036 -0.00086 0.00035 -0.00051 2.57478 R8 2.75511 -0.00029 -0.00227 0.00226 -0.00001 2.75510 R9 2.54639 0.00004 0.00261 -0.00259 0.00002 2.54641 R10 2.45573 -0.00016 -0.00307 0.00316 0.00010 2.45583 R11 2.61777 -0.00037 -0.00152 0.00110 -0.00042 2.61735 R12 2.50767 0.00008 0.00070 -0.00059 0.00012 2.50779 R13 2.50892 -0.00037 -0.00368 0.00341 -0.00027 2.50866 R14 2.56854 -0.00014 -0.00141 0.00125 -0.00016 2.56838 R15 2.20048 -0.00030 -0.00084 0.00078 -0.00006 2.20042 R16 2.97221 -0.00033 0.00129 -0.00256 -0.00128 2.97093 R17 2.94008 -0.00041 -0.00029 -0.00044 -0.00073 2.93934 R18 2.91591 -0.00046 -0.00067 0.00019 -0.00048 2.91543 R19 2.91031 -0.00019 -0.00044 0.00016 -0.00028 2.91003 R20 2.85810 -0.00007 -0.00087 0.00064 -0.00023 2.85787 R21 2.06533 0.00014 0.00142 -0.00122 0.00020 2.06553 R22 2.06316 0.00003 0.00022 -0.00012 0.00009 2.06325 R23 2.05769 0.00028 0.00070 -0.00046 0.00024 2.05793 R24 2.64261 -0.00026 -0.00117 0.00112 -0.00005 2.64257 R25 2.64738 -0.00032 -0.00050 0.00017 -0.00032 2.64706 R26 2.06115 -0.00006 -0.00058 0.00063 0.00005 2.06121 R27 2.06459 0.00012 0.00037 -0.00031 0.00006 2.06465 R28 2.06586 0.00006 0.00025 -0.00017 0.00008 2.06593 R29 2.62231 0.00006 -0.00036 0.00050 0.00014 2.62244 R30 2.63560 0.00010 -0.00055 0.00070 0.00016 2.63576 R31 2.04663 0.00003 0.00030 -0.00027 0.00003 2.04665 R32 2.59781 0.00013 -0.00016 0.00037 0.00022 2.59803 R33 2.78612 -0.00006 0.00007 -0.00023 -0.00016 2.78596 R34 2.62613 -0.00005 0.00064 -0.00080 -0.00017 2.62596 R35 2.04663 -0.00004 -0.00007 0.00001 -0.00006 2.04657 R36 2.62454 -0.00006 0.00044 -0.00058 -0.00014 2.62440 R37 2.04824 -0.00005 0.00003 -0.00013 -0.00010 2.04814 R38 2.04213 0.00005 0.00050 -0.00051 -0.00001 2.04212 R39 2.04075 -0.00005 -0.00007 -0.00002 -0.00009 2.04066 R40 2.65927 -0.00018 -0.00163 0.00154 -0.00008 2.65918 R41 2.65866 -0.00042 -0.00093 0.00037 -0.00055 2.65811 R42 2.04305 -0.00001 -0.00007 -0.00003 -0.00010 2.04295 R43 2.62216 0.00011 0.00005 0.00013 0.00017 2.62233 R44 2.04910 0.00008 0.00093 -0.00090 0.00003 2.04913 R45 2.62384 0.00021 0.00019 0.00009 0.00028 2.62412 R46 2.04674 0.00011 0.00051 -0.00034 0.00017 2.04691 R47 2.65843 -0.00028 -0.00103 0.00072 -0.00031 2.65812 R48 2.04917 0.00001 0.00035 -0.00038 -0.00003 2.04914 R49 2.65600 -0.00018 -0.00083 0.00068 -0.00016 2.65585 R50 2.04945 -0.00002 0.00034 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Maximum Force 0.000659 0.000002 NO RMS Force 0.000155 0.000001 NO Maximum Displacement 0.145055 0.000006 NO RMS Displacement 0.019621 0.000004 NO Predicted change in Energy=-3.645779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756739 -1.789794 2.568826 2 9 0 -3.574883 -1.104116 1.760327 3 9 0 -7.062794 -1.119911 -1.385235 4 8 0 -0.889151 0.255570 -1.296680 5 7 0 -2.101114 2.061914 0.694244 6 7 0 1.547695 -1.024864 0.239726 7 7 0 -1.775156 2.762185 -0.428172 8 7 0 -3.427630 3.815615 0.705344 9 7 0 8.658460 1.033139 -1.633500 10 6 0 -1.573494 -0.226963 -0.155786 11 6 0 -0.895094 -1.585356 0.251878 12 6 0 -1.427568 0.805228 0.998623 13 6 0 -3.062393 -0.471233 -0.477779 14 6 0 -0.814391 -2.555686 -0.941146 15 6 0 0.475816 -1.409635 0.865752 16 6 0 -3.989434 -0.893830 0.480078 17 6 0 -3.557602 -0.280147 -1.774079 18 6 0 2.660351 -0.996219 1.064054 19 6 0 -5.331941 -1.118953 0.210242 20 6 0 -4.897631 -0.492575 -2.097527 21 6 0 -3.087891 2.705182 1.348644 22 6 0 2.418364 -1.378238 2.362373 23 6 0 -5.762789 -0.908776 -1.094049 24 6 0 3.955010 -0.569656 0.502487 25 6 0 -2.601022 3.799512 -0.373399 26 6 0 5.141947 -0.621175 1.256593 27 6 0 4.018147 -0.096356 -0.820600 28 6 0 6.351063 -0.210188 0.713657 29 6 0 5.222538 0.316516 -1.374906 30 6 0 6.400313 0.263418 -0.609912 31 6 0 7.645499 0.687798 -1.174696 32 1 0 -1.537009 -2.026645 1.018639 33 1 0 -0.366317 1.013814 1.148039 34 1 0 -1.852593 0.424563 1.926194 35 1 0 -0.164459 -2.151612 -1.718342 36 1 0 -1.805883 -2.729349 -1.365983 37 1 0 -0.409335 -3.516441 -0.612413 38 1 0 -1.067191 1.215166 -1.362824 39 1 0 -2.862434 0.036554 -2.541817 40 1 0 -6.010312 -1.444509 0.989161 41 1 0 -5.268182 -0.341521 -3.104782 42 1 0 -3.512554 2.340318 2.272945 43 1 0 3.105863 -1.435906 3.193119 44 1 0 -2.599683 4.565638 -1.136152 45 1 0 5.127745 -0.990837 2.275892 46 1 0 3.107626 -0.055849 -1.405909 47 1 0 7.258613 -0.255892 1.305350 48 1 0 5.257737 0.680917 -2.395723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.459460 0.000000 3 F 8.787972 4.696842 0.000000 4 O 4.672751 4.290361 6.325635 0.000000 5 N 5.149469 3.651339 6.250321 2.948815 0.000000 6 N 2.575933 5.344091 8.762993 3.152503 4.800895 7 N 6.009410 4.793415 6.629160 2.796861 1.362515 8 N 7.238931 5.033728 6.476446 4.808939 2.198917 9 N 9.384332 12.874029 15.869943 9.585142 11.056455 10 C 3.911002 2.906277 5.695728 1.415204 2.497977 11 C 2.852823 3.112601 6.398226 2.405634 3.866879 12 C 3.737763 2.972667 6.414415 2.420833 1.457934 13 C 5.060255 2.381660 4.153008 2.433479 2.952038 14 C 3.921090 4.126177 6.426602 2.834635 5.064819 15 C 1.767456 4.159539 7.872834 3.051583 4.326850 16 C 5.262298 1.362024 3.602228 3.753630 3.513978 17 C 6.305030 3.629221 3.625297 2.763247 3.701246 18 C 2.553006 6.274917 10.027655 4.442860 5.671022 19 C 6.563915 2.343125 2.354018 4.888610 4.559651 20 C 7.445101 4.123915 2.364074 4.155597 4.705306 21 C 6.039440 3.862304 6.156727 4.222890 1.347503 22 C 1.724238 6.029645 10.198219 5.195927 5.919711 23 C 7.529748 3.601743 1.348844 5.014889 5.042902 24 C 3.998428 7.652915 11.191885 5.232962 6.605950 25 C 7.153432 5.435693 6.718031 4.042582 2.099766 26 C 4.724159 8.744719 12.497348 6.607725 7.744491 27 C 4.999273 8.082752 11.142430 4.942882 6.663200 28 C 6.101907 10.020930 13.607517 7.528551 8.752264 29 C 6.319250 9.446825 12.369026 6.112493 7.807923 30 C 6.794850 10.343729 13.556179 7.321749 8.786904 31 C 8.222374 11.735514 14.820460 8.546458 10.018862 32 H 2.778572 2.356712 6.093855 3.314955 4.140019 33 H 3.337680 3.892996 7.470814 2.612458 2.077008 34 H 3.482092 2.308821 6.363738 3.368040 2.064070 35 H 4.399924 4.982909 6.983008 2.549020 5.227333 36 H 4.788791 3.942659 5.497798 3.123290 5.223782 37 H 3.802805 4.633563 7.114009 3.863484 5.973902 38 H 5.273935 4.628354 6.434310 0.978212 2.453061 39 H 6.523238 4.507456 4.507563 2.343540 3.892786 40 H 6.957553 2.577184 2.617411 5.860173 5.259639 41 H 8.401607 5.207504 2.604490 4.775109 5.499038 42 H 5.947456 3.482927 6.161142 4.895981 2.135876 43 H 2.456290 6.840713 11.156288 6.243358 6.752165 44 H 8.086034 6.441018 7.232349 4.639868 3.141266 45 H 4.453070 8.718622 12.729091 7.107731 8.004829 46 H 4.932722 7.468590 10.225952 4.010379 6.002210 47 H 6.798793 10.876172 14.597550 8.568442 9.661788 48 H 7.142138 9.923420 12.492380 6.258838 8.099860 6 7 8 9 10 6 N 0.000000 7 N 5.082241 0.000000 8 N 6.957075 2.263900 0.000000 9 N 7.635924 10.644377 12.620853 0.000000 10 C 3.245750 3.008300 4.530099 10.414623 0.000000 11 C 2.506295 4.487549 5.982462 10.083728 1.572147 12 C 3.574542 2.446681 3.626113 10.426312 1.555433 13 C 4.698322 3.480579 4.462089 11.873383 1.542779 14 C 3.052429 5.428257 7.080496 10.153518 2.572155 15 C 1.299570 4.913777 6.524251 8.897701 2.577193 16 C 5.543891 4.369713 4.748183 12.967253 2.585691 17 C 5.538417 3.774170 4.789540 12.287256 2.560935 18 C 1.385042 6.002172 7.768265 6.882761 4.472718 19 C 6.880342 5.302973 5.312390 14.274530 3.880148 20 C 6.876649 4.809372 5.345792 13.649569 3.858859 21 C 6.052405 2.209887 1.327523 12.233793 3.626870 22 C 2.321329 6.520419 7.993591 7.792339 4.858136 23 C 7.432066 5.460821 5.568721 14.561404 4.346884 24 C 2.464026 6.693437 8.589245 5.408681 5.578092 25 C 6.392369 1.327065 1.359128 11.662616 4.161210 26 C 3.757078 7.882378 9.665745 4.843062 6.873672 27 C 2.844215 6.472064 8.548194 4.844489 5.632538 28 C 4.894962 8.727784 10.574970 3.518393 7.972127 29 C 4.232116 7.472972 9.560153 3.519373 6.925869 30 C 5.092099 8.550741 10.532638 2.596041 8.001769 31 C 6.489763 9.675181 11.658987 1.164410 9.320129 32 H 3.335516 5.008280 6.148545 10.970128 2.149293 33 H 2.940184 2.743369 4.173452 9.443725 2.167201 34 H 4.062877 3.318662 3.933249 11.114136 2.199323 35 H 2.834618 5.329567 7.220134 9.380498 2.851532 36 H 4.090238 5.571120 7.053865 11.123415 2.789358 37 H 3.280863 6.428107 8.037763 10.196382 3.519153 38 H 3.797833 1.941148 4.075699 9.731120 1.947568 39 H 5.320980 3.616453 5.014460 11.599535 2.724694 40 H 7.606656 6.135279 5.866830 15.105958 4.741168 41 H 7.622917 5.385022 5.931819 14.071451 4.728681 42 H 6.408162 3.239222 2.154318 12.849226 4.031081 43 H 3.364427 7.386614 8.743799 7.760397 5.879888 44 H 7.095598 2.105593 2.153866 11.809814 4.998321 45 H 4.118724 8.309463 9.937960 5.643206 7.169600 46 H 2.465865 5.721787 7.883856 5.661224 4.848192 47 H 5.860159 9.681057 11.451330 3.501145 8.952199 48 H 4.860010 7.593716 9.740562 3.502851 7.246191 11 12 13 14 15 11 C 0.000000 12 C 2.560478 0.000000 13 C 2.543787 2.545931 0.000000 14 C 1.539922 3.928668 3.100511 0.000000 15 C 1.512320 2.923378 3.899307 2.498589 0.000000 16 C 3.178871 3.117506 1.398386 3.855197 4.511458 17 C 3.591242 3.661005 1.400764 3.660200 4.951051 18 C 3.694307 4.467726 5.950013 4.304253 2.232136 19 C 4.461488 4.423590 2.458407 4.878335 5.851856 20 C 4.768036 4.828227 2.447884 4.718738 6.204510 21 C 4.941657 2.547355 3.664162 6.171603 5.464880 22 C 3.933967 4.628016 6.239216 4.769730 2.452418 23 C 5.095462 5.109915 2.804171 5.217503 6.558344 24 C 4.961649 5.577509 7.086222 5.364287 3.597544 25 C 5.683130 3.496452 4.296861 6.625929 6.175568 26 C 6.195560 6.727533 8.386997 6.637044 4.748390 27 C 5.244737 5.811905 7.098740 5.423676 4.137222 28 C 7.389934 7.849801 9.492145 7.719033 5.998361 29 C 6.609762 7.077880 8.370511 6.699418 5.525533 30 C 7.575198 8.009786 9.492101 7.753001 6.330590 31 C 8.952322 9.330469 10.792960 9.063359 7.743837 32 H 1.093030 2.834057 2.642985 2.154720 2.110815 33 H 2.799713 1.091827 3.481015 4.160143 2.581081 34 H 2.785662 1.089009 2.836398 4.263964 3.148064 35 H 2.176290 4.209542 3.572211 1.090743 2.763698 36 H 2.180763 4.269393 2.732547 1.092566 3.453756 37 H 2.170725 4.723246 4.041056 1.093245 2.721598 38 H 3.237253 2.423707 2.758274 3.802769 3.773196 39 H 3.782294 3.896719 2.134967 3.671013 4.984667 40 H 5.169998 5.105188 3.433570 5.653175 6.487395 41 H 5.651388 5.736139 3.432707 5.424030 7.063959 42 H 5.132906 2.885752 3.959033 6.448358 5.652382 43 H 4.967987 5.512757 7.242476 5.806414 3.512047 44 H 6.531997 4.480157 5.100747 7.344288 7.012147 45 H 6.381589 6.915879 8.656272 6.935926 4.878968 46 H 4.594498 5.204922 6.253247 4.674121 3.730899 47 H 8.328278 8.756128 10.476119 8.689602 6.894252 48 H 7.071288 7.498689 8.615713 7.032932 6.154218 16 17 18 19 20 16 C 0.000000 17 C 2.375775 0.000000 18 C 6.676163 6.872459 0.000000 19 C 1.387738 2.790950 8.038706 0.000000 20 C 2.762222 1.394784 8.208065 2.430385 0.000000 21 C 3.810522 4.345598 6.842781 4.577743 5.037550 22 C 6.696086 7.350388 1.374820 8.047740 8.613878 23 C 2.371263 2.391750 8.695651 1.389597 1.388773 24 C 7.951087 7.855310 1.474264 9.307770 9.226877 25 C 4.968256 4.418208 7.262738 5.655957 5.164208 26 C 9.168393 9.218645 2.517151 10.537787 10.585829 27 C 8.151631 7.637727 2.491041 9.462161 9.015466 28 C 10.365703 10.216426 3.789720 11.729103 11.598086 29 C 9.474509 8.809438 3.773142 10.768950 10.178144 30 C 10.510668 10.040459 4.286743 11.841849 11.420511 31 C 11.857971 11.260801 5.718358 13.175597 12.632300 32 H 2.754579 3.864236 4.322230 3.984836 4.832974 33 H 4.148765 4.516348 3.634282 5.485032 5.773708 34 H 2.897499 4.134694 4.809217 4.175260 5.128716 35 H 4.587537 3.875423 4.129917 5.611478 5.029821 36 H 3.397788 3.038692 5.371784 4.184608 3.885514 37 H 4.570419 4.662043 4.311036 5.536854 5.611962 38 H 4.047673 2.933809 4.967347 5.109867 4.257750 39 H 3.356724 1.083042 6.676083 3.873950 2.149279 40 H 2.155542 3.873889 8.682567 1.083000 3.416413 41 H 3.845967 2.168092 8.981618 3.405561 1.083831 42 H 3.728472 4.821542 7.120298 4.419442 5.389317 43 H 7.615621 8.391102 2.219171 8.955141 9.640369 44 H 5.860836 4.980581 7.965119 6.449231 5.638291 45 H 9.292863 9.609505 2.748929 10.662474 10.949119 46 H 7.391036 6.679155 2.680498 8.658431 8.046937 47 H 11.296309 11.246064 4.663724 12.667524 12.625761 48 H 9.811230 8.889335 4.639963 11.053138 10.227292 21 22 23 24 25 21 C 0.000000 22 C 6.929706 0.000000 23 C 5.116886 8.893735 0.000000 24 C 7.813003 2.544457 9.853910 0.000000 25 C 2.097626 7.712833 5.717000 7.927065 0.000000 26 C 8.877126 3.035424 11.158920 1.407178 9.063825 27 C 7.940404 3.786007 9.818427 1.406613 7.693580 28 C 9.899316 4.421394 12.267895 2.432053 9.869104 29 C 9.065687 4.970195 11.057017 2.432392 8.622202 30 C 9.991205 5.233110 12.229043 2.812642 9.673879 31 C 11.209048 6.640957 13.503250 4.244272 10.738530 32 H 4.990424 4.227414 4.854925 5.705393 6.083913 33 H 3.210597 3.866649 6.151847 4.647363 3.881854 34 H 2.657207 4.656331 5.117548 6.061655 4.151934 35 H 6.445255 4.890942 5.768508 4.940110 6.569748 36 H 6.208613 5.793997 4.364120 6.429878 6.651578 37 H 7.051879 4.627867 5.974224 5.382755 7.640928 38 H 3.695327 5.722931 5.160621 5.646900 3.163928 39 H 4.723145 7.344355 3.376647 7.490849 4.350888 40 H 5.088193 8.540063 2.165188 10.015481 6.401530 41 H 5.819715 9.489339 2.146966 9.906145 5.632260 42 H 1.080646 7.000817 5.191995 8.207739 3.156466 43 H 7.675499 1.079870 9.864617 2.951430 8.526323 44 H 3.142269 8.529370 6.322675 8.486483 1.081084 45 H 9.056325 2.738303 11.400305 2.167410 9.471010 46 H 7.320880 4.052622 8.916782 2.150356 6.965525 47 H 10.761969 5.079859 13.256707 3.414210 10.792446 48 H 9.368428 5.911145 11.210418 3.414769 8.693418 26 27 28 29 30 26 C 0.000000 27 C 2.419317 0.000000 28 C 1.387678 2.794531 0.000000 29 C 2.794735 1.388623 2.431683 0.000000 30 C 2.418642 2.418376 1.406615 1.405415 0.000000 31 C 3.727244 3.727997 2.459232 2.459406 1.431631 32 H 6.829380 6.161865 8.100260 7.543934 8.420075 33 H 5.746821 4.932702 6.841788 6.171448 7.031414 34 H 7.103909 6.502448 8.317038 7.808099 8.635292 35 H 6.272991 4.745968 7.220511 5.935431 7.082176 36 H 7.719756 6.414781 8.786742 7.660030 8.767551 37 H 6.533949 5.598475 7.641515 6.854994 7.788367 38 H 6.984762 5.279656 7.834150 6.353614 7.565470 39 H 8.884292 7.093846 9.774841 8.173544 9.464788 40 H 11.185807 10.279238 12.425902 11.613222 12.629238 41 H 11.290287 9.566269 12.231295 10.652731 11.947557 42 H 9.203467 8.498168 10.306668 9.680104 10.530399 43 H 2.925672 4.328579 4.263970 5.330867 5.310758 44 H 9.620868 8.101200 10.312428 8.905009 9.989293 45 H 1.084354 3.408749 2.132252 3.878980 3.394180 46 H 3.398083 1.083178 3.877662 2.147666 3.402548 47 H 2.148507 3.878883 1.084360 3.414239 2.162081 48 H 3.879208 2.149825 3.414334 1.084479 2.160765 31 32 33 34 35 31 C 0.000000 32 H 9.823308 0.000000 33 H 8.348089 3.260621 0.000000 34 H 9.994927 2.632806 1.778133 0.000000 35 H 8.327860 3.064404 4.275138 4.771700 0.000000 36 H 10.051970 2.500501 4.733278 4.559360 1.775446 37 H 9.103414 2.480216 4.860478 4.905000 1.773640 38 H 8.730664 4.049869 2.614613 3.472687 3.503786 39 H 10.616487 4.323238 4.560775 4.597114 3.570049 40 H 13.989645 4.511118 6.158187 4.653825 6.481092 41 H 13.097629 5.810670 6.629607 6.128936 5.589869 42 H 11.794880 4.954435 3.594973 2.558481 6.878775 43 H 6.648024 5.160775 4.715879 5.445432 5.943878 44 H 10.954583 7.016452 4.777123 5.204288 7.168732 45 H 4.589495 6.860942 5.956123 7.130972 6.731175 46 H 4.604211 5.597777 4.442421 5.994787 3.898253 47 H 2.681578 8.976677 7.731524 9.157649 8.236411 48 H 2.681858 8.072009 6.655754 8.324751 6.154858 36 37 38 39 40 36 H 0.000000 37 H 1.771363 0.000000 38 H 4.013088 4.835700 0.000000 39 H 3.185766 4.729066 2.449907 0.000000 40 H 4.987458 6.182950 6.086061 4.956863 0.000000 41 H 4.551116 6.316677 4.806872 2.499499 4.304382 42 H 6.469624 7.228892 4.523779 5.376980 4.712941 43 H 6.825221 5.582770 6.723034 8.407033 9.378814 44 H 7.341647 8.389990 3.691284 4.749478 7.229883 45 H 8.022522 6.736485 7.515580 9.386629 11.221310 46 H 5.593904 4.997434 4.364222 6.077864 9.528983 47 H 9.768269 8.550229 8.865787 10.831519 13.325807 48 H 7.911068 7.274181 6.430942 8.147007 11.955910 41 42 43 44 45 41 H 0.000000 42 H 6.260546 0.000000 43 H 10.534983 7.675287 0.000000 44 H 5.922551 4.172208 9.344216 0.000000 45 H 11.723846 9.260203 2.264375 10.110866 0.000000 46 H 8.551136 7.943699 4.801626 7.348761 4.302411 47 H 13.280707 11.121806 4.711839 11.242512 2.454118 48 H 10.599203 10.073136 6.351901 8.855317 4.963431 46 47 48 46 H 0.000000 47 H 4.962019 0.000000 48 H 2.479019 4.310343 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699220 0.0622482 0.0589625 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.5658120861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= 0.000158 0.000658 0.001031 Rot= 1.000000 -0.000093 -0.000094 -0.000006 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= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1633 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3323 2893. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44043356 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.000133407 0.000004068 -0.000092608 2 9 0.000142412 -0.000147337 0.000033733 3 9 0.000173173 0.000038938 0.000064829 4 8 -0.000048084 -0.000313139 0.000093301 5 7 -0.000199921 -0.000482679 0.000092362 6 7 -0.000043952 -0.000145467 0.000189172 7 7 -0.000266493 0.000466314 0.000429359 8 7 0.000413405 -0.000330805 -0.000247598 9 7 -0.000214491 -0.000064837 0.000100287 10 6 0.000131812 0.000084750 -0.000068005 11 6 0.000024868 0.000017622 -0.000196732 12 6 0.000027070 0.000158916 0.000015394 13 6 0.000076928 0.000054185 -0.000154714 14 6 -0.000010496 0.000002384 -0.000033964 15 6 0.000183714 -0.000152512 0.000060433 16 6 -0.000009701 -0.000020119 -0.000024387 17 6 0.000056214 -0.000058838 0.000036815 18 6 -0.000060686 0.000170563 -0.000036808 19 6 0.000040751 0.000032101 -0.000025816 20 6 -0.000013846 -0.000051576 0.000086556 21 6 0.000210676 0.000174738 0.000152522 22 6 0.000098400 -0.000058984 0.000004455 23 6 -0.000229820 -0.000039384 -0.000143154 24 6 0.000116072 -0.000004818 -0.000028441 25 6 -0.000280074 0.000428567 -0.000373320 26 6 -0.000046879 0.000077900 -0.000188346 27 6 -0.000059272 -0.000031643 0.000028252 28 6 -0.000217336 -0.000007315 -0.000104337 29 6 0.000063734 -0.000080117 0.000277428 30 6 0.000015689 0.000016428 -0.000030400 31 6 0.000355401 0.000109321 -0.000149908 32 1 -0.000082317 -0.000100093 0.000167070 33 1 -0.000052231 0.000023272 -0.000049934 34 1 -0.000044498 -0.000018771 -0.000004306 35 1 -0.000050517 0.000057569 0.000142402 36 1 -0.000110669 0.000029725 -0.000027508 37 1 -0.000018812 -0.000038568 0.000018425 38 1 0.000017466 0.000163294 -0.000126851 39 1 0.000110828 0.000053865 0.000053704 40 1 -0.000002977 0.000004090 -0.000018750 41 1 -0.000020293 -0.000002917 0.000025980 42 1 -0.000050261 -0.000043752 0.000048202 43 1 0.000027859 -0.000010952 -0.000034957 44 1 -0.000013508 0.000056481 -0.000026482 45 1 -0.000027203 -0.000031884 0.000080137 46 1 -0.000078915 -0.000028260 0.000039885 47 1 0.000055537 0.000024356 -0.000040029 48 1 0.000044649 0.000015319 -0.000013346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482679 RMS 0.000140188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537583 RMS 0.000122901 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= -1.56D-05 DEPred=-3.65D-05 R= 4.28D-01 Trust test= 4.28D-01 RLast= 7.21D-02 DXMaxT set to 3.49D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00310 0.00615 0.00717 0.00821 Eigenvalues --- 0.00952 0.01097 0.01155 0.01440 0.01572 Eigenvalues --- 0.01605 0.01652 0.01655 0.01713 0.01736 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02105 0.02114 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02261 0.02355 0.02427 Eigenvalues --- 0.02478 0.02500 0.02868 0.03741 0.04738 Eigenvalues --- 0.04839 0.05080 0.05478 0.05507 0.05605 Eigenvalues --- 0.05806 0.06626 0.07258 0.09342 0.12832 Eigenvalues --- 0.14800 0.15948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16125 0.16957 Eigenvalues --- 0.17208 0.18586 0.19150 0.21860 0.22215 Eigenvalues --- 0.22382 0.22858 0.23001 0.23513 0.23650 Eigenvalues --- 0.23973 0.24157 0.24723 0.24776 0.24862 Eigenvalues --- 0.24991 0.25000 0.25000 0.25000 0.25050 Eigenvalues --- 0.25502 0.26678 0.27016 0.27945 0.28531 Eigenvalues --- 0.29186 0.31053 0.31870 0.32445 0.34414 Eigenvalues --- 0.34435 0.34528 0.34629 0.34858 0.35077 Eigenvalues --- 0.35218 0.35372 0.35415 0.35438 0.35527 Eigenvalues --- 0.35553 0.35605 0.35640 0.35869 0.35938 Eigenvalues --- 0.36015 0.38675 0.40554 0.41101 0.41791 Eigenvalues --- 0.42278 0.42425 0.43132 0.44447 0.44750 Eigenvalues --- 0.45771 0.46093 0.46535 0.46683 0.46951 Eigenvalues --- 0.47126 0.47523 0.47583 0.48164 0.50640 Eigenvalues --- 0.51376 0.52246 0.53563 0.54319 0.57699 Eigenvalues --- 0.60310 0.64414 1.25309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.38031242D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47468 0.30509 0.17789 0.06157 -0.01923 Iteration 1 RMS(Cart)= 0.01492736 RMS(Int)= 0.00002285 Iteration 2 RMS(Cart)= 0.00007252 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34001 -0.00008 0.00038 -0.00069 -0.00031 3.33970 R2 3.25834 0.00016 0.00008 0.00031 0.00039 3.25873 R3 2.57385 0.00010 0.00008 0.00007 0.00015 2.57400 R4 2.54895 -0.00019 -0.00019 -0.00005 -0.00024 2.54871 R5 2.67435 -0.00004 0.00014 -0.00039 -0.00025 2.67410 R6 1.84855 0.00016 0.00002 0.00007 0.00009 1.84864 R7 2.57478 0.00030 0.00056 -0.00057 -0.00001 2.57477 R8 2.75510 0.00031 -0.00007 0.00042 0.00036 2.75545 R9 2.54641 -0.00007 -0.00015 0.00023 0.00007 2.54648 R10 2.45583 -0.00018 -0.00004 -0.00022 -0.00026 2.45557 R11 2.61735 -0.00012 0.00045 -0.00094 -0.00049 2.61686 R12 2.50779 0.00004 -0.00016 0.00031 0.00015 2.50794 R13 2.50866 0.00010 0.00040 -0.00067 -0.00027 2.50838 R14 2.56838 -0.00028 0.00023 -0.00071 -0.00048 2.56790 R15 2.20042 -0.00025 0.00006 -0.00025 -0.00019 2.20023 R16 2.97093 0.00017 0.00132 -0.00163 -0.00031 2.97062 R17 2.93934 0.00028 0.00061 -0.00051 0.00010 2.93944 R18 2.91543 -0.00028 0.00026 -0.00113 -0.00086 2.91457 R19 2.91003 -0.00012 0.00023 -0.00066 -0.00043 2.90960 R20 2.85787 0.00008 0.00030 -0.00034 -0.00005 2.85783 R21 2.06553 0.00021 -0.00023 0.00070 0.00047 2.06599 R22 2.06325 -0.00005 -0.00011 0.00009 -0.00002 2.06323 R23 2.05793 0.00002 -0.00016 0.00043 0.00027 2.05820 R24 2.64257 -0.00009 -0.00003 -0.00018 -0.00020 2.64236 R25 2.64706 -0.00018 0.00028 -0.00073 -0.00045 2.64661 R26 2.06121 -0.00011 -0.00008 -0.00010 -0.00018 2.06103 R27 2.06465 0.00011 -0.00002 0.00025 0.00023 2.06489 R28 2.06593 0.00003 -0.00007 0.00019 0.00011 2.06605 R29 2.62244 0.00000 -0.00014 0.00020 0.00006 2.62251 R30 2.63576 0.00005 -0.00013 0.00026 0.00013 2.63589 R31 2.04665 0.00005 -0.00003 0.00013 0.00010 2.04675 R32 2.59803 -0.00000 -0.00022 0.00035 0.00013 2.59816 R33 2.78596 0.00001 0.00017 -0.00025 -0.00008 2.78587 R34 2.62596 0.00003 0.00017 -0.00020 -0.00003 2.62593 R35 2.04657 -0.00001 0.00006 -0.00012 -0.00006 2.04651 R36 2.62440 -0.00003 0.00014 -0.00023 -0.00009 2.62431 R37 2.04814 -0.00002 0.00009 -0.00018 -0.00009 2.04806 R38 2.04212 0.00007 0.00002 0.00011 0.00013 2.04226 R39 2.04066 -0.00001 0.00009 -0.00016 -0.00007 2.04059 R40 2.65918 -0.00014 0.00010 -0.00041 -0.00031 2.65887 R41 2.65811 -0.00015 0.00055 -0.00112 -0.00057 2.65755 R42 2.04295 0.00006 0.00013 -0.00009 0.00004 2.04299 R43 2.62233 -0.00000 -0.00018 0.00028 0.00010 2.62244 R44 2.04913 0.00009 -0.00003 0.00023 0.00020 2.04934 R45 2.62412 0.00007 -0.00027 0.00054 0.00027 2.62439 R46 2.04691 0.00004 -0.00018 0.00038 0.00020 2.04711 R47 2.65812 -0.00011 0.00031 -0.00070 -0.00039 2.65773 R48 2.04914 0.00002 0.00003 0.00001 0.00004 2.04918 R49 2.65585 -0.00011 0.00015 -0.00042 -0.00027 2.65558 R50 2.04937 0.00002 0.00008 -0.00009 -0.00001 2.04936 R51 2.70539 0.00015 -0.00026 0.00071 0.00045 2.70584 A1 1.55725 -0.00002 0.00031 -0.00053 -0.00022 1.55703 A2 1.87651 0.00023 0.00086 -0.00064 0.00021 1.87672 A3 2.09957 0.00052 0.00030 0.00042 0.00071 2.10028 A4 1.90699 -0.00039 -0.00023 -0.00045 -0.00068 1.90632 A5 2.27629 -0.00013 -0.00005 0.00009 0.00003 2.27632 A6 1.96277 0.00014 0.00033 -0.00016 0.00017 1.96294 A7 1.79144 0.00047 0.00138 -0.00098 0.00039 1.79184 A8 1.79165 0.00040 0.00177 -0.00179 -0.00002 1.79162 A9 1.87023 0.00002 0.00090 -0.00108 -0.00018 1.87005 A10 1.90360 0.00001 0.00059 -0.00001 0.00059 1.90418 A11 1.93094 0.00002 -0.00058 0.00047 -0.00011 1.93083 A12 1.91819 0.00025 0.00017 0.00111 0.00128 1.91947 A13 1.91108 -0.00035 -0.00077 -0.00076 -0.00153 1.90955 A14 1.92891 0.00005 -0.00027 0.00024 -0.00003 1.92888 A15 1.94568 -0.00028 0.00018 -0.00146 -0.00128 1.94440 A16 1.97798 0.00028 0.00103 -0.00042 0.00061 1.97859 A17 1.85180 0.00002 -0.00047 0.00091 0.00044 1.85224 A18 1.91791 0.00002 0.00030 -0.00031 -0.00001 1.91790 A19 1.89637 0.00004 -0.00073 0.00071 -0.00002 1.89635 A20 1.86976 -0.00008 -0.00045 0.00078 0.00033 1.87008 A21 1.95380 0.00054 0.00053 0.00049 0.00102 1.95483 A22 1.88909 -0.00008 -0.00032 0.00064 0.00032 1.88941 A23 1.87425 -0.00026 -0.00012 -0.00047 -0.00059 1.87366 A24 1.89603 -0.00014 0.00029 -0.00071 -0.00043 1.89561 A25 1.94290 -0.00015 -0.00025 -0.00028 -0.00053 1.94237 A26 1.90665 0.00010 -0.00015 0.00038 0.00023 1.90688 A27 2.14679 -0.00008 0.00014 -0.00063 -0.00049 2.14630 A28 2.10916 -0.00003 -0.00008 0.00021 0.00014 2.10929 A29 2.02723 0.00011 -0.00006 0.00041 0.00034 2.02757 A30 1.92818 -0.00016 0.00015 -0.00109 -0.00094 1.92723 A31 1.93248 -0.00004 -0.00003 -0.00018 -0.00021 1.93227 A32 1.91794 0.00004 -0.00007 0.00040 0.00033 1.91827 A33 1.89923 0.00008 0.00002 0.00014 0.00016 1.89939 A34 1.89552 0.00007 0.00008 0.00029 0.00037 1.89589 A35 1.88964 0.00002 -0.00016 0.00048 0.00033 1.88997 A36 1.97878 -0.00002 -0.00050 0.00069 0.00019 1.97897 A37 2.10624 0.00013 0.00018 0.00013 0.00031 2.10655 A38 2.19757 -0.00011 0.00027 -0.00073 -0.00046 2.19711 A39 2.08143 -0.00008 0.00003 -0.00038 -0.00035 2.08108 A40 2.03999 0.00014 -0.00011 0.00065 0.00054 2.04053 A41 2.16176 -0.00005 0.00008 -0.00027 -0.00019 2.16158 A42 2.13350 -0.00005 0.00003 -0.00027 -0.00024 2.13326 A43 2.05893 -0.00010 -0.00010 -0.00030 -0.00040 2.05854 A44 2.09072 0.00015 0.00007 0.00057 0.00064 2.09136 A45 1.99863 -0.00005 -0.00002 -0.00012 -0.00014 1.99849 A46 2.07687 -0.00009 0.00060 -0.00127 -0.00067 2.07620 A47 2.20767 0.00014 -0.00058 0.00139 0.00081 2.20849 A48 2.04645 0.00001 -0.00000 0.00006 0.00006 2.04651 A49 2.11167 0.00001 0.00001 0.00004 0.00005 2.11172 A50 2.12507 -0.00002 -0.00001 -0.00010 -0.00011 2.12496 A51 2.06757 0.00002 -0.00003 0.00018 0.00015 2.06772 A52 2.12088 0.00002 0.00008 -0.00002 0.00006 2.12094 A53 2.09474 -0.00004 -0.00005 -0.00016 -0.00021 2.09453 A54 1.92985 0.00000 -0.00095 0.00144 0.00049 1.93034 A55 2.14358 -0.00000 0.00008 -0.00008 0.00001 2.14358 A56 2.20972 -0.00000 0.00087 -0.00135 -0.00048 2.20924 A57 1.92732 -0.00005 -0.00012 0.00013 0.00000 1.92732 A58 2.10444 0.00006 0.00022 -0.00011 0.00010 2.10454 A59 2.25142 -0.00001 -0.00010 -0.00001 -0.00011 2.25131 A60 2.06892 -0.00001 0.00007 -0.00012 -0.00005 2.06887 A61 2.08442 0.00005 -0.00005 0.00023 0.00018 2.08460 A62 2.12985 -0.00004 -0.00002 -0.00011 -0.00013 2.12972 A63 2.12469 0.00011 -0.00070 0.00148 0.00078 2.12547 A64 2.08871 -0.00009 0.00048 -0.00106 -0.00058 2.08813 A65 2.06978 -0.00002 0.00023 -0.00042 -0.00019 2.06959 A66 2.00481 -0.00048 -0.00197 0.00179 -0.00018 2.00463 A67 2.12240 0.00026 0.00085 -0.00058 0.00027 2.12267 A68 2.15598 0.00022 0.00112 -0.00122 -0.00010 2.15587 A69 2.11114 0.00002 -0.00013 0.00025 0.00012 2.11127 A70 2.10039 -0.00004 0.00009 -0.00031 -0.00022 2.10017 A71 2.07163 0.00002 0.00005 0.00005 0.00010 2.07173 A72 2.11116 -0.00005 -0.00003 -0.00013 -0.00016 2.11100 A73 2.07502 -0.00006 0.00024 -0.00075 -0.00051 2.07451 A74 2.09700 0.00011 -0.00020 0.00087 0.00067 2.09767 A75 2.09253 0.00009 -0.00020 0.00059 0.00039 2.09292 A76 2.09818 0.00003 -0.00016 0.00048 0.00032 2.09850 A77 2.09247 -0.00011 0.00036 -0.00107 -0.00071 2.09176 A78 2.09247 0.00012 -0.00033 0.00095 0.00063 2.09310 A79 2.09879 -0.00001 0.00001 0.00001 0.00002 2.09881 A80 2.09193 -0.00011 0.00032 -0.00097 -0.00065 2.09128 A81 2.08928 -0.00016 0.00046 -0.00125 -0.00079 2.08849 A82 2.09610 0.00006 -0.00022 0.00053 0.00031 2.09640 A83 2.09781 0.00010 -0.00024 0.00073 0.00048 2.09829 A84 3.14113 -0.00000 -0.00002 0.00001 -0.00001 3.14112 A85 3.14126 -0.00001 -0.00004 -0.00055 -0.00059 3.14067 D1 0.00655 0.00000 0.00003 -0.00030 -0.00027 0.00628 D2 3.11310 0.00000 -0.00134 0.00240 0.00106 3.11416 D3 -0.00449 0.00002 0.00052 0.00019 0.00070 -0.00379 D4 3.13229 0.00001 0.00029 -0.00000 0.00029 3.13258 D5 -2.78818 -0.00025 -0.00085 -0.00168 -0.00253 -2.79071 D6 -0.71251 0.00006 0.00019 -0.00097 -0.00079 -0.71330 D7 1.41270 0.00014 -0.00013 -0.00038 -0.00051 1.41219 D8 3.11752 -0.00005 -0.00052 -0.00035 -0.00087 3.11665 D9 0.00100 -0.00012 -0.00118 -0.00233 -0.00350 -0.00251 D10 -0.99449 -0.00007 -0.00362 0.00385 0.00022 -0.99427 D11 1.09468 0.00003 -0.00315 0.00368 0.00053 1.09520 D12 -3.13205 -0.00004 -0.00356 0.00421 0.00065 -3.13140 D13 2.11601 0.00001 -0.00281 0.00630 0.00348 2.11949 D14 -2.07801 0.00011 -0.00234 0.00613 0.00379 -2.07422 D15 -0.02155 0.00004 -0.00275 0.00666 0.00391 -0.01764 D16 -0.00586 0.00011 0.00103 0.00227 0.00330 -0.00256 D17 -3.13841 0.00004 0.00090 -0.00004 0.00086 -3.13756 D18 -3.11902 0.00002 0.00028 0.00002 0.00030 -3.11872 D19 0.03162 -0.00005 0.00015 -0.00229 -0.00214 0.02947 D20 -0.00668 -0.00003 -0.00057 0.00033 -0.00024 -0.00692 D21 -3.11105 -0.00003 0.00088 -0.00256 -0.00168 -3.11273 D22 0.00316 0.00005 0.00101 -0.00019 0.00082 0.00398 D23 -3.13367 0.00002 0.00037 -0.00028 0.00009 -3.13358 D24 0.00419 0.00010 0.00098 0.00172 0.00271 0.00690 D25 -3.14102 0.00003 0.00045 0.00016 0.00061 -3.14041 D26 0.00781 -0.00004 -0.00039 -0.00113 -0.00152 0.00629 D27 3.13994 0.00003 -0.00025 0.00129 0.00104 3.14098 D28 -0.00759 -0.00004 -0.00040 -0.00042 -0.00082 -0.00841 D29 3.13771 0.00003 0.00014 0.00117 0.00132 3.13902 D30 -0.91375 0.00001 -0.00827 -0.00155 -0.00983 -0.92357 D31 1.26092 0.00004 -0.00692 -0.00346 -0.01039 1.25053 D32 -2.97535 0.00011 -0.00721 -0.00217 -0.00937 -2.98472 D33 -2.97997 -0.00014 -0.00960 -0.00153 -0.01112 -2.99109 D34 -0.80530 -0.00012 -0.00825 -0.00343 -0.01168 -0.81699 D35 1.24161 -0.00005 -0.00853 -0.00214 -0.01067 1.23094 D36 1.18129 -0.00014 -0.00887 -0.00205 -0.01092 1.17037 D37 -2.92723 -0.00012 -0.00753 -0.00395 -0.01148 -2.93871 D38 -0.88031 -0.00005 -0.00781 -0.00266 -0.01047 -0.89078 D39 1.14651 0.00011 0.00404 0.00132 0.00536 1.15187 D40 -0.93859 -0.00003 0.00392 0.00069 0.00461 -0.93397 D41 -3.03873 0.00004 0.00407 0.00086 0.00493 -3.03379 D42 -3.09116 0.00028 0.00557 0.00065 0.00622 -3.08494 D43 1.10693 0.00015 0.00545 0.00002 0.00547 1.11240 D44 -0.99321 0.00021 0.00561 0.00019 0.00579 -0.98742 D45 -0.97993 0.00005 0.00454 0.00059 0.00513 -0.97480 D46 -3.06502 -0.00009 0.00442 -0.00004 0.00438 -3.06064 D47 1.11803 -0.00003 0.00458 0.00012 0.00470 1.12273 D48 -3.09172 -0.00022 -0.00647 -0.00184 -0.00831 -3.10003 D49 0.05414 -0.00016 -0.00705 0.00090 -0.00615 0.04799 D50 1.13398 -0.00005 -0.00675 -0.00034 -0.00708 1.12689 D51 -2.00335 0.00001 -0.00733 0.00241 -0.00493 -2.00827 D52 -0.98148 -0.00017 -0.00628 -0.00138 -0.00766 -0.98914 D53 2.16438 -0.00011 -0.00687 0.00136 -0.00551 2.15888 D54 1.12507 0.00009 0.00274 -0.00071 0.00203 1.12710 D55 -0.98021 0.00013 0.00263 -0.00005 0.00258 -0.97763 D56 -3.06687 0.00010 0.00289 -0.00079 0.00210 -3.06477 D57 -1.08290 -0.00008 0.00103 0.00116 0.00219 -1.08070 D58 3.09501 -0.00005 0.00093 0.00182 0.00274 3.09775 D59 1.00835 -0.00007 0.00118 0.00108 0.00226 1.01061 D60 -3.12348 -0.00002 0.00183 -0.00001 0.00181 -3.12167 D61 1.05442 0.00001 0.00172 0.00065 0.00237 1.05679 D62 -1.03224 -0.00001 0.00197 -0.00009 0.00188 -1.03035 D63 1.96351 0.00010 0.00136 -0.00066 0.00070 1.96422 D64 -1.21780 0.00010 -0.00021 0.00244 0.00223 -1.21557 D65 -2.13004 -0.00004 0.00261 -0.00315 -0.00054 -2.13059 D66 0.97183 -0.00004 0.00104 -0.00005 0.00099 0.97281 D67 -0.07288 -0.00003 0.00164 -0.00203 -0.00039 -0.07326 D68 3.02899 -0.00003 0.00007 0.00107 0.00114 3.03014 D69 -0.00021 -0.00007 -0.00028 0.00032 0.00004 -0.00017 D70 -3.14152 0.00002 -0.00020 0.00103 0.00083 -3.14069 D71 3.13730 -0.00013 0.00028 -0.00231 -0.00203 3.13528 D72 -0.00401 -0.00004 0.00037 -0.00159 -0.00123 -0.00524 D73 3.14136 -0.00002 0.00012 -0.00102 -0.00090 3.14046 D74 0.00757 -0.00005 -0.00040 -0.00061 -0.00101 0.00656 D75 0.00375 0.00004 -0.00043 0.00155 0.00112 0.00488 D76 -3.13003 0.00001 -0.00095 0.00196 0.00101 -3.12903 D77 -3.13987 0.00010 0.00004 0.00124 0.00128 -3.13860 D78 0.00221 0.00007 0.00009 0.00081 0.00090 0.00312 D79 0.00145 0.00001 -0.00004 0.00054 0.00050 0.00195 D80 -3.13965 -0.00001 0.00001 0.00012 0.00012 -3.13952 D81 -0.00103 -0.00001 0.00018 -0.00050 -0.00032 -0.00135 D82 -3.14111 -0.00002 -0.00004 -0.00039 -0.00043 -3.14154 D83 3.13262 0.00002 0.00071 -0.00092 -0.00020 3.13241 D84 -0.00746 0.00001 0.00049 -0.00081 -0.00032 -0.00778 D85 0.00187 -0.00004 -0.00096 -0.00005 -0.00101 0.00086 D86 -3.13439 -0.00003 -0.00071 0.00016 -0.00055 -3.13493 D87 3.13828 -0.00001 -0.00026 0.00005 -0.00022 3.13807 D88 0.00202 0.00000 -0.00001 0.00025 0.00025 0.00227 D89 -3.05085 -0.00000 0.00108 -0.00218 -0.00111 -3.05196 D90 0.09118 0.00000 0.00127 -0.00230 -0.00103 0.09015 D91 0.09613 -0.00004 0.00035 -0.00228 -0.00193 0.09420 D92 -3.04502 -0.00003 0.00054 -0.00240 -0.00186 -3.04688 D93 3.14153 0.00001 0.00022 -0.00018 0.00004 3.14157 D94 0.00158 0.00002 -0.00023 0.00063 0.00040 0.00198 D95 -0.00056 0.00003 0.00016 0.00025 0.00041 -0.00014 D96 -3.14051 0.00004 -0.00029 0.00106 0.00078 -3.13974 D97 3.14147 -0.00001 -0.00029 0.00017 -0.00012 3.14135 D98 -0.00177 -0.00002 0.00017 -0.00065 -0.00048 -0.00226 D99 -0.00162 0.00000 -0.00007 0.00006 -0.00001 -0.00163 D100 3.13833 -0.00001 0.00039 -0.00076 -0.00037 3.13795 D101 -3.13677 0.00000 0.00014 -0.00009 0.00005 -3.13671 D102 0.01156 0.00000 0.00004 0.00004 0.00008 0.01164 D103 0.00439 -0.00000 -0.00005 0.00003 -0.00002 0.00437 D104 -3.13047 -0.00000 -0.00015 0.00016 0.00001 -3.13046 D105 3.13775 -0.00000 -0.00011 0.00001 -0.00010 3.13765 D106 -0.00180 -0.00000 -0.00006 -0.00008 -0.00013 -0.00193 D107 -0.00341 0.00000 0.00008 -0.00011 -0.00003 -0.00345 D108 3.14022 0.00000 0.00013 -0.00020 -0.00006 3.14016 D109 -0.00242 0.00000 -0.00000 0.00005 0.00005 -0.00237 D110 -3.14062 -0.00000 -0.00007 0.00009 0.00002 -3.14060 D111 3.13254 0.00000 0.00009 -0.00007 0.00002 3.13257 D112 -0.00566 0.00000 0.00003 -0.00003 -0.00000 -0.00566 D113 0.00049 0.00000 -0.00005 0.00010 0.00005 0.00054 D114 -3.13991 0.00000 0.00007 -0.00010 -0.00003 -3.13994 D115 3.14001 0.00000 -0.00011 0.00019 0.00008 3.14009 D116 -0.00039 0.00000 0.00002 -0.00002 0.00000 -0.00039 D117 -0.00058 -0.00000 0.00003 -0.00006 -0.00003 -0.00062 D118 -3.14095 -0.00000 -0.00014 0.00013 -0.00001 -3.14096 D119 3.13763 0.00000 0.00010 -0.00010 -0.00000 3.13762 D120 -0.00274 -0.00000 -0.00007 0.00009 0.00002 -0.00272 D121 0.00154 -0.00000 -0.00000 -0.00001 -0.00002 0.00152 D122 -3.14127 0.00000 0.00016 -0.00021 -0.00005 -3.14132 D123 -3.14123 -0.00000 -0.00013 0.00019 0.00006 -3.14117 D124 -0.00086 0.00000 0.00004 -0.00000 0.00003 -0.00083 Item Value Threshold Converged? Maximum Force 0.000538 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.060060 0.000006 NO RMS Displacement 0.014927 0.000004 NO Predicted change in Energy=-1.185923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761804 -1.781140 2.579611 2 9 0 -3.578959 -1.117904 1.750705 3 9 0 -7.047221 -1.126031 -1.417017 4 8 0 -0.877723 0.261477 -1.282160 5 7 0 -2.113352 2.065438 0.703399 6 7 0 1.548954 -1.024967 0.246470 7 7 0 -1.787256 2.769147 -0.416819 8 7 0 -3.447932 3.813378 0.712663 9 7 0 8.654874 1.018661 -1.657328 10 6 0 -1.570091 -0.221065 -0.146284 11 6 0 -0.894707 -1.579482 0.265656 12 6 0 -1.434714 0.811588 1.009069 13 6 0 -3.055642 -0.467623 -0.479607 14 6 0 -0.819310 -2.553242 -0.924621 15 6 0 0.477986 -1.405929 0.876091 16 6 0 -3.986953 -0.900021 0.469536 17 6 0 -3.542601 -0.271299 -1.777993 18 6 0 2.663389 -0.995150 1.067914 19 6 0 -5.326852 -1.128452 0.189534 20 6 0 -4.879750 -0.486835 -2.111443 21 6 0 -3.103502 2.704889 1.356522 22 6 0 2.423912 -1.373369 2.367883 23 6 0 -5.750028 -0.911907 -1.116210 24 6 0 3.956859 -0.572218 0.500999 25 6 0 -2.619377 3.801684 -0.364322 26 6 0 5.146184 -0.620974 1.251205 27 6 0 4.016014 -0.105027 -0.824123 28 6 0 6.353802 -0.213178 0.702420 29 6 0 5.219086 0.304623 -1.384013 30 6 0 6.399511 0.254462 -0.623178 31 6 0 7.643348 0.675562 -1.193953 32 1 0 -1.536684 -2.016740 1.035022 33 1 0 -0.375116 1.024956 1.163305 34 1 0 -1.862281 0.427996 1.934429 35 1 0 -0.168028 -2.153414 -1.702750 36 1 0 -1.812027 -2.723005 -1.348490 37 1 0 -0.418429 -3.515132 -0.593895 38 1 0 -1.056896 1.220728 -1.350916 39 1 0 -2.843029 0.052159 -2.538959 40 1 0 -6.009025 -1.461597 0.961851 41 1 0 -5.244327 -0.331350 -3.120154 42 1 0 -3.528894 2.337665 2.279635 43 1 0 3.113374 -1.429861 3.197033 44 1 0 -2.619963 4.568485 -1.126424 45 1 0 5.135010 -0.986078 2.272299 46 1 0 3.103276 -0.066841 -1.406322 47 1 0 7.263464 -0.256650 1.291067 48 1 0 5.251418 0.664398 -2.406560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.468690 0.000000 3 F 8.796765 4.697166 0.000000 4 O 4.666220 4.289247 6.325035 0.000000 5 N 5.155856 3.657666 6.246975 2.953556 0.000000 6 N 2.575841 5.344797 8.756234 3.143312 4.813717 7 N 6.015099 4.797658 6.621181 2.804367 1.362509 8 N 7.246103 5.041055 6.472108 4.816772 2.199201 9 N 9.385686 12.878132 15.849708 9.569979 11.073548 10 C 3.911786 2.904899 5.694970 1.415074 2.499037 11 C 2.852908 3.102198 6.394562 2.405234 3.868094 12 C 3.743466 2.978380 6.414085 2.421279 1.458123 13 C 5.065277 2.381390 4.152703 2.432901 2.950222 14 C 3.921187 4.102832 6.408296 2.837937 5.065293 15 C 1.767292 4.160134 7.871812 3.045691 4.335348 16 C 5.270625 1.362103 3.602138 3.752976 3.515540 17 C 6.308426 3.629017 3.625359 2.762476 3.695997 18 C 2.553240 6.280779 10.024368 4.431866 5.684833 19 C 6.573447 2.343608 2.353865 4.887999 4.559778 20 C 7.450393 4.123893 2.364049 4.154985 4.700042 21 C 6.046569 3.872362 6.158034 4.229303 1.347541 22 C 1.724445 6.039920 10.202402 5.186167 5.931497 23 C 7.537812 3.602107 1.348719 5.014351 5.039937 24 C 3.998812 7.658204 11.183705 5.219951 6.621605 25 C 7.160102 5.440265 6.707932 4.050784 2.100153 26 C 4.725827 8.753546 12.492142 6.594249 7.760010 27 C 4.998465 8.083271 11.126056 4.928771 6.679323 28 C 6.103506 10.028817 13.598261 7.513907 8.768396 29 C 6.318868 9.447520 12.349500 6.097813 7.824474 30 C 6.795975 10.348360 13.540699 7.307013 8.803877 31 C 8.223796 11.740005 14.802307 8.531583 10.036179 32 H 2.779264 2.343287 6.096874 3.315695 4.136024 33 H 3.342557 3.898910 7.470059 2.610711 2.077397 34 H 3.490325 2.317443 6.366379 3.368016 2.063901 35 H 4.397931 4.963173 6.961354 2.551913 5.231878 36 H 4.789749 3.911957 5.473780 3.128012 5.218259 37 H 3.804053 4.607906 7.094097 3.866191 5.974821 38 H 5.269529 4.631421 6.433945 0.978260 2.459643 39 H 6.523463 4.506867 4.508005 2.342175 3.885692 40 H 6.968743 2.577913 2.617149 5.859593 5.261468 41 H 8.406119 5.207436 2.604346 4.774610 5.492464 42 H 5.955219 3.496174 6.167743 4.901596 2.135975 43 H 2.456519 6.853940 11.163308 6.233189 6.764169 44 H 8.092514 6.444576 7.218904 4.648652 3.141679 45 H 4.455502 8.730561 12.729391 7.095318 8.019473 46 H 4.930414 7.464839 10.205615 3.996444 6.017536 47 H 6.801176 10.886283 14.590587 8.553881 9.677918 48 H 7.141373 9.921442 12.467612 6.244437 8.116316 6 7 8 9 10 6 N 0.000000 7 N 5.095641 0.000000 8 N 6.971068 2.263623 0.000000 9 N 7.635114 10.660261 12.645363 0.000000 10 C 3.244835 3.010269 4.532197 10.410095 0.000000 11 C 2.505861 4.491435 5.983453 10.081801 1.571984 12 C 3.585633 2.447341 3.626520 10.438024 1.555487 13 C 4.694691 3.476985 4.461207 11.863063 1.542322 14 C 3.052172 5.433471 7.079845 10.151626 2.570706 15 C 1.299433 4.922824 6.533047 8.897097 2.577551 16 C 5.541809 4.368877 4.750345 12.962280 2.584848 17 C 5.530859 3.765414 4.785072 12.266090 2.560428 18 C 1.384784 6.015199 7.784368 6.883333 4.471671 19 C 6.876821 5.299781 5.312785 14.265682 3.879353 20 C 6.868594 4.799655 5.340179 13.625667 3.858281 21 C 6.065426 2.209382 1.327378 12.255043 3.629186 22 C 2.321062 6.530616 8.007537 7.794166 4.858076 23 C 7.425956 5.453702 5.565315 14.543765 4.346250 24 C 2.463285 6.708351 8.608669 5.409308 5.575792 25 C 6.406607 1.327145 1.358873 11.684427 4.163058 26 C 3.756696 7.896064 9.685677 4.843437 6.871772 27 C 2.842330 6.488815 8.568902 4.845197 5.628276 28 C 4.894226 8.742070 10.596567 3.518632 7.969217 29 C 4.230384 7.489872 9.582516 3.519828 6.921072 30 C 5.091279 8.566760 10.555684 2.596177 7.998006 31 C 6.489087 9.691405 11.683217 1.164310 9.316062 32 H 3.335655 5.007528 6.143863 10.969515 2.149662 33 H 2.957163 2.744656 4.173796 9.460271 2.166923 34 H 4.073922 3.318883 3.932914 11.129248 2.199096 35 H 2.832116 5.339207 7.224583 9.375912 2.849972 36 H 4.089429 5.570670 7.046193 11.119868 2.786313 37 H 3.282945 6.434066 8.036917 10.198578 3.518175 38 H 3.792788 1.950273 4.086226 9.718703 1.947634 39 H 5.311151 3.605574 5.008565 11.572086 2.723952 40 H 7.604306 6.133780 5.869127 15.101050 4.740361 41 H 7.613405 5.373308 5.924213 14.041018 4.728222 42 H 6.420716 3.238879 2.153992 12.871817 4.033496 43 H 3.364100 7.396470 8.758674 7.763267 5.879948 44 H 7.109951 2.105838 2.153592 11.832373 5.000269 45 H 4.118895 8.321709 9.956613 5.643615 7.168903 46 H 2.462853 5.739273 7.903450 5.662293 4.842710 47 H 5.859788 9.694733 11.473172 3.500782 8.949800 48 H 4.858062 7.611306 9.763417 3.502908 7.240572 11 12 13 14 15 11 C 0.000000 12 C 2.561540 0.000000 13 C 2.541906 2.545573 0.000000 14 C 1.539692 3.929371 3.090150 0.000000 15 C 1.512296 2.931465 3.899341 2.498373 0.000000 16 C 3.172573 3.120036 1.398278 3.835464 4.511864 17 C 3.591543 3.658353 1.400528 3.654014 4.949410 18 C 3.693929 4.479087 5.948145 4.304305 2.231932 19 C 4.455686 4.425396 2.458219 4.856882 5.851880 20 C 4.767079 4.826155 2.447576 4.708053 6.202857 21 C 4.942126 2.547581 3.665855 6.170016 5.473271 22 C 3.933838 4.637824 6.241321 4.769819 2.452169 23 C 5.092087 5.109714 2.803991 5.200256 6.557551 24 C 4.960611 5.589464 7.081504 5.363640 3.596988 25 C 5.685799 3.497185 4.293088 6.628670 6.184781 26 C 6.195354 6.739368 8.383864 6.637394 4.748572 27 C 5.241833 5.823333 7.089322 5.420721 4.135301 28 C 7.389075 7.861625 9.486809 7.718594 5.998168 29 C 6.606794 7.089211 8.359751 6.696317 5.523774 30 C 7.573572 8.021826 9.483772 7.751480 6.330020 31 C 8.950646 9.342538 10.783578 9.061694 7.743390 32 H 1.093276 2.830284 2.645958 2.154684 2.111219 33 H 2.803363 1.091816 3.480254 4.166562 2.592195 34 H 2.784057 1.089150 2.837924 4.260251 3.155980 35 H 2.175335 4.213038 3.560377 1.090649 2.761610 36 H 2.180502 4.265419 2.718140 1.092690 3.453637 37 H 2.170808 4.724704 4.031782 1.093306 2.722711 38 H 3.237404 2.424803 2.757661 3.805394 3.770245 39 H 3.784716 3.892118 2.134551 3.672824 4.981739 40 H 5.162832 5.108221 3.433403 5.628819 6.487817 41 H 5.651613 5.733231 3.432405 5.416451 7.061838 42 H 5.132163 2.885973 3.963209 6.444383 5.660346 43 H 4.967904 5.522353 7.245711 5.806549 3.511782 44 H 6.535433 4.481006 5.096133 7.348610 7.021465 45 H 6.382495 6.927383 8.656129 6.937595 4.879912 46 H 4.589931 5.215276 6.241130 4.669145 3.727561 47 H 8.328091 8.768064 10.472045 8.689927 6.894618 48 H 7.067574 7.509497 8.602434 7.028733 6.152049 16 17 18 19 20 16 C 0.000000 17 C 2.375737 0.000000 18 C 6.677886 6.865673 0.000000 19 C 1.387772 2.790954 8.039483 0.000000 20 C 2.762112 1.394852 8.201564 2.430240 0.000000 21 C 3.816098 4.344616 6.857888 4.582537 5.036759 22 C 6.702759 7.348614 1.374888 8.054784 8.613582 23 C 2.371321 2.391875 8.692693 1.389581 1.388725 24 C 7.950635 7.843867 1.474221 9.305574 9.215086 25 C 4.967053 4.409082 7.277949 5.651851 5.152972 26 C 9.170773 9.208328 2.517513 10.538936 10.575668 27 C 8.145739 7.620379 2.490325 9.453256 8.996532 28 C 10.366156 10.202676 3.790014 11.727679 11.583842 29 C 9.467733 8.789429 3.772657 10.758558 10.155888 30 C 10.507402 10.022754 4.287181 11.835562 11.401148 31 C 11.853842 11.241134 5.719031 13.167938 12.610351 32 H 2.751482 3.870829 4.322655 3.983627 4.839105 33 H 4.151171 4.512701 3.649992 5.486810 5.770720 34 H 2.902373 4.134557 4.822643 4.179766 5.129436 35 H 4.568809 3.864681 4.127358 5.589701 5.014464 36 H 3.370282 3.031538 5.371578 4.154770 3.872142 37 H 4.550171 4.656714 4.313875 5.513857 5.601511 38 H 4.049304 2.930405 4.959978 5.111180 4.255395 39 H 3.356524 1.083095 6.665361 3.874002 2.149771 40 H 2.155578 3.873861 8.685597 1.082968 3.416220 41 H 3.845810 2.168150 8.972877 3.405321 1.083785 42 H 3.737497 4.824026 7.135846 4.428898 5.392975 43 H 7.624606 8.390181 2.219145 8.965116 9.641537 44 H 5.858354 4.969840 7.980161 6.443142 5.624336 45 H 9.298795 9.602953 2.749461 10.668118 10.943576 46 H 7.381354 6.659401 2.679012 8.645279 8.025105 47 H 11.298704 11.233449 4.664318 12.668444 12.612997 48 H 9.801370 8.865969 4.639393 11.038742 10.200638 21 22 23 24 25 21 C 0.000000 22 C 6.943152 0.000000 23 C 5.118566 8.897480 0.000000 24 C 7.830712 2.545000 9.846543 0.000000 25 C 2.097294 7.725341 5.708262 7.945230 0.000000 26 C 8.895493 3.037076 11.154225 1.407012 9.081507 27 C 7.958540 3.785813 9.803670 1.406313 7.713768 28 C 9.918849 4.423103 12.259621 2.432039 9.888124 29 C 9.085004 4.970450 11.039616 2.432146 8.643536 30 C 10.011546 5.234660 12.215350 2.813133 9.694850 31 C 11.230222 6.642839 13.487350 4.244999 10.760318 32 H 4.985184 4.228093 4.858057 5.705334 6.081484 33 H 3.209923 3.877825 6.151203 4.664292 3.883371 34 H 2.656849 4.669503 5.120186 6.075981 4.152014 35 H 6.448199 4.888423 5.748399 4.936738 6.577515 36 H 6.200568 5.794491 4.340723 6.428572 6.647705 37 H 7.049993 4.630138 5.956134 5.385413 7.644127 38 H 3.704262 5.716190 5.160301 5.637551 3.174280 39 H 4.720127 7.338249 3.377022 7.474601 4.340278 40 H 5.094844 8.549803 2.165082 10.016098 6.399264 41 H 5.817432 9.487162 2.146758 9.891036 5.618447 42 H 1.080717 7.015374 5.198549 8.226024 3.156118 43 H 7.689811 1.079832 9.870776 2.952222 8.539130 44 H 3.141945 8.541457 6.311268 8.504699 1.081102 45 H 9.073862 2.740289 11.400506 2.167216 9.487094 46 H 7.337568 4.051318 8.898275 2.149857 6.985701 47 H 10.781882 5.082111 13.250483 3.414297 10.811148 48 H 9.387710 5.911226 11.188456 3.414528 8.715660 26 27 28 29 30 26 C 0.000000 27 C 2.418776 0.000000 28 C 1.387733 2.794151 0.000000 29 C 2.793997 1.388766 2.430822 0.000000 30 C 2.418786 2.418815 1.406409 1.405271 0.000000 31 C 3.727685 3.728759 2.459476 2.459830 1.431867 32 H 6.830492 6.159831 8.100816 7.541942 8.419689 33 H 5.762080 4.950631 6.857384 6.188926 7.048457 34 H 7.119391 6.515219 8.332645 7.821320 8.650357 35 H 6.270173 4.740684 7.216898 5.929969 7.077846 36 H 7.719693 6.410525 8.785569 7.655348 8.764744 37 H 6.538001 5.598759 7.645027 6.855391 7.790699 38 H 6.974318 5.269682 7.822449 6.342578 7.553891 39 H 8.868257 7.071905 9.754929 8.148334 9.441170 40 H 11.190579 10.272847 12.428408 11.605735 12.626517 41 H 11.276320 9.543422 12.212396 10.625520 11.922962 42 H 9.223242 8.516202 10.327734 9.699626 10.551743 43 H 2.927945 4.328930 4.266589 5.331832 5.313158 44 H 9.638291 8.122147 10.331380 8.927349 10.010742 45 H 1.084462 3.408260 2.132451 3.878349 3.394361 46 H 3.397498 1.083284 3.877386 2.148286 3.403191 47 H 2.148766 3.878524 1.084380 3.413291 2.161477 48 H 3.878467 2.149964 3.413378 1.084476 2.160236 31 32 33 34 35 31 C 0.000000 32 H 9.822922 0.000000 33 H 8.365076 3.258467 0.000000 34 H 10.010248 2.625201 1.778386 0.000000 35 H 8.323435 3.063869 4.284762 4.771084 0.000000 36 H 10.048794 2.501151 4.735086 4.550703 1.775575 37 H 9.105725 2.479726 4.868472 4.901570 1.773848 38 H 8.718720 4.050197 2.612366 3.474272 3.506952 39 H 10.590646 4.331306 4.554523 4.595032 3.566431 40 H 13.985787 4.507257 6.161530 4.659608 6.457241 41 H 13.069671 5.818302 6.625466 6.128919 5.576537 42 H 11.817250 4.947606 3.593844 2.558046 6.879288 43 H 6.650882 5.161565 4.725646 5.459207 5.941296 44 H 10.977019 7.015021 4.778995 5.204474 7.178305 45 H 4.589958 6.863281 5.969557 7.146737 6.729480 46 H 4.605270 5.593881 4.460293 6.005185 3.891412 47 H 2.681167 8.978089 7.746401 9.173978 8.233330 48 H 2.681766 8.069159 6.673217 8.336954 6.148643 36 37 38 39 40 36 H 0.000000 37 H 1.771721 0.000000 38 H 4.015378 4.838294 0.000000 39 H 3.190880 4.731545 2.442800 0.000000 40 H 4.954152 6.155657 6.088296 4.956880 0.000000 41 H 4.543071 6.309338 4.803512 2.500220 4.304067 42 H 6.459203 7.224084 4.532022 5.377062 4.724616 43 H 6.825948 5.585080 6.715699 8.400995 9.392295 44 H 7.339476 8.394950 3.701493 4.737322 7.225547 45 H 8.024236 6.741800 7.505823 9.374180 11.230891 46 H 5.587375 4.995314 4.355219 6.054385 9.517753 47 H 9.768045 8.554663 8.853875 10.812292 13.331138 48 H 7.904826 7.273334 6.420180 8.118648 11.944188 41 42 43 44 45 41 H 0.000000 42 H 6.262913 0.000000 43 H 10.533980 7.691267 0.000000 44 H 5.905136 4.171804 9.356472 0.000000 45 H 11.714857 9.279578 2.266956 10.126406 0.000000 46 H 8.525824 7.959498 4.800917 7.370214 4.301767 47 H 13.263080 11.143730 4.715122 11.260919 2.454628 48 H 10.566996 10.092281 6.352748 8.879149 4.962797 46 47 48 46 H 0.000000 47 H 4.961763 0.000000 48 H 2.479859 4.309188 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690811 0.0622288 0.0590024 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.4145315204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105860.chk" B after Tr= 0.000923 -0.000833 -0.002055 Rot= 1.000000 -0.000022 0.000061 -0.000058 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 428. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1634 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 428. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 329 223. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44044334 A.U. after 9 cycles NFock= 9 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 0.000009965 0.000005748 -0.000072546 2 9 -0.000002401 0.000014796 0.000044215 3 9 0.000090625 0.000028246 0.000027108 4 8 -0.000038908 0.000166268 0.000009700 5 7 0.000023680 -0.000076341 0.000122233 6 7 -0.000075833 -0.000094460 0.000109518 7 7 -0.000306463 0.000044937 -0.000046347 8 7 0.000328740 -0.000282630 -0.000096293 9 7 -0.000025272 -0.000023777 0.000010457 10 6 0.000026128 0.000056415 -0.000013172 11 6 0.000016536 -0.000088572 0.000013504 12 6 0.000027673 0.000048356 0.000100983 13 6 -0.000039257 -0.000007929 -0.000045840 14 6 -0.000004559 -0.000108355 -0.000081216 15 6 -0.000079401 0.000074925 0.000026824 16 6 -0.000075506 -0.000012760 -0.000000426 17 6 -0.000057031 0.000043700 -0.000040749 18 6 -0.000010815 -0.000002104 0.000090958 19 6 0.000092498 0.000013602 0.000074905 20 6 0.000028516 -0.000002191 0.000026792 21 6 -0.000159235 -0.000192947 0.000301809 22 6 0.000108313 0.000016561 -0.000008515 23 6 -0.000116447 -0.000031787 -0.000093069 24 6 0.000088039 -0.000034543 0.000074463 25 6 0.000137945 0.000431393 -0.000324035 26 6 0.000050676 0.000023652 0.000003141 27 6 0.000041464 0.000076409 -0.000213732 28 6 -0.000068429 -0.000051171 0.000089649 29 6 -0.000056598 -0.000022275 0.000028369 30 6 -0.000000158 0.000008612 -0.000070831 31 6 -0.000012428 0.000033815 0.000004995 32 1 0.000040304 0.000001511 -0.000009608 33 1 0.000006556 0.000008876 0.000025845 34 1 -0.000028491 -0.000016466 -0.000027801 35 1 -0.000007558 0.000002368 0.000024079 36 1 0.000039641 -0.000024837 0.000000831 37 1 -0.000010209 0.000006235 -0.000017082 38 1 -0.000032269 -0.000013994 -0.000066515 39 1 0.000010624 0.000018440 0.000023179 40 1 -0.000015475 -0.000007368 0.000001614 41 1 -0.000017013 0.000001625 -0.000015287 42 1 -0.000012721 -0.000055036 0.000016046 43 1 0.000046309 -0.000012272 0.000000576 44 1 0.000007655 0.000020193 -0.000043599 45 1 -0.000005094 -0.000000047 0.000027711 46 1 0.000036554 0.000008185 0.000018137 47 1 0.000009509 -0.000006975 0.000024323 48 1 -0.000010381 0.000013968 -0.000035302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431393 RMS 0.000087906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408813 RMS 0.000065355 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= -9.78D-06 DEPred=-1.19D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 5.8677D-01 1.2522D-01 Trust test= 8.25D-01 RLast= 4.17D-02 DXMaxT set to 3.49D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00242 0.00347 0.00610 0.00692 0.00737 Eigenvalues --- 0.00945 0.01089 0.01167 0.01450 0.01567 Eigenvalues --- 0.01590 0.01650 0.01658 0.01688 0.01734 Eigenvalues --- 0.01899 0.02014 0.02019 0.02085 0.02092 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 0.02294 0.02417 0.02448 Eigenvalues --- 0.02497 0.02619 0.02914 0.03777 0.04747 Eigenvalues --- 0.04892 0.05097 0.05470 0.05513 0.05602 Eigenvalues --- 0.05790 0.06573 0.07576 0.09324 0.12846 Eigenvalues --- 0.14416 0.15950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16043 0.16155 0.17002 Eigenvalues --- 0.17322 0.18927 0.19030 0.21846 0.22247 Eigenvalues --- 0.22528 0.22835 0.23158 0.23555 0.23719 Eigenvalues --- 0.24099 0.24459 0.24652 0.24851 0.24970 Eigenvalues --- 0.24992 0.25000 0.25000 0.25035 0.25243 Eigenvalues --- 0.25542 0.26838 0.27652 0.28380 0.28732 Eigenvalues --- 0.29895 0.31042 0.31847 0.33029 0.34419 Eigenvalues --- 0.34496 0.34538 0.34627 0.34829 0.35047 Eigenvalues --- 0.35291 0.35348 0.35432 0.35438 0.35530 Eigenvalues --- 0.35599 0.35620 0.35651 0.35863 0.35971 Eigenvalues --- 0.36101 0.38360 0.40574 0.41119 0.41775 Eigenvalues --- 0.42341 0.42383 0.43044 0.44648 0.45182 Eigenvalues --- 0.45735 0.46106 0.46513 0.46747 0.46951 Eigenvalues --- 0.47058 0.47558 0.47783 0.48434 0.50866 Eigenvalues --- 0.51444 0.52228 0.53681 0.54499 0.59093 Eigenvalues --- 0.60842 0.64396 1.25085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.06064558D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85901 0.25742 0.00982 -0.09607 0.00292 RFO-DIIS coefs: -0.03310 Iteration 1 RMS(Cart)= 0.00500110 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33970 0.00000 -0.00020 0.00010 -0.00010 3.33960 R2 3.25873 0.00007 -0.00021 0.00040 0.00019 3.25892 R3 2.57400 0.00004 -0.00015 0.00021 0.00006 2.57406 R4 2.54871 -0.00010 0.00027 -0.00039 -0.00012 2.54859 R5 2.67410 0.00006 0.00018 -0.00011 0.00007 2.67417 R6 1.84864 -0.00000 -0.00000 0.00003 0.00003 1.84868 R7 2.57477 0.00028 -0.00011 0.00045 0.00033 2.57510 R8 2.75545 -0.00008 0.00005 -0.00007 -0.00001 2.75544 R9 2.54648 -0.00010 -0.00008 -0.00004 -0.00012 2.54636 R10 2.45557 -0.00004 0.00018 -0.00025 -0.00007 2.45550 R11 2.61686 0.00009 0.00002 0.00000 0.00002 2.61688 R12 2.50794 -0.00008 -0.00001 -0.00004 -0.00006 2.50788 R13 2.50838 0.00013 0.00010 0.00000 0.00010 2.50848 R14 2.56790 0.00007 0.00008 -0.00010 -0.00002 2.56788 R15 2.20023 -0.00003 0.00005 -0.00010 -0.00005 2.20018 R16 2.97062 0.00024 -0.00038 0.00088 0.00050 2.97112 R17 2.93944 -0.00004 -0.00017 0.00012 -0.00005 2.93939 R18 2.91457 0.00009 0.00008 -0.00005 0.00003 2.91459 R19 2.90960 0.00013 0.00002 0.00018 0.00020 2.90980 R20 2.85783 0.00009 -0.00003 0.00021 0.00018 2.85801 R21 2.06599 -0.00003 -0.00004 0.00008 0.00003 2.06602 R22 2.06323 0.00001 0.00002 -0.00001 0.00002 2.06325 R23 2.05820 -0.00001 -0.00005 0.00009 0.00004 2.05824 R24 2.64236 0.00005 0.00009 -0.00004 0.00005 2.64241 R25 2.64661 0.00003 0.00001 -0.00006 -0.00005 2.64656 R26 2.06103 -0.00002 0.00007 -0.00015 -0.00007 2.06096 R27 2.06489 -0.00003 -0.00005 0.00003 -0.00002 2.06487 R28 2.06605 -0.00001 -0.00001 0.00001 -0.00000 2.06605 R29 2.62251 -0.00006 0.00004 -0.00010 -0.00006 2.62245 R30 2.63589 -0.00001 0.00004 -0.00002 0.00002 2.63591 R31 2.04675 -0.00000 -0.00002 0.00003 0.00001 2.04677 R32 2.59816 -0.00008 0.00005 -0.00011 -0.00006 2.59810 R33 2.78587 0.00006 -0.00004 0.00012 0.00008 2.78596 R34 2.62593 0.00007 -0.00007 0.00014 0.00007 2.62600 R35 2.04651 0.00001 -0.00000 0.00001 0.00001 2.04652 R36 2.62431 0.00000 -0.00004 0.00002 -0.00003 2.62428 R37 2.04806 0.00002 -0.00001 0.00003 0.00002 2.04807 R38 2.04226 0.00003 -0.00005 0.00013 0.00008 2.04234 R39 2.04059 0.00003 -0.00001 0.00005 0.00004 2.04063 R40 2.65887 -0.00001 0.00009 -0.00016 -0.00007 2.65880 R41 2.65755 0.00017 -0.00002 0.00014 0.00012 2.65766 R42 2.04299 0.00005 -0.00004 0.00013 0.00009 2.04308 R43 2.62244 -0.00009 0.00003 -0.00013 -0.00010 2.62233 R44 2.04934 0.00003 -0.00006 0.00015 0.00009 2.04942 R45 2.62439 -0.00009 0.00002 -0.00008 -0.00005 2.62434 R46 2.04711 -0.00004 -0.00000 -0.00003 -0.00003 2.04708 R47 2.65773 0.00010 0.00002 0.00004 0.00006 2.65778 R48 2.04918 0.00002 -0.00003 0.00007 0.00004 2.04923 R49 2.65558 0.00002 0.00004 -0.00007 -0.00003 2.65555 R50 2.04936 0.00004 -0.00004 0.00010 0.00006 2.04942 R51 2.70584 -0.00004 -0.00006 0.00009 0.00003 2.70587 A1 1.55703 0.00010 0.00003 0.00019 0.00022 1.55725 A2 1.87672 0.00007 -0.00038 0.00073 0.00034 1.87707 A3 2.10028 0.00001 -0.00016 0.00039 0.00023 2.10051 A4 1.90632 0.00002 0.00023 -0.00031 -0.00009 1.90623 A5 2.27632 -0.00002 -0.00008 -0.00006 -0.00013 2.27618 A6 1.96294 0.00010 -0.00021 0.00049 0.00028 1.96322 A7 1.79184 0.00022 -0.00042 0.00111 0.00068 1.79252 A8 1.79162 0.00041 -0.00049 0.00154 0.00105 1.79268 A9 1.87005 0.00008 -0.00019 0.00071 0.00052 1.87057 A10 1.90418 -0.00001 -0.00030 0.00030 -0.00001 1.90417 A11 1.93083 -0.00004 0.00013 -0.00026 -0.00012 1.93071 A12 1.91947 -0.00006 -0.00030 0.00032 0.00002 1.91949 A13 1.90955 0.00005 0.00051 -0.00049 0.00001 1.90956 A14 1.92888 -0.00001 0.00015 -0.00054 -0.00039 1.92849 A15 1.94440 0.00008 0.00031 -0.00006 0.00025 1.94466 A16 1.97859 -0.00001 -0.00031 0.00057 0.00026 1.97885 A17 1.85224 -0.00002 -0.00002 -0.00006 -0.00008 1.85216 A18 1.91790 -0.00002 -0.00004 0.00012 0.00008 1.91798 A19 1.89635 -0.00001 0.00004 -0.00012 -0.00008 1.89627 A20 1.87008 -0.00002 0.00002 -0.00051 -0.00049 1.86960 A21 1.95483 -0.00010 -0.00035 0.00032 -0.00003 1.95480 A22 1.88941 0.00000 -0.00002 0.00005 0.00003 1.88944 A23 1.87366 0.00005 0.00009 -0.00013 -0.00005 1.87361 A24 1.89561 0.00004 0.00013 -0.00007 0.00006 1.89567 A25 1.94237 0.00001 0.00022 -0.00037 -0.00015 1.94222 A26 1.90688 -0.00001 -0.00007 0.00021 0.00014 1.90702 A27 2.14630 -0.00004 0.00001 -0.00019 -0.00018 2.14612 A28 2.10929 0.00003 0.00003 0.00008 0.00011 2.10940 A29 2.02757 0.00000 -0.00004 0.00012 0.00008 2.02765 A30 1.92723 -0.00003 0.00033 -0.00061 -0.00028 1.92695 A31 1.93227 0.00005 0.00004 0.00013 0.00016 1.93243 A32 1.91827 0.00001 -0.00009 0.00017 0.00008 1.91835 A33 1.89939 -0.00000 -0.00009 0.00014 0.00005 1.89944 A34 1.89589 0.00000 -0.00015 0.00018 0.00003 1.89592 A35 1.88997 -0.00003 -0.00005 0.00001 -0.00004 1.88992 A36 1.97897 -0.00013 0.00011 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A55 2.14358 0.00010 -0.00002 0.00022 0.00021 2.14379 A56 2.20924 0.00016 -0.00013 0.00049 0.00036 2.20960 A57 1.92732 -0.00007 0.00000 -0.00020 -0.00020 1.92713 A58 2.10454 0.00007 -0.00012 0.00035 0.00023 2.10477 A59 2.25131 0.00001 0.00012 -0.00015 -0.00003 2.25128 A60 2.06887 -0.00000 -0.00005 0.00002 -0.00003 2.06885 A61 2.08460 0.00000 -0.00007 0.00011 0.00004 2.08463 A62 2.12972 0.00000 0.00012 -0.00013 -0.00001 2.12971 A63 2.12547 -0.00011 -0.00003 -0.00009 -0.00012 2.12535 A64 2.08813 0.00007 0.00006 -0.00000 0.00006 2.08819 A65 2.06959 0.00004 -0.00004 0.00009 0.00005 2.06964 A66 2.00463 -0.00039 0.00054 -0.00162 -0.00107 2.00356 A67 2.12267 0.00017 -0.00029 0.00078 0.00049 2.12316 A68 2.15587 0.00021 -0.00025 0.00084 0.00058 2.15646 A69 2.11127 -0.00002 0.00001 -0.00005 -0.00003 2.11123 A70 2.10017 0.00001 0.00006 -0.00008 -0.00002 2.10015 A71 2.07173 0.00001 -0.00008 0.00013 0.00006 2.07179 A72 2.11100 -0.00003 0.00010 -0.00018 -0.00008 2.11092 A73 2.07451 0.00002 0.00014 -0.00017 -0.00003 2.07447 A74 2.09767 0.00001 -0.00024 0.00035 0.00011 2.09779 A75 2.09292 -0.00001 -0.00007 0.00012 0.00005 2.09298 A76 2.09850 -0.00002 -0.00008 0.00008 -0.00000 2.09850 A77 2.09176 0.00002 0.00014 -0.00020 -0.00005 2.09171 A78 2.09310 -0.00002 -0.00012 0.00018 0.00006 2.09316 A79 2.09881 0.00000 -0.00002 0.00001 -0.00001 2.09880 A80 2.09128 0.00002 0.00015 -0.00019 -0.00004 2.09123 A81 2.08849 0.00004 0.00012 -0.00017 -0.00005 2.08844 A82 2.09640 -0.00002 -0.00002 0.00003 0.00002 2.09642 A83 2.09829 -0.00002 -0.00010 0.00013 0.00003 2.09833 A84 3.14112 -0.00001 0.00002 -0.00034 -0.00031 3.14081 A85 3.14067 0.00003 0.00012 0.00093 0.00105 3.14172 D1 0.00628 0.00001 0.00006 0.00032 0.00038 0.00666 D2 3.11416 -0.00002 -0.00000 -0.00079 -0.00080 3.11336 D3 -0.00379 -0.00000 -0.00028 0.00026 -0.00002 -0.00380 D4 3.13258 0.00001 -0.00015 0.00040 0.00025 3.13283 D5 -2.79071 -0.00000 0.00011 -0.00177 -0.00166 -2.79237 D6 -0.71330 -0.00003 -0.00053 -0.00082 -0.00135 -0.71464 D7 1.41219 -0.00008 -0.00046 -0.00146 -0.00192 1.41027 D8 3.11665 0.00008 0.00038 0.00172 0.00210 3.11875 D9 -0.00251 0.00008 0.00095 0.00085 0.00180 -0.00071 D10 -0.99427 0.00002 0.00136 0.00007 0.00142 -0.99285 D11 1.09520 0.00001 0.00129 0.00021 0.00150 1.09671 D12 -3.13140 0.00003 0.00125 0.00041 0.00166 -3.12974 D13 2.11949 0.00001 0.00066 0.00114 0.00180 2.12129 D14 -2.07422 0.00000 0.00060 0.00128 0.00188 -2.07234 D15 -0.01764 0.00002 0.00055 0.00149 0.00204 -0.01561 D16 -0.00256 -0.00007 -0.00087 -0.00061 -0.00149 -0.00405 D17 -3.13756 -0.00003 -0.00031 -0.00055 -0.00086 -3.13842 D18 -3.11872 -0.00006 -0.00023 -0.00160 -0.00183 -3.12055 D19 0.02947 -0.00003 0.00033 -0.00154 -0.00121 0.02827 D20 -0.00692 -0.00001 0.00018 -0.00082 -0.00064 -0.00756 D21 -3.11273 0.00002 0.00025 0.00036 0.00061 -3.11212 D22 0.00398 0.00001 -0.00041 0.00104 0.00064 0.00462 D23 -3.13358 0.00000 -0.00012 0.00022 0.00010 -3.13348 D24 0.00690 -0.00007 -0.00075 -0.00086 -0.00160 0.00529 D25 -3.14041 -0.00001 -0.00019 -0.00005 -0.00025 -3.14066 D26 0.00629 0.00003 0.00038 0.00009 0.00047 0.00676 D27 3.14098 -0.00001 -0.00021 0.00003 -0.00018 3.14080 D28 -0.00841 0.00003 0.00025 0.00051 0.00076 -0.00765 D29 3.13902 -0.00003 -0.00032 -0.00031 -0.00063 3.13839 D30 -0.92357 0.00001 0.00341 0.00043 0.00384 -0.91973 D31 1.25053 0.00003 0.00336 0.00099 0.00435 1.25488 D32 -2.98472 -0.00001 0.00320 0.00064 0.00385 -2.98088 D33 -2.99109 0.00001 0.00405 -0.00051 0.00354 -2.98756 D34 -0.81699 0.00003 0.00400 0.00005 0.00405 -0.81294 D35 1.23094 -0.00001 0.00385 -0.00031 0.00354 1.23448 D36 1.17037 0.00004 0.00373 0.00027 0.00400 1.17437 D37 -2.93871 0.00006 0.00368 0.00083 0.00451 -2.93419 D38 -0.89078 0.00002 0.00353 0.00048 0.00401 -0.88677 D39 1.15187 -0.00007 -0.00144 -0.00028 -0.00172 1.15015 D40 -0.93397 -0.00004 -0.00128 -0.00050 -0.00178 -0.93575 D41 -3.03379 -0.00006 -0.00142 -0.00049 -0.00191 -3.03570 D42 -3.08494 -0.00001 -0.00202 0.00094 -0.00108 -3.08602 D43 1.11240 0.00002 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-0.00099 0.00117 0.00017 1.05696 D62 -1.03035 0.00001 -0.00089 0.00097 0.00007 -1.03028 D63 1.96422 -0.00003 -0.00060 0.00017 -0.00043 1.96379 D64 -1.21557 -0.00007 -0.00067 -0.00111 -0.00177 -1.21734 D65 -2.13059 0.00004 -0.00045 0.00061 0.00016 -2.13042 D66 0.97281 0.00001 -0.00052 -0.00066 -0.00118 0.97163 D67 -0.07326 0.00001 -0.00042 0.00025 -0.00017 -0.07343 D68 3.03014 -0.00002 -0.00049 -0.00102 -0.00151 3.02863 D69 -0.00017 0.00001 -0.00026 0.00018 -0.00008 -0.00025 D70 -3.14069 -0.00001 -0.00008 -0.00025 -0.00033 -3.14101 D71 3.13528 0.00003 -0.00023 0.00087 0.00064 3.13592 D72 -0.00524 0.00001 -0.00005 0.00045 0.00040 -0.00484 D73 3.14046 0.00000 0.00015 0.00002 0.00017 3.14063 D74 0.00656 0.00000 0.00017 0.00001 0.00018 0.00674 D75 0.00488 -0.00002 0.00012 -0.00066 -0.00054 0.00434 D76 -3.12903 -0.00002 0.00014 -0.00066 -0.00053 -3.12955 D77 -3.13860 -0.00001 0.00013 -0.00039 -0.00026 -3.13886 D78 0.00312 -0.00001 0.00011 -0.00033 -0.00022 0.00289 D79 0.00195 -0.00000 -0.00004 0.00002 -0.00002 0.00192 D80 -3.13952 0.00000 -0.00007 0.00008 0.00001 -3.13951 D81 -0.00135 0.00001 -0.00010 0.00040 0.00030 -0.00105 D82 -3.14154 0.00000 0.00002 0.00007 0.00008 -3.14145 D83 3.13241 0.00001 -0.00011 0.00040 0.00029 3.13270 D84 -0.00778 0.00000 0.00000 0.00007 0.00007 -0.00770 D85 0.00086 -0.00000 0.00044 -0.00077 -0.00033 0.00053 D86 -3.13493 -0.00002 0.00031 -0.00093 -0.00063 -3.13556 D87 3.13807 0.00001 0.00013 0.00012 0.00026 3.13832 D88 0.00227 -0.00000 -0.00000 -0.00004 -0.00004 0.00223 D89 -3.05196 -0.00001 -0.00027 -0.00084 -0.00112 -3.05308 D90 0.09015 -0.00001 -0.00036 -0.00057 -0.00093 0.08921 D91 0.09420 -0.00002 0.00005 -0.00178 -0.00173 0.09247 D92 -3.04688 -0.00002 -0.00004 -0.00150 -0.00155 -3.04843 D93 3.14157 0.00001 -0.00007 0.00031 0.00023 -3.14138 D94 0.00198 -0.00001 0.00007 -0.00031 -0.00024 0.00174 D95 -0.00014 0.00000 -0.00004 0.00024 0.00020 0.00005 D96 -3.13974 -0.00001 0.00010 -0.00037 -0.00028 -3.14001 D97 3.14135 -0.00001 0.00014 -0.00051 -0.00037 3.14098 D98 -0.00226 0.00001 -0.00000 0.00011 0.00011 -0.00215 D99 -0.00163 -0.00001 0.00003 -0.00018 -0.00016 -0.00178 D100 3.13795 0.00001 -0.00011 0.00044 0.00032 3.13827 D101 -3.13671 -0.00000 -0.00008 0.00007 -0.00002 -3.13673 D102 0.01164 -0.00000 -0.00010 -0.00001 -0.00011 0.01153 D103 0.00437 -0.00001 0.00001 -0.00021 -0.00020 0.00417 D104 -3.13046 -0.00001 -0.00001 -0.00028 -0.00029 -3.13075 D105 3.13765 0.00000 0.00009 -0.00009 0.00000 3.13765 D106 -0.00193 0.00000 0.00009 -0.00008 0.00001 -0.00192 D107 -0.00345 0.00001 0.00000 0.00017 0.00018 -0.00327 D108 3.14016 0.00001 -0.00000 0.00019 0.00018 3.14034 D109 -0.00237 0.00000 -0.00001 0.00011 0.00010 -0.00227 D110 -3.14060 -0.00000 0.00000 -0.00001 -0.00000 -3.14060 D111 3.13257 0.00001 -0.00000 0.00019 0.00019 3.13275 D112 -0.00566 0.00000 0.00001 0.00007 0.00008 -0.00558 D113 0.00054 -0.00000 -0.00001 -0.00005 -0.00006 0.00049 D114 -3.13994 -0.00000 -0.00002 0.00000 -0.00002 -3.13996 D115 3.14009 -0.00000 0.00000 -0.00007 -0.00006 3.14003 D116 -0.00039 -0.00000 -0.00001 -0.00001 -0.00002 -0.00041 D117 -0.00062 0.00000 0.00001 0.00001 0.00002 -0.00059 D118 -3.14096 -0.00000 0.00004 -0.00014 -0.00010 -3.14106 D119 3.13762 0.00000 -0.00001 0.00013 0.00013 3.13775 D120 -0.00272 -0.00000 0.00003 -0.00002 0.00001 -0.00271 D121 0.00152 -0.00000 -0.00000 -0.00004 -0.00005 0.00148 D122 -3.14132 0.00000 -0.00003 0.00011 0.00008 -3.14125 D123 -3.14117 -0.00000 0.00001 -0.00010 -0.00008 -3.14126 D124 -0.00083 0.00000 -0.00002 0.00006 0.00004 -0.00079 Item Value Threshold Converged? Maximum Force 0.000409 0.000002 NO RMS Force 0.000065 0.000001 NO Maximum Displacement 0.022995 0.000006 NO RMS Displacement 0.005001 0.000004 NO Predicted change in Energy=-2.524432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759819 -1.783153 2.576277 2 9 0 -3.573882 -1.119815 1.752211 3 9 0 -7.051873 -1.126301 -1.404849 4 8 0 -0.882072 0.261039 -1.288132 5 7 0 -2.111584 2.065339 0.699411 6 7 0 1.549259 -1.024954 0.244906 7 7 0 -1.788155 2.767897 -0.422513 8 7 0 -3.442449 3.815533 0.711547 9 7 0 8.657672 1.019423 -1.649651 10 6 0 -1.571050 -0.221755 -0.150259 11 6 0 -0.894353 -1.580177 0.260522 12 6 0 -1.433224 0.811204 1.004493 13 6 0 -3.057497 -0.468538 -0.479463 14 6 0 -0.816797 -2.552661 -0.930796 15 6 0 0.477510 -1.406211 0.872940 16 6 0 -3.985845 -0.901520 0.472351 17 6 0 -3.548500 -0.271017 -1.776114 18 6 0 2.662866 -0.995454 1.067501 19 6 0 -5.326556 -1.129843 0.196322 20 6 0 -4.886640 -0.486585 -2.105596 21 6 0 -3.099030 2.706390 1.354926 22 6 0 2.422233 -1.375028 2.366825 23 6 0 -5.753771 -0.912549 -1.108021 24 6 0 3.956948 -0.572081 0.502199 25 6 0 -2.617103 3.802835 -0.367872 26 6 0 5.145130 -0.619955 1.254205 27 6 0 4.017773 -0.105191 -0.823018 28 6 0 6.353315 -0.211829 0.707052 29 6 0 5.221486 0.304797 -1.381212 30 6 0 6.400817 0.255394 -0.618662 31 6 0 7.645312 0.676954 -1.187702 32 1 0 -1.536490 -2.019074 1.028845 33 1 0 -0.373257 1.023974 1.157076 34 1 0 -1.859783 0.428128 1.930557 35 1 0 -0.165168 -2.151092 -1.707684 36 1 0 -1.808853 -2.723115 -1.355915 37 1 0 -0.415144 -3.514483 -0.600812 38 1 0 -1.062890 1.219949 -1.357576 39 1 0 -2.851242 0.053396 -2.538805 40 1 0 -6.006392 -1.463446 0.970508 41 1 0 -5.254449 -0.330264 -3.113013 42 1 0 -3.522721 2.340180 2.279274 43 1 0 3.111020 -1.432524 3.196493 44 1 0 -2.618501 4.569402 -1.130275 45 1 0 5.132546 -0.984569 2.275506 46 1 0 3.105835 -0.067557 -1.406473 47 1 0 7.262143 -0.254604 1.297079 48 1 0 5.255181 0.664325 -2.403836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.460950 0.000000 3 F 8.792233 4.697179 0.000000 4 O 4.669924 4.289089 6.324933 0.000000 5 N 5.155432 3.659496 6.246674 2.952546 0.000000 6 N 2.575533 5.341118 8.758507 3.148866 4.812303 7 N 6.016392 4.799224 6.620913 2.802610 1.362684 8 N 7.244416 5.045584 6.475245 4.815462 2.198756 9 N 9.385573 12.874778 15.857297 9.576667 11.071988 10 C 3.912150 2.904693 5.694877 1.415109 2.498983 11 C 2.853105 3.101120 6.394882 2.405941 3.868341 12 C 3.743078 2.978311 6.413117 2.421277 1.458117 13 C 5.063365 2.381425 4.152593 2.432838 2.950428 14 C 3.921406 4.105251 6.413688 2.837051 5.065568 15 C 1.767241 4.155588 7.871358 3.049331 4.334187 16 C 5.265464 1.362133 3.602074 3.752899 3.516626 17 C 6.308049 3.629074 3.625324 2.762435 3.694796 18 C 2.553128 6.275454 10.025258 4.437834 5.683249 19 C 6.567721 2.343663 2.353823 4.887902 4.560518 20 C 7.448727 4.123953 2.364005 4.154967 4.699076 21 C 6.044702 3.875973 6.158802 4.228523 1.347477 22 C 1.724545 6.032933 10.200298 5.191711 5.930590 23 C 7.533848 3.602194 1.348653 5.014299 5.039857 24 C 3.998765 7.653492 11.186516 5.226422 6.619816 25 C 7.160648 5.444508 6.711102 4.049880 2.100842 26 C 4.725659 8.747516 12.493752 6.600515 7.757480 27 C 4.998503 8.080501 11.131858 4.935478 6.678175 28 C 6.103298 10.023274 13.601303 7.520318 8.765847 29 C 6.318839 9.444912 12.356535 6.104425 7.823198 30 C 6.795893 10.344412 13.546292 7.313596 8.801942 31 C 8.223726 11.736345 14.808988 8.538112 10.034233 32 H 2.779072 2.341557 6.094207 3.315955 4.137836 33 H 3.343345 3.897951 7.469341 2.611514 2.077422 34 H 3.488414 2.316479 6.363882 3.368056 2.063876 35 H 4.398102 4.965252 6.969118 2.551147 5.230768 36 H 4.789962 3.917441 5.481010 3.125490 5.219703 37 H 3.804200 4.609640 7.099019 3.865876 5.975191 38 H 5.274096 4.631453 6.432344 0.978277 2.458789 39 H 6.525085 4.506822 4.508086 2.341992 3.883433 40 H 6.961488 2.578031 2.617063 5.859518 5.262637 41 H 8.405375 5.207504 2.604272 4.774673 5.491001 42 H 5.952330 3.500283 6.167995 4.901249 2.136074 43 H 2.456777 6.846288 11.160221 6.238975 6.763583 44 H 8.093611 6.448928 7.222964 4.647806 3.142459 45 H 4.455215 8.723189 12.728911 7.101175 8.016448 46 H 4.930452 7.463454 10.212736 4.003171 6.017097 47 H 6.800958 10.880036 14.592852 8.560225 9.675025 48 H 7.141425 9.920093 12.476695 6.250865 8.115554 6 7 8 9 10 6 N 0.000000 7 N 5.096029 0.000000 8 N 6.968875 2.262812 0.000000 9 N 7.635336 10.662005 12.641456 0.000000 10 C 3.246169 3.009863 4.532608 10.412274 0.000000 11 C 2.505944 4.491232 5.984137 10.082057 1.572250 12 C 3.583804 2.447647 3.626127 10.436188 1.555459 13 C 4.696437 3.476922 4.463177 11.867121 1.542337 14 C 3.051948 5.432332 7.081330 10.150966 2.571237 15 C 1.299396 4.922867 6.531365 8.897315 2.578075 16 C 5.541150 4.369810 4.754270 12.963465 2.584755 17 C 5.535349 3.763782 4.785352 12.274847 2.560496 18 C 1.384794 6.016191 7.781206 6.883338 4.472985 19 C 6.876786 5.300530 5.317148 14.268342 3.879248 20 C 6.872809 4.798440 5.341367 13.635407 3.858317 21 C 6.063140 2.209403 1.327430 12.251261 3.629647 22 C 2.321029 6.532351 8.004771 7.793983 4.859225 23 C 7.428142 5.453597 5.568465 14.550449 4.346223 24 C 2.463384 6.709453 8.605002 5.409265 5.577382 25 C 6.406373 1.327115 1.358861 11.683787 4.164001 26 C 3.756727 7.896795 9.680627 4.843335 6.873002 27 C 2.842532 6.490289 8.566323 4.845280 5.630376 28 C 4.894252 8.742895 10.591348 3.518536 7.970611 29 C 4.230573 7.491398 9.579597 3.519961 6.923225 30 C 5.091429 8.567987 10.551489 2.596166 7.999858 31 C 6.489277 9.692671 11.678881 1.164283 9.318009 32 H 3.335368 5.008479 6.146218 10.969400 2.149845 33 H 2.954019 2.745598 4.172678 9.457030 2.166950 34 H 4.071171 3.319125 3.932598 11.125843 2.198980 35 H 2.831970 5.336873 7.224532 9.375396 2.850336 36 H 4.089412 5.569819 7.049606 11.119398 2.786926 37 H 3.282053 6.433138 8.038408 10.196683 3.518690 38 H 3.798797 1.948460 4.084192 9.727016 1.947909 39 H 5.317546 3.602411 5.006794 11.583562 2.723922 40 H 7.603067 6.135006 5.874392 15.101809 4.740271 41 H 7.618967 5.371460 5.924376 14.053832 4.728331 42 H 6.417769 3.239030 2.154270 12.866345 4.034248 43 H 3.364086 7.398829 8.755856 7.762893 5.881199 44 H 7.110427 2.106139 2.153954 11.833182 5.001277 45 H 4.118849 8.322044 9.950753 5.643523 7.169688 46 H 2.463045 5.741003 7.902178 5.662469 4.845111 47 H 5.859825 9.695381 11.467221 3.500552 8.951043 48 H 4.858329 7.613097 9.761378 3.503117 7.243009 11 12 13 14 15 11 C 0.000000 12 C 2.561752 0.000000 13 C 2.542147 2.545217 0.000000 14 C 1.539799 3.929493 3.093220 0.000000 15 C 1.512391 2.930040 3.899295 2.498608 0.000000 16 C 3.172186 3.119691 1.398303 3.839004 4.509625 17 C 3.592531 3.657509 1.400501 3.658232 4.951253 18 C 3.694175 4.477269 5.949227 4.304201 2.232120 19 C 4.455484 4.424798 2.458177 4.861350 5.849903 20 C 4.767894 4.825246 2.447529 4.713008 6.204151 21 C 4.942972 2.547439 3.666998 6.171769 5.471512 22 C 3.934253 4.636820 6.241036 4.769953 2.452471 23 C 5.092404 5.108930 2.803948 5.205294 6.557192 24 C 4.960825 5.587461 7.083560 5.363284 3.597181 25 C 5.686788 3.497830 4.295466 6.629503 6.184691 26 C 6.195546 6.736862 8.385203 6.637331 4.748710 27 C 5.242006 5.821765 7.092920 5.419853 4.135504 28 C 7.389212 7.859087 9.488788 7.718325 5.998262 29 C 6.606959 7.087538 8.363777 6.695432 5.523953 30 C 7.573756 8.019710 9.486999 7.750906 6.330195 31 C 8.950859 9.340426 10.787210 9.061110 7.743592 32 H 1.093293 2.832265 2.644356 2.154731 2.110948 33 H 2.803025 1.091825 3.480086 4.165124 2.590432 34 H 2.784666 1.089171 2.836676 4.261487 3.153774 35 H 2.175198 4.211777 3.564419 1.090611 2.761793 36 H 2.180707 4.266618 2.722205 1.092682 3.453908 37 H 2.170963 4.724940 4.034172 1.093306 2.722790 38 H 3.238417 2.425612 2.756906 3.804640 3.774221 39 H 3.786053 3.891017 2.134442 3.676437 4.985082 40 H 5.162426 5.107744 3.433400 5.633226 6.484888 41 H 5.652738 5.732239 3.432390 5.421611 7.064052 42 H 5.133505 2.885972 3.964335 6.447206 5.658186 43 H 4.968375 5.521714 7.245173 5.806632 3.512118 44 H 6.536384 4.481761 5.098736 7.349130 7.021831 45 H 6.382666 6.924565 8.656383 6.937865 4.879994 46 H 4.590032 5.214214 6.245542 4.667875 3.727709 47 H 8.328267 8.765327 10.473627 8.689866 6.894733 48 H 7.067769 7.508198 8.607393 7.027643 6.152278 16 17 18 19 20 16 C 0.000000 17 C 2.375794 0.000000 18 C 6.675956 6.869645 0.000000 19 C 1.387743 2.790980 8.037902 0.000000 20 C 2.762140 1.394864 8.205031 2.430254 0.000000 21 C 3.818690 4.344006 6.854613 4.584857 5.036452 22 C 6.699008 7.350676 1.374854 8.050772 8.614610 23 C 2.371342 2.391889 8.693650 1.389619 1.388711 24 C 7.949678 7.849401 1.474265 9.305272 9.220464 25 C 4.970954 4.409866 7.277496 5.656038 5.154571 26 C 9.168712 9.213240 2.517438 10.537329 10.580287 27 C 8.146780 7.627869 2.490463 9.455446 9.004391 28 C 10.364795 10.208602 3.789908 11.727018 11.589783 29 C 9.469205 8.797737 3.772715 10.761412 10.164902 30 C 10.507687 10.030239 4.287195 11.836990 11.409127 31 C 11.854584 11.249280 5.719061 13.170019 12.619278 32 H 2.749173 3.869325 4.322486 3.981008 4.837018 33 H 4.150562 4.512513 3.647486 5.486086 5.770394 34 H 2.900771 4.132794 4.819316 4.177722 5.127290 35 H 4.572915 3.871214 4.127339 5.595365 5.022073 36 H 3.376397 3.035740 5.371594 4.161993 3.877739 37 H 4.552929 4.660400 4.313110 5.517599 5.605963 38 H 4.048818 2.928551 4.966917 5.110281 4.253570 39 H 3.356523 1.083102 6.671650 3.874035 2.149905 40 H 2.155582 3.873894 8.682422 1.082974 3.416214 41 H 3.845845 2.168195 8.977920 3.405323 1.083793 42 H 3.740063 4.823400 7.131363 4.430978 5.392398 43 H 7.620263 8.391968 2.219117 8.960208 9.642070 44 H 5.862510 4.971083 7.980645 6.447853 5.626607 45 H 9.295338 9.606526 2.749312 10.664751 10.946513 46 H 7.383589 6.667698 2.679135 8.648850 8.033929 47 H 11.296721 11.238985 4.664216 12.667006 12.618437 48 H 9.804126 8.875455 4.639520 11.043234 10.211272 21 22 23 24 25 21 C 0.000000 22 C 6.940192 0.000000 23 C 5.119617 8.895813 0.000000 24 C 7.827027 2.544976 9.849202 0.000000 25 C 2.098208 7.725525 5.711511 7.944499 0.000000 26 C 8.890495 3.036812 11.155795 1.406976 9.079893 27 C 7.955961 3.785939 9.808982 1.406374 7.713715 28 C 9.913757 4.422814 12.262423 2.431937 9.886424 29 C 9.082131 4.970454 11.045942 2.432120 8.643298 30 C 10.007473 5.234552 12.220375 2.813101 9.693818 31 C 11.226062 6.642729 13.493269 4.244984 10.759201 32 H 4.987772 4.228058 4.855517 5.705173 6.083844 33 H 3.209285 3.877301 6.150668 4.661215 3.883604 34 H 2.656608 4.666622 5.117961 6.072477 4.152705 35 H 6.448431 4.888614 5.755524 4.936466 6.576954 36 H 6.204251 5.794672 4.347640 6.428374 6.649625 37 H 7.051767 4.629779 5.960559 5.384194 7.645000 38 H 3.703112 5.722862 5.158895 5.645255 3.172758 39 H 4.718148 7.342693 3.377109 7.482672 4.338902 40 H 5.097849 8.543959 2.165084 10.014089 6.404082 41 H 5.816320 9.489552 2.146712 9.898387 5.619066 42 H 1.080761 7.010914 5.199192 8.220992 3.157038 43 H 7.686788 1.079853 9.868320 2.952148 8.539618 44 H 3.142920 8.542539 6.315236 8.505078 1.081150 45 H 9.068048 2.739817 11.400234 2.167209 9.484922 46 H 7.336243 4.051490 8.904813 2.149876 6.986461 47 H 10.776119 5.081775 13.252600 3.414226 10.808995 48 H 9.385690 5.911325 11.196549 3.414550 8.715977 26 27 28 29 30 26 C 0.000000 27 C 2.418837 0.000000 28 C 1.387679 2.794143 0.000000 29 C 2.793997 1.388738 2.430799 0.000000 30 C 2.418805 2.418817 1.406439 1.405255 0.000000 31 C 3.727706 3.728778 2.459529 2.459854 1.431883 32 H 6.830254 6.159723 8.100537 7.541816 8.419520 33 H 5.758865 4.947417 6.853940 6.185570 7.045000 34 H 7.115106 6.512471 8.328354 7.818401 8.646725 35 H 6.270282 4.739762 7.216807 5.929083 7.077380 36 H 7.719708 6.409920 8.785406 7.654708 8.764344 37 H 6.537280 5.596732 7.643956 6.853285 7.789070 38 H 6.981845 5.277773 7.830247 6.350704 7.561962 39 H 8.875939 7.081839 9.763698 8.159177 9.451367 40 H 11.186974 10.273533 12.425711 11.607003 12.626111 41 H 11.283074 9.553473 12.220765 10.637089 11.933566 42 H 9.216550 8.512527 10.320887 9.695520 10.546135 43 H 2.927516 4.329028 4.266132 5.331766 5.312931 44 H 9.637902 8.123200 10.330994 8.928339 10.011019 45 H 1.084508 3.408354 2.132475 3.878396 3.394440 46 H 3.397511 1.083268 3.877361 2.148317 3.403212 47 H 2.148735 3.878540 1.084404 3.413276 2.161491 48 H 3.878499 2.149958 3.413380 1.084507 2.160220 31 32 33 34 35 31 C 0.000000 32 H 9.822786 0.000000 33 H 8.361570 3.260321 0.000000 34 H 10.006612 2.628003 1.778501 0.000000 35 H 8.322970 3.063746 4.281494 4.770838 0.000000 36 H 10.048383 2.501386 4.734631 4.553441 1.775570 37 H 9.104040 2.479808 4.867188 4.902958 1.773834 38 H 8.726768 4.050996 2.614857 3.474743 3.506052 39 H 10.601507 4.330338 4.554335 4.593323 3.572887 40 H 13.986000 4.504681 6.160704 4.657694 6.462620 41 H 13.081481 5.816380 6.625229 6.126706 5.584903 42 H 11.811486 4.950937 3.593167 2.557911 6.880444 43 H 6.650629 5.161598 4.725864 5.456510 5.941439 44 H 10.977264 7.017162 4.779452 5.205238 7.177554 45 H 4.590039 6.862974 5.966489 7.141944 6.729960 46 H 4.605324 5.593780 4.457275 6.003235 3.889898 47 H 2.681185 8.977820 7.742977 9.169348 8.233482 48 H 2.681766 8.069121 6.669989 8.334595 6.147470 36 37 38 39 40 36 H 0.000000 37 H 1.771686 0.000000 38 H 4.013006 4.838090 0.000000 39 H 3.192932 4.734992 2.440154 0.000000 40 H 4.961687 6.159371 6.087594 4.956920 0.000000 41 H 4.548105 6.314212 4.801446 2.500462 4.304029 42 H 6.464433 7.226964 4.531265 5.375328 4.727479 43 H 6.826067 5.584614 6.722848 8.405366 9.385263 44 H 7.340793 8.395494 3.700058 4.736290 7.230930 45 H 8.024511 6.741701 7.512830 9.380610 11.225341 46 H 5.586475 4.992763 4.363293 6.064946 9.520043 47 H 9.768055 8.553920 8.861584 10.820787 13.327489 48 H 7.904016 7.270895 6.428172 8.130532 11.947244 41 42 43 44 45 41 H 0.000000 42 H 6.261542 0.000000 43 H 10.535935 7.686423 0.000000 44 H 5.906454 4.172778 9.357962 0.000000 45 H 11.719809 9.271872 2.266153 10.125447 0.000000 46 H 8.536723 7.957366 4.801090 7.371953 4.301795 47 H 13.271010 11.136018 4.714562 11.260116 2.454659 48 H 10.580381 10.089181 6.352786 8.880679 4.962875 46 47 48 46 H 0.000000 47 H 4.961762 0.000000 48 H 2.479934 4.309187 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2692697 0.0622257 0.0589772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2978102083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105860.chk" B after Tr= -0.000153 -0.000362 0.000703 Rot= 1.000000 0.000043 -0.000020 0.000012 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.33D-15 for 360. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1353 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1463 412. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44044571 A.U. after 8 cycles NFock= 8 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 0.000004461 0.000006368 0.000006975 2 9 -0.000027190 0.000000911 0.000024720 3 9 0.000047942 0.000005797 0.000009103 4 8 0.000043341 -0.000012264 0.000039346 5 7 -0.000075443 -0.000050705 -0.000149689 6 7 -0.000048100 0.000037332 0.000008411 7 7 0.000066383 0.000028625 0.000008297 8 7 0.000028801 -0.000029541 0.000049056 9 7 0.000017303 0.000033362 -0.000012394 10 6 0.000000653 0.000063784 -0.000046299 11 6 0.000005504 -0.000058693 0.000044426 12 6 0.000045521 0.000031097 0.000053374 13 6 -0.000022339 -0.000026332 -0.000017234 14 6 0.000003969 -0.000026049 -0.000042209 15 6 -0.000014222 -0.000031704 -0.000003052 16 6 -0.000071367 -0.000004400 -0.000013266 17 6 -0.000042631 0.000004494 -0.000034548 18 6 0.000000260 -0.000041606 0.000029379 19 6 0.000073166 -0.000001570 0.000065805 20 6 0.000027682 0.000011464 0.000005671 21 6 -0.000009166 0.000074615 0.000114108 22 6 0.000027939 0.000008854 -0.000018969 23 6 -0.000070664 0.000002099 -0.000047296 24 6 0.000029682 -0.000007998 0.000041492 25 6 -0.000027622 -0.000047651 -0.000016725 26 6 0.000033147 -0.000001481 0.000037534 27 6 0.000033757 0.000041472 -0.000135057 28 6 0.000006301 -0.000025645 0.000071965 29 6 -0.000048008 0.000001840 -0.000022852 30 6 -0.000009419 0.000033613 -0.000041281 31 6 -0.000055592 -0.000065371 0.000034861 32 1 0.000044664 0.000030896 -0.000030305 33 1 -0.000005267 0.000015694 0.000025578 34 1 -0.000004505 0.000001081 -0.000030845 35 1 -0.000002089 -0.000006113 -0.000005799 36 1 0.000012767 0.000002054 0.000004968 37 1 -0.000014079 0.000013624 -0.000001762 38 1 -0.000012866 0.000012947 0.000010029 39 1 -0.000008002 -0.000001904 0.000005559 40 1 -0.000012573 -0.000005586 0.000002143 41 1 -0.000010980 0.000002679 -0.000012472 42 1 -0.000003234 -0.000017000 -0.000014822 43 1 0.000012514 -0.000009150 0.000000563 44 1 0.000006323 -0.000014113 0.000001206 45 1 0.000005739 0.000011566 -0.000004039 46 1 0.000033329 0.000007250 0.000007206 47 1 -0.000002886 -0.000006118 0.000016276 48 1 -0.000012904 0.000007473 -0.000017134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149689 RMS 0.000035815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117351 RMS 0.000023427 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= -2.37D-06 DEPred=-2.52D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 5.8677D-01 4.6661D-02 Trust test= 9.40D-01 RLast= 1.56D-02 DXMaxT set to 3.49D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00365 0.00526 0.00632 0.00720 Eigenvalues --- 0.00938 0.01076 0.01173 0.01456 0.01537 Eigenvalues --- 0.01580 0.01654 0.01663 0.01732 0.01749 Eigenvalues --- 0.01903 0.02014 0.02020 0.02085 0.02091 Eigenvalues --- 0.02109 0.02118 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02189 0.02196 0.02227 Eigenvalues --- 0.02228 0.02239 0.02324 0.02433 0.02446 Eigenvalues --- 0.02497 0.02877 0.03006 0.03771 0.04784 Eigenvalues --- 0.04887 0.05111 0.05460 0.05515 0.05618 Eigenvalues --- 0.05796 0.06675 0.07535 0.09367 0.12861 Eigenvalues --- 0.14632 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16018 0.16062 0.16159 0.17005 Eigenvalues --- 0.17311 0.18637 0.19041 0.21881 0.22269 Eigenvalues --- 0.22533 0.22986 0.23162 0.23591 0.23926 Eigenvalues --- 0.24116 0.24353 0.24694 0.24901 0.24964 Eigenvalues --- 0.24999 0.25000 0.25016 0.25086 0.25502 Eigenvalues --- 0.25943 0.26765 0.27609 0.28122 0.28913 Eigenvalues --- 0.29992 0.31055 0.31834 0.32973 0.34419 Eigenvalues --- 0.34522 0.34596 0.34662 0.34790 0.35060 Eigenvalues --- 0.35237 0.35357 0.35429 0.35437 0.35534 Eigenvalues --- 0.35587 0.35622 0.35655 0.35870 0.36014 Eigenvalues --- 0.36030 0.38530 0.40660 0.41126 0.41781 Eigenvalues --- 0.42372 0.42431 0.43493 0.44697 0.45215 Eigenvalues --- 0.45736 0.46112 0.46528 0.46863 0.46918 Eigenvalues --- 0.47111 0.47563 0.47827 0.48401 0.50762 Eigenvalues --- 0.51525 0.52161 0.53667 0.54617 0.58857 Eigenvalues --- 0.61421 0.64615 1.25272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.14968137D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52502 -0.17670 -0.19315 -0.07572 -0.01457 RFO-DIIS coefs: -0.02603 -0.03884 Iteration 1 RMS(Cart)= 0.00207288 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33960 0.00001 -0.00047 0.00033 -0.00014 3.33946 R2 3.25892 0.00001 0.00001 0.00009 0.00010 3.25902 R3 2.57406 0.00001 -0.00011 0.00013 0.00002 2.57408 R4 2.54859 -0.00005 0.00019 -0.00026 -0.00007 2.54851 R5 2.67417 -0.00002 0.00024 -0.00024 0.00000 2.67417 R6 1.84868 0.00001 0.00007 -0.00002 0.00005 1.84873 R7 2.57510 -0.00001 0.00014 -0.00010 0.00004 2.57514 R8 2.75544 -0.00003 0.00029 -0.00032 -0.00003 2.75541 R9 2.54636 0.00004 -0.00022 0.00022 0.00001 2.54637 R10 2.45550 0.00001 0.00011 -0.00009 0.00002 2.45552 R11 2.61688 0.00004 -0.00012 0.00014 0.00002 2.61690 R12 2.50788 -0.00002 -0.00000 -0.00003 -0.00004 2.50785 R13 2.50848 -0.00005 0.00017 -0.00024 -0.00007 2.50841 R14 2.56788 0.00003 -0.00011 0.00012 0.00001 2.56789 R15 2.20018 0.00003 -0.00004 0.00003 -0.00001 2.20016 R16 2.97112 0.00007 -0.00016 0.00041 0.00026 2.97138 R17 2.93939 0.00001 -0.00009 0.00003 -0.00006 2.93933 R18 2.91459 0.00012 -0.00031 0.00064 0.00033 2.91493 R19 2.90980 0.00004 -0.00006 0.00023 0.00017 2.90996 R20 2.85801 0.00002 0.00010 0.00002 0.00012 2.85812 R21 2.06602 -0.00006 0.00011 -0.00019 -0.00009 2.06594 R22 2.06325 0.00000 0.00000 0.00002 0.00002 2.06327 R23 2.05824 -0.00003 0.00011 -0.00015 -0.00005 2.05819 R24 2.64241 0.00007 0.00003 0.00015 0.00018 2.64259 R25 2.64656 0.00005 -0.00020 0.00021 0.00001 2.64657 R26 2.06096 -0.00000 -0.00005 0.00001 -0.00004 2.06092 R27 2.06487 -0.00001 0.00006 -0.00009 -0.00003 2.06484 R28 2.06605 -0.00002 0.00004 -0.00007 -0.00003 2.06601 R29 2.62245 -0.00004 0.00004 -0.00014 -0.00010 2.62236 R30 2.63591 -0.00001 0.00012 -0.00010 0.00002 2.63593 R31 2.04677 -0.00001 0.00002 -0.00004 -0.00001 2.04675 R32 2.59810 -0.00002 0.00006 -0.00009 -0.00003 2.59807 R33 2.78596 0.00004 -0.00002 0.00014 0.00012 2.78608 R34 2.62600 0.00004 -0.00005 0.00014 0.00010 2.62609 R35 2.04652 0.00001 -0.00002 0.00005 0.00003 2.04655 R36 2.62428 0.00000 -0.00010 0.00006 -0.00005 2.62424 R37 2.04807 0.00002 -0.00004 0.00007 0.00003 2.04811 R38 2.04234 -0.00001 0.00005 -0.00004 0.00001 2.04235 R39 2.04063 0.00001 -0.00001 0.00004 0.00003 2.04065 R40 2.65880 0.00003 -0.00004 0.00006 0.00002 2.65882 R41 2.65766 0.00012 -0.00017 0.00038 0.00022 2.65788 R42 2.04308 -0.00001 0.00005 -0.00004 0.00000 2.04308 R43 2.62233 -0.00005 0.00001 -0.00014 -0.00013 2.62221 R44 2.04942 -0.00001 0.00005 -0.00003 0.00003 2.04945 R45 2.62434 -0.00006 0.00010 -0.00021 -0.00011 2.62423 R46 2.04708 -0.00003 0.00005 -0.00012 -0.00008 2.04700 R47 2.65778 0.00007 -0.00008 0.00022 0.00013 2.65792 R48 2.04923 0.00001 0.00001 0.00003 0.00004 2.04926 R49 2.65555 0.00003 -0.00008 0.00010 0.00002 2.65557 R50 2.04942 0.00002 -0.00001 0.00007 0.00006 2.04948 R51 2.70587 -0.00005 0.00011 -0.00018 -0.00007 2.70579 A1 1.55725 0.00001 0.00013 -0.00002 0.00011 1.55736 A2 1.87707 -0.00003 -0.00007 -0.00016 -0.00023 1.87684 A3 2.10051 0.00000 0.00036 -0.00024 0.00012 2.10063 A4 1.90623 0.00005 -0.00015 0.00035 0.00020 1.90643 A5 2.27618 -0.00005 -0.00018 -0.00009 -0.00028 2.27591 A6 1.96322 0.00001 0.00000 0.00011 0.00011 1.96333 A7 1.79252 -0.00004 0.00031 -0.00038 -0.00007 1.79245 A8 1.79268 0.00001 0.00026 -0.00001 0.00025 1.79293 A9 1.87057 -0.00002 -0.00000 -0.00004 -0.00004 1.87053 A10 1.90417 -0.00001 0.00010 -0.00050 -0.00040 1.90378 A11 1.93071 0.00002 -0.00002 0.00018 0.00016 1.93087 A12 1.91949 0.00001 0.00037 -0.00028 0.00009 1.91958 A13 1.90956 0.00002 -0.00015 0.00032 0.00017 1.90974 A14 1.92849 -0.00001 -0.00029 0.00029 0.00000 1.92849 A15 1.94466 -0.00000 -0.00015 0.00020 0.00005 1.94471 A16 1.97885 -0.00000 0.00028 -0.00019 0.00008 1.97893 A17 1.85216 -0.00000 0.00017 -0.00020 -0.00003 1.85213 A18 1.91798 0.00000 0.00004 0.00003 0.00007 1.91805 A19 1.89627 0.00000 -0.00021 0.00024 0.00003 1.89630 A20 1.86960 -0.00000 -0.00015 -0.00008 -0.00022 1.86937 A21 1.95480 -0.00003 0.00022 -0.00044 -0.00022 1.95458 A22 1.88944 0.00000 0.00009 -0.00005 0.00003 1.88948 A23 1.87361 0.00000 -0.00028 0.00016 -0.00012 1.87349 A24 1.89567 0.00002 0.00011 0.00013 0.00023 1.89590 A25 1.94222 0.00000 -0.00019 0.00015 -0.00004 1.94218 A26 1.90702 -0.00000 0.00006 0.00006 0.00012 1.90714 A27 2.14612 0.00003 -0.00040 0.00037 -0.00003 2.14609 A28 2.10940 -0.00000 0.00024 -0.00017 0.00007 2.10947 A29 2.02765 -0.00003 0.00017 -0.00020 -0.00003 2.02762 A30 1.92695 0.00002 -0.00011 0.00010 -0.00001 1.92695 A31 1.93243 -0.00000 -0.00000 0.00001 0.00001 1.93244 A32 1.91835 -0.00001 0.00008 -0.00010 -0.00003 1.91833 A33 1.89944 -0.00000 -0.00002 0.00004 0.00002 1.89946 A34 1.89592 0.00000 0.00001 0.00004 0.00005 1.89597 A35 1.88992 -0.00000 0.00004 -0.00009 -0.00005 1.88987 A36 1.97869 -0.00002 -0.00000 -0.00011 -0.00011 1.97858 A37 2.10675 0.00003 0.00007 0.00013 0.00020 2.10695 A38 2.19716 -0.00001 -0.00008 -0.00000 -0.00008 2.19707 A39 2.08106 0.00004 -0.00011 0.00022 0.00011 2.08117 A40 2.04060 -0.00005 0.00023 -0.00033 -0.00009 2.04051 A41 2.16152 0.00001 -0.00012 0.00010 -0.00002 2.16150 A42 2.13321 0.00002 -0.00008 0.00011 0.00003 2.13325 A43 2.05839 -0.00001 0.00010 -0.00015 -0.00006 2.05833 A44 2.09155 -0.00001 -0.00002 0.00004 0.00003 2.09158 A45 1.99847 -0.00000 0.00001 -0.00002 -0.00001 1.99846 A46 2.07628 0.00006 -0.00010 0.00029 0.00019 2.07647 A47 2.20843 -0.00006 0.00009 -0.00027 -0.00018 2.20825 A48 2.04652 0.00001 -0.00004 0.00005 0.00002 2.04654 A49 2.11176 0.00001 -0.00000 0.00006 0.00006 2.11182 A50 2.12490 -0.00001 0.00004 -0.00012 -0.00008 2.12482 A51 2.06774 -0.00000 -0.00005 0.00003 -0.00001 2.06773 A52 2.12098 0.00001 -0.00006 0.00010 0.00004 2.12102 A53 2.09446 -0.00001 0.00010 -0.00013 -0.00003 2.09443 A54 1.92977 -0.00004 -0.00005 -0.00022 -0.00027 1.92949 A55 2.14379 0.00001 0.00011 0.00000 0.00011 2.14391 A56 2.20960 0.00003 -0.00006 0.00022 0.00016 2.20976 A57 1.92713 -0.00000 -0.00014 0.00004 -0.00009 1.92703 A58 2.10477 0.00001 0.00005 0.00006 0.00011 2.10488 A59 2.25128 -0.00001 0.00009 -0.00010 -0.00001 2.25127 A60 2.06885 0.00000 -0.00010 0.00007 -0.00003 2.06881 A61 2.08463 -0.00000 -0.00001 0.00003 0.00002 2.08465 A62 2.12971 0.00000 0.00012 -0.00010 0.00002 2.12972 A63 2.12535 -0.00007 0.00016 -0.00041 -0.00024 2.12511 A64 2.08819 0.00005 -0.00007 0.00023 0.00016 2.08835 A65 2.06964 0.00002 -0.00009 0.00017 0.00008 2.06973 A66 2.00356 0.00002 -0.00036 0.00025 -0.00011 2.00345 A67 2.12316 -0.00003 0.00021 -0.00024 -0.00004 2.12313 A68 2.15646 0.00000 0.00016 -0.00001 0.00014 2.15660 A69 2.11123 -0.00001 0.00004 -0.00009 -0.00005 2.11118 A70 2.10015 0.00001 -0.00002 0.00008 0.00006 2.10021 A71 2.07179 -0.00000 -0.00002 0.00001 -0.00001 2.07178 A72 2.11092 -0.00001 0.00002 -0.00007 -0.00005 2.11087 A73 2.07447 0.00002 -0.00002 0.00008 0.00006 2.07453 A74 2.09779 -0.00001 0.00000 -0.00001 -0.00001 2.09778 A75 2.09298 -0.00002 0.00010 -0.00013 -0.00003 2.09294 A76 2.09850 -0.00001 0.00001 -0.00006 -0.00005 2.09845 A77 2.09171 0.00003 -0.00011 0.00019 0.00008 2.09179 A78 2.09316 -0.00003 0.00011 -0.00017 -0.00006 2.09310 A79 2.09880 0.00000 -0.00003 0.00000 -0.00003 2.09877 A80 2.09123 0.00003 -0.00008 0.00017 0.00009 2.09132 A81 2.08844 0.00005 -0.00018 0.00029 0.00011 2.08854 A82 2.09642 -0.00003 0.00011 -0.00018 -0.00007 2.09635 A83 2.09833 -0.00002 0.00007 -0.00011 -0.00003 2.09829 A84 3.14081 0.00002 -0.00013 0.00134 0.00121 3.14202 A85 3.14172 -0.00004 0.00036 -0.00260 -0.00224 3.13948 D1 0.00666 -0.00001 0.00012 -0.00052 -0.00040 0.00627 D2 3.11336 -0.00000 -0.00012 0.00001 -0.00011 3.11325 D3 -0.00380 0.00000 0.00013 0.00007 0.00020 -0.00360 D4 3.13283 0.00001 0.00014 0.00034 0.00048 3.13330 D5 -2.79237 0.00001 -0.00232 0.00098 -0.00134 -2.79371 D6 -0.71464 -0.00000 -0.00182 0.00035 -0.00147 -0.71611 D7 1.41027 -0.00001 -0.00212 0.00051 -0.00162 1.40865 D8 3.11875 -0.00001 0.00102 -0.00018 0.00084 3.11959 D9 -0.00071 -0.00003 -0.00008 -0.00103 -0.00111 -0.00182 D10 -0.99285 -0.00001 0.00191 0.00006 0.00197 -0.99088 D11 1.09671 0.00001 0.00223 -0.00009 0.00215 1.09885 D12 -3.12974 0.00000 0.00220 0.00004 0.00224 -3.12751 D13 2.12129 0.00002 0.00328 0.00112 0.00440 2.12569 D14 -2.07234 0.00003 0.00360 0.00098 0.00458 -2.06777 D15 -0.01561 0.00003 0.00356 0.00111 0.00467 -0.01094 D16 -0.00405 0.00002 0.00020 0.00053 0.00073 -0.00332 D17 -3.13842 0.00000 -0.00013 0.00025 0.00012 -3.13830 D18 -3.12055 -0.00001 -0.00106 -0.00044 -0.00149 -3.12204 D19 0.02827 -0.00002 -0.00139 -0.00072 -0.00210 0.02616 D20 -0.00756 0.00001 -0.00034 0.00082 0.00047 -0.00708 D21 -3.11212 0.00001 -0.00009 0.00025 0.00016 -3.11196 D22 0.00462 -0.00001 0.00046 -0.00078 -0.00032 0.00430 D23 -3.13348 -0.00000 0.00001 -0.00032 -0.00031 -3.13379 D24 0.00529 0.00003 -0.00006 0.00124 0.00118 0.00647 D25 -3.14066 0.00001 0.00009 0.00033 0.00042 -3.14024 D26 0.00676 0.00000 -0.00022 0.00021 -0.00001 0.00676 D27 3.14080 0.00002 0.00013 0.00050 0.00063 3.14143 D28 -0.00765 -0.00002 0.00018 -0.00094 -0.00077 -0.00842 D29 3.13839 0.00000 0.00003 -0.00002 0.00001 3.13841 D30 -0.91973 -0.00002 -0.00086 -0.00014 -0.00100 -0.92073 D31 1.25488 -0.00002 -0.00071 -0.00009 -0.00080 1.25409 D32 -2.98088 -0.00002 -0.00063 -0.00042 -0.00104 -2.98192 D33 -2.98756 0.00000 -0.00118 0.00063 -0.00055 -2.98811 D34 -0.81294 0.00001 -0.00103 0.00068 -0.00035 -0.81329 D35 1.23448 0.00000 -0.00095 0.00035 -0.00060 1.23389 D36 1.17437 0.00000 -0.00096 0.00024 -0.00073 1.17365 D37 -2.93419 0.00000 -0.00081 0.00029 -0.00053 -2.93472 D38 -0.88677 -0.00000 -0.00073 -0.00004 -0.00077 -0.88754 D39 1.15015 0.00002 -0.00030 0.00031 0.00001 1.15015 D40 -0.93575 0.00002 -0.00061 0.00056 -0.00005 -0.93581 D41 -3.03570 0.00001 -0.00063 0.00031 -0.00033 -3.03602 D42 -3.08602 -0.00001 -0.00003 -0.00019 -0.00022 -3.08624 D43 1.11126 -0.00001 -0.00034 0.00006 -0.00028 1.11098 D44 -0.98869 -0.00002 -0.00036 -0.00019 -0.00055 -0.98924 D45 -0.97611 0.00001 -0.00016 0.00022 0.00006 -0.97605 D46 -3.06201 0.00001 -0.00047 0.00047 -0.00000 -3.06201 D47 1.12123 -0.00000 -0.00049 0.00022 -0.00027 1.12096 D48 -3.10030 0.00002 -0.00058 0.00077 0.00019 -3.10011 D49 0.04696 0.00001 -0.00051 0.00018 -0.00033 0.04662 D50 1.12605 0.00002 -0.00048 0.00051 0.00004 1.12609 D51 -2.00988 0.00001 -0.00041 -0.00008 -0.00049 -2.01037 D52 -0.98977 0.00001 -0.00066 0.00046 -0.00019 -0.98996 D53 2.15749 -0.00000 -0.00059 -0.00013 -0.00072 2.15677 D54 1.12726 0.00000 0.00038 0.00036 0.00074 1.12800 D55 -0.97745 -0.00000 0.00048 0.00023 0.00071 -0.97674 D56 -3.06470 0.00001 0.00038 0.00041 0.00079 -3.06391 D57 -1.08113 0.00000 0.00010 0.00044 0.00054 -1.08060 D58 3.09734 -0.00000 0.00019 0.00031 0.00051 3.09785 D59 1.01009 0.00000 0.00010 0.00049 0.00058 1.01068 D60 -3.12151 0.00000 0.00038 0.00037 0.00075 -3.12076 D61 1.05696 -0.00000 0.00047 0.00025 0.00072 1.05768 D62 -1.03028 0.00001 0.00037 0.00042 0.00079 -1.02949 D63 1.96379 -0.00000 -0.00032 -0.00021 -0.00053 1.96326 D64 -1.21734 0.00000 -0.00059 0.00039 -0.00020 -1.21754 D65 -2.13042 -0.00000 -0.00027 -0.00007 -0.00034 -2.13076 D66 0.97163 0.00000 -0.00054 0.00053 -0.00001 0.97162 D67 -0.07343 0.00000 -0.00059 0.00019 -0.00039 -0.07382 D68 3.02863 0.00001 -0.00086 0.00079 -0.00007 3.02856 D69 -0.00025 0.00000 -0.00010 -0.00022 -0.00032 -0.00058 D70 -3.14101 -0.00000 -0.00011 -0.00023 -0.00033 -3.14135 D71 3.13592 0.00001 -0.00017 0.00035 0.00018 3.13610 D72 -0.00484 0.00000 -0.00017 0.00034 0.00017 -0.00467 D73 3.14063 0.00001 0.00002 0.00030 0.00033 3.14096 D74 0.00674 0.00001 0.00012 0.00016 0.00029 0.00703 D75 0.00434 -0.00000 0.00009 -0.00025 -0.00017 0.00417 D76 -3.12955 -0.00000 0.00019 -0.00039 -0.00021 -3.12976 D77 -3.13886 -0.00001 0.00012 -0.00020 -0.00008 -3.13894 D78 0.00289 -0.00001 0.00004 -0.00012 -0.00008 0.00282 D79 0.00192 -0.00000 0.00012 -0.00020 -0.00007 0.00185 D80 -3.13951 -0.00000 0.00005 -0.00011 -0.00007 -3.13958 D81 -0.00105 0.00000 0.00004 0.00003 0.00007 -0.00098 D82 -3.14145 0.00000 -0.00003 0.00006 0.00003 -3.14142 D83 3.13270 0.00000 -0.00006 0.00017 0.00011 3.13281 D84 -0.00770 0.00000 -0.00013 0.00020 0.00007 -0.00763 D85 0.00053 0.00000 -0.00036 0.00037 0.00001 0.00054 D86 -3.13556 -0.00000 -0.00036 0.00007 -0.00029 -3.13585 D87 3.13832 -0.00000 0.00013 -0.00013 0.00000 3.13832 D88 0.00223 -0.00001 0.00013 -0.00043 -0.00030 0.00193 D89 -3.05308 -0.00002 -0.00141 -0.00138 -0.00280 -3.05587 D90 0.08921 -0.00002 -0.00137 -0.00133 -0.00269 0.08652 D91 0.09247 -0.00002 -0.00192 -0.00087 -0.00279 0.08968 D92 -3.04843 -0.00001 -0.00187 -0.00081 -0.00268 -3.05111 D93 -3.14138 -0.00000 0.00011 -0.00009 0.00002 -3.14136 D94 0.00174 -0.00000 0.00002 -0.00005 -0.00004 0.00170 D95 0.00005 -0.00000 0.00019 -0.00017 0.00001 0.00007 D96 -3.14001 -0.00000 0.00009 -0.00013 -0.00004 -3.14006 D97 3.14098 0.00000 -0.00019 0.00017 -0.00002 3.14096 D98 -0.00215 0.00000 -0.00009 0.00013 0.00004 -0.00211 D99 -0.00178 0.00000 -0.00012 0.00014 0.00002 -0.00176 D100 3.13827 0.00000 -0.00003 0.00010 0.00007 3.13835 D101 -3.13673 -0.00000 -0.00007 -0.00008 -0.00015 -3.13688 D102 0.01153 -0.00001 -0.00015 -0.00021 -0.00036 0.01117 D103 0.00417 -0.00000 -0.00012 -0.00013 -0.00025 0.00392 D104 -3.13075 -0.00001 -0.00020 -0.00027 -0.00047 -3.13122 D105 3.13765 0.00000 0.00005 0.00007 0.00013 3.13777 D106 -0.00192 0.00000 0.00004 0.00004 0.00009 -0.00183 D107 -0.00327 0.00000 0.00010 0.00013 0.00023 -0.00305 D108 3.14034 0.00000 0.00009 0.00010 0.00019 3.14053 D109 -0.00227 0.00000 0.00006 0.00002 0.00008 -0.00219 D110 -3.14060 -0.00000 -0.00001 -0.00000 -0.00001 -3.14061 D111 3.13275 0.00000 0.00014 0.00016 0.00030 3.13305 D112 -0.00558 0.00000 0.00007 0.00013 0.00021 -0.00537 D113 0.00049 -0.00000 -0.00002 -0.00002 -0.00004 0.00045 D114 -3.13996 -0.00000 -0.00004 -0.00003 -0.00007 -3.14002 D115 3.14003 0.00000 -0.00001 0.00001 0.00000 3.14003 D116 -0.00041 -0.00000 -0.00003 0.00000 -0.00003 -0.00044 D117 -0.00059 0.00000 0.00002 0.00009 0.00011 -0.00048 D118 -3.14106 0.00000 -0.00002 0.00007 0.00005 -3.14101 D119 3.13775 0.00000 0.00008 0.00012 0.00020 3.13795 D120 -0.00271 0.00000 0.00005 0.00009 0.00014 -0.00257 D121 0.00148 -0.00000 -0.00004 -0.00010 -0.00014 0.00134 D122 -3.14125 -0.00000 0.00000 -0.00007 -0.00007 -3.14132 D123 -3.14126 -0.00000 -0.00002 -0.00009 -0.00011 -3.14136 D124 -0.00079 -0.00000 0.00002 -0.00006 -0.00004 -0.00084 Item Value Threshold Converged? Maximum Force 0.000117 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.011331 0.000006 NO RMS Displacement 0.002073 0.000004 NO Predicted change in Energy=-5.446213D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760388 -1.782628 2.576319 2 9 0 -3.574955 -1.121579 1.751390 3 9 0 -7.051863 -1.125744 -1.406700 4 8 0 -0.881824 0.262029 -1.286983 5 7 0 -2.112787 2.064861 0.700006 6 7 0 1.549389 -1.024691 0.244878 7 7 0 -1.790755 2.766614 -0.422852 8 7 0 -3.441283 3.816543 0.714385 9 7 0 8.657700 1.019650 -1.650399 10 6 0 -1.571311 -0.221710 -0.149819 11 6 0 -0.894176 -1.580175 0.260617 12 6 0 -1.434188 0.810917 1.005272 13 6 0 -3.057735 -0.468698 -0.479798 14 6 0 -0.816673 -2.552569 -0.930893 15 6 0 0.477752 -1.406125 0.873018 16 6 0 -3.986416 -0.902372 0.471516 17 6 0 -3.548460 -0.270092 -1.776395 18 6 0 2.663227 -0.995278 1.067181 19 6 0 -5.326995 -1.130498 0.194934 20 6 0 -4.886517 -0.485434 -2.106406 21 6 0 -3.097683 2.707514 1.357791 22 6 0 2.422878 -1.374732 2.366575 23 6 0 -5.753872 -0.912210 -1.109407 24 6 0 3.957389 -0.572112 0.501737 25 6 0 -2.618877 3.802136 -0.367261 26 6 0 5.144906 -0.617172 1.254985 27 6 0 4.018950 -0.108257 -0.824634 28 6 0 6.353212 -0.209546 0.707895 29 6 0 5.222806 0.301224 -1.382749 30 6 0 6.401486 0.254421 -0.619009 31 6 0 7.646174 0.675394 -1.187967 32 1 0 -1.536004 -2.019256 1.029025 33 1 0 -0.374376 1.023998 1.158579 34 1 0 -1.861338 0.427577 1.930925 35 1 0 -0.164725 -2.151120 -1.707548 36 1 0 -1.808672 -2.722633 -1.356256 37 1 0 -0.415488 -3.514571 -0.600921 38 1 0 -1.064157 1.220671 -1.356531 39 1 0 -2.851012 0.055043 -2.538596 40 1 0 -6.007108 -1.464704 0.968635 41 1 0 -5.254116 -0.328298 -3.113792 42 1 0 -3.519743 2.342218 2.283254 43 1 0 3.111937 -1.432495 3.196017 44 1 0 -2.621304 4.568126 -1.130243 45 1 0 5.131661 -0.978988 2.277286 46 1 0 3.107524 -0.072640 -1.408940 47 1 0 7.261531 -0.250123 1.298895 48 1 0 5.257098 0.658329 -2.406237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462364 0.000000 3 F 8.793589 4.697067 0.000000 4 O 4.669324 4.289410 6.325316 0.000000 5 N 5.155469 3.660157 6.246010 2.951880 0.000000 6 N 2.575385 5.342084 8.758964 3.148499 4.812900 7 N 6.016557 4.798828 6.617981 2.801040 1.362708 8 N 7.243726 5.047603 6.477768 4.815691 2.198522 9 N 9.385385 12.876136 15.857253 9.576460 11.073403 10 C 3.912175 2.904987 5.695040 1.415110 2.498762 11 C 2.853252 3.101499 6.395590 2.406020 3.868381 12 C 3.743105 2.978946 6.412998 2.420912 1.458101 13 C 5.064023 2.381590 4.152579 2.433125 2.950218 14 C 3.921794 4.104936 6.414033 2.837782 5.065610 15 C 1.767165 4.156554 7.872155 3.049064 4.334579 16 C 5.266612 1.362142 3.602021 3.753217 3.516698 17 C 6.308729 3.629187 3.625279 2.762901 3.694012 18 C 2.553079 6.276863 10.025970 4.437375 5.684151 19 C 6.569056 2.343561 2.353811 4.888226 4.560323 20 C 7.449709 4.124011 2.363961 4.155444 4.698248 21 C 6.044080 3.878745 6.162127 4.229096 1.347481 22 C 1.724600 6.034612 10.201486 5.191197 5.931316 23 C 7.535104 3.602177 1.348614 5.014700 5.039289 24 C 3.998756 7.655047 11.187147 5.226212 6.621176 25 C 7.160565 5.444790 6.709381 4.049148 2.100788 26 C 4.725274 8.748533 12.494174 6.599702 7.757281 27 C 4.998822 8.082705 11.132699 4.936443 6.681704 28 C 6.102891 10.024429 13.601726 7.519818 8.766192 29 C 6.319006 9.447106 12.357359 6.105507 7.826826 30 C 6.795710 10.346088 13.546878 7.313881 8.803995 31 C 8.223489 11.738086 14.809599 8.538584 10.036552 32 H 2.779123 2.341998 6.095558 3.316038 4.137747 33 H 3.342877 3.898543 7.469329 2.611297 2.077440 34 H 3.489268 2.317025 6.363497 3.367756 2.063755 35 H 4.398083 4.965267 6.969547 2.552332 5.231230 36 H 4.790494 3.916707 5.481209 3.126028 5.219272 37 H 3.804887 4.608905 7.099102 3.866634 5.975223 38 H 5.274095 4.631351 6.431236 0.978303 2.457972 39 H 6.525458 4.506940 4.508058 2.342452 3.882381 40 H 6.963098 2.577947 2.616987 5.859860 5.262674 41 H 8.406348 5.207578 2.604223 4.775212 5.490010 42 H 5.951451 3.504827 6.174009 4.902284 2.136147 43 H 2.456909 6.848222 11.161628 6.238496 6.764563 44 H 8.093610 6.448721 7.219864 4.646809 3.142409 45 H 4.454580 8.723650 12.729161 7.099729 8.014665 46 H 4.931064 7.466156 10.213822 4.005218 6.022309 47 H 6.800386 10.880883 14.593156 8.559399 9.674485 48 H 7.141746 9.922656 12.477681 6.252692 8.120486 6 7 8 9 10 6 N 0.000000 7 N 5.096707 0.000000 8 N 6.968845 2.262721 0.000000 9 N 7.635410 10.664378 12.641211 0.000000 10 C 3.246433 3.008785 4.533337 10.412751 0.000000 11 C 2.505957 4.490608 5.984834 10.082133 1.572386 12 C 3.584604 2.447739 3.625856 10.437546 1.555429 13 C 4.696794 3.475015 4.465028 11.867473 1.542513 14 C 3.052064 5.431451 7.082451 10.150969 2.571470 15 C 1.299406 4.923125 6.531483 8.897391 2.578312 16 C 5.541793 4.368327 4.756502 12.964196 2.584974 17 C 5.535614 3.760743 4.787072 12.274757 2.560705 18 C 1.384804 6.017473 7.780947 6.883232 4.473344 19 C 6.877379 5.298503 5.319676 14.268850 3.879421 20 C 6.873152 4.795197 5.343461 13.635213 3.858545 21 C 6.063267 2.209580 1.327395 12.251005 3.630848 22 C 2.321014 6.533479 8.004215 7.793725 4.859552 23 C 7.428618 5.450817 5.570942 14.550538 4.346426 24 C 2.463589 6.711417 8.604991 5.409096 5.577977 25 C 6.406825 1.327095 1.358866 11.685455 4.163654 26 C 3.756878 7.897375 9.678467 4.843569 6.872949 27 C 2.842963 6.494535 8.568998 4.844797 5.631986 28 C 4.894442 8.744158 10.589692 3.518968 7.970814 29 C 4.230983 7.495971 9.582374 3.519413 6.924854 30 C 5.091687 8.571020 10.552097 2.596121 8.000770 31 C 6.489539 9.696093 11.679789 1.164277 9.319043 32 H 3.335220 5.007734 6.147003 10.969315 2.149905 33 H 2.955139 2.746591 4.171515 9.458793 2.167106 34 H 4.072455 3.319087 3.932084 11.127739 2.198905 35 H 2.831783 5.336528 7.225968 9.375085 2.850899 36 H 4.089402 5.568069 7.050801 11.119179 2.786834 37 H 3.282623 6.432445 8.039322 10.197220 3.518856 38 H 3.799577 1.946699 4.083867 9.728375 1.947774 39 H 5.317620 3.599046 5.007912 11.583170 2.724056 40 H 7.603820 6.133346 5.877047 15.102581 4.740493 41 H 7.619271 5.367915 5.926298 14.053366 4.728588 42 H 6.417721 3.239216 2.154331 12.865183 4.036082 43 H 3.364087 7.400346 8.755318 7.762490 5.881618 44 H 7.110924 2.106101 2.154042 11.835463 5.000625 45 H 4.118913 8.321065 9.946616 5.643954 7.168971 46 H 2.463595 5.746900 7.907030 5.661789 4.847587 47 H 5.859990 9.695824 11.464278 3.501421 8.950904 48 H 4.858815 7.619115 9.765984 3.502276 7.245210 11 12 13 14 15 11 C 0.000000 12 C 2.561923 0.000000 13 C 2.542555 2.545340 0.000000 14 C 1.539887 3.929771 3.093278 0.000000 15 C 1.512453 2.930577 3.899815 2.498793 0.000000 16 C 3.172672 3.119956 1.398399 3.838903 4.510407 17 C 3.593182 3.657376 1.400506 3.658858 4.951802 18 C 3.694288 4.478279 5.949776 4.304318 2.232217 19 C 4.456053 4.424894 2.458207 4.861356 5.850714 20 C 4.768652 4.825105 2.447565 4.713651 6.204838 21 C 4.944038 2.547266 3.669693 6.173294 5.471816 22 C 3.934477 4.637582 6.241783 4.770250 2.452593 23 C 5.093112 5.108885 2.803973 5.205630 6.557980 24 C 4.961049 5.588866 7.084213 5.363423 3.597402 25 C 5.686660 3.497817 4.294797 6.629321 6.184932 26 C 6.195696 6.736933 8.385395 6.638091 4.748755 27 C 5.242434 5.824959 7.094245 5.419336 4.136009 28 C 7.389405 7.859604 9.489136 7.718978 5.998341 29 C 6.607404 7.090698 8.365134 6.695044 5.524406 30 C 7.574045 8.021581 9.487842 7.751018 6.330417 31 C 8.951176 9.342464 10.788147 9.061214 7.743814 32 H 1.093246 2.832104 2.645080 2.154795 2.110801 33 H 2.803256 1.091837 3.480350 4.165735 2.590978 34 H 2.785032 1.089146 2.836593 4.261760 3.154833 35 H 2.175258 4.212434 3.564748 1.090592 2.761723 36 H 2.180777 4.266501 2.721867 1.092666 3.454069 37 H 2.171007 4.725193 4.034040 1.093287 2.723218 38 H 3.238642 2.425476 2.756262 3.805228 3.774710 39 H 3.786653 3.890724 2.134405 3.677348 4.985458 40 H 5.163013 5.107974 3.433480 5.633141 6.485830 41 H 5.653574 5.732045 3.432451 5.422483 7.064748 42 H 5.135156 2.885768 3.968520 6.449517 5.658516 43 H 4.968634 5.522637 7.246059 5.806886 3.512257 44 H 6.535983 4.481773 5.097367 7.348520 7.022029 45 H 6.382718 6.923305 8.656103 6.939110 4.879886 46 H 4.590608 5.218835 6.247446 4.666679 3.728433 47 H 8.328422 8.765133 10.473719 8.690834 6.894735 48 H 7.068323 7.512323 8.609171 7.026891 6.152856 16 17 18 19 20 16 C 0.000000 17 C 2.375855 0.000000 18 C 6.676916 6.869998 0.000000 19 C 1.387692 2.790989 8.038827 0.000000 20 C 2.762191 1.394875 8.205499 2.430287 0.000000 21 C 3.821859 4.346545 6.854430 4.588289 5.039395 22 C 6.700256 7.351279 1.374837 8.052093 8.615431 23 C 2.371353 2.391867 8.694365 1.389669 1.388686 24 C 7.950725 7.849769 1.474331 9.306218 9.220878 25 C 4.970523 4.408268 7.278284 5.655160 5.152676 26 C 9.169308 9.213270 2.517333 10.537927 10.580442 27 C 8.148406 7.628744 2.490734 9.456806 9.005140 28 C 10.365510 10.208744 3.789782 11.727681 11.589991 29 C 9.470835 8.798663 3.772867 10.762770 10.165674 30 C 10.508850 10.030756 4.287139 11.837979 11.409589 31 C 11.855816 11.249890 5.718968 13.171057 12.619801 32 H 2.750049 3.870392 4.322444 3.982111 4.838334 33 H 4.150879 4.512599 3.648679 5.486246 5.770435 34 H 2.900793 4.132474 4.821022 4.177564 5.126923 35 H 4.573075 3.872037 4.127033 5.595546 5.022840 36 H 3.375896 3.036171 5.371656 4.161692 3.878261 37 H 4.552497 4.660890 4.313686 5.517253 5.606447 38 H 4.048292 2.927528 4.967716 5.109484 4.252475 39 H 3.356569 1.083096 6.671704 3.874039 2.149926 40 H 2.155584 3.873918 8.683593 1.082987 3.416222 41 H 3.845913 2.168243 8.978291 3.405364 1.083811 42 H 3.745336 4.827601 7.130696 4.437002 5.397481 43 H 7.621716 8.392672 2.219108 8.961767 9.643022 44 H 5.861357 4.968449 7.981629 6.446020 5.623393 45 H 9.295484 9.606215 2.749143 10.665019 10.946426 46 H 7.385699 6.669043 2.679521 8.650582 8.035019 47 H 11.297182 11.238938 4.664049 12.667469 12.618499 48 H 9.806111 8.876741 4.639743 11.044864 10.212297 21 22 23 24 25 21 C 0.000000 22 C 6.939667 0.000000 23 C 5.122969 8.896944 0.000000 24 C 7.827057 2.544905 9.849875 0.000000 25 C 2.098394 7.726132 5.709994 7.945847 0.000000 26 C 8.888441 3.036275 11.156198 1.406986 9.079553 27 C 7.958518 3.786188 9.809969 1.406489 7.717585 28 C 9.912165 4.422262 12.262862 2.431856 9.886755 29 C 9.084676 4.970499 11.046927 2.432136 8.647520 30 C 10.007977 5.234231 12.221057 2.812977 9.696216 31 C 11.226792 6.642334 13.493994 4.244821 10.762032 32 H 4.988916 4.228143 4.856836 5.705228 6.083653 33 H 3.207852 3.877859 6.150743 4.662960 3.883815 34 H 2.656152 4.668256 5.117663 6.074499 4.152489 35 H 6.450184 4.888450 5.755974 4.936196 6.577271 36 H 6.205972 5.795026 4.347777 6.428401 6.648845 37 H 7.053017 4.630471 5.960636 5.384790 7.644849 38 H 3.703170 5.723378 5.157875 5.646517 3.171713 39 H 4.719986 7.342947 3.377092 7.482732 4.336967 40 H 5.101333 8.545583 2.165096 10.015284 6.403463 41 H 5.819055 9.490293 2.146687 9.898652 5.616796 42 H 1.080767 7.009808 5.205073 8.220378 3.157237 43 H 7.686230 1.079867 9.869648 2.951981 8.540523 44 H 3.143108 8.543365 6.312488 8.506740 1.081151 45 H 9.064098 2.738995 11.400394 2.167265 9.482807 46 H 7.340888 4.051999 8.906118 2.149984 6.992185 47 H 10.773320 5.081068 13.252887 3.414161 10.808300 48 H 9.389858 5.911504 11.197760 3.414608 8.721923 26 27 28 29 30 26 C 0.000000 27 C 2.419005 0.000000 28 C 1.387613 2.794222 0.000000 29 C 2.794130 1.388682 2.430945 0.000000 30 C 2.418785 2.418738 1.406510 1.405267 0.000000 31 C 3.727610 3.728655 2.459504 2.459807 1.431845 32 H 6.830187 6.159991 8.100488 7.542069 8.419582 33 H 5.758924 4.951408 6.854573 6.189442 7.047295 34 H 7.115887 6.515981 8.329499 7.821860 8.649069 35 H 6.270708 4.738772 7.217172 5.928320 7.077193 36 H 7.720349 6.409272 8.785936 7.654156 8.764307 37 H 6.538906 5.596183 7.645357 6.852876 7.789529 38 H 6.982131 5.280809 7.831011 6.353895 7.563954 39 H 8.875688 7.082423 9.763578 8.159849 9.451629 40 H 11.187839 10.275097 12.426621 11.608553 12.627320 41 H 11.283143 9.553973 12.220860 10.637608 11.933840 42 H 9.213656 8.514440 10.318357 9.697288 10.545748 43 H 2.926657 4.329193 4.265234 5.331665 5.312367 44 H 9.637980 8.127419 10.331836 8.933100 10.013998 45 H 1.084521 3.408549 2.132420 3.878545 3.394448 46 H 3.397637 1.083227 3.877399 2.148227 3.403108 47 H 2.148664 3.878638 1.084423 3.413444 2.161620 48 H 3.878664 2.149915 3.413574 1.084540 2.160312 31 32 33 34 35 31 C 0.000000 32 H 9.822860 0.000000 33 H 8.364031 3.259994 0.000000 34 H 10.009079 2.627976 1.778564 0.000000 35 H 8.322817 3.063760 4.282524 4.771442 0.000000 36 H 10.048334 2.501730 4.734854 4.553258 1.775555 37 H 9.104439 2.479565 4.867867 4.903188 1.773838 38 H 8.729009 4.051006 2.615388 3.474458 3.507303 39 H 10.601884 4.331268 4.554306 4.592913 3.574065 40 H 13.987246 4.505768 6.160957 4.657697 6.462706 41 H 13.081806 5.817785 6.625233 6.126292 5.585884 42 H 11.811239 4.952854 3.591091 2.557399 6.882785 43 H 6.649948 5.161734 4.726509 5.458369 5.941202 44 H 10.980792 7.016689 4.779983 5.205040 7.177488 45 H 4.589960 6.862803 5.964889 7.141458 6.730862 46 H 4.605185 5.594223 4.463002 6.007869 3.888040 47 H 2.681234 8.977711 7.742748 9.169813 8.234183 48 H 2.681819 8.069494 6.674963 8.338846 6.146327 36 37 38 39 40 36 H 0.000000 37 H 1.771626 0.000000 38 H 4.012973 4.838826 0.000000 39 H 3.193726 4.735874 2.439020 0.000000 40 H 4.961287 6.158869 6.086904 4.956939 0.000000 41 H 4.548939 6.314995 4.800315 2.500541 4.304024 42 H 6.467341 7.228888 4.531644 5.378531 4.733694 43 H 6.826422 5.585204 6.723447 8.405672 9.387186 44 H 7.339388 8.394986 3.698833 4.733301 7.229385 45 H 8.025656 6.744191 7.512077 9.380033 11.225893 46 H 5.585178 4.991131 4.367874 6.066018 9.521934 47 H 9.768916 8.555848 8.861806 10.820490 13.328206 48 H 7.903067 7.269835 6.432448 8.131601 11.949033 41 42 43 44 45 41 H 0.000000 42 H 6.266402 0.000000 43 H 10.536782 7.685101 0.000000 44 H 5.902638 4.172987 9.359169 0.000000 45 H 11.719705 9.266997 2.264734 10.123745 0.000000 46 H 8.537499 7.961438 4.801546 7.377930 4.301960 47 H 13.270996 11.132164 4.713407 11.259959 2.454555 48 H 10.581100 10.092559 6.352835 8.887289 4.963057 46 47 48 46 H 0.000000 47 H 4.961819 0.000000 48 H 2.479837 4.309413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2692270 0.0622118 0.0589729 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.1639611345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= 0.000011 -0.000056 -0.000112 Rot= 1.000000 -0.000055 0.000002 0.000003 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1634 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3550 236. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44044616 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000015409 -0.000032022 0.000051284 2 9 -0.000000738 0.000010214 0.000003594 3 9 0.000018589 0.000000327 0.000000350 4 8 0.000003480 -0.000090688 -0.000001421 5 7 0.000025054 -0.000034587 -0.000051823 6 7 0.000000953 0.000000754 -0.000038597 7 7 -0.000063640 -0.000046516 0.000016460 8 7 -0.000096395 0.000034386 -0.000001591 9 7 0.000069374 -0.000048215 -0.000005830 10 6 0.000048345 0.000038177 -0.000063283 11 6 -0.000010890 -0.000024740 0.000035795 12 6 0.000017204 0.000000220 0.000048412 13 6 -0.000003379 -0.000019606 0.000057573 14 6 0.000003291 0.000016190 0.000006480 15 6 0.000002463 0.000037822 -0.000046310 16 6 -0.000004044 0.000009087 -0.000030453 17 6 -0.000013849 -0.000005079 -0.000013469 18 6 0.000003153 -0.000002624 -0.000000136 19 6 0.000026155 -0.000003912 0.000020075 20 6 0.000031396 0.000013477 -0.000007681 21 6 0.000025824 0.000070157 -0.000028983 22 6 -0.000019028 0.000002230 -0.000012338 23 6 -0.000044944 -0.000000442 -0.000002074 24 6 -0.000019188 0.000003321 0.000001934 25 6 0.000049372 0.000016436 0.000096802 26 6 -0.000007077 -0.000004896 0.000034512 27 6 0.000011357 -0.000005032 -0.000005832 28 6 0.000037726 -0.000006776 0.000005758 29 6 -0.000008798 0.000006503 -0.000040498 30 6 0.000036025 -0.000051111 0.000026010 31 6 -0.000121143 0.000106348 -0.000002584 32 1 0.000002109 0.000013249 -0.000022220 33 1 -0.000001416 -0.000014355 0.000017022 34 1 -0.000000871 -0.000003101 -0.000000077 35 1 0.000004617 -0.000000050 -0.000017026 36 1 0.000002900 0.000005945 0.000004044 37 1 -0.000000801 0.000006219 0.000000000 38 1 -0.000001697 0.000020448 -0.000002323 39 1 -0.000006405 -0.000004263 -0.000005491 40 1 -0.000002592 -0.000001724 -0.000001056 41 1 -0.000002445 0.000002571 -0.000002582 42 1 0.000007678 -0.000009690 -0.000017034 43 1 -0.000012524 -0.000010697 -0.000000835 44 1 -0.000002032 -0.000008149 0.000012009 45 1 0.000006717 0.000013977 -0.000018982 46 1 0.000003905 0.000004569 0.000000926 47 1 -0.000007005 -0.000003009 -0.000003368 48 1 -0.000002194 -0.000001345 0.000004855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121143 RMS 0.000029708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107919 RMS 0.000020962 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= -4.44D-07 DEPred=-5.45D-07 R= 8.16D-01 Trust test= 8.16D-01 RLast= 1.21D-02 DXMaxT set to 3.49D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00225 0.00258 0.00372 0.00623 0.00713 Eigenvalues --- 0.00941 0.01058 0.01171 0.01453 0.01475 Eigenvalues --- 0.01582 0.01653 0.01703 0.01735 0.01898 Eigenvalues --- 0.02010 0.02017 0.02079 0.02089 0.02091 Eigenvalues --- 0.02117 0.02128 0.02130 0.02137 0.02163 Eigenvalues --- 0.02163 0.02169 0.02189 0.02198 0.02227 Eigenvalues --- 0.02234 0.02240 0.02328 0.02429 0.02443 Eigenvalues --- 0.02619 0.02887 0.03705 0.03927 0.04783 Eigenvalues --- 0.04893 0.05224 0.05515 0.05617 0.05676 Eigenvalues --- 0.05790 0.06650 0.07883 0.09365 0.12856 Eigenvalues --- 0.14672 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16012 0.16043 0.16058 0.16143 0.17039 Eigenvalues --- 0.17504 0.18867 0.19208 0.21880 0.22238 Eigenvalues --- 0.22537 0.22995 0.23170 0.23597 0.24061 Eigenvalues --- 0.24092 0.24601 0.24816 0.24878 0.24959 Eigenvalues --- 0.25000 0.25006 0.25030 0.25070 0.25561 Eigenvalues --- 0.26211 0.26768 0.27524 0.28481 0.29114 Eigenvalues --- 0.30888 0.31711 0.32353 0.33331 0.34419 Eigenvalues --- 0.34521 0.34608 0.34653 0.34860 0.35100 Eigenvalues --- 0.35221 0.35420 0.35435 0.35458 0.35541 Eigenvalues --- 0.35579 0.35618 0.35648 0.35877 0.36021 Eigenvalues --- 0.36390 0.38962 0.40693 0.41122 0.41732 Eigenvalues --- 0.42392 0.42713 0.43344 0.44764 0.45073 Eigenvalues --- 0.45922 0.46098 0.46494 0.46721 0.46950 Eigenvalues --- 0.47166 0.47518 0.47768 0.48364 0.51061 Eigenvalues --- 0.51812 0.52162 0.53665 0.54624 0.59716 Eigenvalues --- 0.61364 0.64790 1.25619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.14997641D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92502 0.69128 -0.37216 -0.18123 -0.05020 RFO-DIIS coefs: 0.02121 -0.02141 -0.01251 Iteration 1 RMS(Cart)= 0.00142774 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33946 0.00004 -0.00025 0.00019 -0.00006 3.33940 R2 3.25902 -0.00002 0.00011 -0.00008 0.00003 3.25905 R3 2.57408 0.00000 -0.00001 0.00002 0.00000 2.57408 R4 2.54851 -0.00002 0.00001 -0.00004 -0.00003 2.54848 R5 2.67417 -0.00002 0.00012 -0.00012 -0.00001 2.67416 R6 1.84873 0.00002 0.00005 -0.00002 0.00004 1.84876 R7 2.57514 -0.00007 0.00021 -0.00024 -0.00003 2.57511 R8 2.75541 0.00005 0.00016 -0.00010 0.00006 2.75547 R9 2.54637 0.00005 -0.00014 0.00016 0.00002 2.54639 R10 2.45552 0.00001 -0.00001 0.00002 0.00001 2.45553 R11 2.61690 0.00001 -0.00008 0.00005 -0.00003 2.61687 R12 2.50785 0.00003 -0.00001 0.00002 0.00001 2.50786 R13 2.50841 -0.00000 0.00011 -0.00014 -0.00003 2.50839 R14 2.56789 -0.00002 -0.00009 0.00006 -0.00003 2.56785 R15 2.20016 0.00005 -0.00005 0.00005 -0.00000 2.20016 R16 2.97138 -0.00003 0.00014 -0.00014 0.00000 2.97138 R17 2.93933 0.00005 -0.00002 0.00004 0.00002 2.93935 R18 2.91493 -0.00000 -0.00022 0.00027 0.00005 2.91497 R19 2.90996 -0.00002 0.00001 0.00001 0.00002 2.90998 R20 2.85812 -0.00002 0.00011 -0.00009 0.00002 2.85814 R21 2.06594 -0.00002 0.00009 -0.00010 -0.00001 2.06592 R22 2.06327 -0.00000 -0.00000 0.00001 0.00001 2.06328 R23 2.05819 0.00000 0.00009 -0.00009 0.00000 2.05819 R24 2.64259 -0.00002 -0.00000 0.00004 0.00004 2.64263 R25 2.64657 0.00002 -0.00014 0.00011 -0.00002 2.64655 R26 2.06092 0.00001 -0.00007 0.00006 -0.00001 2.06091 R27 2.06484 -0.00001 0.00004 -0.00005 -0.00001 2.06483 R28 2.06601 -0.00000 0.00003 -0.00003 -0.00001 2.06600 R29 2.62236 -0.00001 0.00000 -0.00004 -0.00004 2.62232 R30 2.63593 -0.00002 0.00007 -0.00006 0.00001 2.63594 R31 2.04675 -0.00000 0.00002 -0.00002 0.00000 2.04676 R32 2.59807 0.00001 0.00001 0.00000 0.00001 2.59807 R33 2.78608 -0.00000 0.00001 0.00002 0.00004 2.78612 R34 2.62609 0.00002 0.00000 0.00004 0.00004 2.62614 R35 2.04655 0.00000 -0.00001 0.00002 0.00001 2.04656 R36 2.62424 0.00002 -0.00005 0.00004 -0.00002 2.62422 R37 2.04811 0.00000 -0.00002 0.00003 0.00001 2.04811 R38 2.04235 -0.00002 0.00007 -0.00007 -0.00000 2.04235 R39 2.04065 -0.00001 0.00000 -0.00001 -0.00000 2.04065 R40 2.65882 0.00002 -0.00007 0.00008 0.00001 2.65883 R41 2.65788 0.00001 -0.00007 0.00012 0.00004 2.65792 R42 2.04308 -0.00001 0.00006 -0.00007 -0.00001 2.04307 R43 2.62221 0.00002 -0.00002 -0.00000 -0.00003 2.62218 R44 2.04945 -0.00002 0.00007 -0.00007 0.00000 2.04945 R45 2.62423 -0.00001 0.00005 -0.00007 -0.00002 2.62421 R46 2.04700 -0.00000 0.00003 -0.00004 -0.00002 2.04698 R47 2.65792 0.00001 -0.00005 0.00008 0.00003 2.65795 R48 2.04926 -0.00001 0.00002 -0.00001 0.00001 2.04927 R49 2.65557 0.00001 -0.00007 0.00006 -0.00000 2.65557 R50 2.04948 -0.00001 0.00002 -0.00000 0.00001 2.04950 R51 2.70579 -0.00003 0.00010 -0.00012 -0.00002 2.70578 A1 1.55736 -0.00002 0.00012 -0.00012 0.00000 1.55736 A2 1.87684 0.00001 0.00019 -0.00030 -0.00011 1.87673 A3 2.10063 0.00007 0.00033 -0.00015 0.00017 2.10081 A4 1.90643 -0.00005 -0.00019 0.00017 -0.00003 1.90640 A5 2.27591 -0.00002 -0.00011 -0.00001 -0.00013 2.27578 A6 1.96333 -0.00003 0.00013 -0.00013 0.00000 1.96333 A7 1.79245 0.00001 0.00051 -0.00051 -0.00000 1.79245 A8 1.79293 -0.00008 0.00058 -0.00061 -0.00002 1.79290 A9 1.87053 -0.00004 0.00019 -0.00027 -0.00008 1.87046 A10 1.90378 0.00007 0.00018 -0.00008 0.00010 1.90388 A11 1.93087 -0.00000 -0.00009 0.00016 0.00008 1.93095 A12 1.91958 -0.00002 0.00030 -0.00030 -0.00000 1.91958 A13 1.90974 0.00002 -0.00022 0.00016 -0.00006 1.90968 A14 1.92849 -0.00003 -0.00035 0.00031 -0.00004 1.92845 A15 1.94471 -0.00000 -0.00010 0.00006 -0.00004 1.94467 A16 1.97893 -0.00001 0.00032 -0.00030 0.00001 1.97894 A17 1.85213 -0.00000 0.00009 -0.00010 -0.00000 1.85212 A18 1.91805 -0.00000 0.00005 -0.00004 0.00001 1.91806 A19 1.89630 0.00000 -0.00016 0.00020 0.00004 1.89634 A20 1.86937 0.00001 -0.00022 0.00021 -0.00001 1.86936 A21 1.95458 0.00008 0.00024 -0.00016 0.00008 1.95466 A22 1.88948 -0.00001 0.00008 0.00003 0.00011 1.88959 A23 1.87349 -0.00004 -0.00021 0.00005 -0.00016 1.87333 A24 1.89590 -0.00002 0.00004 0.00004 0.00008 1.89598 A25 1.94218 -0.00003 -0.00022 0.00011 -0.00012 1.94206 A26 1.90714 0.00001 0.00008 -0.00008 0.00001 1.90715 A27 2.14609 0.00001 -0.00030 0.00024 -0.00006 2.14603 A28 2.10947 -0.00000 0.00016 -0.00011 0.00005 2.10951 A29 2.02762 -0.00000 0.00014 -0.00012 0.00002 2.02763 A30 1.92695 0.00002 -0.00023 0.00022 -0.00001 1.92694 A31 1.93244 -0.00001 0.00004 -0.00007 -0.00003 1.93241 A32 1.91833 -0.00001 0.00010 -0.00011 -0.00001 1.91832 A33 1.89946 -0.00000 0.00002 -0.00001 0.00001 1.89948 A34 1.89597 -0.00000 0.00005 -0.00002 0.00003 1.89600 A35 1.88987 0.00001 0.00003 -0.00003 0.00000 1.88987 A36 1.97858 0.00002 -0.00011 0.00012 0.00001 1.97859 A37 2.10695 -0.00002 0.00013 -0.00008 0.00005 2.10700 A38 2.19707 0.00000 -0.00004 -0.00002 -0.00006 2.19702 A39 2.08117 -0.00001 -0.00010 0.00010 0.00000 2.08117 A40 2.04051 -0.00000 0.00019 -0.00017 0.00001 2.04052 A41 2.16150 0.00001 -0.00009 0.00007 -0.00002 2.16149 A42 2.13325 0.00000 -0.00008 0.00007 -0.00000 2.13324 A43 2.05833 0.00001 -0.00004 0.00003 -0.00002 2.05832 A44 2.09158 -0.00001 0.00012 -0.00010 0.00002 2.09160 A45 1.99846 0.00000 -0.00002 0.00001 -0.00000 1.99846 A46 2.07647 -0.00001 -0.00007 0.00008 0.00001 2.07648 A47 2.20825 0.00000 0.00008 -0.00010 -0.00001 2.20824 A48 2.04654 0.00000 -0.00001 0.00001 0.00001 2.04655 A49 2.11182 0.00000 0.00002 0.00002 0.00003 2.11186 A50 2.12482 -0.00000 -0.00001 -0.00003 -0.00004 2.12478 A51 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 A52 2.12102 0.00000 -0.00000 0.00001 0.00001 2.12104 A53 2.09443 -0.00000 -0.00000 -0.00001 -0.00001 2.09442 A54 1.92949 0.00007 -0.00022 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1.05768 -0.00001 0.00054 -0.00035 0.00018 1.05787 D62 -1.02949 -0.00000 0.00042 -0.00021 0.00020 -1.02928 D63 1.96326 0.00001 -0.00012 -0.00004 -0.00015 1.96310 D64 -1.21754 0.00000 -0.00069 0.00047 -0.00022 -1.21776 D65 -2.13076 -0.00000 0.00003 -0.00022 -0.00019 -2.13095 D66 0.97162 -0.00001 -0.00055 0.00029 -0.00026 0.97137 D67 -0.07382 0.00000 -0.00027 0.00012 -0.00015 -0.07397 D68 3.02856 -0.00000 -0.00084 0.00063 -0.00021 3.02835 D69 -0.00058 0.00001 0.00003 -0.00012 -0.00008 -0.00066 D70 -3.14135 -0.00000 -0.00014 0.00007 -0.00007 -3.14141 D71 3.13610 0.00001 0.00021 -0.00025 -0.00004 3.13606 D72 -0.00467 0.00000 0.00004 -0.00007 -0.00002 -0.00469 D73 3.14096 0.00000 0.00002 0.00006 0.00007 3.14103 D74 0.00703 0.00000 0.00010 -0.00002 0.00008 0.00710 D75 0.00417 -0.00000 -0.00016 0.00019 0.00003 0.00420 D76 -3.12976 0.00000 -0.00007 0.00011 0.00003 -3.12972 D77 -3.13894 -0.00001 -0.00009 0.00010 0.00001 -3.13893 D78 0.00282 -0.00001 -0.00011 0.00011 0.00000 0.00282 D79 0.00185 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3.14096 0.00000 -0.00026 0.00029 0.00002 3.14099 D98 -0.00211 0.00000 -0.00002 -0.00000 -0.00002 -0.00213 D99 -0.00176 0.00000 -0.00013 0.00015 0.00002 -0.00174 D100 3.13835 -0.00000 0.00011 -0.00014 -0.00002 3.13832 D101 -3.13688 -0.00000 -0.00002 -0.00012 -0.00013 -3.13701 D102 0.01117 -0.00001 -0.00007 -0.00019 -0.00026 0.01091 D103 0.00392 -0.00000 -0.00011 -0.00000 -0.00012 0.00381 D104 -3.13122 -0.00000 -0.00017 -0.00007 -0.00024 -3.13146 D105 3.13777 0.00000 -0.00000 0.00011 0.00011 3.13788 D106 -0.00183 0.00000 -0.00000 0.00009 0.00009 -0.00174 D107 -0.00305 0.00000 0.00009 -0.00000 0.00009 -0.00295 D108 3.14053 0.00000 0.00010 -0.00002 0.00008 3.14061 D109 -0.00219 0.00000 0.00006 0.00003 0.00009 -0.00210 D110 -3.14061 -0.00000 -0.00000 -0.00001 -0.00002 -3.14063 D111 3.13305 0.00000 0.00012 0.00010 0.00021 3.13326 D112 -0.00537 0.00000 0.00005 0.00006 0.00011 -0.00526 D113 0.00045 -0.00000 -0.00003 -0.00002 -0.00004 0.00041 D114 -3.14002 0.00000 -0.00002 -0.00000 -0.00002 -3.14005 D115 3.14003 -0.00000 -0.00003 -0.00000 -0.00003 3.14000 D116 -0.00044 0.00000 -0.00002 0.00001 -0.00001 -0.00045 D117 -0.00048 -0.00000 0.00001 -0.00005 -0.00004 -0.00052 D118 -3.14101 -0.00001 -0.00006 -0.00004 -0.00009 -3.14110 D119 3.13795 -0.00000 0.00008 -0.00001 0.00007 3.13802 D120 -0.00257 -0.00000 0.00001 -0.00000 0.00001 -0.00256 D121 0.00134 0.00000 -0.00003 0.00004 0.00002 0.00136 D122 -3.14132 0.00000 0.00004 0.00003 0.00007 -3.14124 D123 -3.14136 0.00000 -0.00003 0.00003 -0.00001 -3.14137 D124 -0.00084 0.00000 0.00003 0.00002 0.00005 -0.00079 Item Value Threshold Converged? Maximum Force 0.000108 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.007804 0.000006 NO RMS Displacement 0.001428 0.000004 NO Predicted change in Energy=-4.868543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760413 -1.782459 2.576101 2 9 0 -3.575236 -1.121061 1.751111 3 9 0 -7.051628 -1.126090 -1.407531 4 8 0 -0.881636 0.262417 -1.286864 5 7 0 -2.113552 2.064717 0.700571 6 7 0 1.549439 -1.024614 0.244658 7 7 0 -1.792498 2.766603 -0.422463 8 7 0 -3.441019 3.817185 0.717091 9 7 0 8.659137 1.016812 -1.649744 10 6 0 -1.571329 -0.221544 -0.149923 11 6 0 -0.894119 -1.580021 0.260350 12 6 0 -1.434609 0.810828 1.005458 13 6 0 -3.057688 -0.468712 -0.480177 14 6 0 -0.816528 -2.552207 -0.931337 15 6 0 0.477789 -1.405982 0.872825 16 6 0 -3.986514 -0.902170 0.471122 17 6 0 -3.548194 -0.270473 -1.776900 18 6 0 2.663249 -0.995076 1.066970 19 6 0 -5.327024 -1.130389 0.194382 20 6 0 -4.886200 -0.485920 -2.107071 21 6 0 -3.097169 2.707855 1.359813 22 6 0 2.422882 -1.374391 2.366406 23 6 0 -5.753706 -0.912434 -1.110103 24 6 0 3.957449 -0.571994 0.501501 25 6 0 -2.619779 3.802724 -0.365418 26 6 0 5.144581 -0.614989 1.255484 27 6 0 4.019426 -0.110352 -0.825646 28 6 0 6.352927 -0.207630 0.708318 29 6 0 5.223329 0.298864 -1.383825 30 6 0 6.401624 0.254081 -0.619373 31 6 0 7.646333 0.674882 -1.188386 32 1 0 -1.535934 -2.019236 1.028684 33 1 0 -0.374875 1.024064 1.159132 34 1 0 -1.861948 0.427096 1.930861 35 1 0 -0.164440 -2.150656 -1.707816 36 1 0 -1.808488 -2.722087 -1.356855 37 1 0 -0.415494 -3.514303 -0.601474 38 1 0 -1.064847 1.220886 -1.356758 39 1 0 -2.850608 0.054452 -2.539066 40 1 0 -6.007282 -1.464429 0.968032 41 1 0 -5.253652 -0.329068 -3.114559 42 1 0 -3.518395 2.342459 2.285614 43 1 0 3.111948 -1.432225 3.195835 44 1 0 -2.622722 4.568886 -1.128221 45 1 0 5.131000 -0.974859 2.278468 46 1 0 3.108284 -0.076268 -1.410470 47 1 0 7.260952 -0.246584 1.299888 48 1 0 5.257948 0.654230 -2.407915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462724 0.000000 3 F 8.793641 4.697057 0.000000 4 O 4.669083 4.289381 6.325450 0.000000 5 N 5.155389 3.659144 6.245794 2.952253 0.000000 6 N 2.575368 5.342378 8.758903 3.148354 4.813452 7 N 6.016868 4.797553 6.616786 2.801393 1.362691 8 N 7.243201 5.047127 6.479697 4.816913 2.198542 9 N 9.385282 12.876964 15.858084 9.577428 11.075780 10 C 3.912120 2.904946 5.695038 1.415107 2.498867 11 C 2.853272 3.101839 6.395530 2.405952 3.868453 12 C 3.743017 2.978335 6.412883 2.421007 1.458134 13 C 5.064056 2.381610 4.152552 2.433207 2.950224 14 C 3.921909 4.105384 6.413817 2.837736 5.065706 15 C 1.767133 4.156871 7.872133 3.048908 4.334797 16 C 5.266798 1.362144 3.601999 3.753272 3.516114 17 C 6.308630 3.629201 3.625268 2.763085 3.694479 18 C 2.553082 6.277151 10.025924 4.437119 5.684576 19 C 6.569221 2.343555 2.353807 4.888299 4.559751 20 C 7.449655 4.124028 2.363948 4.155633 4.698530 21 C 6.043443 3.878435 6.164014 4.230089 1.347490 22 C 1.724614 6.034914 10.201499 5.190891 5.931416 23 C 7.535170 3.602194 1.348597 5.014837 5.039116 24 C 3.998779 7.655348 11.187100 5.226015 6.621852 25 C 7.160482 5.443919 6.709731 4.050183 2.100778 26 C 4.725246 8.748541 12.494014 6.599141 7.756883 27 C 4.998899 8.083323 11.132769 4.936809 6.683837 28 C 6.102861 10.024480 13.601562 7.519348 8.766121 29 C 6.319061 9.447686 12.357412 6.105843 7.828969 30 C 6.795720 10.346398 13.546809 7.313787 8.805048 31 C 8.223490 11.738385 14.809510 8.538506 10.037687 32 H 2.779168 2.342514 6.095550 3.315992 4.137628 33 H 3.342641 3.897988 7.469267 2.611476 2.077554 34 H 3.489304 2.316130 6.363177 3.367771 2.063666 35 H 4.398052 4.965660 6.969453 2.552350 5.231513 36 H 4.790646 3.917159 5.480903 3.125894 5.219152 37 H 3.805131 4.609364 7.098702 3.866608 5.975298 38 H 5.274375 4.630942 6.430584 0.978322 2.458543 39 H 6.525231 4.506943 4.508062 2.342672 3.883254 40 H 6.963385 2.577976 2.616951 5.859932 5.261895 41 H 8.406243 5.207598 2.604209 4.775442 5.490506 42 H 5.950423 3.504982 6.176883 4.903231 2.136138 43 H 2.456919 6.848539 11.161675 6.238198 6.764672 44 H 8.093651 6.447739 7.219831 4.647819 3.142387 45 H 4.454530 8.723418 12.728939 7.098889 8.013258 46 H 4.931160 7.467037 10.214008 4.006176 6.025602 47 H 6.800341 10.880776 14.592929 8.558744 9.673810 48 H 7.141827 9.923422 12.477819 6.253380 8.123494 6 7 8 9 10 6 N 0.000000 7 N 5.097736 0.000000 8 N 6.969281 2.262726 0.000000 9 N 7.635704 10.667926 12.643487 0.000000 10 C 3.246507 3.008690 4.534180 10.413713 0.000000 11 C 2.505933 4.490708 5.985411 10.082494 1.572386 12 C 3.584998 2.447876 3.625881 10.439168 1.555440 13 C 4.696811 3.474377 4.466465 11.868389 1.542538 14 C 3.051935 5.431501 7.083390 10.150971 2.571443 15 C 1.299412 4.923661 6.531675 8.897625 2.578330 16 C 5.541937 4.367161 4.757140 12.965071 2.584970 17 C 5.535457 3.760425 4.789617 12.275675 2.560750 18 C 1.384790 6.018498 7.780897 6.883234 4.473346 19 C 6.877460 5.297161 5.320595 14.269687 3.879406 20 C 6.873011 4.794560 5.346135 13.636111 3.858588 21 C 6.063486 2.209554 1.327380 12.252664 3.631648 22 C 2.321005 6.534144 8.003626 7.793471 4.859494 23 C 7.428586 5.449709 5.572831 14.551400 4.346441 24 C 2.463604 6.712811 8.605156 5.409069 5.578042 25 C 6.407633 1.327101 1.358848 11.688659 4.164183 26 C 3.756941 7.897704 9.677116 4.843060 6.872657 27 C 2.842931 6.497529 8.571104 4.845261 5.632540 28 C 4.894480 8.744865 10.588701 3.518284 7.970608 29 C 4.230959 7.499052 9.584537 3.520077 6.925367 30 C 5.091689 8.572932 10.552699 2.596110 8.000911 31 C 6.489531 9.698117 11.680509 1.164276 9.319189 32 H 3.335191 5.007584 6.147377 10.969550 2.149898 33 H 2.955729 2.747278 4.171110 9.460614 2.167179 34 H 4.072874 3.319074 3.931846 11.129318 2.198831 35 H 2.831520 5.336866 7.227121 9.375059 2.850936 36 H 4.089246 5.567679 7.051842 11.119187 2.786690 37 H 3.282599 6.432570 8.040095 10.196999 3.518823 38 H 3.800170 1.947209 4.085071 9.730537 1.947711 39 H 5.317322 3.599356 5.010918 11.584095 2.724102 40 H 7.603996 6.131844 5.877425 15.103415 4.740493 41 H 7.619066 5.367508 5.929468 14.054279 4.728650 42 H 6.417603 3.239182 2.154314 12.866105 4.036957 43 H 3.364079 7.401069 8.754534 7.762005 5.881575 44 H 7.111889 2.106084 2.154028 11.839323 5.001071 45 H 4.119033 8.320359 9.943897 5.643168 7.168387 46 H 2.463495 5.751151 7.910681 5.662512 4.848594 47 H 5.860052 9.695913 11.462376 3.500203 8.950517 48 H 4.858775 7.623183 9.769441 3.503480 7.246001 11 12 13 14 15 11 C 0.000000 12 C 2.561929 0.000000 13 C 2.542522 2.545333 0.000000 14 C 1.539897 3.929785 3.093104 0.000000 15 C 1.512463 2.930718 3.899831 2.498817 0.000000 16 C 3.172825 3.119631 1.398419 3.839053 4.510565 17 C 3.592968 3.657591 1.400494 3.658317 4.951662 18 C 3.694274 4.478562 5.949777 4.304269 2.232212 19 C 4.456138 4.424597 2.458197 4.861418 5.850819 20 C 4.768486 4.825234 2.447557 4.713187 6.204730 21 C 4.944505 2.547230 3.671199 6.174054 5.471849 22 C 3.934495 4.637628 6.241789 4.770339 2.452584 23 C 5.093074 5.108799 2.803963 5.205434 6.557981 24 C 4.961047 5.589317 7.084244 5.363313 3.597424 25 C 5.687129 3.497909 4.295358 6.630017 6.185369 26 C 6.195763 6.736558 8.385173 6.638510 4.748794 27 C 5.242350 5.826493 7.094598 5.418512 4.136019 28 C 7.389439 7.859470 9.488960 7.719235 5.998363 29 C 6.607321 7.092173 8.365464 6.694267 5.524411 30 C 7.574015 8.022256 9.487907 7.750760 6.330425 31 C 8.951131 9.343177 10.788208 9.060916 7.743811 32 H 1.093240 2.831973 2.645093 2.154828 2.110794 33 H 2.803335 1.091843 3.480402 4.165913 2.591164 34 H 2.784927 1.089146 2.836436 4.261611 3.154993 35 H 2.175254 4.212550 3.564676 1.090587 2.761649 36 H 2.180765 4.266356 2.721537 1.092662 3.454079 37 H 2.171006 4.725208 4.033798 1.093283 2.723330 38 H 3.238713 2.425888 2.755821 3.805112 3.775076 39 H 3.786301 3.891119 2.134386 3.676540 4.985187 40 H 5.163198 5.107596 3.433492 5.633365 6.486033 41 H 5.653355 5.732277 3.432452 5.421888 7.064587 42 H 5.135599 2.885629 3.970458 6.450319 5.658292 43 H 4.968651 5.522701 7.246091 5.806964 3.512245 44 H 6.536456 4.481874 5.097700 7.349222 7.022563 45 H 6.382874 6.922171 8.655687 6.940026 4.879966 46 H 4.590441 5.221258 6.248094 4.665189 3.728415 47 H 8.328497 8.764564 10.473409 8.691371 6.894772 48 H 7.068199 7.514383 8.609702 7.025722 6.152857 16 17 18 19 20 16 C 0.000000 17 C 2.375872 0.000000 18 C 6.677051 6.869837 0.000000 19 C 1.387672 2.790994 8.038916 0.000000 20 C 2.762206 1.394881 8.205362 2.430299 0.000000 21 C 3.822694 4.348889 6.854186 4.589401 5.041837 22 C 6.700407 7.351147 1.374842 8.052221 8.615339 23 C 2.371359 2.391865 8.694343 1.389692 1.388678 24 C 7.950880 7.849631 1.474351 9.306319 9.220748 25 C 4.970291 4.409668 7.278805 5.654923 5.153881 26 C 9.169220 9.212946 2.517343 10.537840 10.580171 27 C 8.148844 7.628853 2.490773 9.457117 9.005181 28 C 10.365457 10.208450 3.789779 11.727611 11.589730 29 C 9.471247 8.798765 3.772889 10.763059 10.165705 30 C 10.509020 10.030647 4.287143 11.838079 11.409462 31 C 11.855978 11.249777 5.718962 13.171144 12.619661 32 H 2.750282 3.870227 4.322442 3.982269 4.838212 33 H 4.150623 4.512877 3.649057 5.485999 5.770632 34 H 2.900270 4.132496 4.821440 4.177064 5.126851 35 H 4.573263 3.871647 4.126818 5.595674 5.022526 36 H 3.376003 3.035362 5.371585 4.161722 3.877574 37 H 4.552569 4.660243 4.313799 5.517206 5.605813 38 H 4.047796 2.927060 4.968264 5.108882 4.251929 39 H 3.356581 1.083097 6.671403 3.874044 2.149944 40 H 2.155587 3.873925 8.683789 1.082990 3.416220 41 H 3.845932 2.168260 8.978088 3.405377 1.083815 42 H 3.746884 4.830355 7.130004 4.439039 5.400584 43 H 7.621889 8.392571 2.219120 8.961923 9.642961 44 H 5.860911 4.969575 7.982357 6.445484 5.624282 45 H 9.295205 9.605757 2.749169 10.664795 10.946064 46 H 7.386384 6.669384 2.679548 8.651078 8.035226 47 H 11.296997 11.238542 4.664050 12.667296 12.618160 48 H 9.806698 8.877014 4.639774 11.045290 10.212453 21 22 23 24 25 21 C 0.000000 22 C 6.938942 0.000000 23 C 5.124857 8.896971 0.000000 24 C 7.826988 2.544919 9.849858 0.000000 25 C 2.098347 7.726177 5.710408 7.946675 0.000000 26 C 8.886991 3.036196 11.156036 1.406990 9.079031 27 C 7.960179 3.786284 9.810115 1.406511 7.720299 28 C 9.911044 4.422199 12.262706 2.431840 9.886622 29 C 9.086334 4.970566 11.047057 2.432139 8.650349 30 C 10.008259 5.234232 12.221031 2.812960 9.697581 31 C 11.227161 6.642328 13.493953 4.244795 10.763538 32 H 4.989237 4.228185 4.856852 5.705234 6.083868 33 H 3.207227 3.877827 6.150713 4.663574 3.883915 34 H 2.655886 4.668492 5.117380 6.075083 4.152357 35 H 6.451075 4.888364 5.755897 4.935912 6.578257 36 H 6.206871 5.795123 4.347468 6.428252 6.649383 37 H 7.053600 4.630757 5.960280 5.384828 7.645488 38 H 3.704209 5.723780 5.157256 5.647212 3.172768 39 H 4.722562 7.342679 3.377097 7.482454 4.339075 40 H 5.101980 8.545830 2.165096 10.015486 6.402824 41 H 5.821798 9.490145 2.146675 9.898449 5.618431 42 H 1.080765 7.008585 5.207863 8.219814 3.157191 43 H 7.685335 1.079866 9.869706 2.952000 8.540487 44 H 3.143064 8.543598 6.312547 8.507837 1.081148 45 H 9.061405 2.738843 11.400137 2.167287 9.481034 46 H 7.343940 4.052122 8.906417 2.149990 6.996387 47 H 10.771395 5.080977 13.252650 3.414153 10.807358 48 H 9.392610 5.911603 11.198003 3.414619 8.726018 26 27 28 29 30 26 C 0.000000 27 C 2.419036 0.000000 28 C 1.387599 2.794233 0.000000 29 C 2.794151 1.388670 2.430965 0.000000 30 C 2.418786 2.418724 1.406525 1.405266 0.000000 31 C 3.727604 3.728623 2.459515 2.459784 1.431835 32 H 6.830273 6.159903 8.100536 7.541977 8.419554 33 H 5.758488 4.953396 6.854460 6.191320 7.048184 34 H 7.115724 6.517495 8.329565 7.823346 8.649870 35 H 6.270975 4.737700 7.217280 5.927324 7.076769 36 H 7.720709 6.408426 8.786132 7.653321 8.763982 37 H 6.539782 5.595145 7.645990 6.851907 7.789360 38 H 6.982209 5.282434 7.831256 6.355471 7.564829 39 H 8.875235 7.082396 9.763157 8.159827 9.451394 40 H 11.187861 10.275489 12.426655 11.608921 12.627513 41 H 11.282831 9.553896 12.220548 10.637521 11.933627 42 H 9.211668 8.515572 10.316676 9.698392 10.545475 43 H 2.926505 4.329339 4.265128 5.331781 5.312382 44 H 9.637718 8.130495 10.332001 8.936383 10.015752 45 H 1.084521 3.408591 2.132396 3.878567 3.394445 46 H 3.397651 1.083217 3.877399 2.148219 3.403094 47 H 2.148655 3.878652 1.084427 3.413464 2.161637 48 H 3.878693 2.149906 3.413604 1.084547 2.160323 31 32 33 34 35 31 C 0.000000 32 H 9.822816 0.000000 33 H 8.364960 3.259869 0.000000 34 H 10.009921 2.627688 1.778573 0.000000 35 H 8.322359 3.063772 4.282817 4.771405 0.000000 36 H 10.047956 2.501815 4.734879 4.552942 1.775556 37 H 9.104218 2.479521 4.868075 4.903017 1.773853 38 H 8.729899 4.051005 2.616200 3.474753 3.507317 39 H 10.601653 4.330979 4.554785 4.593099 3.573370 40 H 13.987423 4.506045 6.160611 4.657113 6.462962 41 H 13.081578 5.817607 6.625546 6.126312 5.585444 42 H 11.811039 4.953222 3.590103 2.557007 6.883646 43 H 6.649958 5.161777 4.726463 5.458651 5.941099 44 H 10.982731 7.016886 4.780226 5.204919 7.178532 45 H 4.589948 6.862995 5.963495 7.140562 6.731615 46 H 4.605153 5.594047 4.466093 6.010082 3.886158 47 H 2.681254 8.977809 7.742107 9.169475 8.234574 48 H 2.681802 8.069353 6.677522 8.340832 6.144902 36 37 38 39 40 36 H 0.000000 37 H 1.771621 0.000000 38 H 4.012485 4.838815 0.000000 39 H 3.192617 4.734982 2.438721 0.000000 40 H 4.961519 6.159012 6.086314 4.956947 0.000000 41 H 4.548100 6.314198 4.799824 2.500580 4.304016 42 H 6.468461 7.229449 4.532626 5.381306 4.735291 43 H 6.826523 5.585468 6.723892 8.405437 9.387465 44 H 7.339859 8.395669 3.699771 4.735243 7.228444 45 H 8.026510 6.745845 7.511636 9.379455 11.225785 46 H 5.583716 4.989145 4.370414 6.066235 9.522490 47 H 9.769398 8.556926 8.861725 10.819973 13.328140 48 H 7.901820 7.268276 6.434576 8.131766 11.949525 41 42 43 44 45 41 H 0.000000 42 H 6.269772 0.000000 43 H 10.536664 7.683632 0.000000 44 H 5.904006 4.172946 9.359339 0.000000 45 H 11.719333 9.263729 2.264358 10.122195 0.000000 46 H 8.537553 7.963929 4.801737 7.382517 4.301989 47 H 13.270623 11.129650 4.713236 11.259284 2.454526 48 H 10.581113 10.094728 6.353001 8.891969 4.963087 46 47 48 46 H 0.000000 47 H 4.961824 0.000000 48 H 2.479834 4.309442 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2692049 0.0622027 0.0589735 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.1083621832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= 0.000014 -0.000038 0.000010 Rot= 1.000000 -0.000033 0.000001 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1636 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1352 329. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44044653 A.U. after 7 cycles NFock= 7 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 0.000020280 -0.000019479 0.000062755 2 9 -0.000004904 0.000002513 0.000000748 3 9 0.000006888 0.000000071 -0.000003046 4 8 -0.000021270 -0.000045862 -0.000001626 5 7 0.000031124 -0.000024660 -0.000038937 6 7 -0.000003751 0.000004394 -0.000039147 7 7 -0.000025931 -0.000029591 0.000033028 8 7 -0.000067082 0.000060784 0.000026751 9 7 0.000028994 0.000036052 -0.000041336 10 6 0.000037850 0.000030003 -0.000052733 11 6 -0.000005374 -0.000023417 0.000035540 12 6 0.000000453 -0.000003951 0.000035979 13 6 0.000000105 -0.000014308 0.000077785 14 6 0.000000767 0.000018706 0.000018407 15 6 0.000002978 0.000032012 -0.000067888 16 6 0.000011741 0.000013977 -0.000040303 17 6 -0.000010905 -0.000004539 -0.000013004 18 6 0.000016445 0.000009147 0.000005625 19 6 0.000007890 -0.000004291 0.000005969 20 6 0.000033063 0.000014376 -0.000013673 21 6 0.000001753 0.000030377 -0.000033954 22 6 -0.000024809 -0.000010812 -0.000017609 23 6 -0.000030268 -0.000005276 0.000016245 24 6 -0.000032040 0.000004845 -0.000007192 25 6 0.000020908 -0.000019954 0.000038175 26 6 -0.000013606 -0.000010967 0.000025884 27 6 0.000004949 -0.000020197 0.000016719 28 6 0.000058850 0.000010698 -0.000000356 29 6 -0.000009319 0.000014195 -0.000032100 30 6 -0.000012838 0.000017747 -0.000016438 31 6 -0.000028571 -0.000056737 0.000073827 32 1 -0.000005128 0.000008996 -0.000020414 33 1 -0.000002261 -0.000011325 0.000007260 34 1 0.000011694 -0.000002005 0.000001833 35 1 0.000005714 -0.000001562 -0.000018717 36 1 0.000003155 0.000003895 0.000002423 37 1 0.000002689 0.000004222 -0.000000999 38 1 0.000008127 0.000000918 0.000002815 39 1 -0.000008884 -0.000001836 -0.000008141 40 1 0.000000305 -0.000000568 -0.000000816 41 1 0.000000037 0.000002508 -0.000000638 42 1 0.000009475 -0.000007510 -0.000012424 43 1 -0.000014980 -0.000012082 -0.000000165 44 1 -0.000001214 -0.000003976 0.000012028 45 1 0.000008515 0.000012547 -0.000021125 46 1 -0.000000897 0.000003180 -0.000001412 47 1 -0.000008926 -0.000000407 -0.000005840 48 1 -0.000001794 -0.000000852 0.000010239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077785 RMS 0.000023622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070657 RMS 0.000015314 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.74D-07 DEPred=-4.87D-07 R= 7.68D-01 Trust test= 7.68D-01 RLast= 7.02D-03 DXMaxT set to 3.49D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00179 0.00244 0.00371 0.00625 0.00713 Eigenvalues --- 0.00947 0.01049 0.01173 0.01447 0.01479 Eigenvalues --- 0.01582 0.01668 0.01729 0.01744 0.01905 Eigenvalues --- 0.02011 0.02018 0.02083 0.02090 0.02108 Eigenvalues --- 0.02116 0.02129 0.02130 0.02138 0.02163 Eigenvalues --- 0.02168 0.02188 0.02197 0.02227 0.02230 Eigenvalues --- 0.02239 0.02327 0.02410 0.02440 0.02514 Eigenvalues --- 0.02887 0.03077 0.03751 0.04795 0.04922 Eigenvalues --- 0.05047 0.05482 0.05518 0.05620 0.05788 Eigenvalues --- 0.06570 0.06734 0.07940 0.09373 0.12858 Eigenvalues --- 0.14712 0.15972 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16009 Eigenvalues --- 0.16016 0.16079 0.16100 0.16175 0.17054 Eigenvalues --- 0.17579 0.18976 0.19286 0.21888 0.22219 Eigenvalues --- 0.22530 0.23021 0.23236 0.23631 0.24101 Eigenvalues --- 0.24159 0.24604 0.24854 0.24929 0.24999 Eigenvalues --- 0.25003 0.25060 0.25160 0.25423 0.25621 Eigenvalues --- 0.26267 0.26944 0.27471 0.28462 0.29190 Eigenvalues --- 0.30653 0.31492 0.32219 0.33182 0.34420 Eigenvalues --- 0.34521 0.34577 0.34638 0.34847 0.35103 Eigenvalues --- 0.35265 0.35424 0.35436 0.35526 0.35573 Eigenvalues --- 0.35594 0.35633 0.35674 0.35884 0.36014 Eigenvalues --- 0.36371 0.38780 0.40726 0.41127 0.41658 Eigenvalues --- 0.42254 0.42439 0.43161 0.44876 0.45367 Eigenvalues --- 0.45872 0.46135 0.46692 0.46837 0.46970 Eigenvalues --- 0.47309 0.47529 0.48026 0.48625 0.51175 Eigenvalues --- 0.51835 0.52476 0.53651 0.54347 0.59108 Eigenvalues --- 0.60588 0.64656 1.25872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.70335183D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00490 0.17238 0.17996 -0.24350 -0.09982 RFO-DIIS coefs: -0.02238 0.01656 -0.01510 0.00700 Iteration 1 RMS(Cart)= 0.00137806 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000119 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 3.33940 0.00005 -0.00009 0.00014 0.00005 3.33945 R2 3.25905 -0.00003 0.00014 -0.00014 -0.00000 3.25905 R3 2.57408 -0.00000 0.00004 -0.00003 0.00002 2.57410 R4 2.54848 -0.00001 -0.00009 0.00004 -0.00005 2.54843 R5 2.67416 -0.00002 -0.00001 -0.00004 -0.00005 2.67412 R6 1.84876 -0.00000 0.00003 -0.00002 0.00002 1.84878 R7 2.57511 -0.00006 0.00012 -0.00020 -0.00008 2.57504 R8 2.75547 0.00002 0.00004 -0.00000 0.00003 2.75551 R9 2.54639 0.00004 -0.00003 0.00008 0.00005 2.54644 R10 2.45553 0.00001 -0.00006 0.00005 -0.00001 2.45553 R11 2.61687 0.00001 -0.00005 0.00004 -0.00001 2.61687 R12 2.50786 0.00002 -0.00001 0.00002 0.00002 2.50787 R13 2.50839 0.00001 -0.00002 -0.00002 -0.00004 2.50835 R14 2.56785 0.00001 -0.00007 0.00005 -0.00002 2.56784 R15 2.20016 0.00005 -0.00004 0.00006 0.00001 2.20017 R16 2.97138 -0.00002 0.00019 -0.00020 -0.00001 2.97137 R17 2.93935 0.00003 -0.00002 0.00006 0.00004 2.93939 R18 2.91497 -0.00001 -0.00003 0.00007 0.00004 2.91501 R19 2.90998 -0.00002 0.00005 -0.00006 -0.00001 2.90998 R20 2.85814 -0.00003 0.00007 -0.00009 -0.00002 2.85812 R21 2.06592 -0.00001 0.00004 -0.00006 -0.00002 2.06591 R22 2.06328 -0.00000 0.00001 -0.00000 0.00001 2.06329 R23 2.05819 -0.00000 0.00005 -0.00006 -0.00001 2.05818 R24 2.64263 -0.00003 0.00003 -0.00003 -0.00000 2.64263 R25 2.64655 0.00002 -0.00007 0.00008 0.00001 2.64656 R26 2.06091 0.00001 -0.00005 0.00006 0.00001 2.06092 R27 2.06483 -0.00001 0.00002 -0.00003 -0.00001 2.06482 R28 2.06600 -0.00000 0.00001 -0.00002 -0.00001 2.06600 R29 2.62232 0.00000 -0.00003 -0.00000 -0.00003 2.62229 R30 2.63594 -0.00002 0.00003 -0.00004 -0.00001 2.63593 R31 2.04676 -0.00000 0.00001 -0.00001 0.00000 2.04676 R32 2.59807 0.00001 -0.00001 0.00002 0.00001 2.59808 R33 2.78612 -0.00001 0.00004 -0.00002 0.00002 2.78614 R34 2.62614 0.00000 0.00004 0.00000 0.00004 2.62618 R35 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62422 0.00002 -0.00003 0.00004 0.00001 2.62423 R37 2.04811 0.00000 0.00000 0.00001 0.00001 2.04812 R38 2.04235 -0.00002 0.00005 -0.00006 -0.00002 2.04233 R39 2.04065 -0.00001 0.00001 -0.00002 -0.00001 2.04064 R40 2.65883 0.00002 -0.00006 0.00008 0.00002 2.65885 R41 2.65792 -0.00001 0.00001 0.00002 0.00003 2.65795 R42 2.04307 -0.00001 0.00004 -0.00005 -0.00001 2.04306 R43 2.62218 0.00003 -0.00004 0.00004 -0.00000 2.62218 R44 2.04945 -0.00002 0.00006 -0.00008 -0.00002 2.04943 R45 2.62421 0.00000 -0.00000 -0.00002 -0.00002 2.62419 R46 2.04698 0.00000 0.00000 -0.00001 -0.00001 2.04697 R47 2.65795 -0.00001 -0.00001 0.00002 0.00002 2.65796 R48 2.04927 -0.00001 0.00003 -0.00003 -0.00000 2.04927 R49 2.65557 0.00001 -0.00004 0.00005 0.00001 2.65558 R50 2.04950 -0.00001 0.00003 -0.00003 0.00000 2.04950 R51 2.70578 -0.00002 0.00005 -0.00009 -0.00003 2.70574 A1 1.55736 -0.00002 0.00007 -0.00011 -0.00004 1.55732 A2 1.87673 0.00001 0.00012 -0.00020 -0.00008 1.87665 A3 2.10081 0.00003 0.00020 -0.00006 0.00014 2.10095 A4 1.90640 -0.00003 -0.00008 0.00004 -0.00005 1.90635 A5 2.27578 -0.00000 -0.00010 0.00003 -0.00007 2.27571 A6 1.96333 -0.00003 0.00014 -0.00016 -0.00002 1.96331 A7 1.79245 0.00001 0.00027 -0.00029 -0.00002 1.79244 A8 1.79290 -0.00007 0.00040 -0.00051 -0.00011 1.79279 A9 1.87046 -0.00002 0.00011 -0.00017 -0.00006 1.87040 A10 1.90388 0.00004 0.00003 0.00015 0.00018 1.90406 A11 1.93095 -0.00001 0.00000 0.00003 0.00003 1.93098 A12 1.91958 -0.00002 0.00018 -0.00025 -0.00008 1.91950 A13 1.90968 0.00002 -0.00010 0.00004 -0.00007 1.90961 A14 1.92845 -0.00001 -0.00020 0.00019 -0.00001 1.92845 A15 1.94467 0.00001 -0.00007 0.00005 -0.00002 1.94465 A16 1.97894 -0.00001 0.00016 -0.00021 -0.00004 1.97890 A17 1.85212 -0.00000 0.00005 -0.00008 -0.00004 1.85209 A18 1.91806 -0.00001 0.00003 -0.00004 -0.00002 1.91804 A19 1.89634 -0.00000 -0.00001 0.00007 0.00006 1.89640 A20 1.86936 0.00001 -0.00017 0.00023 0.00006 1.86941 A21 1.95466 0.00003 0.00009 -0.00002 0.00007 1.95473 A22 1.88959 0.00000 0.00008 0.00003 0.00012 1.88970 A23 1.87333 -0.00002 -0.00014 0.00004 -0.00010 1.87323 A24 1.89598 -0.00001 0.00002 0.00001 0.00004 1.89602 A25 1.94206 -0.00001 -0.00016 0.00007 -0.00009 1.94197 A26 1.90715 -0.00000 0.00010 -0.00013 -0.00003 1.90712 A27 2.14603 0.00003 -0.00013 0.00016 0.00003 2.14606 A28 2.10951 -0.00002 0.00007 -0.00009 -0.00002 2.10949 A29 2.02763 -0.00001 0.00006 -0.00007 -0.00001 2.02762 A30 1.92694 0.00002 -0.00022 0.00023 0.00002 1.92695 A31 1.93241 -0.00001 0.00003 -0.00007 -0.00003 1.93238 A32 1.91832 -0.00001 0.00007 -0.00009 -0.00003 1.91829 A33 1.89948 -0.00000 0.00004 -0.00003 0.00001 1.89949 A34 1.89600 -0.00000 0.00006 -0.00004 0.00002 1.89603 A35 1.88987 0.00000 0.00002 -0.00001 0.00000 1.88988 A36 1.97859 0.00002 -0.00010 0.00013 0.00003 1.97862 A37 2.10700 -0.00003 0.00014 -0.00015 -0.00001 2.10699 A38 2.19702 0.00001 -0.00005 0.00003 -0.00003 2.19699 A39 2.08117 -0.00000 -0.00003 0.00004 0.00001 2.08118 A40 2.04052 -0.00001 0.00007 -0.00009 -0.00002 2.04051 A41 2.16149 0.00001 -0.00004 0.00005 0.00001 2.16150 A42 2.13324 0.00001 -0.00004 0.00005 0.00001 2.13325 A43 2.05832 0.00001 -0.00011 0.00010 -0.00001 2.05831 A44 2.09160 -0.00002 0.00015 -0.00014 0.00000 2.09160 A45 1.99846 0.00000 -0.00003 0.00002 -0.00000 1.99846 A46 2.07648 -0.00001 -0.00003 0.00002 -0.00001 2.07648 A47 2.20824 0.00001 0.00005 -0.00005 0.00001 2.20825 A48 2.04655 0.00000 0.00002 -0.00000 0.00001 2.04656 A49 2.11186 -0.00000 0.00003 -0.00001 0.00003 2.11188 A50 2.12478 -0.00000 -0.00005 0.00001 -0.00004 2.12474 A51 2.06773 -0.00000 0.00003 -0.00002 0.00001 2.06774 A52 2.12104 -0.00000 0.00003 -0.00002 0.00002 2.12105 A53 2.09442 0.00000 -0.00006 0.00003 -0.00002 2.09440 A54 1.92953 0.00005 -0.00018 0.00027 0.00009 1.92962 A55 2.14388 -0.00004 0.00009 -0.00017 -0.00008 2.14380 A56 2.20976 -0.00002 0.00009 -0.00010 -0.00001 2.20975 A57 1.92702 0.00002 -0.00009 0.00012 0.00003 1.92705 A58 2.10487 -0.00003 0.00011 -0.00016 -0.00005 2.10482 A59 2.25128 0.00000 -0.00003 0.00005 0.00002 2.25131 A60 2.06880 0.00001 -0.00002 0.00003 0.00001 2.06881 A61 2.08466 -0.00000 0.00004 -0.00002 0.00002 2.08468 A62 2.12972 -0.00001 -0.00002 -0.00001 -0.00003 2.12969 A63 2.12509 0.00002 0.00001 0.00000 0.00002 2.12510 A64 2.08836 -0.00001 -0.00002 0.00000 -0.00002 2.08834 A65 2.06974 -0.00001 0.00001 -0.00000 0.00001 2.06974 A66 2.00347 0.00004 -0.00041 0.00049 0.00008 2.00355 A67 2.12309 -0.00002 0.00020 -0.00025 -0.00005 2.12304 A68 2.15661 -0.00002 0.00021 -0.00024 -0.00003 2.15659 A69 2.11117 0.00000 -0.00001 0.00001 0.00000 2.11117 A70 2.10024 0.00001 -0.00003 0.00006 0.00004 2.10027 A71 2.07176 -0.00001 0.00003 -0.00007 -0.00004 2.07172 A72 2.11086 0.00001 -0.00006 0.00005 -0.00000 2.11086 A73 2.07452 -0.00000 -0.00007 0.00005 -0.00002 2.07450 A74 2.09780 -0.00001 0.00013 -0.00010 0.00002 2.09782 A75 2.09294 -0.00001 0.00006 -0.00008 -0.00002 2.09292 A76 2.09845 0.00001 0.00003 -0.00002 0.00001 2.09847 A77 2.09179 0.00001 -0.00010 0.00010 0.00001 2.09179 A78 2.09309 -0.00001 0.00009 -0.00010 -0.00001 2.09309 A79 2.09876 0.00000 -0.00001 0.00001 0.00000 2.09876 A80 2.09133 0.00000 -0.00008 0.00009 0.00001 2.09134 A81 2.08855 0.00001 -0.00010 0.00013 0.00003 2.08858 A82 2.09636 -0.00002 0.00003 -0.00007 -0.00004 2.09631 A83 2.09827 0.00001 0.00007 -0.00005 0.00002 2.09829 A84 3.14030 0.00006 0.00008 0.00111 0.00120 3.14149 A85 3.14150 -0.00002 -0.00008 0.00014 0.00006 3.14156 D1 0.00643 0.00000 0.00003 0.00010 0.00013 0.00656 D2 3.11336 0.00000 -0.00016 0.00021 0.00005 3.11341 D3 -0.00374 -0.00000 0.00011 -0.00018 -0.00008 -0.00382 D4 3.13345 0.00000 0.00021 -0.00002 0.00018 3.13364 D5 -2.79474 0.00001 -0.00098 0.00029 -0.00069 -2.79543 D6 -0.71713 -0.00000 -0.00070 -0.00002 -0.00072 -0.71785 D7 1.40770 0.00001 -0.00092 0.00034 -0.00059 1.40711 D8 3.12072 0.00001 0.00081 0.00023 0.00104 3.12176 D9 -0.00174 0.00001 0.00004 0.00012 0.00016 -0.00158 D10 -0.99005 -0.00001 0.00086 -0.00040 0.00046 -0.98960 D11 1.09990 0.00000 0.00100 -0.00038 0.00062 1.10051 D12 -3.12648 -0.00001 0.00109 -0.00049 0.00059 -3.12589 D13 2.12782 -0.00000 0.00181 -0.00026 0.00155 2.12937 D14 -2.06541 0.00001 0.00195 -0.00024 0.00171 -2.06370 D15 -0.00861 -0.00000 0.00204 -0.00035 0.00168 -0.00692 D16 -0.00312 -0.00001 -0.00002 0.00004 0.00002 -0.00310 D17 -3.13849 -0.00000 -0.00019 0.00001 -0.00018 -3.13867 D18 -3.12304 -0.00001 -0.00089 -0.00008 -0.00098 -3.12402 D19 0.02478 -0.00001 -0.00107 -0.00011 -0.00118 0.02360 D20 -0.00721 -0.00000 -0.00017 0.00002 -0.00014 -0.00736 D21 -3.11203 -0.00000 0.00003 -0.00010 -0.00007 -3.11210 D22 0.00432 0.00000 0.00026 -0.00017 0.00008 0.00440 D23 -3.13382 0.00000 -0.00001 0.00001 -0.00000 -3.13382 D24 0.00614 -0.00001 -0.00005 -0.00025 -0.00030 0.00584 D25 -3.14009 -0.00000 0.00006 0.00000 0.00006 -3.14003 D26 0.00638 -0.00000 -0.00001 -0.00018 -0.00019 0.00619 D27 3.14146 -0.00000 0.00017 -0.00015 0.00002 3.14148 D28 -0.00797 0.00001 0.00004 0.00028 0.00031 -0.00765 D29 3.13836 -0.00000 -0.00007 0.00002 -0.00005 3.13831 D30 -0.92088 0.00002 0.00018 0.00002 0.00020 -0.92068 D31 1.25393 0.00001 0.00029 -0.00015 0.00014 1.25406 D32 -2.98210 0.00002 0.00020 -0.00004 0.00016 -2.98194 D33 -2.98834 -0.00001 -0.00001 0.00008 0.00007 -2.98827 D34 -0.81353 -0.00002 0.00010 -0.00010 0.00001 -0.81352 D35 1.23363 -0.00001 0.00001 0.00001 0.00003 1.23366 D36 1.17351 0.00000 0.00019 -0.00002 0.00017 1.17368 D37 -2.93487 -0.00000 0.00030 -0.00020 0.00010 -2.93476 D38 -0.88770 0.00000 0.00021 -0.00009 0.00013 -0.88758 D39 1.15043 0.00002 0.00028 0.00017 0.00044 1.15088 D40 -0.93577 0.00000 0.00010 0.00014 0.00023 -0.93554 D41 -3.03598 0.00001 0.00006 0.00025 0.00030 -3.03567 D42 -3.08600 0.00001 0.00052 -0.00010 0.00043 -3.08557 D43 1.11098 -0.00001 0.00035 -0.00013 0.00022 1.11120 D44 -0.98922 0.00001 0.00030 -0.00002 0.00029 -0.98893 D45 -0.97591 0.00001 0.00038 -0.00009 0.00029 -0.97562 D46 -3.06211 -0.00001 0.00021 -0.00012 0.00008 -3.06203 D47 1.12087 0.00001 0.00016 -0.00001 0.00015 1.12102 D48 -3.09970 -0.00001 0.00086 -0.00032 0.00054 -3.09916 D49 0.04698 -0.00001 0.00061 -0.00002 0.00059 0.04758 D50 1.12658 0.00001 0.00079 -0.00015 0.00064 1.12722 D51 -2.00992 0.00001 0.00054 0.00015 0.00069 -2.00923 D52 -0.98940 0.00003 0.00076 0.00002 0.00078 -0.98862 D53 2.15729 0.00003 0.00051 0.00032 0.00083 2.15812 D54 1.12818 -0.00000 0.00038 -0.00042 -0.00004 1.12814 D55 -0.97656 -0.00001 0.00045 -0.00050 -0.00005 -0.97660 D56 -3.06371 -0.00000 0.00037 -0.00038 -0.00002 -3.06372 D57 -1.08041 0.00001 0.00020 -0.00016 0.00004 -1.08037 D58 3.09804 0.00000 0.00027 -0.00023 0.00003 3.09807 D59 1.01089 0.00001 0.00018 -0.00012 0.00006 1.01095 D60 -3.12058 -0.00000 0.00039 -0.00045 -0.00006 -3.12064 D61 1.05787 -0.00001 0.00046 -0.00052 -0.00006 1.05781 D62 -1.02928 -0.00000 0.00038 -0.00041 -0.00003 -1.02931 D63 1.96310 -0.00000 -0.00016 0.00007 -0.00009 1.96301 D64 -1.21776 -0.00000 -0.00037 0.00020 -0.00017 -1.21794 D65 -2.13095 0.00000 -0.00010 -0.00005 -0.00015 -2.13111 D66 0.97137 -0.00000 -0.00032 0.00008 -0.00024 0.97113 D67 -0.07397 0.00000 -0.00020 0.00014 -0.00006 -0.07403 D68 3.02835 0.00000 -0.00041 0.00027 -0.00014 3.02821 D69 -0.00066 0.00000 0.00001 -0.00005 -0.00003 -0.00069 D70 -3.14141 0.00000 -0.00013 0.00014 0.00001 -3.14141 D71 3.13606 0.00000 0.00025 -0.00033 -0.00008 3.13598 D72 -0.00469 0.00000 0.00011 -0.00015 -0.00004 -0.00474 D73 3.14103 -0.00000 0.00006 -0.00005 0.00001 3.14104 D74 0.00710 0.00000 0.00011 -0.00010 0.00001 0.00711 D75 0.00420 0.00000 -0.00018 0.00024 0.00006 0.00426 D76 -3.12972 0.00000 -0.00012 0.00018 0.00006 -3.12967 D77 -3.13893 -0.00000 -0.00013 0.00016 0.00003 -3.13889 D78 0.00282 -0.00000 -0.00012 0.00015 0.00003 0.00285 D79 0.00185 -0.00000 0.00002 -0.00002 -0.00000 0.00184 D80 -3.13960 0.00000 0.00002 -0.00003 -0.00001 -3.13961 D81 -0.00099 -0.00000 0.00012 -0.00015 -0.00003 -0.00102 D82 -3.14143 0.00000 0.00003 -0.00003 -0.00001 -3.14144 D83 3.13280 -0.00000 0.00007 -0.00010 -0.00003 3.13277 D84 -0.00764 -0.00000 -0.00003 0.00002 -0.00001 -0.00765 D85 0.00064 -0.00000 -0.00022 0.00024 0.00002 0.00066 D86 -3.13608 -0.00000 -0.00033 0.00006 -0.00027 -3.13635 D87 3.13848 0.00000 0.00007 0.00004 0.00011 3.13858 D88 0.00175 -0.00000 -0.00004 -0.00013 -0.00018 0.00158 D89 -3.05763 -0.00001 -0.00104 -0.00072 -0.00176 -3.05939 D90 0.08474 -0.00001 -0.00094 -0.00087 -0.00182 0.08293 D91 0.08787 -0.00001 -0.00134 -0.00052 -0.00186 0.08602 D92 -3.05294 -0.00002 -0.00125 -0.00067 -0.00191 -3.05485 D93 -3.14138 -0.00000 0.00009 -0.00013 -0.00003 -3.14141 D94 0.00173 0.00000 -0.00008 0.00011 0.00004 0.00176 D95 0.00006 -0.00000 0.00009 -0.00012 -0.00003 0.00004 D96 -3.14002 -0.00000 -0.00008 0.00013 0.00004 -3.13998 D97 3.14099 0.00000 -0.00016 0.00021 0.00005 3.14104 D98 -0.00213 0.00000 0.00001 -0.00003 -0.00002 -0.00215 D99 -0.00174 0.00000 -0.00007 0.00010 0.00003 -0.00171 D100 3.13832 -0.00000 0.00011 -0.00015 -0.00004 3.13828 D101 -3.13701 -0.00000 -0.00003 -0.00012 -0.00014 -3.13716 D102 0.01091 -0.00000 -0.00009 -0.00019 -0.00028 0.01063 D103 0.00381 0.00000 -0.00012 0.00003 -0.00009 0.00372 D104 -3.13146 -0.00000 -0.00018 -0.00004 -0.00022 -3.13168 D105 3.13788 0.00000 0.00001 0.00011 0.00012 3.13800 D106 -0.00174 0.00000 0.00000 0.00011 0.00011 -0.00163 D107 -0.00295 -0.00000 0.00010 -0.00004 0.00006 -0.00289 D108 3.14061 -0.00000 0.00009 -0.00003 0.00006 3.14067 D109 -0.00210 -0.00000 0.00006 -0.00001 0.00005 -0.00205 D110 -3.14063 -0.00000 0.00000 -0.00001 -0.00001 -3.14064 D111 3.13326 0.00000 0.00012 0.00006 0.00018 3.13345 D112 -0.00526 0.00000 0.00006 0.00006 0.00012 -0.00514 D113 0.00041 0.00000 -0.00002 0.00002 -0.00000 0.00040 D114 -3.14005 -0.00000 -0.00002 -0.00000 -0.00002 -3.14007 D115 3.14000 0.00000 -0.00001 0.00001 0.00000 3.14000 D116 -0.00045 -0.00000 -0.00001 -0.00001 -0.00002 -0.00047 D117 -0.00052 0.00000 0.00002 -0.00001 0.00001 -0.00051 D118 -3.14110 0.00000 -0.00003 0.00002 -0.00000 -3.14110 D119 3.13802 0.00000 0.00008 -0.00001 0.00007 3.13809 D120 -0.00256 0.00000 0.00003 0.00003 0.00006 -0.00250 D121 0.00136 -0.00000 -0.00004 0.00001 -0.00004 0.00132 D122 -3.14124 -0.00000 0.00001 -0.00003 -0.00002 -3.14127 D123 -3.14137 0.00000 -0.00004 0.00003 -0.00001 -3.14138 D124 -0.00079 -0.00000 0.00001 -0.00001 -0.00000 -0.00079 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.007729 0.000006 NO RMS Displacement 0.001378 0.000004 NO Predicted change in Energy=-2.276596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760187 -1.782517 2.575806 2 9 0 -3.575532 -1.119816 1.751042 3 9 0 -7.051513 -1.126158 -1.408025 4 8 0 -0.881550 0.262519 -1.287149 5 7 0 -2.113951 2.064514 0.701027 6 7 0 1.549449 -1.024624 0.244407 7 7 0 -1.793869 2.766675 -0.422065 8 7 0 -3.440623 3.817660 0.719791 9 7 0 8.658804 1.016222 -1.650821 10 6 0 -1.571270 -0.221442 -0.150258 11 6 0 -0.894095 -1.579971 0.259876 12 6 0 -1.434596 0.810695 1.005366 13 6 0 -3.057641 -0.468645 -0.480527 14 6 0 -0.816312 -2.551926 -0.931982 15 6 0 0.477741 -1.405951 0.872495 16 6 0 -3.986629 -0.901511 0.470884 17 6 0 -3.547967 -0.271096 -1.777427 18 6 0 2.663152 -0.995011 1.066855 19 6 0 -5.327110 -1.129744 0.194109 20 6 0 -4.885951 -0.486567 -2.107645 21 6 0 -3.096512 2.707925 1.361634 22 6 0 2.422643 -1.374323 2.366270 23 6 0 -5.753641 -0.912435 -1.110555 24 6 0 3.957427 -0.571964 0.501501 25 6 0 -2.620453 3.803281 -0.363519 26 6 0 5.144137 -0.612915 1.256283 27 6 0 4.019903 -0.112506 -0.826396 28 6 0 6.352566 -0.205779 0.709138 29 6 0 5.223879 0.296491 -1.384551 30 6 0 6.401750 0.253692 -0.619322 31 6 0 7.646549 0.674245 -1.188282 32 1 0 -1.536010 -2.019278 1.028060 33 1 0 -0.374885 1.024065 1.159033 34 1 0 -1.861770 0.426584 1.930682 35 1 0 -0.164152 -2.150210 -1.708320 36 1 0 -1.808221 -2.721758 -1.357619 37 1 0 -0.415291 -3.514058 -0.602222 38 1 0 -1.065253 1.220884 -1.357301 39 1 0 -2.850241 0.053305 -2.539688 40 1 0 -6.007514 -1.463319 0.967835 41 1 0 -5.253271 -0.330246 -3.115269 42 1 0 -3.516927 2.342252 2.287684 43 1 0 3.111634 -1.432329 3.195743 44 1 0 -2.623877 4.569725 -1.126026 45 1 0 5.130172 -0.970873 2.279920 46 1 0 3.109078 -0.079961 -1.411787 47 1 0 7.260261 -0.243129 1.301316 48 1 0 5.258891 0.650140 -2.409223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462943 0.000000 3 F 8.793428 4.697040 0.000000 4 O 4.669036 4.289404 6.325463 0.000000 5 N 5.155106 3.657691 6.245639 2.952769 0.000000 6 N 2.575415 5.342700 8.758846 3.148358 4.813707 7 N 6.017107 4.795990 6.615821 2.802051 1.362651 8 N 7.242485 5.045825 6.481317 4.818266 2.198621 9 N 9.385387 12.876890 15.857579 9.576987 11.076207 10 C 3.912042 2.905009 5.695046 1.415081 2.498957 11 C 2.853279 3.102486 6.395439 2.405871 3.868454 12 C 3.742741 2.977668 6.412925 2.421154 1.458152 13 C 5.063915 2.381624 4.152540 2.433231 2.950172 14 C 3.921978 4.106440 6.413826 2.837516 5.065777 15 C 1.767158 4.157251 7.872021 3.048856 4.334789 16 C 5.266794 1.362153 3.601983 3.753287 3.515280 17 C 6.308345 3.629211 3.625248 2.763132 3.695161 18 C 2.553111 6.277329 10.025814 4.437074 5.684649 19 C 6.569153 2.343537 2.353808 4.888306 4.559018 20 C 7.449368 4.124035 2.363938 4.155667 4.699004 21 C 6.042550 3.877202 6.165487 4.231090 1.347518 22 C 1.724613 6.035013 10.201300 5.190801 5.931216 23 C 7.535002 3.602208 1.348569 5.014875 5.038988 24 C 3.998816 7.655519 11.187054 5.226025 6.622119 25 C 7.160272 5.442465 6.710041 4.051403 2.100741 26 C 4.725265 8.748392 12.493832 6.598813 7.756080 27 C 4.998967 8.083841 11.132926 4.937325 6.685552 28 C 6.102890 10.024378 13.601427 7.519103 8.765627 29 C 6.319119 9.448148 12.357578 6.106301 7.830664 30 C 6.795751 10.346560 13.546820 7.313859 8.805655 31 C 8.223504 11.738542 14.809549 8.538604 10.038411 32 H 2.779225 2.343370 6.095321 3.315888 4.137430 33 H 3.342535 3.897542 7.469311 2.611603 2.077656 34 H 3.488691 2.315297 6.363286 3.367816 2.063604 35 H 4.398106 4.966528 6.969547 2.552118 5.231689 36 H 4.790691 3.918338 5.480930 3.125635 5.219185 37 H 3.805239 4.610571 7.098649 3.866401 5.975313 38 H 5.274654 4.630569 6.430124 0.978331 2.459308 39 H 6.524854 4.506953 4.508046 2.342727 3.884498 40 H 6.963421 2.577973 2.616930 5.859947 5.260858 41 H 8.405897 5.207611 2.604195 4.775494 5.491295 42 H 5.948986 3.503902 6.179112 4.904073 2.136109 43 H 2.456880 6.848577 11.161450 6.238136 6.764485 44 H 8.093605 6.446243 7.219873 4.649052 3.142329 45 H 4.454559 8.723026 12.728649 7.098313 8.011479 46 H 4.931216 7.467850 10.214311 4.007236 6.028498 47 H 6.800368 10.880498 14.592708 8.558324 9.672714 48 H 7.141896 9.924091 12.478128 6.254144 8.126064 6 7 8 9 10 6 N 0.000000 7 N 5.098618 0.000000 8 N 6.969543 2.262787 0.000000 9 N 7.635436 10.669222 12.643734 0.000000 10 C 3.246498 3.008699 4.534955 10.413353 0.000000 11 C 2.505904 4.490876 5.985879 10.082106 1.572379 12 C 3.584967 2.447957 3.625953 10.439076 1.555460 13 C 4.696799 3.473879 4.467645 11.868004 1.542558 14 C 3.051781 5.431679 7.084278 10.150184 2.571421 15 C 1.299409 4.924114 6.531692 8.897407 2.578280 16 C 5.542076 4.365907 4.757169 12.964811 2.585009 17 C 5.535275 3.760574 4.792238 12.275116 2.560757 18 C 1.384785 6.019319 7.780638 6.883217 4.473265 19 C 6.877547 5.295805 5.320901 14.269364 3.879425 20 C 6.872848 4.794344 5.348807 13.635522 3.858597 21 C 6.063421 2.209506 1.327362 12.252519 3.632268 22 C 2.321004 6.534649 8.002842 7.793680 4.859360 23 C 7.428569 5.448822 5.574407 14.550951 4.346478 24 C 2.463606 6.713932 8.605092 5.409045 5.578006 25 C 6.408301 1.327110 1.358840 11.689589 4.164692 26 C 3.757017 7.897746 9.675532 4.843370 6.872285 27 C 2.842837 6.500239 8.573002 4.844905 5.632961 28 C 4.894529 8.745256 10.587480 3.518725 7.970319 29 C 4.230873 7.501798 9.586474 3.519606 6.925734 30 C 5.091654 8.574507 10.553076 2.596100 8.000926 31 C 6.489482 9.699836 11.681060 1.164282 9.319223 32 H 3.335193 5.007464 6.147555 10.969271 2.149858 33 H 2.955796 2.747740 4.170834 9.460597 2.167226 34 H 4.072584 3.319044 3.931722 11.129120 2.198781 35 H 2.831346 5.337245 7.228171 9.374122 2.850909 36 H 4.089095 5.567617 7.052968 11.118322 2.786655 37 H 3.282418 6.432770 8.040798 10.196186 3.518789 38 H 3.800584 1.948080 4.086556 9.730638 1.947642 39 H 5.316991 3.600365 5.014292 11.583411 2.724083 40 H 7.604177 6.130210 5.877006 15.103192 4.740533 41 H 7.618831 5.367656 5.932833 14.053592 4.728664 42 H 6.417087 3.239106 2.154285 12.865404 4.037533 43 H 3.364079 7.401629 8.753559 7.762453 5.881458 44 H 7.112769 2.106055 2.154000 11.840679 5.001539 45 H 4.119196 8.319395 9.940955 5.643626 7.167757 46 H 2.463292 5.755152 7.914143 5.661998 4.849446 47 H 5.860133 9.695680 11.460239 3.501000 8.950054 48 H 4.858657 7.626922 9.772689 3.502656 7.246632 11 12 13 14 15 11 C 0.000000 12 C 2.561871 0.000000 13 C 2.542474 2.545361 0.000000 14 C 1.539893 3.929735 3.093126 0.000000 15 C 1.512454 2.930564 3.899760 2.498793 0.000000 16 C 3.173106 3.119326 1.398419 3.839637 4.510692 17 C 3.592603 3.657943 1.400498 3.657718 4.951394 18 C 3.694238 4.478381 5.949699 4.304183 2.232189 19 C 4.456305 4.424377 2.458186 4.861891 5.850879 20 C 4.768187 4.825513 2.447561 4.712734 6.204489 21 C 4.944751 2.547228 3.672284 6.174627 5.471609 22 C 3.934454 4.637312 6.241636 4.770329 2.452551 23 C 5.093022 5.108860 2.803979 5.205482 6.557908 24 C 4.961021 5.589235 7.084225 5.363180 3.597414 25 C 5.687560 3.497952 4.295833 6.630741 6.185679 26 C 6.195826 6.735678 8.384896 6.638916 4.748837 27 C 5.242215 5.827454 7.094934 5.417646 4.135958 28 C 7.389475 7.858809 9.488752 7.719488 5.998390 29 C 6.607182 7.093054 8.365780 6.693445 5.524346 30 C 7.573946 8.022356 9.487946 7.750462 6.330389 31 C 8.951047 9.343335 10.788271 9.060567 7.743760 32 H 1.093230 2.831881 2.644930 2.154865 2.110821 33 H 2.803402 1.091846 3.480448 4.165922 2.591148 34 H 2.784645 1.089141 2.836454 4.261378 3.154560 35 H 2.175267 4.212491 3.564746 1.090591 2.761622 36 H 2.180733 4.266324 2.721554 1.092655 3.454038 37 H 2.170981 4.725126 4.033777 1.093278 2.723309 38 H 3.238726 2.426286 2.755513 3.804860 3.775325 39 H 3.785718 3.891671 2.134384 3.675434 4.984765 40 H 5.163514 5.107262 3.433494 5.634089 6.486209 41 H 5.652950 5.732683 3.432464 5.421182 7.064269 42 H 5.135668 2.885499 3.971785 6.450778 5.657663 43 H 4.968598 5.522419 7.245937 5.806923 3.512203 44 H 6.536944 4.481911 5.098039 7.350024 7.023021 45 H 6.383053 6.920597 8.655206 6.940944 4.880088 46 H 4.590194 5.223110 6.248739 4.663636 3.728288 47 H 8.328580 8.763485 10.473057 8.691903 6.894826 48 H 7.068007 7.515848 8.610242 7.024497 6.152770 16 17 18 19 20 16 C 0.000000 17 C 2.375869 0.000000 18 C 6.677088 6.869642 0.000000 19 C 1.387655 2.790982 8.038913 0.000000 20 C 2.762205 1.394874 8.205176 2.430303 0.000000 21 C 3.822797 4.351102 6.853638 4.589814 5.044083 22 C 6.700358 7.350885 1.374846 8.052128 8.615078 23 C 2.371371 2.391868 8.694270 1.389713 1.388682 24 C 7.950948 7.849521 1.474362 9.306355 9.220644 25 C 4.969682 4.411345 7.279152 5.654351 5.155313 26 C 9.169025 9.212649 2.517373 10.537663 10.579917 27 C 8.149234 7.629041 2.490781 9.457424 9.005318 28 C 10.365316 10.208224 3.789806 11.727481 11.589538 29 C 9.471605 8.798965 3.772890 10.763350 10.165860 30 C 10.509113 10.030627 4.287140 11.838148 11.409439 31 C 11.856081 11.249797 5.718943 13.171227 12.619677 32 H 2.750523 3.869737 4.322452 3.982359 4.837764 33 H 4.150432 4.513168 3.648950 5.485846 5.770867 34 H 2.899978 4.132806 4.821000 4.176892 5.127144 35 H 4.573785 3.871181 4.126709 5.596134 5.022206 36 H 3.376712 3.034583 5.371490 4.162325 3.876989 37 H 4.553176 4.659567 4.313725 5.517704 5.605247 38 H 4.047377 2.926838 4.968674 5.108401 4.251604 39 H 3.356576 1.083098 6.671103 3.874034 2.149939 40 H 2.155590 3.873917 8.683868 1.082993 3.416216 41 H 3.845936 2.168267 8.977852 3.405383 1.083820 42 H 3.747450 4.832771 7.128894 4.440110 5.403273 43 H 7.621808 8.392327 2.219131 8.961795 9.642705 44 H 5.860175 4.971098 7.982963 6.444702 5.625535 45 H 9.294809 9.605303 2.749236 10.664455 10.945684 46 H 7.387046 6.669818 2.679521 8.651602 8.035548 47 H 11.296708 11.238203 4.664087 12.667040 12.617873 48 H 9.807257 8.877420 4.639774 11.045758 10.212780 21 22 23 24 25 21 C 0.000000 22 C 6.937947 0.000000 23 C 5.126311 8.896812 0.000000 24 C 7.826593 2.544938 9.849847 0.000000 25 C 2.098236 7.726069 5.710771 7.947297 0.000000 26 C 8.885233 3.036173 11.155859 1.407001 9.078293 27 C 7.961512 3.786362 9.810341 1.406526 7.722821 28 C 9.909617 4.422203 12.262582 2.431850 9.886265 29 C 9.087654 4.970634 11.047286 2.432140 8.652955 30 C 10.008218 5.234261 12.221076 2.812946 9.698720 31 C 11.227256 6.642339 13.494024 4.244764 10.764869 32 H 4.989277 4.228204 4.856664 5.705247 6.083971 33 H 3.206819 3.877608 6.150779 4.663538 3.883913 34 H 2.655734 4.667889 5.117495 6.074760 4.152234 35 H 6.451730 4.888332 5.756022 4.935746 6.579206 36 H 6.207696 5.795096 4.347532 6.428113 6.650119 37 H 7.053988 4.630797 5.960270 5.384681 7.646120 38 H 3.705390 5.724115 5.156832 5.647722 3.174118 39 H 4.725249 7.342333 3.377101 7.482255 4.341755 40 H 5.101792 8.545823 2.165094 10.015590 6.401700 41 H 5.824496 9.489838 2.146670 9.898304 5.620489 42 H 1.080756 7.006968 5.209981 8.218825 3.157080 43 H 7.684187 1.079860 9.869528 2.952039 8.540303 44 H 3.142951 8.543723 6.312665 8.508782 1.081141 45 H 9.058429 2.738785 11.399830 2.167310 9.479056 46 H 7.346667 4.052194 8.906826 2.149985 7.000425 47 H 10.769173 5.080972 13.252423 3.414168 10.806184 48 H 9.395031 5.911691 11.198395 3.414624 8.729906 26 27 28 29 30 26 C 0.000000 27 C 2.419062 0.000000 28 C 1.387598 2.794259 0.000000 29 C 2.794169 1.388659 2.430997 0.000000 30 C 2.418779 2.418714 1.406534 1.405272 0.000000 31 C 3.727565 3.728605 2.459479 2.459786 1.431818 32 H 6.830396 6.159786 8.100626 7.541856 8.419519 33 H 5.757496 4.954583 6.853723 6.192362 7.048320 34 H 7.114640 6.518142 8.328707 7.823945 8.649750 35 H 6.271370 4.736702 7.217516 5.926387 7.076421 36 H 7.721074 6.407606 8.786358 7.652515 8.763676 37 H 6.540483 5.593903 7.646455 6.850735 7.788985 38 H 6.982131 5.283805 7.831320 6.356762 7.565461 39 H 8.874870 7.082495 9.762871 8.159957 9.451312 40 H 11.187748 10.275849 12.426582 11.609257 12.627630 41 H 11.282573 9.553958 12.220354 10.637616 11.933577 42 H 9.209280 8.516287 10.314610 9.699080 10.544806 43 H 2.926433 4.329490 4.265122 5.331931 5.312461 44 H 9.637281 8.133442 10.331979 8.939499 10.017327 45 H 1.084510 3.408620 2.132363 3.878574 3.394417 46 H 3.397661 1.083210 3.877418 2.148219 3.403089 47 H 2.148662 3.878677 1.084425 3.413491 2.161647 48 H 3.878712 2.149898 3.413634 1.084548 2.160334 31 32 33 34 35 31 C 0.000000 32 H 9.822761 0.000000 33 H 8.365146 3.259954 0.000000 34 H 10.009864 2.627372 1.778553 0.000000 35 H 8.321961 3.063807 4.282773 4.771174 0.000000 36 H 10.047595 2.501808 4.734889 4.552784 1.775562 37 H 9.103769 2.479556 4.868081 4.902709 1.773867 38 H 8.730570 4.050952 2.616731 3.475080 3.507060 39 H 10.601625 4.330315 4.555250 4.593541 3.572355 40 H 13.987547 4.506336 6.160369 4.656823 6.463629 41 H 13.081576 5.817047 6.625894 6.126719 5.584882 42 H 11.810495 4.953143 3.589415 2.556713 6.884138 43 H 6.650021 5.161778 4.726295 5.458084 5.941040 44 H 10.984547 7.017016 4.780290 5.204795 7.179613 45 H 4.589879 6.863257 5.961696 7.138775 6.732516 46 H 4.605152 5.593805 4.468332 6.011490 3.884314 47 H 2.681211 8.977959 7.740896 9.168209 8.235094 48 H 2.681825 8.069163 6.679200 8.341976 6.143503 36 37 38 39 40 36 H 0.000000 37 H 1.771614 0.000000 38 H 4.012035 4.838622 0.000000 39 H 3.191248 4.733796 2.438742 0.000000 40 H 4.962406 6.159835 6.085816 4.956939 0.000000 41 H 4.547201 6.313328 4.799579 2.500592 4.304007 42 H 6.469320 7.229666 4.533662 5.383983 4.735757 43 H 6.826471 5.585457 6.724293 8.405131 9.387406 44 H 7.340617 8.396414 3.701018 4.737904 7.227094 45 H 8.027365 6.747348 7.511089 9.378942 11.225513 46 H 5.582280 4.986942 4.372665 6.066581 9.523053 47 H 9.769897 8.557834 8.861475 10.819585 13.327938 48 H 7.900610 7.266508 6.436387 8.132113 11.950026 41 42 43 44 45 41 H 0.000000 42 H 6.272881 0.000000 43 H 10.536370 7.681787 0.000000 44 H 5.905973 4.172840 9.359403 0.000000 45 H 11.718975 9.260086 2.264105 10.120473 0.000000 46 H 8.537762 7.965999 4.801899 7.387016 4.302005 47 H 13.270354 11.126765 4.713189 11.258407 2.454496 48 H 10.581362 10.096493 6.353190 8.896503 4.963095 46 47 48 46 H 0.000000 47 H 4.961841 0.000000 48 H 2.479844 4.309467 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691735 0.0621980 0.0589772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0792083859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= -0.000084 0.000058 0.000010 Rot= 1.000000 -0.000038 -0.000006 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2146 1095. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2590 209. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44044670 A.U. after 7 cycles NFock= 7 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 0.000022630 -0.000005356 0.000046651 2 9 -0.000004636 -0.000004367 -0.000005029 3 9 -0.000011566 -0.000000411 -0.000006387 4 8 -0.000029999 0.000015117 -0.000001158 5 7 0.000010553 -0.000007529 -0.000016032 6 7 -0.000010193 0.000009002 -0.000026218 7 7 0.000008291 -0.000000691 0.000038459 8 7 -0.000027251 0.000050984 0.000030597 9 7 0.000038924 0.000024013 0.000004624 10 6 0.000012055 0.000009803 -0.000022856 11 6 0.000001355 -0.000013502 0.000023330 12 6 -0.000015570 -0.000007936 0.000011181 13 6 0.000004166 -0.000006991 0.000070665 14 6 -0.000002544 0.000016112 0.000024492 15 6 -0.000000758 0.000012302 -0.000064162 16 6 0.000025234 0.000012465 -0.000033616 17 6 -0.000003947 -0.000001480 -0.000008113 18 6 0.000029744 0.000013445 0.000011548 19 6 -0.000015491 -0.000003212 -0.000011980 20 6 0.000021309 0.000010837 -0.000016483 21 6 -0.000003065 -0.000017887 -0.000004397 22 6 -0.000021965 -0.000017194 -0.000017925 23 6 0.000000950 -0.000007735 0.000031775 24 6 -0.000031199 -0.000000137 -0.000008792 25 6 0.000004806 -0.000031000 -0.000031793 26 6 -0.000017488 -0.000008309 0.000018521 27 6 0.000005567 -0.000023688 0.000037057 28 6 0.000039833 0.000012701 -0.000013838 29 6 0.000002594 0.000018493 -0.000037847 30 6 0.000010584 0.000003369 0.000039520 31 6 -0.000053593 -0.000031019 -0.000024008 32 1 -0.000008146 0.000000991 -0.000012872 33 1 -0.000003855 -0.000003112 -0.000001901 34 1 0.000017296 -0.000001806 0.000003259 35 1 0.000003760 -0.000003363 -0.000014105 36 1 0.000000433 0.000001560 -0.000001614 37 1 0.000004604 0.000000737 -0.000002641 38 1 0.000011439 -0.000016054 0.000006532 39 1 -0.000010367 0.000001525 -0.000008239 40 1 0.000003530 0.000000148 0.000000148 41 1 0.000002974 0.000002489 0.000001382 42 1 0.000007426 -0.000005751 -0.000002652 43 1 -0.000012014 -0.000011025 0.000000467 44 1 -0.000000898 0.000001633 0.000007922 45 1 0.000005861 0.000008978 -0.000014272 46 1 -0.000002454 0.000004074 -0.000005051 47 1 -0.000008792 -0.000000442 -0.000005318 48 1 -0.000000129 -0.000000782 0.000011167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070665 RMS 0.000018716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039414 RMS 0.000010263 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.71D-07 DEPred=-2.28D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.80D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00145 0.00243 0.00371 0.00625 0.00700 Eigenvalues --- 0.00948 0.01009 0.01175 0.01458 0.01501 Eigenvalues --- 0.01585 0.01699 0.01735 0.01900 0.02003 Eigenvalues --- 0.02013 0.02061 0.02089 0.02093 0.02108 Eigenvalues --- 0.02116 0.02130 0.02131 0.02139 0.02163 Eigenvalues --- 0.02168 0.02188 0.02197 0.02227 0.02231 Eigenvalues --- 0.02240 0.02332 0.02439 0.02445 0.02675 Eigenvalues --- 0.02881 0.03752 0.04114 0.04812 0.04949 Eigenvalues --- 0.05311 0.05517 0.05618 0.05771 0.05842 Eigenvalues --- 0.06730 0.06896 0.08029 0.09371 0.12864 Eigenvalues --- 0.14765 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16016 0.16054 0.16095 0.16226 0.17054 Eigenvalues --- 0.17601 0.18944 0.19221 0.21896 0.22225 Eigenvalues --- 0.22535 0.23045 0.23221 0.23654 0.24044 Eigenvalues --- 0.24213 0.24630 0.24862 0.24938 0.24999 Eigenvalues --- 0.25001 0.25140 0.25328 0.25449 0.25891 Eigenvalues --- 0.26334 0.26899 0.27433 0.28477 0.29910 Eigenvalues --- 0.30607 0.31885 0.32250 0.33092 0.34420 Eigenvalues --- 0.34521 0.34562 0.34653 0.34813 0.35094 Eigenvalues --- 0.35287 0.35416 0.35435 0.35503 0.35531 Eigenvalues --- 0.35595 0.35632 0.35714 0.35883 0.36027 Eigenvalues --- 0.36092 0.39613 0.40678 0.41126 0.41776 Eigenvalues --- 0.42177 0.42423 0.43364 0.44800 0.45440 Eigenvalues --- 0.45845 0.46135 0.46689 0.46925 0.47029 Eigenvalues --- 0.47371 0.47596 0.48340 0.48882 0.51201 Eigenvalues --- 0.51316 0.52728 0.53677 0.54704 0.58937 Eigenvalues --- 0.61229 0.64613 1.25570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.71611412D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08183 0.24780 -0.17671 -0.15874 -0.02489 RFO-DIIS coefs: 0.00574 0.00911 0.00534 -0.00061 0.01114 Iteration 1 RMS(Cart)= 0.00102321 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33945 0.00004 0.00004 0.00006 0.00010 3.33954 R2 3.25905 -0.00003 0.00006 -0.00012 -0.00006 3.25899 R3 2.57410 -0.00001 0.00004 -0.00004 0.00000 2.57410 R4 2.54843 0.00001 -0.00009 0.00008 -0.00001 2.54841 R5 2.67412 -0.00001 -0.00007 0.00003 -0.00004 2.67408 R6 1.84878 -0.00002 0.00001 -0.00003 -0.00001 1.84876 R7 2.57504 -0.00003 -0.00001 -0.00005 -0.00006 2.57497 R8 2.75551 -0.00000 -0.00003 0.00004 0.00001 2.75552 R9 2.54644 0.00001 0.00005 -0.00003 0.00003 2.54647 R10 2.45553 0.00001 -0.00004 0.00005 0.00001 2.45553 R11 2.61687 0.00002 -0.00001 0.00004 0.00003 2.61690 R12 2.50787 -0.00000 0.00000 -0.00000 0.00000 2.50788 R13 2.50835 0.00003 -0.00007 0.00009 0.00002 2.50837 R14 2.56784 0.00003 -0.00002 0.00005 0.00003 2.56787 R15 2.20017 0.00004 -0.00001 0.00003 0.00003 2.20020 R16 2.97137 -0.00001 0.00009 -0.00010 -0.00001 2.97136 R17 2.93939 -0.00000 0.00001 0.00000 0.00001 2.93940 R18 2.91501 -0.00002 0.00010 -0.00011 -0.00001 2.91501 R19 2.90998 -0.00002 0.00004 -0.00008 -0.00004 2.90994 R20 2.85812 -0.00002 0.00001 -0.00005 -0.00003 2.85809 R21 2.06591 -0.00000 -0.00002 -0.00000 -0.00002 2.06589 R22 2.06329 -0.00000 0.00001 -0.00001 -0.00000 2.06329 R23 2.05818 -0.00000 -0.00001 -0.00001 -0.00002 2.05816 R24 2.64263 -0.00003 0.00003 -0.00007 -0.00004 2.64259 R25 2.64656 0.00002 0.00001 0.00002 0.00003 2.64659 R26 2.06092 0.00001 -0.00001 0.00003 0.00002 2.06094 R27 2.06482 -0.00000 -0.00001 0.00000 -0.00001 2.06481 R28 2.06600 0.00000 -0.00001 0.00001 -0.00000 2.06599 R29 2.62229 0.00001 -0.00004 0.00004 -0.00000 2.62228 R30 2.63593 -0.00001 -0.00001 -0.00001 -0.00002 2.63591 R31 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R32 2.59808 0.00000 -0.00001 0.00002 0.00000 2.59809 R33 2.78614 -0.00001 0.00004 -0.00005 -0.00001 2.78613 R34 2.62618 -0.00001 0.00005 -0.00004 0.00001 2.62618 R35 2.04656 -0.00000 0.00001 -0.00001 -0.00000 2.04656 R36 2.62423 0.00002 0.00000 0.00002 0.00003 2.62426 R37 2.04812 -0.00000 0.00001 -0.00001 0.00000 2.04813 R38 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R39 2.04064 -0.00001 0.00001 -0.00002 -0.00001 2.04063 R40 2.65885 0.00001 -0.00001 0.00004 0.00003 2.65888 R41 2.65795 -0.00002 0.00006 -0.00007 -0.00000 2.65794 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00001 2.04305 R43 2.62218 0.00003 -0.00003 0.00007 0.00003 2.62221 R44 2.04943 -0.00002 0.00001 -0.00005 -0.00004 2.04939 R45 2.62419 0.00001 -0.00004 0.00004 -0.00000 2.62419 R46 2.04697 0.00000 -0.00002 0.00002 -0.00000 2.04697 R47 2.65796 -0.00001 0.00003 -0.00003 -0.00000 2.65796 R48 2.04927 -0.00001 0.00001 -0.00003 -0.00002 2.04925 R49 2.65558 0.00001 0.00000 0.00001 0.00002 2.65559 R50 2.04950 -0.00001 0.00002 -0.00004 -0.00002 2.04948 R51 2.70574 -0.00001 -0.00002 -0.00002 -0.00003 2.70571 A1 1.55732 -0.00001 -0.00001 -0.00003 -0.00004 1.55728 A2 1.87665 0.00000 -0.00002 -0.00001 -0.00002 1.87663 A3 2.10095 -0.00001 0.00007 -0.00001 0.00006 2.10100 A4 1.90635 -0.00000 0.00001 -0.00005 -0.00004 1.90631 A5 2.27571 0.00001 -0.00007 0.00006 -0.00001 2.27570 A6 1.96331 -0.00002 0.00005 -0.00009 -0.00004 1.96326 A7 1.79244 0.00001 -0.00001 0.00003 0.00002 1.79246 A8 1.79279 -0.00003 0.00005 -0.00013 -0.00008 1.79271 A9 1.87040 0.00001 -0.00002 0.00004 0.00002 1.87041 A10 1.90406 0.00000 -0.00000 0.00012 0.00012 1.90417 A11 1.93098 -0.00001 0.00006 -0.00010 -0.00004 1.93094 A12 1.91950 -0.00001 -0.00002 -0.00005 -0.00007 1.91944 A13 1.90961 0.00000 -0.00001 -0.00002 -0.00003 1.90958 A14 1.92845 0.00001 -0.00001 0.00001 -0.00000 1.92845 A15 1.94465 0.00001 -0.00001 0.00005 0.00004 1.94469 A16 1.97890 -0.00001 -0.00001 -0.00002 -0.00003 1.97887 A17 1.85209 -0.00000 -0.00002 -0.00004 -0.00005 1.85203 A18 1.91804 -0.00001 0.00000 -0.00003 -0.00003 1.91802 A19 1.89640 -0.00000 0.00008 -0.00008 -0.00001 1.89639 A20 1.86941 0.00001 -0.00003 0.00012 0.00008 1.86950 A21 1.95473 -0.00002 -0.00000 -0.00002 -0.00002 1.95471 A22 1.88970 0.00001 0.00007 -0.00003 0.00004 1.88974 A23 1.87323 0.00001 -0.00007 0.00010 0.00003 1.87326 A24 1.89602 0.00000 0.00003 -0.00003 -0.00000 1.89601 A25 1.94197 0.00001 -0.00006 0.00006 0.00000 1.94198 A26 1.90712 -0.00001 0.00003 -0.00008 -0.00005 1.90707 A27 2.14606 0.00003 0.00002 0.00007 0.00009 2.14615 A28 2.10949 -0.00003 -0.00001 -0.00006 -0.00007 2.10943 A29 2.02762 -0.00001 -0.00001 -0.00001 -0.00003 2.02759 A30 1.92695 0.00002 -0.00006 0.00013 0.00008 1.92703 A31 1.93238 -0.00000 -0.00000 -0.00002 -0.00002 1.93235 A32 1.91829 -0.00000 0.00000 -0.00003 -0.00003 1.91826 A33 1.89949 -0.00001 0.00003 -0.00003 -0.00001 1.89948 A34 1.89603 -0.00001 0.00004 -0.00005 -0.00001 1.89601 A35 1.88988 0.00000 -0.00000 0.00000 -0.00000 1.88988 A36 1.97862 0.00001 -0.00002 0.00005 0.00003 1.97865 A37 2.10699 -0.00003 0.00006 -0.00014 -0.00007 2.10692 A38 2.19699 0.00002 -0.00004 0.00008 0.00004 2.19703 A39 2.08118 0.00000 0.00003 -0.00002 0.00001 2.08119 A40 2.04051 -0.00001 -0.00003 -0.00000 -0.00003 2.04048 A41 2.16150 0.00001 0.00000 0.00002 0.00002 2.16152 A42 2.13325 0.00001 0.00001 0.00002 0.00002 2.13327 A43 2.05831 0.00001 -0.00007 0.00011 0.00004 2.05835 A44 2.09160 -0.00002 0.00006 -0.00012 -0.00006 2.09154 A45 1.99846 0.00000 -0.00001 0.00001 0.00000 1.99846 A46 2.07648 -0.00001 0.00002 -0.00003 -0.00001 2.07646 A47 2.20825 0.00001 -0.00001 0.00002 0.00001 2.20826 A48 2.04656 0.00000 0.00002 -0.00001 0.00001 2.04657 A49 2.11188 -0.00000 0.00003 -0.00003 0.00000 2.11189 A50 2.12474 0.00000 -0.00005 0.00004 -0.00001 2.12473 A51 2.06774 -0.00000 0.00002 -0.00002 -0.00000 2.06774 A52 2.12105 -0.00000 0.00003 -0.00003 -0.00000 2.12105 A53 2.09440 0.00000 -0.00005 0.00005 0.00000 2.09440 A54 1.92962 0.00001 -0.00003 0.00010 0.00006 1.92968 A55 2.14380 -0.00001 -0.00000 -0.00008 -0.00008 2.14371 A56 2.20975 0.00000 0.00004 -0.00002 0.00002 2.20978 A57 1.92705 0.00002 -0.00001 0.00006 0.00005 1.92710 A58 2.10482 -0.00002 0.00003 -0.00012 -0.00010 2.10472 A59 2.25131 0.00000 -0.00002 0.00006 0.00004 2.25135 A60 2.06881 0.00001 0.00001 0.00001 0.00002 2.06884 A61 2.08468 -0.00000 0.00002 -0.00002 0.00000 2.08468 A62 2.12969 -0.00001 -0.00003 0.00001 -0.00002 2.12967 A63 2.12510 0.00002 -0.00004 0.00009 0.00005 2.12515 A64 2.08834 -0.00001 0.00001 -0.00004 -0.00003 2.08831 A65 2.06974 -0.00001 0.00003 -0.00005 -0.00002 2.06973 A66 2.00355 0.00001 -0.00001 0.00004 0.00003 2.00358 A67 2.12304 -0.00000 -0.00001 -0.00000 -0.00002 2.12302 A68 2.15659 -0.00001 0.00003 -0.00004 -0.00001 2.15657 A69 2.11117 0.00000 -0.00002 0.00002 0.00001 2.11118 A70 2.10027 0.00001 0.00001 0.00003 0.00004 2.10032 A71 2.07172 -0.00001 0.00000 -0.00005 -0.00005 2.07167 A72 2.11086 0.00001 -0.00003 0.00007 0.00003 2.11089 A73 2.07450 -0.00000 -0.00002 0.00001 -0.00001 2.07449 A74 2.09782 -0.00001 0.00005 -0.00008 -0.00002 2.09780 A75 2.09292 -0.00001 -0.00000 -0.00002 -0.00002 2.09290 A76 2.09847 0.00000 0.00001 -0.00001 0.00000 2.09847 A77 2.09179 0.00000 -0.00001 0.00003 0.00002 2.09181 A78 2.09309 -0.00001 0.00001 -0.00004 -0.00003 2.09305 A79 2.09876 0.00000 -0.00000 0.00001 0.00001 2.09877 A80 2.09134 0.00000 -0.00001 0.00003 0.00002 2.09136 A81 2.08858 0.00000 0.00001 0.00002 0.00003 2.08861 A82 2.09631 0.00001 -0.00002 0.00000 -0.00001 2.09630 A83 2.09829 -0.00001 0.00000 -0.00003 -0.00002 2.09827 A84 3.14149 -0.00004 -0.00030 -0.00050 -0.00080 3.14070 A85 3.14156 -0.00003 0.00034 -0.00123 -0.00089 3.14067 D1 0.00656 -0.00000 0.00001 -0.00002 -0.00001 0.00654 D2 3.11341 -0.00000 0.00004 -0.00012 -0.00009 3.11333 D3 -0.00382 0.00000 -0.00003 0.00013 0.00010 -0.00372 D4 3.13364 0.00000 0.00014 0.00007 0.00021 3.13384 D5 -2.79543 0.00001 -0.00031 0.00007 -0.00024 -2.79567 D6 -0.71785 0.00000 -0.00035 0.00010 -0.00025 -0.71810 D7 1.40711 0.00001 -0.00032 0.00013 -0.00020 1.40691 D8 3.12176 -0.00001 0.00056 -0.00010 0.00046 3.12222 D9 -0.00158 -0.00001 -0.00006 0.00002 -0.00004 -0.00162 D10 -0.98960 0.00000 0.00040 -0.00023 0.00017 -0.98943 D11 1.10051 -0.00001 0.00048 -0.00030 0.00018 1.10070 D12 -3.12589 -0.00000 0.00052 -0.00036 0.00016 -3.12573 D13 2.12937 0.00000 0.00117 -0.00037 0.00079 2.13016 D14 -2.06370 -0.00000 0.00125 -0.00044 0.00080 -2.06290 D15 -0.00692 -0.00000 0.00129 -0.00050 0.00078 -0.00614 D16 -0.00310 -0.00000 0.00010 -0.00015 -0.00005 -0.00314 D17 -3.13867 0.00000 -0.00010 0.00006 -0.00004 -3.13871 D18 -3.12402 -0.00000 -0.00060 -0.00002 -0.00062 -3.12463 D19 0.02360 0.00000 -0.00080 0.00020 -0.00061 0.02299 D20 -0.00736 -0.00000 0.00002 -0.00010 -0.00008 -0.00744 D21 -3.11210 0.00000 -0.00001 0.00002 0.00000 -3.11209 D22 0.00440 0.00000 -0.00005 0.00021 0.00016 0.00456 D23 -3.13382 0.00000 -0.00005 0.00005 -0.00000 -3.13382 D24 0.00584 0.00001 -0.00001 0.00012 0.00012 0.00595 D25 -3.14003 -0.00000 0.00009 -0.00011 -0.00001 -3.14005 D26 0.00619 0.00001 -0.00010 0.00021 0.00011 0.00630 D27 3.14148 0.00000 0.00011 -0.00001 0.00010 3.14158 D28 -0.00765 -0.00001 0.00007 -0.00021 -0.00014 -0.00780 D29 3.13831 0.00000 -0.00003 0.00002 -0.00001 3.13830 D30 -0.92068 0.00000 0.00014 -0.00001 0.00013 -0.92055 D31 1.25406 0.00000 0.00013 -0.00002 0.00011 1.25417 D32 -2.98194 0.00001 0.00007 0.00009 0.00016 -2.98178 D33 -2.98827 -0.00000 0.00017 -0.00015 0.00002 -2.98825 D34 -0.81352 -0.00000 0.00015 -0.00016 -0.00001 -0.81353 D35 1.23366 0.00000 0.00010 -0.00005 0.00004 1.23370 D36 1.17368 -0.00000 0.00020 -0.00012 0.00008 1.17376 D37 -2.93476 -0.00001 0.00018 -0.00013 0.00005 -2.93471 D38 -0.88758 -0.00000 0.00012 -0.00002 0.00010 -0.88748 D39 1.15088 -0.00001 0.00039 -0.00021 0.00018 1.15106 D40 -0.93554 -0.00000 0.00029 -0.00014 0.00015 -0.93539 D41 -3.03567 -0.00000 0.00026 -0.00006 0.00021 -3.03546 D42 -3.08557 -0.00000 0.00036 -0.00012 0.00024 -3.08534 D43 1.11120 0.00000 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-0.00044 -0.00028 1.05753 D62 -1.02931 -0.00000 0.00016 -0.00041 -0.00024 -1.02956 D63 1.96301 -0.00000 -0.00010 0.00010 -0.00000 1.96301 D64 -1.21794 -0.00000 -0.00007 -0.00002 -0.00009 -1.21802 D65 -2.13111 0.00000 -0.00012 0.00013 0.00001 -2.13110 D66 0.97113 0.00000 -0.00009 0.00001 -0.00008 0.97105 D67 -0.07403 0.00000 -0.00005 0.00008 0.00003 -0.07400 D68 3.02821 0.00000 -0.00002 -0.00004 -0.00006 3.02815 D69 -0.00069 0.00000 -0.00003 0.00004 0.00001 -0.00068 D70 -3.14141 0.00000 -0.00006 0.00012 0.00005 -3.14135 D71 3.13598 -0.00000 0.00009 -0.00019 -0.00010 3.13588 D72 -0.00474 -0.00000 0.00006 -0.00011 -0.00005 -0.00479 D73 3.14104 -0.00000 0.00006 -0.00011 -0.00005 3.14100 D74 0.00711 -0.00000 0.00006 -0.00010 -0.00005 0.00707 D75 0.00426 0.00000 -0.00006 0.00012 0.00006 0.00432 D76 -3.12967 0.00000 -0.00006 0.00012 0.00006 -3.12961 D77 -3.13889 0.00000 -0.00006 0.00011 0.00006 -3.13884 D78 0.00285 0.00000 -0.00004 0.00010 0.00005 0.00290 D79 0.00184 0.00000 -0.00003 0.00004 0.00001 0.00186 D80 -3.13961 0.00000 -0.00001 0.00003 0.00001 -3.13959 D81 -0.00102 -0.00000 0.00003 -0.00005 -0.00003 -0.00105 D82 -3.14144 0.00000 0.00001 -0.00002 -0.00001 -3.14144 D83 3.13277 -0.00000 0.00003 -0.00005 -0.00003 3.13274 D84 -0.00765 -0.00000 0.00001 -0.00002 -0.00001 -0.00765 D85 0.00066 -0.00000 0.00005 -0.00021 -0.00016 0.00049 D86 -3.13635 -0.00000 -0.00014 -0.00014 -0.00029 -3.13664 D87 3.13858 -0.00000 0.00005 -0.00004 0.00001 3.13860 D88 0.00158 -0.00000 -0.00014 0.00003 -0.00011 0.00147 D89 -3.05939 -0.00001 -0.00103 -0.00050 -0.00153 -3.06092 D90 0.08293 -0.00001 -0.00101 -0.00058 -0.00160 0.08133 D91 0.08602 -0.00001 -0.00103 -0.00068 -0.00171 0.08430 D92 -3.05485 -0.00001 -0.00102 -0.00076 -0.00178 -3.05663 D93 -3.14141 -0.00000 -0.00000 -0.00001 -0.00001 -3.14143 D94 0.00176 0.00000 -0.00001 0.00003 0.00002 0.00178 D95 0.00004 -0.00000 -0.00002 0.00000 -0.00001 0.00002 D96 -3.13998 0.00000 -0.00002 0.00005 0.00002 -3.13995 D97 3.14104 0.00000 0.00000 0.00002 0.00002 3.14106 D98 -0.00215 -0.00000 0.00001 -0.00003 -0.00001 -0.00216 D99 -0.00171 -0.00000 0.00002 -0.00002 0.00000 -0.00171 D100 3.13828 -0.00000 0.00003 -0.00006 -0.00004 3.13825 D101 -3.13716 -0.00000 -0.00006 -0.00006 -0.00013 -3.13728 D102 0.01063 -0.00000 -0.00014 -0.00012 -0.00025 0.01038 D103 0.00372 -0.00000 -0.00008 0.00001 -0.00006 0.00365 D104 -3.13168 -0.00000 -0.00015 -0.00004 -0.00019 -3.13187 D105 3.13800 0.00000 0.00005 0.00006 0.00010 3.13810 D106 -0.00163 0.00000 0.00004 0.00007 0.00011 -0.00152 D107 -0.00289 0.00000 0.00007 -0.00002 0.00004 -0.00285 D108 3.14067 0.00000 0.00005 -0.00001 0.00005 3.14072 D109 -0.00205 -0.00000 0.00005 -0.00002 0.00002 -0.00203 D110 -3.14064 0.00000 -0.00000 -0.00000 -0.00001 -3.14064 D111 3.13345 0.00000 0.00012 0.00003 0.00015 3.13360 D112 -0.00514 0.00000 0.00007 0.00005 0.00012 -0.00502 D113 0.00040 0.00000 -0.00002 0.00004 0.00002 0.00042 D114 -3.14007 -0.00000 -0.00002 -0.00001 -0.00002 -3.14009 D115 3.14000 0.00000 -0.00001 0.00002 0.00001 3.14002 D116 -0.00047 -0.00000 -0.00000 -0.00002 -0.00003 -0.00050 D117 -0.00051 0.00000 0.00000 0.00004 0.00004 -0.00047 D118 -3.14110 0.00000 -0.00003 0.00007 0.00004 -3.14106 D119 3.13809 0.00000 0.00005 0.00002 0.00007 3.13816 D120 -0.00250 0.00000 0.00002 0.00005 0.00007 -0.00243 D121 0.00132 -0.00000 -0.00002 -0.00005 -0.00006 0.00126 D122 -3.14127 -0.00000 0.00001 -0.00008 -0.00007 -3.14133 D123 -3.14138 -0.00000 -0.00002 0.00000 -0.00002 -3.14140 D124 -0.00079 -0.00000 0.00001 -0.00003 -0.00002 -0.00081 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006243 0.000006 NO RMS Displacement 0.001023 0.000004 NO Predicted change in Energy=-1.158437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760094 -1.782663 2.575484 2 9 0 -3.575770 -1.119219 1.751027 3 9 0 -7.051492 -1.126173 -1.408308 4 8 0 -0.881697 0.262725 -1.287335 5 7 0 -2.114184 2.064382 0.701391 6 7 0 1.549465 -1.024544 0.244114 7 7 0 -1.794614 2.766732 -0.421687 8 7 0 -3.440395 3.817949 0.721432 9 7 0 8.659277 1.016125 -1.649983 10 6 0 -1.571284 -0.221318 -0.150421 11 6 0 -0.894095 -1.579885 0.259544 12 6 0 -1.434562 0.810617 1.005387 13 6 0 -3.057667 -0.468521 -0.480617 14 6 0 -0.816260 -2.551713 -0.932389 15 6 0 0.477728 -1.405884 0.872153 16 6 0 -3.986742 -0.901139 0.470791 17 6 0 -3.547894 -0.271322 -1.777626 18 6 0 2.663120 -0.994993 1.066659 19 6 0 -5.327208 -1.129402 0.193974 20 6 0 -4.885844 -0.486820 -2.107906 21 6 0 -3.096190 2.707915 1.362732 22 6 0 2.422544 -1.374551 2.365992 23 6 0 -5.753649 -0.912402 -1.110775 24 6 0 3.957436 -0.571949 0.501407 25 6 0 -2.620923 3.803520 -0.362426 26 6 0 5.143836 -0.611220 1.256795 27 6 0 4.020294 -0.114264 -0.827082 28 6 0 6.352326 -0.204236 0.709626 29 6 0 5.224299 0.294589 -1.385279 30 6 0 6.401851 0.253399 -0.619454 31 6 0 7.646683 0.673731 -1.188459 32 1 0 -1.536055 -2.019262 1.027636 33 1 0 -0.374857 1.024097 1.158925 34 1 0 -1.861477 0.426250 1.930706 35 1 0 -0.164262 -2.149876 -1.708815 36 1 0 -1.808192 -2.721693 -1.357901 37 1 0 -0.415039 -3.513789 -0.602717 38 1 0 -1.065593 1.221044 -1.357496 39 1 0 -2.850130 0.052831 -2.539959 40 1 0 -6.007679 -1.462771 0.967729 41 1 0 -5.253062 -0.330760 -3.115609 42 1 0 -3.516123 2.342057 2.288916 43 1 0 3.111490 -1.432894 3.195470 44 1 0 -2.624583 4.570135 -1.124755 45 1 0 5.129614 -0.967610 2.280954 46 1 0 3.109716 -0.082971 -1.412924 47 1 0 7.259758 -0.240276 1.302269 48 1 0 5.259587 0.646837 -2.410413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463138 0.000000 3 F 8.793319 4.697030 0.000000 4 O 4.669097 4.289457 6.325348 0.000000 5 N 5.154944 3.656950 6.245597 2.952969 0.000000 6 N 2.575488 5.343012 8.758841 3.148484 4.813822 7 N 6.017189 4.795187 6.615352 2.802288 1.362617 8 N 7.242132 5.045198 6.482295 4.818890 2.198690 9 N 9.385355 12.877225 15.857998 9.577542 11.076789 10 C 3.911992 2.905115 5.695061 1.415062 2.498949 11 C 2.853250 3.102920 6.395398 2.405868 3.868401 12 C 3.742569 2.977418 6.413032 2.421244 1.458158 13 C 5.063795 2.381612 4.152560 2.433178 2.950068 14 C 3.921927 4.107025 6.413795 2.837486 5.065784 15 C 1.767210 4.157576 7.871969 3.048882 4.334733 16 C 5.266808 1.362153 3.601992 3.753251 3.514821 17 C 6.308128 3.629201 3.625240 2.763004 3.695478 18 C 2.553132 6.277542 10.025784 4.437214 5.684701 19 C 6.569139 2.343513 2.353821 4.888236 4.558646 20 C 7.449159 4.124026 2.363945 4.155520 4.699243 21 C 6.042101 3.876561 6.166304 4.231524 1.347532 22 C 1.724582 6.035159 10.201196 5.190904 5.931193 23 C 7.534900 3.602200 1.348562 5.014779 5.038938 24 C 3.998828 7.655733 11.187076 5.226231 6.622296 25 C 7.160170 5.441670 6.710118 4.051863 2.100736 26 C 4.725295 8.748363 12.493758 6.598745 7.755396 27 C 4.998991 8.084352 11.133113 4.937962 6.686893 28 C 6.102943 10.024409 13.601394 7.519109 8.765185 29 C 6.319157 9.448623 12.357756 6.106865 7.831965 30 C 6.795778 10.346795 13.546879 7.314111 8.806085 31 C 8.223518 11.738769 14.809603 8.538851 10.038922 32 H 2.779229 2.343888 6.095201 3.315832 4.137248 33 H 3.342552 3.897464 7.469391 2.611660 2.077688 34 H 3.488219 2.315072 6.363590 3.367863 2.063626 35 H 4.398238 4.967005 6.969376 2.552058 5.231754 36 H 4.790553 3.918889 5.480914 3.125719 5.219275 37 H 3.805089 4.611322 7.098746 3.866332 5.975264 38 H 5.274820 4.630414 6.429851 0.978323 2.459629 39 H 6.524608 4.506973 4.508007 2.342615 3.885138 40 H 6.963473 2.577938 2.616945 5.859892 5.260328 41 H 8.405630 5.207602 2.604209 4.775316 5.491699 42 H 5.948232 3.503329 6.180365 4.904426 2.136065 43 H 2.456783 6.848667 11.161319 6.238286 6.764542 44 H 8.093569 6.445435 7.219823 4.649502 3.142311 45 H 4.454634 8.722816 12.728517 7.098048 8.010031 46 H 4.931235 7.468609 10.214619 4.008324 6.030803 47 H 6.800416 10.880376 14.592597 8.558174 9.671777 48 H 7.141924 9.924719 12.478398 6.254935 8.128053 6 7 8 9 10 6 N 0.000000 7 N 5.099013 0.000000 8 N 6.969668 2.262824 0.000000 9 N 7.635533 10.670388 12.644203 0.000000 10 C 3.246522 3.008638 4.535348 10.413660 0.000000 11 C 2.505919 4.490890 5.986117 10.082286 1.572375 12 C 3.584937 2.447971 3.626022 10.439292 1.555466 13 C 4.696814 3.473562 4.468247 11.868376 1.542554 14 C 3.051731 5.431744 7.084758 10.150380 2.571435 15 C 1.299413 4.924255 6.531679 8.897474 2.578236 16 C 5.542220 4.365228 4.757216 12.965160 2.585053 17 C 5.535146 3.760629 4.793640 12.275538 2.560720 18 C 1.384803 6.019729 7.780520 6.883215 4.473257 19 C 6.877655 5.295103 5.321143 14.269731 3.879458 20 C 6.872726 4.794230 5.350282 13.635940 3.858569 21 C 6.063387 2.209460 1.327373 12.252739 3.632544 22 C 2.321021 6.534968 8.002542 7.793601 4.859315 23 C 7.428579 5.448379 5.575334 14.551371 4.346500 24 C 2.463608 6.714535 8.605087 5.409045 5.578043 25 C 6.408605 1.327112 1.358856 11.690606 4.164853 26 C 3.757108 7.897465 9.674357 4.843133 6.872053 27 C 2.842721 6.502125 8.574501 4.845112 5.633388 28 C 4.894596 8.745236 10.586571 3.518389 7.970166 29 C 4.230772 7.503675 9.587972 3.519909 6.926108 30 C 5.091614 8.575429 10.553378 2.596096 8.001013 31 C 6.489412 9.700860 11.681485 1.164296 9.319310 32 H 3.335237 5.007308 6.147626 10.969413 2.149806 33 H 2.955811 2.747876 4.170676 9.460740 2.167229 34 H 4.072336 3.319048 3.931787 11.129041 2.198782 35 H 2.831460 5.337394 7.228698 9.374533 2.850901 36 H 4.089087 5.567719 7.053696 11.118656 2.786757 37 H 3.282185 6.432802 8.041177 10.196082 3.518784 38 H 3.800836 1.948425 4.087241 9.731425 1.947604 39 H 5.316788 3.600895 5.016094 11.583887 2.724059 40 H 7.604347 6.129363 5.876872 15.103541 4.740577 41 H 7.618626 5.367731 5.934681 14.054015 4.728616 42 H 6.416806 3.239029 2.154298 12.865200 4.037778 43 H 3.364100 7.402063 8.753251 7.762348 5.881434 44 H 7.113151 2.106043 2.154005 11.841974 5.001678 45 H 4.119396 8.318324 9.938749 5.643225 7.167326 46 H 2.463071 5.758108 7.916856 5.662317 4.850238 47 H 5.860222 9.695142 11.458613 3.500427 8.949746 48 H 4.858501 7.629596 9.775177 3.503216 7.247209 11 12 13 14 15 11 C 0.000000 12 C 2.561814 0.000000 13 C 2.542442 2.545363 0.000000 14 C 1.539874 3.929700 3.093168 0.000000 15 C 1.512436 2.930441 3.899699 2.498740 0.000000 16 C 3.173293 3.119219 1.398398 3.839956 4.510804 17 C 3.592360 3.658131 1.400515 3.657380 4.951180 18 C 3.694227 4.478279 5.949675 4.304144 2.232174 19 C 4.456425 4.424337 2.458181 4.862130 5.850952 20 C 4.767985 4.825691 2.447578 4.712445 6.204300 21 C 4.944844 2.547242 3.672760 6.174896 5.471462 22 C 3.934384 4.637184 6.241537 4.770208 2.452519 23 C 5.092993 5.108958 2.804006 5.205475 6.557865 24 C 4.961027 5.589198 7.084260 5.363153 3.597398 25 C 5.687691 3.497975 4.295934 6.631036 6.185767 26 C 6.195921 6.734995 8.384725 6.639337 4.748896 27 C 5.242139 5.828276 7.095284 5.417056 4.135874 28 C 7.389560 7.858309 9.488650 7.719811 5.998439 29 C 6.607105 7.093800 8.366104 6.692899 5.524268 30 C 7.573929 8.022466 9.488040 7.750336 6.330351 31 C 8.951000 9.343485 10.788368 9.060379 7.743697 32 H 1.093220 2.831787 2.644793 2.154834 2.110860 33 H 2.803430 1.091844 3.480442 4.165915 2.591128 34 H 2.784455 1.089133 2.836541 4.261227 3.154224 35 H 2.175312 4.212491 3.564718 1.090601 2.761715 36 H 2.180695 4.266374 2.721690 1.092649 3.453972 37 H 2.170938 4.725031 4.033862 1.093276 2.723148 38 H 3.238740 2.426480 2.755341 3.804810 3.775437 39 H 3.785373 3.891985 2.134424 3.674854 4.984475 40 H 5.163718 5.107163 3.433484 5.634454 6.486360 41 H 5.652660 5.732914 3.432480 5.420728 7.064000 42 H 5.135660 2.885420 3.972385 6.450972 5.657307 43 H 4.968498 5.522354 7.245835 5.806737 3.512155 44 H 6.537096 4.481922 5.098091 7.350357 7.023160 45 H 6.383263 6.919362 8.654879 6.941785 4.880251 46 H 4.590034 5.224672 6.249357 4.662499 3.728141 47 H 8.328694 8.762631 10.472823 8.692439 6.894894 48 H 7.067868 7.517057 8.610740 7.023616 6.152648 16 17 18 19 20 16 C 0.000000 17 C 2.375844 0.000000 18 C 6.677165 6.869523 0.000000 19 C 1.387653 2.790962 8.038966 0.000000 20 C 2.762196 1.394861 8.205057 2.430302 0.000000 21 C 3.822815 4.352210 6.853381 4.590037 5.045248 22 C 6.700363 7.350701 1.374848 8.052106 8.614893 23 C 2.371379 2.391868 8.694253 1.389716 1.388696 24 C 7.951055 7.849480 1.474358 9.306443 9.220595 25 C 4.969258 4.412074 7.279362 5.653961 5.155927 26 C 9.168932 9.212460 2.517417 10.537593 10.579754 27 C 8.149617 7.629263 2.490754 9.457740 9.005476 28 C 10.365280 10.208098 3.789856 11.727460 11.589426 29 C 9.471961 8.799179 3.772885 10.763646 10.166011 30 C 10.509255 10.030658 4.287140 11.838269 11.409447 31 C 11.856218 11.249835 5.718925 13.171342 12.619687 32 H 2.750663 3.869404 4.322467 3.982422 4.837468 33 H 4.150395 4.513270 3.648909 5.485843 5.770967 34 H 2.900011 4.133078 4.820631 4.177030 5.127463 35 H 4.573989 3.870744 4.126875 5.596247 5.021789 36 H 3.377072 3.034312 5.371463 4.162593 3.876740 37 H 4.553616 4.659268 4.313491 5.518099 5.605019 38 H 4.047148 2.926684 4.968969 5.108132 4.251380 39 H 3.356570 1.083098 6.670948 3.874013 2.149890 40 H 2.155589 3.873896 8.683971 1.082993 3.416215 41 H 3.845928 2.168255 8.977667 3.405388 1.083821 42 H 3.747716 4.833996 7.128313 4.440702 5.404694 43 H 7.621780 8.392158 2.219150 8.961735 9.642521 44 H 5.859700 4.971765 7.983279 6.444219 5.626072 45 H 9.294571 9.605000 2.749338 10.664276 10.945440 46 H 7.387659 6.670251 2.679470 8.652099 8.035863 47 H 11.296541 11.237973 4.664139 12.666908 12.617675 48 H 9.807760 8.877789 4.639750 11.046179 10.213053 21 22 23 24 25 21 C 0.000000 22 C 6.937542 0.000000 23 C 5.127087 8.896720 0.000000 24 C 7.826431 2.544944 9.849884 0.000000 25 C 2.098190 7.726140 5.710860 7.947688 0.000000 26 C 8.884026 3.036185 11.155774 1.407018 9.077626 27 C 7.962683 3.786402 9.810579 1.406523 7.724681 28 C 9.908664 4.422258 12.262544 2.431885 9.885878 29 C 9.088798 4.970703 11.047512 2.432162 8.654844 30 C 10.008321 5.234309 12.221157 2.812951 9.699477 31 C 11.227458 6.642379 13.494101 4.244751 10.765762 32 H 4.989240 4.228162 4.856547 5.705267 6.083913 33 H 3.206624 3.877624 6.150852 4.663524 3.883879 34 H 2.655769 4.667461 5.117773 6.074459 4.152248 35 H 6.452033 4.888430 5.755888 4.935923 6.579579 36 H 6.208174 5.794938 4.347556 6.428133 6.650557 37 H 7.054159 4.630492 5.960377 5.384427 7.646350 38 H 3.705908 5.724385 5.156582 5.648112 3.174649 39 H 4.726628 7.342129 3.377080 7.482192 4.343023 40 H 5.101707 8.545852 2.165090 10.015715 6.401035 41 H 5.825906 9.489593 2.146685 9.898195 5.621427 42 H 1.080746 7.006203 5.211134 8.218315 3.157035 43 H 7.683782 1.079853 9.869415 2.952088 8.540445 44 H 3.142908 8.543892 6.312644 8.509313 1.081137 45 H 9.056294 2.738806 11.399662 2.167334 9.477444 46 H 7.348917 4.052232 8.907216 2.149974 7.003469 47 H 10.767597 5.081015 13.252294 3.414193 10.805153 48 H 9.397003 5.911756 11.198734 3.414635 8.732773 26 27 28 29 30 26 C 0.000000 27 C 2.419061 0.000000 28 C 1.387615 2.794269 0.000000 29 C 2.794194 1.388659 2.431028 0.000000 30 C 2.418776 2.418698 1.406534 1.405280 0.000000 31 C 3.727547 3.728570 2.459454 2.459763 1.431801 32 H 6.830523 6.159708 8.100740 7.541780 8.419515 33 H 5.756719 4.955546 6.853149 6.193198 7.048430 34 H 7.113713 6.518648 8.327971 7.824405 8.649611 35 H 6.272019 4.736209 7.218053 5.925933 7.076459 36 H 7.721492 6.407160 8.786712 7.652100 8.763634 37 H 6.540932 5.592788 7.646738 6.849692 7.788579 38 H 6.982029 5.284944 7.831343 6.357817 7.565961 39 H 8.874672 7.082696 9.762739 8.160155 9.451333 40 H 11.187716 10.276188 12.426594 11.609577 12.627779 41 H 11.282379 9.554023 12.220207 10.637678 11.933525 42 H 9.207715 8.517073 10.313294 9.699835 10.544539 43 H 2.926438 4.329622 4.265212 5.332112 5.312599 44 H 9.636730 8.135514 10.331721 8.941651 10.018285 45 H 1.084489 3.408618 2.132331 3.878579 3.394380 46 H 3.397660 1.083209 3.877426 2.148203 3.403070 47 H 2.148672 3.878678 1.084416 3.413515 2.161652 48 H 3.878727 2.149898 3.413656 1.084539 2.160346 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365290 3.260008 0.000000 34 H 10.009773 2.627159 1.778513 0.000000 35 H 8.321923 3.063827 4.282801 4.771066 0.000000 36 H 10.047501 2.501651 4.734956 4.552727 1.775562 37 H 9.103284 2.479584 4.867998 4.902481 1.773865 38 H 8.731087 4.050898 2.616922 3.475256 3.506982 39 H 10.601658 4.329907 4.555444 4.593878 3.571638 40 H 13.987687 4.506517 6.160337 4.656899 6.463862 41 H 13.081527 5.816671 6.626022 6.127088 5.584276 42 H 11.810321 4.953039 3.589074 2.556655 6.884350 43 H 6.650164 5.161686 4.726407 5.457696 5.941096 44 H 10.985670 7.016968 4.780256 5.204802 7.180032 45 H 4.589822 6.863521 5.960289 7.137288 6.733583 46 H 4.605111 5.593634 4.470151 6.012647 3.883115 47 H 2.681202 8.978114 7.739930 9.167121 8.235852 48 H 2.681814 8.069015 6.680528 8.342873 6.142636 36 37 38 39 40 36 H 0.000000 37 H 1.771608 0.000000 38 H 4.012061 4.838549 0.000000 39 H 3.190749 4.733217 2.438751 0.000000 40 H 4.962774 6.160405 6.085536 4.956919 0.000000 41 H 4.546782 6.312904 4.799370 2.500520 4.304015 42 H 6.469765 7.229743 4.534102 5.385362 4.736043 43 H 6.826233 5.585047 6.724649 8.404964 9.387383 44 H 7.341091 8.396692 3.701490 4.739168 7.226326 45 H 8.028153 6.748464 7.510601 9.378636 11.225375 46 H 5.581371 4.985062 4.374556 6.066994 9.523563 47 H 9.770448 8.558467 8.861223 10.819355 13.327839 48 H 7.899891 7.264981 6.437876 8.132473 11.950463 41 42 43 44 45 41 H 0.000000 42 H 6.274536 0.000000 43 H 10.536135 7.680973 0.000000 44 H 5.906876 4.172808 9.359660 0.000000 45 H 11.718722 9.257576 2.263991 10.118945 0.000000 46 H 8.537951 7.967818 4.802039 7.390306 4.302012 47 H 13.270135 11.124815 4.713244 11.257473 2.454455 48 H 10.581530 10.098046 6.353387 8.899737 4.963090 46 47 48 46 H 0.000000 47 H 4.961840 0.000000 48 H 2.479828 4.309485 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691687 0.0621936 0.0589778 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0581956588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= -0.000036 0.000037 0.000034 Rot= 1.000000 -0.000035 0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 488. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3259 511. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3320 2892. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44044679 A.U. after 7 cycles NFock= 7 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 0.000015188 -0.000004640 0.000018584 2 9 0.000000468 -0.000005788 -0.000003242 3 9 -0.000015135 -0.000000266 -0.000005307 4 8 -0.000018149 0.000030575 0.000005639 5 7 -0.000006285 0.000014250 0.000008489 6 7 -0.000019876 0.000010023 0.000001472 7 7 0.000014659 0.000004270 0.000012395 8 7 -0.000016724 0.000005084 0.000009643 9 7 0.000004043 -0.000009352 -0.000020416 10 6 -0.000006450 -0.000005421 -0.000005285 11 6 0.000005417 0.000002478 0.000005857 12 6 -0.000016129 -0.000006219 -0.000014621 13 6 0.000002667 -0.000005241 0.000040178 14 6 -0.000003337 0.000008989 0.000016330 15 6 0.000001219 0.000000246 -0.000045625 16 6 0.000024687 0.000006707 -0.000020412 17 6 -0.000001904 0.000001592 -0.000006169 18 6 0.000032937 0.000002808 0.000010229 19 6 -0.000026462 -0.000001589 -0.000021498 20 6 0.000007375 0.000005119 -0.000010069 21 6 0.000004070 -0.000021419 0.000015356 22 6 -0.000013812 -0.000007386 -0.000013529 23 6 0.000015082 -0.000006226 0.000030393 24 6 -0.000017007 -0.000005772 -0.000008474 25 6 0.000017669 -0.000015449 -0.000026759 26 6 -0.000012807 0.000004485 -0.000000728 27 6 0.000001089 -0.000013838 0.000028830 28 6 0.000017053 0.000004348 -0.000016346 29 6 0.000004585 0.000005399 -0.000012935 30 6 -0.000005851 -0.000013551 -0.000006033 31 6 0.000003208 0.000028586 0.000035529 32 1 -0.000006429 -0.000004113 -0.000001527 33 1 -0.000001296 0.000002411 -0.000005558 34 1 0.000010750 -0.000000699 0.000003917 35 1 0.000000823 -0.000001914 -0.000005706 36 1 -0.000002388 0.000000151 -0.000005134 37 1 0.000003945 -0.000001961 -0.000004325 38 1 0.000009505 -0.000013281 0.000008085 39 1 -0.000007031 0.000003263 -0.000002970 40 1 0.000004529 -0.000000202 0.000001022 41 1 0.000002925 0.000002333 0.000002353 42 1 0.000002415 -0.000002237 0.000006262 43 1 -0.000004101 -0.000006891 0.000000189 44 1 -0.000002147 0.000002936 0.000004984 45 1 0.000003268 0.000004298 -0.000001312 46 1 -0.000003345 0.000003780 -0.000004000 47 1 -0.000003609 -0.000000956 -0.000003438 48 1 0.000000698 0.000000279 0.000005683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045625 RMS 0.000012401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032430 RMS 0.000007739 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= -8.44D-08 DEPred=-1.16D-07 R= 7.28D-01 Trust test= 7.28D-01 RLast= 4.25D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00121 0.00241 0.00372 0.00622 0.00681 Eigenvalues --- 0.00892 0.00957 0.01177 0.01459 0.01558 Eigenvalues --- 0.01607 0.01716 0.01744 0.01903 0.02005 Eigenvalues --- 0.02016 0.02082 0.02088 0.02108 0.02115 Eigenvalues --- 0.02128 0.02130 0.02138 0.02162 0.02167 Eigenvalues --- 0.02188 0.02196 0.02227 0.02231 0.02240 Eigenvalues --- 0.02318 0.02434 0.02440 0.02462 0.02866 Eigenvalues --- 0.03348 0.03776 0.04780 0.04907 0.05149 Eigenvalues --- 0.05512 0.05546 0.05625 0.05806 0.05997 Eigenvalues --- 0.06762 0.07555 0.08140 0.09377 0.12863 Eigenvalues --- 0.14681 0.15889 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16010 0.16035 0.16103 0.16205 0.17053 Eigenvalues --- 0.17756 0.19062 0.19237 0.21891 0.22202 Eigenvalues --- 0.22484 0.22885 0.23115 0.23561 0.23973 Eigenvalues --- 0.24255 0.24647 0.24729 0.24970 0.24985 Eigenvalues --- 0.25001 0.25074 0.25239 0.25633 0.25690 Eigenvalues --- 0.26413 0.26977 0.27417 0.28511 0.29747 Eigenvalues --- 0.30926 0.31720 0.32651 0.33280 0.34420 Eigenvalues --- 0.34521 0.34620 0.34675 0.34805 0.35061 Eigenvalues --- 0.35295 0.35411 0.35437 0.35452 0.35535 Eigenvalues --- 0.35604 0.35631 0.35714 0.35890 0.36042 Eigenvalues --- 0.36208 0.39837 0.40780 0.41134 0.41780 Eigenvalues --- 0.42219 0.42526 0.43362 0.44700 0.45548 Eigenvalues --- 0.45698 0.46144 0.46605 0.46939 0.47073 Eigenvalues --- 0.47190 0.47712 0.48377 0.49314 0.50872 Eigenvalues --- 0.51295 0.52569 0.53681 0.54950 0.59884 Eigenvalues --- 0.61200 0.64983 1.25360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.75309130D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28942 0.05419 -0.16750 -0.22498 -0.03143 RFO-DIIS coefs: 0.08277 0.00442 0.00082 -0.00771 0.00000 Iteration 1 RMS(Cart)= 0.00095199 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33954 0.00002 0.00004 0.00006 0.00010 3.33964 R2 3.25899 -0.00001 -0.00003 -0.00002 -0.00005 3.25894 R3 2.57410 -0.00000 0.00000 0.00000 0.00001 2.57410 R4 2.54841 0.00002 -0.00001 0.00000 -0.00001 2.54840 R5 2.67408 -0.00001 -0.00004 -0.00000 -0.00004 2.67404 R6 1.84876 -0.00002 0.00000 -0.00002 -0.00002 1.84874 R7 2.57497 -0.00000 -0.00009 0.00005 -0.00004 2.57493 R8 2.75552 -0.00001 0.00003 -0.00004 -0.00001 2.75550 R9 2.54647 -0.00001 0.00004 -0.00003 0.00002 2.54648 R10 2.45553 -0.00001 0.00001 -0.00001 -0.00000 2.45553 R11 2.61690 0.00002 -0.00001 0.00006 0.00004 2.61694 R12 2.50788 -0.00001 0.00002 -0.00003 -0.00001 2.50787 R13 2.50837 0.00001 -0.00003 0.00004 0.00002 2.50839 R14 2.56787 0.00003 -0.00001 0.00005 0.00004 2.56791 R15 2.20020 0.00001 0.00001 0.00000 0.00002 2.20022 R16 2.97136 -0.00000 -0.00009 0.00010 0.00001 2.97137 R17 2.93940 -0.00001 0.00001 -0.00003 -0.00001 2.93939 R18 2.91501 -0.00001 -0.00001 0.00001 0.00000 2.91501 R19 2.90994 -0.00001 -0.00004 0.00001 -0.00003 2.90991 R20 2.85809 -0.00001 -0.00004 0.00001 -0.00003 2.85806 R21 2.06589 0.00001 -0.00000 -0.00001 -0.00001 2.06587 R22 2.06329 -0.00000 0.00000 -0.00001 -0.00000 2.06328 R23 2.05816 -0.00000 -0.00001 -0.00001 -0.00001 2.05815 R24 2.64259 -0.00002 -0.00002 -0.00002 -0.00004 2.64255 R25 2.64659 0.00001 0.00000 0.00003 0.00004 2.64663 R26 2.06094 0.00000 0.00002 -0.00000 0.00001 2.06095 R27 2.06481 0.00000 -0.00001 0.00000 -0.00000 2.06480 R28 2.06599 0.00000 -0.00000 0.00000 0.00000 2.06599 R29 2.62228 0.00002 -0.00001 0.00002 0.00001 2.62229 R30 2.63591 -0.00001 -0.00001 -0.00001 -0.00002 2.63588 R31 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 -0.00000 0.00002 -0.00002 -0.00000 2.59808 R33 2.78613 -0.00001 -0.00001 -0.00001 -0.00001 2.78612 R34 2.62618 -0.00002 0.00001 -0.00002 -0.00001 2.62617 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62426 0.00001 0.00001 0.00002 0.00003 2.62428 R37 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R38 2.04231 0.00000 -0.00002 0.00001 -0.00001 2.04230 R39 2.04063 -0.00000 -0.00001 0.00001 -0.00001 2.04062 R40 2.65888 0.00000 0.00002 0.00000 0.00002 2.65890 R41 2.65794 -0.00002 -0.00002 0.00001 -0.00001 2.65793 R42 2.04305 0.00000 -0.00002 0.00002 -0.00000 2.04305 R43 2.62221 0.00001 0.00002 0.00001 0.00003 2.62224 R44 2.04939 -0.00000 -0.00003 0.00000 -0.00003 2.04936 R45 2.62419 0.00001 0.00001 0.00000 0.00001 2.62419 R46 2.04697 0.00000 0.00000 -0.00000 0.00000 2.04697 R47 2.65796 -0.00001 -0.00001 -0.00000 -0.00001 2.65795 R48 2.04925 -0.00000 -0.00001 -0.00000 -0.00002 2.04923 R49 2.65559 -0.00000 0.00001 0.00001 0.00001 2.65560 R50 2.04948 -0.00001 -0.00001 -0.00000 -0.00002 2.04947 R51 2.70571 0.00000 -0.00002 -0.00000 -0.00002 2.70569 A1 1.55728 0.00000 -0.00006 0.00003 -0.00002 1.55726 A2 1.87663 -0.00000 -0.00009 0.00007 -0.00001 1.87661 A3 2.10100 -0.00003 0.00007 -0.00008 -0.00001 2.10100 A4 1.90631 0.00002 -0.00003 0.00004 0.00001 1.90632 A5 2.27570 0.00002 -0.00003 0.00003 0.00001 2.27571 A6 1.96326 0.00000 -0.00005 0.00004 -0.00001 1.96325 A7 1.79246 -0.00000 -0.00008 0.00009 0.00001 1.79247 A8 1.79271 0.00000 -0.00020 0.00017 -0.00003 1.79268 A9 1.87041 0.00001 -0.00009 0.00013 0.00004 1.87045 A10 1.90417 -0.00002 0.00012 -0.00012 -0.00000 1.90417 A11 1.93094 0.00000 0.00003 -0.00004 -0.00002 1.93092 A12 1.91944 0.00000 -0.00006 0.00003 -0.00002 1.91941 A13 1.90958 -0.00001 -0.00004 0.00004 -0.00000 1.90958 A14 1.92845 0.00001 0.00004 -0.00003 0.00001 1.92846 A15 1.94469 0.00001 -0.00003 0.00007 0.00004 1.94473 A16 1.97887 -0.00000 -0.00007 0.00006 -0.00001 1.97886 A17 1.85203 -0.00000 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-0.00005 -0.00020 -3.12109 D61 1.05753 -0.00000 -0.00016 -0.00006 -0.00022 1.05730 D62 -1.02956 -0.00000 -0.00014 -0.00006 -0.00020 -1.02976 D63 1.96301 -0.00000 -0.00003 0.00009 0.00006 1.96307 D64 -1.21802 0.00000 0.00003 0.00004 0.00008 -1.21795 D65 -2.13110 0.00000 -0.00014 0.00023 0.00009 -2.13102 D66 0.97105 0.00001 -0.00008 0.00018 0.00010 0.97115 D67 -0.07400 -0.00000 -0.00004 0.00012 0.00008 -0.07392 D68 3.02815 0.00000 0.00002 0.00007 0.00010 3.02825 D69 -0.00068 -0.00000 -0.00001 0.00002 0.00001 -0.00066 D70 -3.14135 0.00000 0.00006 -0.00002 0.00004 -3.14131 D71 3.13588 -0.00000 -0.00017 0.00010 -0.00007 3.13582 D72 -0.00479 -0.00000 -0.00010 0.00006 -0.00004 -0.00483 D73 3.14100 -0.00000 -0.00004 -0.00001 -0.00005 3.14095 D74 0.00707 -0.00000 -0.00003 -0.00001 -0.00005 0.00702 D75 0.00432 0.00000 0.00012 -0.00009 0.00003 0.00436 D76 -3.12961 0.00000 0.00012 -0.00009 0.00003 -3.12958 D77 -3.13884 0.00000 0.00008 -0.00003 0.00005 -3.13879 D78 0.00290 0.00000 0.00007 -0.00002 0.00005 0.00295 D79 0.00186 0.00000 0.00001 0.00001 0.00002 0.00188 D80 -3.13959 0.00000 -0.00000 0.00002 0.00002 -3.13957 D81 -0.00105 -0.00000 -0.00006 0.00005 -0.00001 -0.00106 D82 -3.14144 -0.00000 -0.00002 0.00002 -0.00000 -3.14145 D83 3.13274 0.00000 -0.00006 0.00006 -0.00001 3.13273 D84 -0.00765 0.00000 -0.00002 0.00002 0.00000 -0.00765 D85 0.00049 0.00000 0.00002 -0.00010 -0.00008 0.00042 D86 -3.13664 -0.00000 -0.00013 -0.00010 -0.00023 -3.13687 D87 3.13860 0.00000 0.00005 -0.00003 0.00003 3.13862 D88 0.00147 -0.00000 -0.00010 -0.00003 -0.00013 0.00134 D89 -3.06092 -0.00001 -0.00116 -0.00047 -0.00163 -3.06255 D90 0.08133 -0.00001 -0.00122 -0.00043 -0.00165 0.07969 D91 0.08430 -0.00001 -0.00119 -0.00055 -0.00173 0.08257 D92 -3.05663 -0.00001 -0.00125 -0.00050 -0.00175 -3.05838 D93 -3.14143 0.00000 -0.00004 0.00005 0.00000 -3.14142 D94 0.00178 0.00000 0.00006 -0.00005 0.00000 0.00179 D95 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00003 D96 -3.13995 0.00000 0.00007 -0.00007 0.00001 -3.13995 D97 3.14106 -0.00000 0.00007 -0.00007 -0.00001 3.14105 D98 -0.00216 -0.00000 -0.00003 0.00002 -0.00001 -0.00217 D99 -0.00171 -0.00000 0.00003 -0.00004 -0.00001 -0.00173 D100 3.13825 -0.00000 -0.00007 0.00006 -0.00002 3.13823 D101 -3.13728 -0.00000 -0.00010 -0.00001 -0.00011 -3.13739 D102 0.01038 -0.00000 -0.00019 -0.00005 -0.00024 0.01014 D103 0.00365 -0.00000 -0.00004 -0.00005 -0.00009 0.00356 D104 -3.13187 -0.00000 -0.00012 -0.00010 -0.00022 -3.13209 D105 3.13810 0.00000 0.00009 0.00000 0.00009 3.13819 D106 -0.00152 0.00000 0.00008 0.00000 0.00009 -0.00143 D107 -0.00285 0.00000 0.00002 0.00005 0.00007 -0.00278 D108 3.14072 0.00000 0.00002 0.00005 0.00007 3.14079 D109 -0.00203 0.00000 0.00003 0.00003 0.00006 -0.00197 D110 -3.14064 -0.00000 -0.00001 -0.00000 -0.00001 -3.14065 D111 3.13360 0.00000 0.00011 0.00007 0.00018 3.13378 D112 -0.00502 0.00000 0.00008 0.00004 0.00012 -0.00491 D113 0.00042 -0.00000 0.00000 -0.00002 -0.00001 0.00041 D114 -3.14009 -0.00000 -0.00002 -0.00001 -0.00002 -3.14012 D115 3.14002 -0.00000 0.00001 -0.00002 -0.00001 3.14001 D116 -0.00050 -0.00000 -0.00001 -0.00001 -0.00002 -0.00052 D117 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D118 -3.14106 -0.00000 0.00000 -0.00004 -0.00003 -3.14109 D119 3.13816 0.00000 0.00003 0.00004 0.00007 3.13823 D120 -0.00243 -0.00000 0.00004 -0.00000 0.00003 -0.00240 D121 0.00126 0.00000 -0.00002 -0.00001 -0.00003 0.00124 D122 -3.14133 0.00000 -0.00002 0.00003 0.00001 -3.14132 D123 -3.14140 0.00000 0.00000 -0.00002 -0.00001 -3.14141 D124 -0.00081 0.00000 0.00000 0.00002 0.00002 -0.00079 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.006215 0.000006 NO RMS Displacement 0.000952 0.000004 NO Predicted change in Energy=-7.574788D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760130 -1.783024 2.575282 2 9 0 -3.576046 -1.119455 1.750832 3 9 0 -7.051391 -1.126020 -1.408906 4 8 0 -0.881717 0.263045 -1.287133 5 7 0 -2.114322 2.064240 0.701812 6 7 0 1.549465 -1.024471 0.243988 7 7 0 -1.794890 2.766661 -0.421232 8 7 0 -3.440234 3.818051 0.722396 9 7 0 8.659252 1.015490 -1.650619 10 6 0 -1.571298 -0.221222 -0.150339 11 6 0 -0.894109 -1.579856 0.259434 12 6 0 -1.434614 0.810495 1.005658 13 6 0 -3.057668 -0.468389 -0.480627 14 6 0 -0.816339 -2.551581 -0.932567 15 6 0 0.477742 -1.405936 0.871968 16 6 0 -3.986850 -0.901158 0.470576 17 6 0 -3.547765 -0.271064 -1.777686 18 6 0 2.663132 -0.995045 1.066559 19 6 0 -5.327285 -1.129416 0.193580 20 6 0 -4.885659 -0.486547 -2.108159 21 6 0 -3.096005 2.707911 1.363517 22 6 0 2.422552 -1.374897 2.365803 23 6 0 -5.753595 -0.912268 -1.111182 24 6 0 3.957445 -0.571931 0.501368 25 6 0 -2.621081 3.803522 -0.361730 26 6 0 5.143558 -0.609471 1.257316 27 6 0 4.020615 -0.115947 -0.827684 28 6 0 6.352064 -0.202552 0.710096 29 6 0 5.224614 0.292849 -1.385945 30 6 0 6.401872 0.253326 -0.619572 31 6 0 7.646698 0.673610 -1.188602 32 1 0 -1.536076 -2.019286 1.027480 33 1 0 -0.374920 1.024031 1.159181 34 1 0 -1.861428 0.425944 1.930939 35 1 0 -0.164504 -2.149667 -1.709098 36 1 0 -1.808318 -2.721653 -1.357927 37 1 0 -0.414960 -3.513628 -0.602999 38 1 0 -1.065630 1.221365 -1.357094 39 1 0 -2.849957 0.053185 -2.539935 40 1 0 -6.007830 -1.462894 0.967223 41 1 0 -5.252745 -0.330381 -3.115893 42 1 0 -3.515743 2.341981 2.289755 43 1 0 3.111494 -1.433587 3.195253 44 1 0 -2.624821 4.570187 -1.124007 45 1 0 5.129126 -0.964321 2.281992 46 1 0 3.110263 -0.085924 -1.413943 47 1 0 7.259251 -0.237242 1.303179 48 1 0 5.260125 0.643752 -2.411524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463459 0.000000 3 F 8.793479 4.697021 0.000000 4 O 4.669080 4.289516 6.325283 0.000000 5 N 5.154978 3.656910 6.245602 2.952884 0.000000 6 N 2.575536 5.343264 8.758830 3.148441 4.813842 7 N 6.017213 4.795026 6.615080 2.802100 1.362593 8 N 7.242119 5.045304 6.482804 4.818951 2.198709 9 N 9.385417 12.877515 15.857768 9.577494 11.077171 10 C 3.912005 2.905218 5.695092 1.415040 2.498875 11 C 2.853233 3.103067 6.395424 2.405890 3.868340 12 C 3.742587 2.977536 6.413142 2.421216 1.458150 13 C 5.063835 2.381599 4.152590 2.433148 2.949962 14 C 3.921854 4.107018 6.413657 2.837624 5.065744 15 C 1.767262 4.157845 7.872013 3.048827 4.334728 16 C 5.267000 1.362156 3.602003 3.753234 3.514743 17 C 6.308115 3.629188 3.625237 2.762920 3.695446 18 C 2.553150 6.277823 10.025819 4.437186 5.684746 19 C 6.569347 2.343495 2.353830 4.888203 4.558604 20 C 7.449187 4.124011 2.363954 4.155420 4.699230 21 C 6.042073 3.876749 6.166883 4.231594 1.347541 22 C 1.724557 6.035447 10.201273 5.190856 5.931252 23 C 7.535041 3.602189 1.348557 5.014729 5.038934 24 C 3.998836 7.656007 11.187075 5.226224 6.622381 25 C 7.160176 5.441561 6.710039 4.051757 2.100722 26 C 4.725325 8.748436 12.493692 6.598443 7.754620 27 C 4.999009 8.084865 11.133167 4.938380 6.688052 28 C 6.102994 10.024530 13.601308 7.518863 8.764594 29 C 6.319191 9.449105 12.357751 6.107203 7.833041 30 C 6.795812 10.347087 13.546806 7.314124 8.806306 31 C 8.223545 11.739052 14.809491 8.538861 10.039175 32 H 2.779221 2.344016 6.095293 3.315819 4.137102 33 H 3.342639 3.897665 7.469475 2.611589 2.077677 34 H 3.488163 2.315299 6.363872 3.367842 2.063667 35 H 4.398328 4.966999 6.969016 2.552181 5.231758 36 H 4.790415 3.918709 5.480735 3.126024 5.219285 37 H 3.804904 4.611404 7.098758 3.866414 5.975196 38 H 5.274782 4.630425 6.429793 0.978312 2.459530 39 H 6.524556 4.506991 4.507971 2.342546 3.885155 40 H 6.963735 2.577899 2.616963 5.859865 5.260277 41 H 8.405612 5.207588 2.604223 4.775186 5.491701 42 H 5.948132 3.503657 6.181257 4.904507 2.136043 43 H 2.456701 6.848958 11.161411 6.238275 6.764701 44 H 8.093572 6.445274 7.219589 4.649354 3.142291 45 H 4.454708 8.722742 12.728467 7.097558 8.008539 46 H 4.931247 7.469319 10.214747 4.009211 6.032903 47 H 6.800461 10.880366 14.592458 8.557767 9.670695 48 H 7.141949 9.925323 12.478413 6.255512 8.129768 6 7 8 9 10 6 N 0.000000 7 N 5.099011 0.000000 8 N 6.969648 2.262844 0.000000 9 N 7.635446 10.670852 12.644490 0.000000 10 C 3.246516 3.008459 4.535452 10.413667 0.000000 11 C 2.505943 4.490759 5.986192 10.082204 1.572381 12 C 3.584964 2.447938 3.626037 10.439539 1.555458 13 C 4.696805 3.473282 4.468467 11.868320 1.542556 14 C 3.051783 5.431641 7.084910 10.150193 2.571462 15 C 1.299410 4.924204 6.531688 8.897408 2.578220 16 C 5.542323 4.364964 4.757430 12.965220 2.585100 17 C 5.535029 3.760361 4.794042 12.275286 2.560697 18 C 1.384826 6.019793 7.780452 6.883223 4.473258 19 C 6.877736 5.294830 5.321470 14.269720 3.879502 20 C 6.872611 4.793948 5.350781 13.635618 3.858555 21 C 6.063367 2.209453 1.327381 12.252974 3.632673 22 C 2.321029 6.535050 8.002484 7.793717 4.859297 23 C 7.428577 5.448110 5.575802 14.551199 4.346536 24 C 2.463616 6.714666 8.605025 5.409061 5.578057 25 C 6.408578 1.327107 1.358879 11.691034 4.164769 26 C 3.757201 7.896698 9.673188 4.843211 6.871791 27 C 2.842618 6.503440 8.575743 4.845031 5.633771 28 C 4.894666 8.744654 10.585580 3.518483 7.969966 29 C 4.230689 7.504921 9.589147 3.519802 6.926428 30 C 5.091596 8.575727 10.553445 2.596096 8.001051 31 C 6.489379 9.701201 11.681587 1.164306 9.319343 32 H 3.335279 5.007099 6.147634 10.969357 2.149775 33 H 2.955875 2.747868 4.170549 9.461042 2.167214 34 H 4.072309 3.319050 3.931870 11.129234 2.198799 35 H 2.831661 5.337325 7.228847 9.374450 2.850912 36 H 4.089165 5.567690 7.053979 11.118540 2.786862 37 H 3.282112 6.432672 8.041298 10.195673 3.518800 38 H 3.800784 1.948230 4.087273 9.731489 1.947567 39 H 5.316623 3.600697 5.016517 11.583558 2.724048 40 H 7.604472 6.129095 5.877148 15.103601 4.740623 41 H 7.618440 5.367460 5.935246 14.053543 4.728581 42 H 6.416735 3.239002 2.154321 12.865327 4.037937 43 H 3.364115 7.402272 8.753277 7.762607 5.881441 44 H 7.113106 2.106035 2.154021 11.842445 5.001554 45 H 4.119593 8.316829 9.936668 5.643303 7.166876 46 H 2.462864 5.760490 7.919216 5.662191 4.850981 47 H 5.860313 9.694044 11.456950 3.500608 8.949389 48 H 4.858365 7.631595 9.777212 3.503032 7.247722 11 12 13 14 15 11 C 0.000000 12 C 2.561790 0.000000 13 C 2.542447 2.545367 0.000000 14 C 1.539858 3.929699 3.093137 0.000000 15 C 1.512422 2.930451 3.899697 2.498698 0.000000 16 C 3.173367 3.119291 1.398376 3.839902 4.510931 17 C 3.592309 3.658166 1.400534 3.657277 4.951092 18 C 3.694242 4.478304 5.949682 4.304187 2.232181 19 C 4.456487 4.424433 2.458184 4.862036 5.851069 20 C 4.767943 4.825752 2.447598 4.712297 6.204232 21 C 4.944926 2.547248 3.673040 6.175042 5.471474 22 C 3.934341 4.637204 6.241533 4.770141 2.452507 23 C 5.093021 5.109062 2.804041 5.205357 6.557907 24 C 4.961051 5.589249 7.084268 5.363226 3.597394 25 C 5.687621 3.497952 4.295809 6.631010 6.185723 26 C 6.196034 6.734388 8.384537 6.639860 4.748967 27 C 5.242077 5.829148 7.095546 5.416589 4.135800 28 C 7.389661 7.857860 9.488496 7.720251 5.998499 29 C 6.607047 7.094578 8.366318 6.692492 5.524205 30 C 7.573939 8.022613 9.488050 7.750357 6.330337 31 C 8.950995 9.343647 10.788366 9.060375 7.743668 32 H 1.093214 2.831683 2.644790 2.154796 2.110887 33 H 2.803450 1.091842 3.480435 4.165965 2.591190 34 H 2.784397 1.089126 2.836630 4.261165 3.154191 35 H 2.175345 4.212557 3.564581 1.090608 2.761796 36 H 2.180673 4.266410 2.721714 1.092647 3.453927 37 H 2.170910 4.724987 4.033901 1.093276 2.723015 38 H 3.238737 2.426429 2.755300 3.804930 3.775371 39 H 3.785317 3.892035 2.134463 3.674785 4.984345 40 H 5.163795 5.107257 3.433476 5.634361 6.486521 41 H 5.652586 5.732966 3.432497 5.420548 7.063875 42 H 5.135754 2.885386 3.972786 6.451131 5.657289 43 H 4.968429 5.522438 7.245844 5.806606 3.512131 44 H 6.536995 4.481891 5.097896 7.350295 7.023095 45 H 6.383494 6.918214 8.654572 6.942719 4.880427 46 H 4.589883 5.226275 6.249859 4.661480 3.728001 47 H 8.328824 8.761824 10.472546 8.693094 6.894974 48 H 7.067747 7.518276 8.611092 7.022883 6.152539 16 17 18 19 20 16 C 0.000000 17 C 2.375815 0.000000 18 C 6.677296 6.869434 0.000000 19 C 1.387657 2.790941 8.039087 0.000000 20 C 2.762179 1.394849 8.204977 2.430292 0.000000 21 C 3.823131 4.352647 6.853301 4.590473 5.045786 22 C 6.700504 7.350621 1.374846 8.052253 8.614838 23 C 2.371385 2.391873 8.694291 1.389711 1.388710 24 C 7.951174 7.849382 1.474351 9.306543 9.220488 25 C 4.969113 4.412021 7.279366 5.653829 5.155872 26 C 9.168882 9.212212 2.517452 10.537572 10.579542 27 C 8.149942 7.629348 2.490729 9.457978 9.005480 28 C 10.365258 10.207858 3.789898 11.727448 11.589202 29 C 9.472244 8.799210 3.772881 10.763842 10.165956 30 C 10.509368 10.030528 4.287148 11.838341 11.409279 31 C 11.856315 11.249686 5.718923 13.171392 12.619489 32 H 2.750754 3.869384 4.322494 3.982527 4.837481 33 H 4.150491 4.513248 3.648974 5.485949 5.770972 34 H 2.900220 4.133213 4.820582 4.177286 5.127662 35 H 4.573848 3.870441 4.127100 5.596017 5.021406 36 H 3.376926 3.034347 5.371515 4.162394 3.876670 37 H 4.553675 4.659246 4.313391 5.518146 5.604986 38 H 4.047099 2.926643 4.968926 5.108078 4.251315 39 H 3.356557 1.083096 6.670812 3.873991 2.149843 40 H 2.155588 3.873874 8.684143 1.082992 3.416211 41 H 3.845912 2.168242 8.977516 3.405382 1.083821 42 H 3.748240 4.834574 7.128145 4.441422 5.405449 43 H 7.621931 8.392098 2.219163 8.961894 9.642484 44 H 5.859474 4.971603 7.983285 6.443975 5.625878 45 H 9.294420 9.604688 2.749427 10.664204 10.945209 46 H 7.388169 6.670527 2.679425 8.652470 8.035994 47 H 11.296407 11.237637 4.664179 12.666810 12.617377 48 H 9.808150 8.877926 4.639729 11.046445 10.213057 21 22 23 24 25 21 C 0.000000 22 C 6.937461 0.000000 23 C 5.127633 8.896787 0.000000 24 C 7.826354 2.544950 9.849896 0.000000 25 C 2.098188 7.726169 5.710779 7.947738 0.000000 26 C 8.882944 3.036197 11.155689 1.407028 9.076642 27 C 7.963782 3.786439 9.810692 1.406518 7.726027 28 C 9.907762 4.422309 12.262451 2.431914 9.885078 29 C 9.089816 4.970768 11.047573 2.432182 8.656140 30 C 10.008362 5.234364 12.221115 2.812966 9.699694 31 C 11.227527 6.642430 13.494030 4.244756 10.766028 32 H 4.989258 4.228130 4.856627 5.705297 6.083768 33 H 3.206479 3.877711 6.150930 4.663604 3.883810 34 H 2.655847 4.667400 5.118034 6.074431 4.152281 35 H 6.452188 4.888552 5.755571 4.936180 6.579562 36 H 6.208427 5.794840 4.347409 6.428243 6.650632 37 H 7.054271 4.630273 5.960397 5.384342 7.646297 38 H 3.705937 5.724329 5.156537 5.648103 3.174542 39 H 4.727055 7.342004 3.377062 7.482046 4.343039 40 H 5.102096 8.546057 2.165085 10.015864 6.400884 41 H 5.826479 9.489478 2.146697 9.898006 5.621407 42 H 1.080741 7.006019 5.211956 8.218135 3.157039 43 H 7.683769 1.079848 9.869496 2.952135 8.540600 44 H 3.142906 8.543931 6.312425 8.509374 1.081136 45 H 9.054373 2.738821 11.399559 2.167355 9.475617 46 H 7.351025 4.052269 8.907440 2.149962 7.005944 47 H 10.766100 5.081052 13.252130 3.414212 10.803734 48 H 9.398755 5.911820 11.198844 3.414645 8.734942 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387631 2.794266 0.000000 29 C 2.794204 1.388662 2.431040 0.000000 30 C 2.418777 2.418689 1.406529 1.405285 0.000000 31 C 3.727536 3.728557 2.459430 2.459759 1.431791 32 H 6.830660 6.159639 8.100864 7.541719 8.419535 33 H 5.756002 4.956603 6.852627 6.194116 7.048607 34 H 7.113064 6.519362 8.327479 7.825051 8.649684 35 H 6.272745 4.735835 7.218685 5.925614 7.076633 36 H 7.722006 6.406819 8.787174 7.651806 8.763726 37 H 6.541561 5.591874 7.647225 6.848874 7.788416 38 H 6.981483 5.285695 7.830900 6.358470 7.566018 39 H 8.874373 7.082738 9.762443 8.160136 9.451147 40 H 11.187758 10.276462 12.426646 11.609816 12.627907 41 H 11.282108 9.553905 12.219907 10.637490 11.933249 42 H 9.206545 8.518012 10.312302 9.700698 10.544465 43 H 2.926440 4.329746 4.265295 5.332282 5.312735 44 H 9.635728 8.136921 10.330897 8.943034 10.018530 45 H 1.084476 3.408610 2.132305 3.878576 3.394351 46 H 3.397648 1.083209 3.877424 2.148192 3.403058 47 H 2.148678 3.878666 1.084408 3.413522 2.161649 48 H 3.878729 2.149901 3.413660 1.084531 2.160350 31 32 33 34 35 31 C 0.000000 32 H 9.822731 0.000000 33 H 8.365479 3.259971 0.000000 34 H 10.009862 2.627021 1.778490 0.000000 35 H 8.322060 3.063833 4.282950 4.771079 0.000000 36 H 10.047577 2.501520 4.735041 4.552672 1.775560 37 H 9.103089 2.479601 4.867980 4.902381 1.773858 38 H 8.731155 4.050843 2.616803 3.475219 3.507105 39 H 10.601452 4.329881 4.555415 4.594002 3.571345 40 H 13.987793 4.506638 6.160464 4.657155 6.463653 41 H 13.081211 5.816663 6.625999 6.127281 5.583822 42 H 11.810271 4.953086 3.588866 2.556698 6.884513 43 H 6.650304 5.161607 4.726580 5.457682 5.941177 44 H 10.985972 7.016795 4.780191 5.204826 7.179967 45 H 4.589772 6.863795 5.958924 7.136100 6.734714 46 H 4.605096 5.593470 4.472077 6.013981 3.882042 47 H 2.681182 8.978278 7.739000 9.166280 8.236706 48 H 2.681820 8.068883 6.681937 8.343917 6.141921 36 37 38 39 40 36 H 0.000000 37 H 1.771605 0.000000 38 H 4.012353 4.838614 0.000000 39 H 3.190906 4.733190 2.438766 0.000000 40 H 4.962529 6.160462 6.085477 4.956896 0.000000 41 H 4.546725 6.312833 4.799294 2.500448 4.304019 42 H 6.470028 7.229871 4.534130 5.385885 4.736735 43 H 6.826061 5.584726 6.724655 8.404865 9.387600 44 H 7.341139 8.396606 3.701354 4.739076 7.226067 45 H 8.029032 6.749744 7.509672 9.378276 11.225372 46 H 5.580560 4.983371 4.376108 6.067243 9.523950 47 H 9.771110 8.559307 8.860487 10.818963 13.327810 48 H 7.899298 7.263688 6.438993 8.132570 11.950761 41 42 43 44 45 41 H 0.000000 42 H 6.275326 0.000000 43 H 10.536039 7.680827 0.000000 44 H 5.906705 4.172818 9.359840 0.000000 45 H 11.718460 9.255563 2.263868 10.117080 0.000000 46 H 8.537933 7.969696 4.802175 7.392877 4.302014 47 H 13.269775 11.123229 4.713288 11.255998 2.454415 48 H 10.581376 10.099597 6.353574 8.902077 4.963079 46 47 48 46 H 0.000000 47 H 4.961829 0.000000 48 H 2.479818 4.309486 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691531 0.0621915 0.0589791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0457896604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= -0.000012 -0.000043 -0.000037 Rot= 1.000000 -0.000033 -0.000002 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1645 1003. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3408 3192. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44044686 A.U. after 7 cycles NFock= 7 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 0.000006519 -0.000004055 -0.000003314 2 9 0.000005533 -0.000002463 -0.000002811 3 9 -0.000017075 -0.000001023 -0.000004566 4 8 -0.000005860 0.000015285 0.000000266 5 7 -0.000004629 0.000029799 0.000042219 6 7 -0.000018518 0.000004699 0.000016694 7 7 0.000000430 0.000004669 -0.000004839 8 7 -0.000006261 -0.000014326 -0.000006560 9 7 -0.000014000 0.000003276 0.000004834 10 6 -0.000011445 -0.000017603 0.000007230 11 6 0.000003535 0.000014599 -0.000006162 12 6 -0.000011922 -0.000008238 -0.000025314 13 6 0.000001904 -0.000004359 0.000009705 14 6 -0.000003344 0.000003780 0.000007171 15 6 0.000003143 -0.000001098 -0.000022475 16 6 0.000021753 0.000001116 -0.000003377 17 6 0.000001140 0.000003412 -0.000002755 18 6 0.000024762 0.000001018 0.000006923 19 6 -0.000029819 -0.000000942 -0.000024291 20 6 -0.000004542 0.000000858 -0.000004000 21 6 0.000002783 -0.000027699 0.000003346 22 6 -0.000006596 -0.000003732 -0.000008043 23 6 0.000025745 -0.000001893 0.000024929 24 6 -0.000005264 -0.000006735 -0.000005860 25 6 0.000020925 0.000003768 -0.000008001 26 6 -0.000005319 0.000007959 -0.000011757 27 6 0.000000737 -0.000009440 0.000016011 28 6 -0.000008745 0.000001667 -0.000013879 29 6 0.000006138 0.000003287 0.000002444 30 6 -0.000004613 0.000002225 0.000005837 31 6 0.000025043 0.000000881 -0.000010301 32 1 -0.000003850 -0.000006877 0.000005649 33 1 0.000001708 0.000001631 -0.000005001 34 1 0.000001886 0.000000335 0.000006159 35 1 -0.000000633 0.000000200 -0.000000871 36 1 -0.000003329 -0.000000494 -0.000006742 37 1 0.000002858 -0.000003026 -0.000005502 38 1 0.000005781 -0.000001294 0.000003558 39 1 -0.000002605 0.000003828 0.000000957 40 1 0.000004867 -0.000000879 0.000001795 41 1 0.000002554 0.000002394 0.000002388 42 1 0.000000247 0.000001177 0.000010659 43 1 0.000001771 -0.000004545 -0.000000629 44 1 -0.000002979 0.000003698 0.000004440 45 1 0.000001071 -0.000000104 0.000006773 46 1 -0.000002402 0.000002982 -0.000003352 47 1 0.000000335 -0.000000357 -0.000000549 48 1 0.000000578 0.000002637 0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042219 RMS 0.000010126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023791 RMS 0.000005558 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= -7.70D-08 DEPred=-7.57D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.76D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00115 0.00240 0.00373 0.00574 0.00660 Eigenvalues --- 0.00752 0.00962 0.01178 0.01454 0.01574 Eigenvalues --- 0.01609 0.01721 0.01746 0.01906 0.02001 Eigenvalues --- 0.02017 0.02082 0.02087 0.02108 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 --- 0.02357 0.02430 0.02441 0.02784 0.02891 Eigenvalues --- 0.03706 0.03800 0.04821 0.04916 0.05274 Eigenvalues --- 0.05519 0.05625 0.05642 0.05814 0.06443 Eigenvalues --- 0.06792 0.07831 0.08180 0.09380 0.12860 Eigenvalues --- 0.14618 0.15924 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16024 0.16105 0.16118 0.16229 0.17084 Eigenvalues --- 0.17830 0.19010 0.19386 0.21934 0.22218 Eigenvalues --- 0.22560 0.22818 0.23486 0.23658 0.24091 Eigenvalues --- 0.24329 0.24613 0.24679 0.24967 0.24991 Eigenvalues --- 0.25002 0.25306 0.25642 0.25706 0.26044 Eigenvalues --- 0.26726 0.27374 0.27927 0.28529 0.29496 Eigenvalues --- 0.30956 0.31921 0.33103 0.33197 0.34422 Eigenvalues --- 0.34522 0.34646 0.34701 0.34857 0.35107 Eigenvalues --- 0.35268 0.35432 0.35438 0.35522 0.35576 Eigenvalues --- 0.35630 0.35675 0.35712 0.35917 0.36043 Eigenvalues --- 0.36786 0.39892 0.40962 0.41167 0.41781 Eigenvalues --- 0.42322 0.42702 0.43472 0.44868 0.45452 Eigenvalues --- 0.45642 0.46158 0.46427 0.46947 0.46983 Eigenvalues --- 0.47140 0.47887 0.48136 0.48963 0.51266 Eigenvalues --- 0.52119 0.52464 0.53962 0.54791 0.60565 Eigenvalues --- 0.61339 0.65974 1.26806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.48007550D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.60187 -1.04613 -0.65928 -0.09846 0.20200 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00189407 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000283 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 3.33964 0.00000 0.00022 -0.00005 0.00017 3.33981 R2 3.25894 -0.00000 -0.00011 0.00004 -0.00007 3.25887 R3 2.57410 -0.00000 0.00001 0.00001 0.00001 2.57412 R4 2.54840 0.00002 -0.00001 0.00001 0.00000 2.54841 R5 2.67404 0.00000 -0.00008 0.00001 -0.00007 2.67397 R6 1.84874 -0.00000 -0.00005 0.00002 -0.00003 1.84872 R7 2.57493 0.00001 -0.00009 0.00004 -0.00006 2.57487 R8 2.75550 -0.00000 -0.00003 0.00002 -0.00001 2.75549 R9 2.54648 -0.00002 0.00003 -0.00002 0.00001 2.54649 R10 2.45553 -0.00001 -0.00001 -0.00003 -0.00003 2.45550 R11 2.61694 0.00001 0.00009 -0.00001 0.00009 2.61703 R12 2.50787 -0.00001 -0.00002 -0.00001 -0.00003 2.50784 R13 2.50839 0.00001 0.00005 -0.00003 0.00002 2.50841 R14 2.56791 0.00001 0.00009 -0.00003 0.00007 2.56798 R15 2.20022 -0.00001 0.00004 -0.00003 0.00002 2.20024 R16 2.97137 -0.00000 0.00002 -0.00002 0.00000 2.97137 R17 2.93939 -0.00000 -0.00003 0.00003 0.00000 2.93939 R18 2.91501 -0.00001 -0.00001 0.00001 -0.00000 2.91501 R19 2.90991 -0.00000 -0.00007 0.00003 -0.00004 2.90987 R20 2.85806 0.00000 -0.00006 0.00002 -0.00004 2.85802 R21 2.06587 0.00001 -0.00003 0.00002 -0.00000 2.06587 R22 2.06328 0.00000 -0.00001 0.00001 0.00000 2.06328 R23 2.05815 0.00000 -0.00003 0.00002 -0.00001 2.05814 R24 2.64255 -0.00001 -0.00010 0.00001 -0.00009 2.64246 R25 2.64663 0.00000 0.00008 -0.00001 0.00007 2.64669 R26 2.06095 -0.00000 0.00003 -0.00001 0.00002 2.06097 R27 2.06480 0.00001 -0.00001 0.00001 0.00000 2.06481 R28 2.06599 0.00000 0.00000 0.00000 0.00001 2.06600 R29 2.62229 0.00002 0.00002 0.00002 0.00004 2.62233 R30 2.63588 0.00000 -0.00005 0.00002 -0.00003 2.63585 R31 2.04675 -0.00000 -0.00001 -0.00000 -0.00001 2.04675 R32 2.59808 -0.00001 -0.00001 -0.00001 -0.00002 2.59807 R33 2.78612 -0.00001 -0.00003 0.00001 -0.00003 2.78609 R34 2.62617 -0.00002 -0.00002 -0.00002 -0.00004 2.62613 R35 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04655 R36 2.62428 0.00000 0.00006 -0.00001 0.00005 2.62433 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00001 -0.00002 0.00002 -0.00000 2.04230 R39 2.04062 0.00000 -0.00002 0.00001 -0.00001 2.04061 R40 2.65890 -0.00001 0.00005 -0.00003 0.00002 2.65892 R41 2.65793 -0.00001 -0.00003 0.00001 -0.00002 2.65791 R42 2.04305 0.00000 -0.00001 0.00000 -0.00000 2.04305 R43 2.62224 0.00000 0.00007 -0.00003 0.00004 2.62228 R44 2.04936 0.00001 -0.00006 0.00004 -0.00002 2.04934 R45 2.62419 0.00001 0.00001 -0.00000 0.00001 2.62420 R46 2.04697 0.00000 0.00000 -0.00000 0.00000 2.04697 R47 2.65795 -0.00001 -0.00002 -0.00000 -0.00002 2.65793 R48 2.04923 0.00000 -0.00004 0.00002 -0.00002 2.04921 R49 2.65560 -0.00001 0.00002 -0.00002 0.00001 2.65561 R50 2.04947 -0.00000 -0.00004 0.00002 -0.00002 2.04944 R51 2.70569 0.00001 -0.00004 0.00003 -0.00001 2.70569 A1 1.55726 0.00001 -0.00006 0.00003 -0.00003 1.55723 A2 1.87661 0.00000 -0.00001 0.00002 0.00002 1.87663 A3 2.10100 -0.00002 -0.00003 -0.00003 -0.00006 2.10093 A4 1.90632 0.00001 -0.00000 0.00003 0.00003 1.90635 A5 2.27571 0.00001 0.00004 -0.00001 0.00004 2.27575 A6 1.96325 0.00001 -0.00005 0.00006 0.00002 1.96327 A7 1.79247 0.00000 0.00003 -0.00002 0.00001 1.79248 A8 1.79268 0.00001 -0.00008 0.00005 -0.00003 1.79266 A9 1.87045 0.00001 0.00009 -0.00005 0.00004 1.87049 A10 1.90417 -0.00001 0.00002 -0.00001 0.00001 1.90418 A11 1.93092 0.00000 -0.00007 0.00011 0.00004 1.93097 A12 1.91941 0.00000 -0.00007 0.00000 -0.00007 1.91935 A13 1.90958 -0.00001 -0.00000 -0.00004 -0.00004 1.90954 A14 1.92846 0.00000 0.00002 -0.00002 0.00000 1.92846 A15 1.94473 -0.00000 0.00009 -0.00004 0.00005 1.94478 A16 1.97886 0.00000 -0.00003 0.00003 -0.00001 1.97885 A17 1.85199 0.00000 -0.00009 0.00004 -0.00005 1.85194 A18 1.91800 0.00000 -0.00005 0.00004 -0.00001 1.91799 A19 1.89637 -0.00000 -0.00006 0.00001 -0.00005 1.89632 A20 1.86956 -0.00000 0.00014 -0.00008 0.00006 1.86962 A21 1.95464 -0.00000 -0.00015 0.00013 -0.00002 1.95461 A22 1.88974 -0.00000 -0.00002 -0.00001 -0.00003 1.88971 A23 1.87333 0.00000 0.00017 -0.00011 0.00006 1.87339 A24 1.89601 0.00000 -0.00003 0.00003 -0.00000 1.89600 A25 1.94202 0.00000 0.00010 -0.00007 0.00003 1.94205 A26 1.90704 0.00000 -0.00007 0.00002 -0.00004 1.90700 A27 2.14624 -0.00001 0.00021 -0.00012 0.00009 2.14633 A28 2.10937 0.00001 -0.00013 0.00010 -0.00004 2.10933 A29 2.02756 0.00000 -0.00008 0.00002 -0.00005 2.02750 A30 1.92709 -0.00000 0.00014 -0.00006 0.00008 1.92716 A31 1.93234 0.00000 -0.00002 0.00003 0.00001 1.93235 A32 1.91824 0.00000 -0.00005 0.00004 -0.00001 1.91823 A33 1.89948 -0.00000 -0.00002 -0.00001 -0.00003 1.89945 A34 1.89599 -0.00000 -0.00005 0.00000 -0.00005 1.89595 A35 1.88988 -0.00000 -0.00000 -0.00000 -0.00001 1.88987 A36 1.97865 -0.00001 0.00002 -0.00004 -0.00002 1.97863 A37 2.10685 -0.00000 -0.00015 0.00004 -0.00011 2.10674 A38 2.19709 0.00001 0.00014 0.00000 0.00014 2.19723 A39 2.08119 -0.00001 0.00001 -0.00003 -0.00002 2.08117 A40 2.04044 0.00001 -0.00007 0.00004 -0.00003 2.04041 A41 2.16155 0.00000 0.00006 -0.00001 0.00005 2.16160 A42 2.13329 -0.00000 0.00004 -0.00002 0.00002 2.13331 A43 2.05839 0.00000 0.00009 -0.00003 0.00006 2.05845 A44 2.09148 -0.00000 -0.00013 0.00005 -0.00008 2.09140 A45 1.99844 -0.00001 -0.00002 -0.00003 -0.00004 1.99840 A46 2.07645 -0.00000 -0.00002 0.00001 -0.00001 2.07644 A47 2.20828 0.00001 0.00004 0.00001 0.00005 2.20834 A48 2.04658 -0.00000 0.00002 -0.00001 0.00000 2.04658 A49 2.11188 -0.00000 -0.00002 -0.00001 -0.00003 2.11185 A50 2.12473 0.00001 0.00000 0.00003 0.00003 2.12476 A51 2.06774 0.00000 0.00001 0.00001 0.00001 2.06775 A52 2.12104 -0.00000 -0.00001 -0.00000 -0.00002 2.12103 A53 2.09440 0.00000 0.00001 -0.00000 0.00001 2.09441 A54 1.92969 -0.00001 0.00003 -0.00004 -0.00001 1.92968 A55 2.14367 0.00001 -0.00010 0.00006 -0.00004 2.14363 A56 2.20981 0.00000 0.00007 -0.00002 0.00005 2.20987 A57 1.92715 -0.00000 0.00010 -0.00003 0.00008 1.92723 A58 2.10464 -0.00000 -0.00018 0.00005 -0.00013 2.10452 A59 2.25139 0.00000 0.00008 -0.00003 0.00005 2.25144 A60 2.06886 0.00000 0.00005 -0.00001 0.00004 2.06890 A61 2.08468 -0.00000 -0.00000 -0.00000 -0.00000 2.08468 A62 2.12964 0.00000 -0.00005 0.00002 -0.00004 2.12961 A63 2.12520 0.00000 0.00010 -0.00003 0.00007 2.12526 A64 2.08829 0.00000 -0.00005 0.00003 -0.00001 2.08827 A65 2.06970 -0.00001 -0.00005 -0.00000 -0.00005 2.06965 A66 2.00359 -0.00001 0.00001 -0.00001 0.00000 2.00359 A67 2.12302 0.00001 -0.00000 0.00002 0.00002 2.12303 A68 2.15657 0.00000 -0.00001 -0.00000 -0.00002 2.15655 A69 2.11119 0.00000 0.00002 -0.00001 0.00002 2.11121 A70 2.10035 0.00000 0.00007 -0.00001 0.00007 2.10042 A71 2.07162 -0.00000 -0.00009 0.00001 -0.00008 2.07154 A72 2.11093 0.00000 0.00008 -0.00001 0.00006 2.11099 A73 2.07448 -0.00000 -0.00002 0.00001 -0.00001 2.07447 A74 2.09777 -0.00000 -0.00005 0.00001 -0.00005 2.09773 A75 2.09289 0.00001 -0.00003 0.00004 0.00000 2.09289 A76 2.09847 -0.00000 -0.00000 -0.00002 -0.00002 2.09845 A77 2.09183 -0.00000 0.00003 -0.00002 0.00002 2.09184 A78 2.09303 0.00000 -0.00005 0.00002 -0.00003 2.09300 A79 2.09879 -0.00000 0.00003 -0.00001 0.00002 2.09881 A80 2.09137 -0.00000 0.00002 -0.00001 0.00001 2.09138 A81 2.08863 -0.00001 0.00004 -0.00004 0.00000 2.08863 A82 2.09629 0.00001 -0.00003 0.00003 -0.00000 2.09628 A83 2.09827 0.00000 -0.00001 0.00001 0.00000 2.09827 A84 3.14097 0.00000 0.00023 -0.00021 0.00002 3.14099 A85 3.14130 -0.00001 0.00010 -0.00027 -0.00017 3.14113 D1 0.00651 0.00000 -0.00010 0.00017 0.00007 0.00659 D2 3.11331 0.00000 -0.00009 0.00021 0.00012 3.11343 D3 -0.00366 -0.00000 0.00018 -0.00026 -0.00008 -0.00374 D4 3.13404 0.00000 0.00038 -0.00005 0.00033 3.13437 D5 -2.79565 0.00000 0.00018 0.00013 0.00031 -2.79534 D6 -0.71808 0.00000 0.00017 0.00010 0.00026 -0.71782 D7 1.40692 0.00000 0.00017 0.00014 0.00030 1.40723 D8 3.12239 -0.00000 0.00019 0.00004 0.00023 3.12263 D9 -0.00179 0.00000 -0.00033 0.00034 0.00001 -0.00179 D10 -0.98930 0.00000 0.00009 -0.00030 -0.00021 -0.98951 D11 1.10077 -0.00000 -0.00006 -0.00019 -0.00025 1.10052 D12 -3.12565 -0.00000 -0.00006 -0.00022 -0.00028 -3.12593 D13 2.13072 -0.00001 0.00074 -0.00067 0.00007 2.13078 D14 -2.06240 -0.00001 0.00059 -0.00056 0.00003 -2.06237 D15 -0.00564 -0.00001 0.00059 -0.00059 0.00000 -0.00564 D16 -0.00302 0.00000 0.00013 0.00007 0.00020 -0.00282 D17 -3.13871 0.00000 0.00004 -0.00011 -0.00008 -3.13878 D18 -3.12490 0.00001 -0.00047 0.00041 -0.00006 -3.12496 D19 0.02260 0.00001 -0.00056 0.00022 -0.00033 0.02227 D20 -0.00744 0.00000 -0.00001 -0.00004 -0.00005 -0.00750 D21 -3.11212 -0.00000 -0.00001 -0.00007 -0.00009 -3.11221 D22 0.00462 -0.00000 0.00016 -0.00017 -0.00001 0.00461 D23 -3.13386 -0.00000 -0.00006 -0.00004 -0.00010 -3.13396 D24 0.00613 -0.00000 0.00044 -0.00066 -0.00021 0.00592 D25 -3.14000 0.00000 0.00003 0.00006 0.00009 -3.13991 D26 0.00628 -0.00001 0.00013 -0.00044 -0.00030 0.00598 D27 -3.14149 -0.00000 0.00023 -0.00024 -0.00002 -3.14151 D28 -0.00790 0.00001 -0.00037 0.00070 0.00033 -0.00758 D29 3.13833 0.00000 0.00005 -0.00003 0.00002 3.13835 D30 -0.92066 -0.00001 -0.00010 -0.00015 -0.00025 -0.92090 D31 1.25405 -0.00000 -0.00011 -0.00012 -0.00022 1.25383 D32 -2.98186 -0.00000 -0.00002 -0.00017 -0.00018 -2.98204 D33 -2.98836 0.00000 -0.00013 -0.00012 -0.00025 -2.98861 D34 -0.81365 0.00000 -0.00015 -0.00008 -0.00023 -0.81388 D35 1.23362 0.00000 -0.00006 -0.00013 -0.00019 1.23344 D36 1.17365 -0.00000 -0.00012 -0.00007 -0.00019 1.17346 D37 -2.93482 0.00000 -0.00013 -0.00004 -0.00017 -2.93499 D38 -0.88755 0.00000 -0.00004 -0.00009 -0.00013 -0.88768 D39 1.15109 -0.00001 0.00005 -0.00011 -0.00006 1.15103 D40 -0.93530 -0.00000 0.00019 -0.00020 -0.00001 -0.93531 D41 -3.03536 -0.00000 0.00024 -0.00021 0.00003 -3.03534 D42 -3.08527 -0.00000 0.00013 -0.00017 -0.00004 -3.08531 D43 1.11152 0.00000 0.00028 -0.00026 0.00001 1.11154 D44 -0.98854 0.00000 0.00032 -0.00027 0.00005 -0.98849 D45 -0.97541 -0.00001 0.00011 -0.00023 -0.00012 -0.97553 D46 -3.06180 -0.00000 0.00025 -0.00032 -0.00007 -3.06187 D47 1.12132 -0.00000 0.00029 -0.00033 -0.00004 1.12129 D48 -3.09884 0.00000 0.00008 -0.00022 -0.00014 -3.09897 D49 0.04810 0.00000 0.00029 -0.00034 -0.00006 0.04805 D50 1.12753 -0.00000 0.00001 -0.00020 -0.00019 1.12733 D51 -2.00872 -0.00000 0.00021 -0.00032 -0.00011 -2.00883 D52 -0.98818 -0.00001 0.00008 -0.00017 -0.00009 -0.98827 D53 2.15875 -0.00001 0.00028 -0.00029 -0.00001 2.15875 D54 1.12778 0.00000 -0.00040 0.00018 -0.00021 1.12756 D55 -0.97701 0.00000 -0.00045 0.00021 -0.00023 -0.97725 D56 -3.06407 0.00000 -0.00040 0.00017 -0.00023 -3.06430 D57 -1.08070 -0.00000 -0.00039 0.00015 -0.00024 -1.08094 D58 3.09769 -0.00000 -0.00044 0.00018 -0.00026 3.09744 D59 1.01063 -0.00000 -0.00039 0.00014 -0.00025 1.01038 D60 -3.12109 0.00000 -0.00049 0.00021 -0.00028 -3.12137 D61 1.05730 0.00000 -0.00054 0.00024 -0.00030 1.05700 D62 -1.02976 -0.00000 -0.00050 0.00020 -0.00029 -1.03005 D63 1.96307 0.00000 0.00013 0.00014 0.00027 1.96334 D64 -1.21795 0.00000 0.00014 0.00018 0.00031 -1.21763 D65 -2.13102 0.00000 0.00020 0.00013 0.00033 -2.13069 D66 0.97115 0.00000 0.00020 0.00017 0.00037 0.97152 D67 -0.07392 -0.00000 0.00018 0.00012 0.00030 -0.07362 D68 3.02825 0.00000 0.00018 0.00016 0.00034 3.02859 D69 -0.00066 -0.00000 0.00005 0.00000 0.00005 -0.00061 D70 -3.14131 0.00000 0.00011 -0.00007 0.00004 -3.14127 D71 3.13582 -0.00000 -0.00014 0.00012 -0.00003 3.13579 D72 -0.00483 -0.00000 -0.00008 0.00005 -0.00003 -0.00486 D73 3.14095 -0.00000 -0.00011 0.00006 -0.00006 3.14089 D74 0.00702 -0.00000 -0.00012 0.00004 -0.00008 0.00694 D75 0.00436 0.00000 0.00008 -0.00006 0.00002 0.00437 D76 -3.12958 -0.00000 0.00007 -0.00007 -0.00000 -3.12958 D77 -3.13879 0.00000 0.00010 -0.00008 0.00002 -3.13876 D78 0.00295 0.00000 0.00010 -0.00007 0.00004 0.00298 D79 0.00188 0.00000 0.00004 -0.00001 0.00003 0.00191 D80 -3.13957 0.00000 0.00004 0.00000 0.00004 -3.13953 D81 -0.00106 0.00000 -0.00003 0.00003 0.00000 -0.00106 D82 -3.14145 -0.00000 -0.00001 0.00001 0.00000 -3.14144 D83 3.13273 0.00000 -0.00002 0.00004 0.00002 3.13276 D84 -0.00765 0.00000 0.00000 0.00002 0.00002 -0.00763 D85 0.00042 0.00000 -0.00023 0.00030 0.00007 0.00049 D86 -3.13687 -0.00000 -0.00046 0.00007 -0.00038 -3.13725 D87 3.13862 0.00000 0.00001 0.00016 0.00017 3.13879 D88 0.00134 -0.00000 -0.00022 -0.00007 -0.00028 0.00105 D89 -3.06255 -0.00001 -0.00292 -0.00046 -0.00338 -3.06593 D90 0.07969 -0.00001 -0.00298 -0.00038 -0.00335 0.07633 D91 0.08257 -0.00001 -0.00317 -0.00031 -0.00348 0.07909 D92 -3.05838 -0.00001 -0.00323 -0.00023 -0.00346 -3.06184 D93 -3.14142 0.00000 0.00000 0.00001 0.00001 -3.14142 D94 0.00179 -0.00000 0.00001 -0.00002 -0.00001 0.00178 D95 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00002 D96 -3.13995 0.00000 0.00001 -0.00003 -0.00002 -3.13997 D97 3.14105 -0.00000 -0.00001 -0.00002 -0.00002 3.14103 D98 -0.00217 -0.00000 -0.00002 0.00001 -0.00001 -0.00218 D99 -0.00173 -0.00000 -0.00003 0.00000 -0.00002 -0.00175 D100 3.13823 0.00000 -0.00004 0.00003 -0.00000 3.13823 D101 -3.13739 -0.00000 -0.00020 0.00002 -0.00019 -3.13758 D102 0.01014 -0.00000 -0.00044 -0.00000 -0.00045 0.00969 D103 0.00356 -0.00000 -0.00015 -0.00006 -0.00021 0.00335 D104 -3.13209 -0.00000 -0.00039 -0.00008 -0.00047 -3.13256 D105 3.13819 0.00000 0.00016 -0.00002 0.00015 3.13834 D106 -0.00143 -0.00000 0.00017 -0.00004 0.00013 -0.00130 D107 -0.00278 0.00000 0.00011 0.00006 0.00017 -0.00261 D108 3.14079 0.00000 0.00012 0.00004 0.00016 3.14094 D109 -0.00197 0.00000 0.00008 0.00003 0.00011 -0.00186 D110 -3.14065 0.00000 -0.00001 0.00000 -0.00001 -3.14066 D111 3.13378 0.00000 0.00031 0.00004 0.00036 3.13414 D112 -0.00491 0.00000 0.00022 0.00002 0.00024 -0.00466 D113 0.00041 -0.00000 -0.00000 -0.00002 -0.00002 0.00039 D114 -3.14012 -0.00000 -0.00004 -0.00002 -0.00006 -3.14018 D115 3.14001 0.00000 -0.00001 0.00000 -0.00000 3.14000 D116 -0.00052 -0.00000 -0.00005 0.00000 -0.00005 -0.00057 D117 -0.00047 0.00000 0.00004 0.00001 0.00005 -0.00042 D118 -3.14109 0.00000 -0.00001 -0.00001 -0.00002 -3.14111 D119 3.13823 0.00000 0.00013 0.00004 0.00017 3.13840 D120 -0.00240 0.00000 0.00009 0.00001 0.00010 -0.00229 D121 0.00124 -0.00000 -0.00007 -0.00002 -0.00009 0.00115 D122 -3.14132 -0.00000 -0.00003 0.00000 -0.00003 -3.14135 D123 -3.14141 -0.00000 -0.00003 -0.00002 -0.00005 -3.14146 D124 -0.00079 0.00000 0.00001 0.00000 0.00001 -0.00077 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.012572 0.000006 NO RMS Displacement 0.001894 0.000004 NO Predicted change in Energy=-7.370841D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760197 -1.784060 2.574759 2 9 0 -3.576180 -1.120188 1.750452 3 9 0 -7.051384 -1.125680 -1.409459 4 8 0 -0.881714 0.263465 -1.286879 5 7 0 -2.114248 2.064081 0.702545 6 7 0 1.549395 -1.024410 0.243726 7 7 0 -1.794446 2.766881 -0.420122 8 7 0 -3.439922 3.818072 0.723541 9 7 0 8.659182 1.015454 -1.650932 10 6 0 -1.571334 -0.221128 -0.150292 11 6 0 -0.894213 -1.579893 0.259156 12 6 0 -1.434657 0.810199 1.006055 13 6 0 -3.057701 -0.468203 -0.480663 14 6 0 -0.816671 -2.551466 -0.932956 15 6 0 0.477709 -1.406194 0.871542 16 6 0 -3.986913 -0.901391 0.470251 17 6 0 -3.547769 -0.270415 -1.777701 18 6 0 2.663114 -0.995251 1.066315 19 6 0 -5.327347 -1.129611 0.193115 20 6 0 -4.885613 -0.485847 -2.108331 21 6 0 -3.095895 2.707689 1.364373 22 6 0 2.422522 -1.375648 2.365388 23 6 0 -5.753614 -0.912001 -1.111560 24 6 0 3.957397 -0.571949 0.501234 25 6 0 -2.620375 3.803917 -0.360337 26 6 0 5.142899 -0.605918 1.258325 27 6 0 4.021205 -0.119369 -0.828939 28 6 0 6.351414 -0.199062 0.711032 29 6 0 5.225185 0.289381 -1.387290 30 6 0 6.401838 0.253260 -0.619814 31 6 0 7.646658 0.673474 -1.188900 32 1 0 -1.536179 -2.019378 1.027170 33 1 0 -0.374959 1.023638 1.159691 34 1 0 -1.861485 0.425376 1.931209 35 1 0 -0.165081 -2.149475 -1.709666 36 1 0 -1.808749 -2.721596 -1.358069 37 1 0 -0.415109 -3.513511 -0.603595 38 1 0 -1.065377 1.221850 -1.356409 39 1 0 -2.850005 0.054180 -2.539836 40 1 0 -6.007880 -1.463398 0.966632 41 1 0 -5.252630 -0.329315 -3.116032 42 1 0 -3.515891 2.341379 2.290341 43 1 0 3.111471 -1.434969 3.194782 44 1 0 -2.623851 4.570864 -1.122327 45 1 0 5.128030 -0.957668 2.284053 46 1 0 3.111326 -0.091949 -1.416064 47 1 0 7.258093 -0.230983 1.305029 48 1 0 5.261155 0.637580 -2.413762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463673 0.000000 3 F 8.793648 4.697031 0.000000 4 O 4.669098 4.289524 6.325312 0.000000 5 N 5.155173 3.657174 6.245835 2.952823 0.000000 6 N 2.575581 5.343307 8.758806 3.148280 4.813686 7 N 6.017190 4.795338 6.615604 2.802042 1.362564 8 N 7.242368 5.045743 6.483289 4.818864 2.198713 9 N 9.385505 12.877674 15.857637 9.577407 11.077241 10 C 3.912122 2.905261 5.695144 1.415004 2.498853 11 C 2.853203 3.102941 6.395416 2.405899 3.868284 12 C 3.742779 2.977691 6.413264 2.421200 1.458143 13 C 5.063934 2.381550 4.152643 2.433154 2.950008 14 C 3.921669 4.106596 6.413390 2.837839 5.065752 15 C 1.767351 4.157920 7.872033 3.048701 4.334699 16 C 5.267173 1.362163 3.602026 3.753219 3.514948 17 C 6.308216 3.629157 3.625245 2.762930 3.695467 18 C 2.553178 6.277934 10.025864 4.437082 5.684631 19 C 6.569529 2.343495 2.353840 4.888220 4.558859 20 C 7.449285 4.123979 2.363975 4.155413 4.699321 21 C 6.042374 3.877160 6.167233 4.231544 1.347546 22 C 1.724518 6.035548 10.201316 5.190735 5.931194 23 C 7.535195 3.602176 1.348558 5.014765 5.039149 24 C 3.998850 7.656102 11.187074 5.226114 6.622239 25 C 7.160205 5.442040 6.710844 4.051693 2.100693 26 C 4.725366 8.748085 12.493508 6.597716 7.752674 27 C 4.999053 8.085491 11.133369 4.939118 6.690043 28 C 6.103065 10.024270 13.601107 7.518226 8.762951 29 C 6.319265 9.449674 12.357874 6.107780 7.834810 30 C 6.795887 10.347240 13.546742 7.314043 8.806329 31 C 8.223621 11.739213 14.809391 8.538785 10.039255 32 H 2.779163 2.343776 6.095354 3.315799 4.136929 33 H 3.342777 3.897795 7.469589 2.611583 2.077650 34 H 3.488406 2.315517 6.364031 3.367827 2.063701 35 H 4.398405 4.966633 6.968461 2.552369 5.231832 36 H 4.790155 3.918064 5.480403 3.126508 5.219403 37 H 3.804507 4.611063 7.098683 3.866542 5.975165 38 H 5.274684 4.630535 6.430085 0.978299 2.459425 39 H 6.524704 4.506998 4.507927 2.342620 3.885109 40 H 6.963890 2.577854 2.617013 5.859859 5.260535 41 H 8.405680 5.207555 2.604248 4.775153 5.491750 42 H 5.948535 3.503935 6.181321 4.904398 2.136023 43 H 2.456580 6.849077 11.161466 6.238228 6.764816 44 H 8.093534 6.445763 7.220534 4.649280 3.142263 45 H 4.454818 8.722065 12.728252 7.096460 8.005169 46 H 4.931300 7.470398 10.215152 4.010908 6.036853 47 H 6.800508 10.879823 14.592123 8.556806 9.668044 48 H 7.142010 9.926174 12.478636 6.256571 8.132825 6 7 8 9 10 6 N 0.000000 7 N 5.098613 0.000000 8 N 6.969444 2.262865 0.000000 9 N 7.635433 10.670555 12.644411 0.000000 10 C 3.246454 3.008452 4.535454 10.413670 0.000000 11 C 2.505997 4.490688 5.986177 10.082243 1.572382 12 C 3.584900 2.447862 3.626045 10.439698 1.555459 13 C 4.696748 3.473506 4.468596 11.868282 1.542555 14 C 3.052008 5.431745 7.084945 10.150379 2.571489 15 C 1.299394 4.923987 6.531669 8.897402 2.578198 16 C 5.542307 4.365306 4.757803 12.965240 2.585122 17 C 5.534958 3.760629 4.794118 12.275145 2.560700 18 C 1.384873 6.019383 7.780272 6.883255 4.473249 19 C 6.877733 5.295290 5.321963 14.269716 3.879549 20 C 6.872522 4.794330 5.351003 13.635417 3.858553 21 C 6.063261 2.209456 1.327392 12.253064 3.632694 22 C 2.321028 6.534710 8.002415 7.793852 4.859265 23 C 7.428552 5.448602 5.576231 14.551107 4.346586 24 C 2.463636 6.714193 8.604768 5.409108 5.578031 25 C 6.408168 1.327093 1.358915 11.690576 4.164804 26 C 3.757368 7.894284 9.670703 4.843230 6.871185 27 C 2.842455 6.505334 8.577999 4.845031 5.634484 28 C 4.894789 8.742504 10.583373 3.518482 7.969461 29 C 4.230566 7.506574 9.591213 3.519804 6.927010 30 C 5.091595 8.575387 10.553329 2.596102 8.001061 31 C 6.489363 9.700919 11.681533 1.164315 9.319357 32 H 3.335344 5.006958 6.147540 10.969404 2.149734 33 H 2.955779 2.747663 4.170503 9.461256 2.167213 34 H 4.072295 3.319021 3.931961 11.129438 2.198818 35 H 2.832127 5.337444 7.228879 9.374852 2.850915 36 H 4.089416 5.568063 7.054154 11.118853 2.787012 37 H 3.282203 6.432694 8.041324 10.195646 3.518824 38 H 3.800414 1.948151 4.087178 9.731208 1.947536 39 H 5.316605 3.600852 5.016424 11.583419 2.724098 40 H 7.604454 6.129549 5.877706 15.103611 4.740643 41 H 7.618312 5.367811 5.935406 14.053235 4.728557 42 H 6.416720 3.238986 2.154357 12.865618 4.037875 43 H 3.364130 7.402101 8.753412 7.762900 5.881462 44 H 7.112607 2.106030 2.154042 11.841757 5.001583 45 H 4.119953 8.312972 9.932407 5.643257 7.165892 46 H 2.462522 5.764669 7.923701 5.662174 4.852440 47 H 5.860470 9.690810 11.453406 3.500623 8.948566 48 H 4.858149 7.634791 9.780949 3.503039 7.248696 11 12 13 14 15 11 C 0.000000 12 C 2.561733 0.000000 13 C 2.542414 2.545371 0.000000 14 C 1.539837 3.929690 3.093019 0.000000 15 C 1.512401 2.930467 3.899668 2.498656 0.000000 16 C 3.173283 3.119398 1.398330 3.839554 4.510955 17 C 3.592336 3.658178 1.400569 3.657278 4.951056 18 C 3.694304 4.478282 5.949676 4.304392 2.232220 19 C 4.456433 4.424564 2.458197 4.861677 5.851105 20 C 4.767935 4.825788 2.447626 4.712173 6.204185 21 C 4.944924 2.547268 3.673133 6.175054 5.471523 22 C 3.934293 4.637192 6.241499 4.770115 2.452510 23 C 5.093008 5.109174 2.804093 5.205109 6.557920 24 C 4.961115 5.589224 7.084242 5.363498 3.597405 25 C 5.687602 3.497899 4.296130 6.631148 6.185540 26 C 6.196263 6.732998 8.384085 6.641034 4.749109 27 C 5.241986 5.830757 7.096048 5.415807 4.135689 28 C 7.389857 7.856752 9.488099 7.721265 5.998611 29 C 6.606966 7.095974 8.366726 6.691850 5.524113 30 C 7.573995 8.022736 9.488032 7.750576 6.330343 31 C 8.951034 9.343811 10.788342 9.060557 7.743660 32 H 1.093213 2.831477 2.644756 2.154740 2.110915 33 H 2.803383 1.091843 3.480439 4.166011 2.591169 34 H 2.784327 1.089121 2.836643 4.261064 3.154263 35 H 2.175389 4.212675 3.564319 1.090617 2.761935 36 H 2.180661 4.266451 2.721673 1.092650 3.453887 37 H 2.170889 4.724925 4.033894 1.093280 2.722854 38 H 3.238689 2.426326 2.755460 3.805139 3.775116 39 H 3.785455 3.892058 2.134528 3.675037 4.984363 40 H 5.163689 5.107364 3.433458 5.633913 6.486539 41 H 5.652578 5.732975 3.432517 5.420471 7.063795 42 H 5.135687 2.885384 3.972676 6.450997 5.657397 43 H 4.968340 5.522553 7.245841 5.806469 3.512118 44 H 6.536969 4.481829 5.098250 7.350466 7.022850 45 H 6.383947 6.915743 8.653868 6.944697 4.880763 46 H 4.589628 5.229388 6.250875 4.659590 3.727777 47 H 8.329075 8.759985 10.471894 8.694540 6.895116 48 H 7.067548 7.520561 8.611794 7.021593 6.152365 16 17 18 19 20 16 C 0.000000 17 C 2.375766 0.000000 18 C 6.677348 6.869417 0.000000 19 C 1.387678 2.790919 8.039154 0.000000 20 C 2.762141 1.394831 8.204947 2.430271 0.000000 21 C 3.823458 4.352692 6.853232 4.590871 5.045933 22 C 6.700547 7.350585 1.374838 8.052314 8.614798 23 C 2.371385 2.391888 8.694331 1.389689 1.388736 24 C 7.951199 7.849330 1.474337 9.306578 9.220416 25 C 4.969630 4.412387 7.278915 5.654529 5.156438 26 C 9.168524 9.211825 2.517494 10.537313 10.579217 27 C 8.150424 7.629701 2.490696 9.458361 9.005696 28 C 10.364953 10.207483 3.789947 11.727216 11.588866 29 C 9.472653 8.799462 3.772885 10.764160 10.166077 30 C 10.509407 10.030435 4.287175 11.838368 11.409142 31 C 11.856347 11.249570 5.718946 13.171404 12.619318 32 H 2.750664 3.869453 4.322549 3.982497 4.837540 33 H 4.150576 4.513266 3.648907 5.486064 5.771006 34 H 2.900371 4.133242 4.820604 4.177457 5.127725 35 H 4.573418 3.870151 4.127589 5.595506 5.020957 36 H 3.376433 3.034563 5.371728 4.161865 3.876669 37 H 4.553471 4.659372 4.313431 5.517953 5.605032 38 H 4.047247 2.926878 4.968579 5.108305 4.251566 39 H 3.356530 1.083091 6.670840 3.873965 2.149773 40 H 2.155586 3.873850 8.684195 1.082990 3.416209 41 H 3.845872 2.168213 8.977444 3.405365 1.083820 42 H 3.748353 4.834402 7.128215 4.441565 5.405336 43 H 7.621997 8.392094 2.219177 8.961969 9.642468 44 H 5.860019 4.972035 7.982719 6.444742 5.626553 45 H 9.293828 9.604148 2.749565 10.663793 10.944802 46 H 7.389072 6.671296 2.679376 8.653173 8.036506 47 H 11.295860 11.237056 4.664217 12.666379 12.616876 48 H 9.808809 8.878411 4.639708 11.046952 10.213338 21 22 23 24 25 21 C 0.000000 22 C 6.937478 0.000000 23 C 5.127950 8.896817 0.000000 24 C 7.826236 2.544964 9.849897 0.000000 25 C 2.098204 7.725819 5.711515 7.947175 0.000000 26 C 8.880820 3.036202 11.155449 1.407037 9.073871 27 C 7.965927 3.786523 9.810975 1.406507 7.728023 28 C 9.905943 4.422380 12.262212 2.431949 9.882544 29 C 9.091768 4.970899 11.047778 2.432221 8.657910 30 C 10.008405 5.234475 12.221075 2.813008 9.699218 31 C 11.227631 6.642549 13.493962 4.244795 10.765601 32 H 4.989147 4.228065 4.856666 5.705352 6.083701 33 H 3.206465 3.877651 6.151033 4.663557 3.883598 34 H 2.655942 4.667432 5.118172 6.074445 4.152305 35 H 6.452242 4.888821 5.755065 4.936749 6.579668 36 H 6.208509 5.794770 4.347110 6.428563 6.651055 37 H 7.054278 4.630061 5.960329 5.384444 7.646379 38 H 3.705857 5.724003 5.156824 5.647726 3.174468 39 H 4.726989 7.342014 3.377044 7.482036 4.343210 40 H 5.102531 8.546104 2.165080 10.015889 6.401612 41 H 5.826571 9.489401 2.146723 9.897882 5.621941 42 H 1.080738 7.006189 5.211987 8.218176 3.157065 43 H 7.683971 1.079844 9.869540 2.952218 8.540425 44 H 3.142917 8.543480 6.313267 8.508661 1.081134 45 H 9.050613 2.738813 11.399231 2.167396 9.471181 46 H 7.355162 4.052372 8.907995 2.149946 7.010330 47 H 10.763103 5.081079 13.251725 3.414225 10.799907 48 H 9.402125 5.911954 11.199200 3.414667 8.738465 26 27 28 29 30 26 C 0.000000 27 C 2.419008 0.000000 28 C 1.387650 2.794232 0.000000 29 C 2.794210 1.388669 2.431033 0.000000 30 C 2.418786 2.418677 1.406516 1.405289 0.000000 31 C 3.727542 3.728550 2.459414 2.459760 1.431787 32 H 6.830914 6.159521 8.101088 7.541620 8.419594 33 H 5.754297 4.958565 6.851305 6.195794 7.048766 34 H 7.111803 6.520829 8.326492 7.826355 8.649848 35 H 6.274248 4.735188 7.220014 5.925109 7.077100 36 H 7.723148 6.406241 8.788209 7.651344 8.764048 37 H 6.543110 5.590337 7.648506 6.847561 7.788427 38 H 6.979990 5.286815 7.829565 6.359374 7.565715 39 H 8.874022 7.083136 9.762089 8.160415 9.451070 40 H 11.187503 10.276821 12.426425 11.610122 12.627939 41 H 11.281778 9.553998 12.219542 10.637478 11.933026 42 H 9.204687 8.520153 10.310760 9.702684 10.544696 43 H 2.926412 4.329983 4.265408 5.332593 5.312982 44 H 9.632704 8.138866 10.328059 8.944757 10.017849 45 H 1.084466 3.408596 2.132263 3.878573 3.394316 46 H 3.397618 1.083211 3.877393 2.148172 3.403036 47 H 2.148675 3.878623 1.084397 3.413513 2.161639 48 H 3.878723 2.149910 3.413644 1.084519 2.160349 31 32 33 34 35 31 C 0.000000 32 H 9.822776 0.000000 33 H 8.365694 3.259745 0.000000 34 H 10.010067 2.626772 1.778460 0.000000 35 H 8.322470 3.063839 4.283211 4.771123 0.000000 36 H 10.047878 2.501354 4.735150 4.552534 1.775553 37 H 9.103050 2.479642 4.867906 4.902251 1.773839 38 H 8.730884 4.050761 2.616624 3.475139 3.507300 39 H 10.601344 4.330047 4.555458 4.594040 3.571287 40 H 13.987815 4.506538 6.160554 4.657302 6.463093 41 H 13.080942 5.816738 6.626006 6.127321 5.583367 42 H 11.810569 4.952884 3.588909 2.556776 6.884457 43 H 6.650573 5.161466 4.726683 5.457820 5.941374 44 H 10.985329 7.016742 4.779952 5.204841 7.180075 45 H 4.589718 6.864304 5.955892 7.133767 6.737004 46 H 4.605075 5.593182 4.475850 6.016704 3.880008 47 H 2.681176 8.978573 7.736838 9.164585 8.238477 48 H 2.681827 8.068655 6.684638 8.346006 6.140641 36 37 38 39 40 36 H 0.000000 37 H 1.771607 0.000000 38 H 4.012901 4.838721 0.000000 39 H 3.191507 4.733515 2.439026 0.000000 40 H 4.961854 6.160167 6.085672 4.956867 0.000000 41 H 4.546840 6.312927 4.799528 2.500335 4.304032 42 H 6.469849 7.229761 4.533999 5.385656 4.736934 43 H 6.825864 5.584332 6.724439 8.404915 9.387653 44 H 7.341659 8.396710 3.701288 4.739295 7.226875 45 H 8.030903 6.752572 7.507433 9.377781 11.224966 46 H 5.579028 4.980255 4.378867 6.068087 9.524602 47 H 9.772556 8.561300 8.858562 10.818407 13.327393 48 H 7.898234 7.261421 6.440837 8.133091 11.951248 41 42 43 44 45 41 H 0.000000 42 H 6.275168 0.000000 43 H 10.535987 7.681195 0.000000 44 H 5.907376 4.172846 9.359561 0.000000 45 H 11.718099 9.252088 2.263571 10.112357 0.000000 46 H 8.538266 7.973615 4.802458 7.397322 4.302026 47 H 13.269273 11.120549 4.713302 11.251783 2.454328 48 H 10.581481 10.102874 6.353925 8.905721 4.963064 46 47 48 46 H 0.000000 47 H 4.961789 0.000000 48 H 2.479794 4.309474 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691247 0.0621904 0.0589812 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0261611002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105860.chk" B after Tr= 0.000027 -0.000094 -0.000043 Rot= 1.000000 -0.000071 -0.000005 0.000006 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3354 3031. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2322 1081. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44044695 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 -0.000011668 0.000008403 -0.000029031 2 9 0.000003831 -0.000000687 -0.000000787 3 9 -0.000013654 -0.000001670 -0.000002229 4 8 -0.000001812 0.000005139 -0.000011663 5 7 0.000003458 0.000024974 0.000068299 6 7 -0.000002800 -0.000003254 0.000024865 7 7 0.000015153 0.000022613 -0.000005633 8 7 0.000045714 -0.000004446 0.000002557 9 7 -0.000030885 -0.000009285 0.000011584 10 6 -0.000015490 -0.000030124 0.000033640 11 6 -0.000000613 0.000020391 -0.000018228 12 6 -0.000007160 -0.000008364 -0.000026317 13 6 0.000003780 0.000006925 -0.000045920 14 6 -0.000001081 -0.000005325 -0.000010068 15 6 0.000010713 -0.000009560 0.000021760 16 6 0.000005543 -0.000006865 0.000026320 17 6 0.000007706 0.000004951 0.000007965 18 6 -0.000005130 0.000010078 -0.000002575 19 6 -0.000019434 -0.000000772 -0.000014591 20 6 -0.000020492 -0.000004741 0.000006273 21 6 -0.000018327 -0.000041137 -0.000027462 22 6 0.000008407 -0.000014000 0.000001953 23 6 0.000033568 0.000006355 0.000004600 24 6 0.000009578 -0.000002481 -0.000002854 25 6 -0.000034144 -0.000005033 -0.000013752 26 6 0.000008010 0.000012055 -0.000019497 27 6 -0.000002863 0.000000357 -0.000008743 28 6 -0.000033662 -0.000007220 -0.000004498 29 6 0.000005718 -0.000005716 0.000023581 30 6 -0.000003308 0.000001177 -0.000006170 31 6 0.000042726 0.000020262 -0.000016655 32 1 0.000004513 -0.000008559 0.000010230 33 1 0.000002315 0.000000916 -0.000005573 34 1 -0.000006760 -0.000000936 0.000007028 35 1 -0.000001940 0.000004089 0.000004719 36 1 -0.000002260 -0.000000379 -0.000006119 37 1 -0.000000072 -0.000002397 -0.000005625 38 1 0.000003409 0.000010025 -0.000001883 39 1 0.000006636 0.000003981 0.000004378 40 1 0.000003478 -0.000002285 0.000001780 41 1 0.000000687 0.000002574 0.000001679 42 1 -0.000001718 0.000005373 0.000012988 43 1 0.000008250 -0.000003510 -0.000003402 44 1 -0.000001368 0.000005587 0.000004954 45 1 -0.000001300 -0.000004200 0.000012098 46 1 -0.000000541 0.000002182 -0.000000267 47 1 0.000005920 -0.000000235 0.000002306 48 1 -0.000000630 0.000004770 -0.000006014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068299 RMS 0.000015015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034693 RMS 0.000007123 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= -9.04D-08 DEPred=-7.37D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.14D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00242 0.00378 0.00436 0.00643 Eigenvalues --- 0.00730 0.00960 0.01178 0.01455 0.01548 Eigenvalues --- 0.01627 0.01740 0.01808 0.01905 0.01999 Eigenvalues --- 0.02017 0.02081 0.02087 0.02108 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 --- 0.02358 0.02432 0.02445 0.02888 0.03154 Eigenvalues --- 0.03762 0.04191 0.04823 0.05031 0.05319 Eigenvalues --- 0.05520 0.05628 0.05783 0.05850 0.06425 Eigenvalues --- 0.06936 0.07999 0.08247 0.09380 0.12860 Eigenvalues --- 0.14691 0.15932 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16037 0.16109 0.16134 0.16363 0.17087 Eigenvalues --- 0.17852 0.19028 0.19570 0.21929 0.22260 Eigenvalues --- 0.22607 0.23062 0.23455 0.23720 0.24137 Eigenvalues --- 0.24338 0.24642 0.24851 0.24974 0.25001 Eigenvalues --- 0.25072 0.25363 0.25646 0.25723 0.26190 Eigenvalues --- 0.26897 0.27370 0.28149 0.28581 0.29756 Eigenvalues --- 0.30857 0.32205 0.33182 0.33437 0.34424 Eigenvalues --- 0.34523 0.34648 0.34654 0.34847 0.35155 Eigenvalues --- 0.35266 0.35434 0.35441 0.35529 0.35605 Eigenvalues --- 0.35630 0.35678 0.35816 0.35939 0.36043 Eigenvalues --- 0.37118 0.40045 0.40964 0.41162 0.41814 Eigenvalues --- 0.42438 0.42969 0.43472 0.45032 0.45555 Eigenvalues --- 0.46120 0.46309 0.46679 0.46919 0.47038 Eigenvalues --- 0.47367 0.47948 0.48629 0.48899 0.51265 Eigenvalues --- 0.52186 0.53337 0.54581 0.57161 0.61295 Eigenvalues --- 0.61439 0.67308 1.28879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.26201017D-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: 1.81080 -0.52282 -0.34101 0.05304 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00171867 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33981 -0.00002 0.00016 -0.00005 0.00011 3.33992 R2 3.25887 0.00001 -0.00007 0.00003 -0.00004 3.25882 R3 2.57412 0.00000 0.00001 0.00000 0.00001 2.57413 R4 2.54841 0.00001 0.00000 0.00001 0.00001 2.54841 R5 2.67397 0.00002 -0.00007 0.00003 -0.00003 2.67394 R6 1.84872 0.00001 -0.00003 0.00002 -0.00001 1.84871 R7 2.57487 0.00003 -0.00005 0.00003 -0.00002 2.57485 R8 2.75549 0.00000 -0.00002 0.00002 -0.00000 2.75549 R9 2.54649 -0.00002 0.00001 -0.00001 -0.00000 2.54649 R10 2.45550 -0.00001 -0.00003 -0.00001 -0.00004 2.45546 R11 2.61703 -0.00001 0.00008 -0.00003 0.00006 2.61709 R12 2.50784 -0.00000 -0.00002 0.00001 -0.00001 2.50783 R13 2.50841 -0.00000 0.00002 -0.00001 0.00001 2.50842 R14 2.56798 -0.00002 0.00007 -0.00004 0.00003 2.56801 R15 2.20024 -0.00003 0.00002 -0.00002 0.00000 2.20024 R16 2.97137 -0.00000 0.00000 -0.00001 -0.00001 2.97136 R17 2.93939 -0.00000 -0.00000 0.00003 0.00003 2.93942 R18 2.91501 -0.00001 -0.00000 -0.00002 -0.00002 2.91498 R19 2.90987 0.00001 -0.00004 0.00003 -0.00001 2.90986 R20 2.85802 0.00001 -0.00004 0.00002 -0.00002 2.85800 R21 2.06587 0.00001 -0.00000 0.00001 0.00000 2.06588 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05814 0.00001 -0.00001 0.00001 0.00000 2.05814 R24 2.64246 0.00001 -0.00008 0.00003 -0.00005 2.64241 R25 2.64669 -0.00002 0.00006 -0.00003 0.00004 2.64673 R26 2.06097 -0.00001 0.00002 -0.00001 0.00001 2.06098 R27 2.06481 0.00000 0.00000 0.00000 0.00001 2.06481 R28 2.06600 0.00000 0.00001 -0.00000 0.00000 2.06600 R29 2.62233 0.00001 0.00003 -0.00000 0.00003 2.62236 R30 2.63585 0.00001 -0.00003 0.00001 -0.00002 2.63582 R31 2.04675 0.00000 -0.00001 0.00001 -0.00000 2.04674 R32 2.59807 -0.00000 -0.00001 0.00000 -0.00001 2.59806 R33 2.78609 0.00000 -0.00003 0.00001 -0.00002 2.78608 R34 2.62613 -0.00001 -0.00004 0.00000 -0.00003 2.62610 R35 2.04655 -0.00000 -0.00000 0.00000 -0.00000 2.04655 R36 2.62433 -0.00001 0.00005 -0.00001 0.00003 2.62436 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04230 0.00001 -0.00001 0.00000 -0.00000 2.04230 R39 2.04061 0.00000 -0.00001 0.00001 -0.00000 2.04061 R40 2.65892 -0.00001 0.00002 -0.00001 0.00001 2.65893 R41 2.65791 0.00000 -0.00002 0.00002 -0.00000 2.65791 R42 2.04305 0.00000 -0.00000 0.00000 -0.00000 2.04304 R43 2.62228 -0.00002 0.00004 -0.00003 0.00001 2.62228 R44 2.04934 0.00001 -0.00002 0.00002 -0.00000 2.04934 R45 2.62420 -0.00000 0.00001 -0.00001 0.00000 2.62421 R46 2.04697 0.00000 0.00000 -0.00000 -0.00000 2.04697 R47 2.65793 -0.00000 -0.00002 0.00001 -0.00001 2.65792 R48 2.04921 0.00001 -0.00002 0.00001 -0.00000 2.04921 R49 2.65561 -0.00001 0.00001 -0.00001 0.00000 2.65561 R50 2.04944 0.00001 -0.00002 0.00001 -0.00001 2.04944 R51 2.70569 0.00001 -0.00001 0.00001 0.00000 2.70569 A1 1.55723 0.00001 -0.00003 0.00001 -0.00002 1.55721 A2 1.87663 0.00001 0.00001 0.00005 0.00006 1.87669 A3 2.10093 -0.00001 -0.00006 0.00001 -0.00005 2.10088 A4 1.90635 -0.00000 0.00003 -0.00003 -0.00000 1.90634 A5 2.27575 0.00001 0.00003 0.00002 0.00005 2.27580 A6 1.96327 0.00001 0.00001 0.00001 0.00003 1.96329 A7 1.79248 0.00000 0.00001 0.00001 0.00002 1.79249 A8 1.79266 0.00002 -0.00003 0.00001 -0.00002 1.79264 A9 1.87049 0.00000 0.00004 -0.00002 0.00002 1.87051 A10 1.90418 -0.00000 0.00000 0.00007 0.00007 1.90425 A11 1.93097 -0.00000 0.00003 -0.00005 -0.00002 1.93095 A12 1.91935 0.00001 -0.00006 0.00002 -0.00004 1.91931 A13 1.90954 -0.00000 -0.00003 -0.00000 -0.00003 1.90952 A14 1.92846 -0.00000 0.00001 -0.00001 -0.00000 1.92846 A15 1.94478 -0.00001 0.00005 -0.00004 0.00001 1.94479 A16 1.97885 0.00001 -0.00001 0.00002 0.00001 1.97887 A17 1.85194 0.00001 -0.00005 0.00004 -0.00001 1.85193 A18 1.91799 0.00001 -0.00001 0.00002 0.00001 1.91800 A19 1.89632 0.00000 -0.00005 0.00003 -0.00002 1.89630 A20 1.86962 -0.00001 0.00006 -0.00006 0.00000 1.86962 A21 1.95461 0.00001 -0.00004 0.00007 0.00003 1.95465 A22 1.88971 -0.00000 -0.00003 0.00000 -0.00002 1.88968 A23 1.87339 -0.00000 0.00007 -0.00005 0.00001 1.87340 A24 1.89600 -0.00000 -0.00001 0.00000 -0.00000 1.89600 A25 1.94205 -0.00000 0.00004 -0.00003 0.00000 1.94205 A26 1.90700 0.00000 -0.00004 0.00002 -0.00002 1.90698 A27 2.14633 -0.00002 0.00009 -0.00006 0.00003 2.14637 A28 2.10933 0.00001 -0.00004 0.00002 -0.00002 2.10932 A29 2.02750 0.00001 -0.00005 0.00004 -0.00002 2.02749 A30 1.92716 -0.00001 0.00008 -0.00004 0.00004 1.92720 A31 1.93235 0.00000 0.00000 0.00001 0.00001 1.93236 A32 1.91823 0.00001 -0.00001 0.00002 0.00001 1.91824 A33 1.89945 0.00000 -0.00002 0.00000 -0.00002 1.89943 A34 1.89595 0.00000 -0.00004 0.00001 -0.00003 1.89592 A35 1.88987 -0.00000 -0.00000 -0.00000 -0.00001 1.88987 A36 1.97863 -0.00001 -0.00002 0.00000 -0.00002 1.97861 A37 2.10674 0.00001 -0.00011 0.00002 -0.00009 2.10665 A38 2.19723 -0.00000 0.00013 -0.00002 0.00011 2.19734 A39 2.08117 -0.00000 -0.00002 0.00001 -0.00001 2.08116 A40 2.04041 0.00001 -0.00003 0.00002 -0.00002 2.04040 A41 2.16160 -0.00001 0.00005 -0.00003 0.00003 2.16163 A42 2.13331 -0.00001 0.00002 -0.00002 -0.00000 2.13331 A43 2.05845 -0.00000 0.00006 -0.00003 0.00003 2.05847 A44 2.09140 0.00001 -0.00008 0.00005 -0.00002 2.09138 A45 1.99840 -0.00000 -0.00004 -0.00000 -0.00004 1.99836 A46 2.07644 -0.00000 -0.00001 -0.00000 -0.00001 2.07643 A47 2.20834 0.00001 0.00005 0.00000 0.00005 2.20839 A48 2.04658 -0.00000 0.00000 -0.00001 -0.00001 2.04657 A49 2.11185 -0.00000 -0.00003 -0.00001 -0.00003 2.11181 A50 2.12476 0.00001 0.00002 0.00002 0.00004 2.12480 A51 2.06775 -0.00000 0.00001 -0.00000 0.00001 2.06776 A52 2.12103 -0.00000 -0.00002 0.00000 -0.00001 2.12101 A53 2.09441 0.00000 0.00000 0.00000 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D42 -3.08531 -0.00000 -0.00002 -0.00015 -0.00017 -3.08548 D43 1.11154 0.00000 0.00003 -0.00019 -0.00016 1.11138 D44 -0.98849 -0.00000 0.00006 -0.00019 -0.00013 -0.98862 D45 -0.97553 -0.00000 -0.00009 -0.00014 -0.00024 -0.97577 D46 -3.06187 0.00000 -0.00003 -0.00019 -0.00022 -3.06209 D47 1.12129 -0.00000 -0.00001 -0.00019 -0.00019 1.12109 D48 -3.09897 0.00000 -0.00012 -0.00009 -0.00021 -3.09918 D49 0.04805 -0.00000 -0.00003 -0.00018 -0.00021 0.04784 D50 1.12733 0.00000 -0.00017 -0.00004 -0.00021 1.12713 D51 -2.00883 -0.00000 -0.00009 -0.00012 -0.00021 -2.00904 D52 -0.98827 -0.00001 -0.00009 -0.00005 -0.00014 -0.98841 D53 2.15875 -0.00001 -0.00000 -0.00014 -0.00014 2.15861 D54 1.12756 0.00000 -0.00021 0.00012 -0.00009 1.12748 D55 -0.97725 0.00000 -0.00023 0.00014 -0.00009 -0.97734 D56 -3.06430 0.00000 -0.00022 0.00013 -0.00009 -3.06440 D57 -1.08094 -0.00000 -0.00023 0.00011 -0.00011 -1.08105 D58 3.09744 -0.00000 -0.00025 0.00013 -0.00012 3.09732 D59 1.01038 -0.00000 -0.00024 0.00012 -0.00012 1.01026 D60 -3.12137 0.00000 -0.00027 0.00016 -0.00011 -3.12148 D61 1.05700 0.00000 -0.00029 0.00018 -0.00011 1.05689 D62 -1.03005 0.00000 -0.00028 0.00016 -0.00012 -1.03017 D63 1.96334 0.00000 0.00024 0.00005 0.00028 1.96362 D64 -1.21763 0.00000 0.00028 0.00002 0.00030 -1.21733 D65 -2.13069 -0.00000 0.00029 0.00002 0.00031 -2.13038 D66 0.97152 -0.00000 0.00033 0.00000 0.00033 0.97186 D67 -0.07362 -0.00000 0.00026 0.00003 0.00029 -0.07333 D68 3.02859 -0.00000 0.00031 0.00001 0.00031 3.02890 D69 -0.00061 -0.00000 0.00004 -0.00003 0.00002 -0.00060 D70 -3.14127 -0.00000 0.00004 -0.00003 0.00001 -3.14126 D71 3.13579 0.00000 -0.00004 0.00006 0.00002 3.13581 D72 -0.00486 0.00000 -0.00004 0.00005 0.00001 -0.00485 D73 3.14089 0.00000 -0.00006 0.00005 -0.00001 3.14089 D74 0.00694 0.00000 -0.00008 0.00004 -0.00004 0.00690 D75 0.00437 -0.00000 0.00002 -0.00003 -0.00001 0.00436 D76 -3.12958 -0.00000 0.00000 -0.00004 -0.00004 -3.12962 D77 -3.13876 -0.00000 0.00003 -0.00004 -0.00001 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0.00000 D96 -3.13997 -0.00000 -0.00002 -0.00000 -0.00002 -3.13999 D97 3.14103 -0.00000 -0.00002 0.00003 0.00001 3.14104 D98 -0.00218 0.00000 -0.00001 0.00001 0.00001 -0.00217 D99 -0.00175 0.00000 -0.00002 0.00003 0.00000 -0.00175 D100 3.13823 0.00000 -0.00001 0.00001 0.00000 3.13823 D101 -3.13758 -0.00000 -0.00018 -0.00002 -0.00020 -3.13778 D102 0.00969 -0.00000 -0.00042 -0.00002 -0.00044 0.00926 D103 0.00335 -0.00000 -0.00020 0.00000 -0.00019 0.00316 D104 -3.13256 -0.00000 -0.00043 0.00000 -0.00043 -3.13299 D105 3.13834 0.00000 0.00014 0.00002 0.00016 3.13850 D106 -0.00130 0.00000 0.00013 0.00002 0.00014 -0.00115 D107 -0.00261 0.00000 0.00016 -0.00000 0.00015 -0.00245 D108 3.14094 0.00000 0.00014 -0.00001 0.00014 3.14108 D109 -0.00186 0.00000 0.00010 0.00000 0.00010 -0.00176 D110 -3.14066 -0.00000 -0.00001 -0.00001 -0.00002 -3.14068 D111 3.13414 0.00000 0.00033 0.00000 0.00034 3.13447 D112 -0.00466 0.00000 0.00022 -0.00001 0.00022 -0.00445 D113 0.00039 -0.00000 -0.00002 -0.00001 -0.00003 0.00037 D114 -3.14018 -0.00000 -0.00006 0.00000 -0.00005 -3.14023 D115 3.14000 -0.00000 -0.00001 -0.00000 -0.00001 3.13999 D116 -0.00057 0.00000 -0.00004 0.00001 -0.00004 -0.00061 D117 -0.00042 -0.00000 0.00004 -0.00001 0.00003 -0.00039 D118 -3.14111 -0.00000 -0.00002 -0.00001 -0.00003 -3.14114 D119 3.13840 0.00000 0.00015 -0.00000 0.00015 3.13854 D120 -0.00229 0.00000 0.00009 0.00000 0.00009 -0.00221 D121 0.00115 0.00000 -0.00008 0.00001 -0.00006 0.00108 D122 -3.14135 0.00000 -0.00002 0.00001 -0.00001 -3.14136 D123 -3.14146 -0.00000 -0.00004 0.00001 -0.00004 -3.14150 D124 -0.00077 0.00000 0.00002 0.00000 0.00002 -0.00075 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.011367 0.000006 NO RMS Displacement 0.001719 0.000004 NO Predicted change in Energy=-6.236320D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760160 -1.785200 2.574131 2 9 0 -3.575964 -1.120945 1.750267 3 9 0 -7.051607 -1.125356 -1.409183 4 8 0 -0.881953 0.263677 -1.286996 5 7 0 -2.113942 2.064017 0.702997 6 7 0 1.549306 -1.024273 0.243475 7 7 0 -1.793623 2.767237 -0.419245 8 7 0 -3.439356 3.818214 0.724248 9 7 0 8.659194 1.015381 -1.650943 10 6 0 -1.571409 -0.221110 -0.150415 11 6 0 -0.894295 -1.579978 0.258688 12 6 0 -1.434584 0.809932 1.006187 13 6 0 -3.057808 -0.468102 -0.480645 14 6 0 -0.816853 -2.551298 -0.933629 15 6 0 0.477649 -1.406465 0.871051 16 6 0 -3.986872 -0.901677 0.470195 17 6 0 -3.548069 -0.269818 -1.777555 18 6 0 2.663047 -0.995457 1.066097 19 6 0 -5.327354 -1.129843 0.193164 20 6 0 -4.885939 -0.485165 -2.108081 21 6 0 -3.095823 2.707431 1.364664 22 6 0 2.422467 -1.376731 2.364910 23 6 0 -5.753805 -0.911747 -1.111350 24 6 0 3.957313 -0.571899 0.501192 25 6 0 -2.619540 3.804272 -0.359450 26 6 0 5.142209 -0.602660 1.259377 27 6 0 4.021766 -0.122331 -0.829970 28 6 0 6.350747 -0.195821 0.712113 29 6 0 5.225761 0.286416 -1.388296 30 6 0 6.401816 0.253364 -0.619764 31 6 0 7.646659 0.673582 -1.188799 32 1 0 -1.536244 -2.019620 1.026629 33 1 0 -0.374853 1.023162 1.159887 34 1 0 -1.861463 0.424949 1.931253 35 1 0 -0.165376 -2.149147 -1.710360 36 1 0 -1.808972 -2.721394 -1.358667 37 1 0 -0.415201 -3.513397 -0.604526 38 1 0 -1.065330 1.222137 -1.356194 39 1 0 -2.850447 0.055127 -2.539670 40 1 0 -6.007737 -1.463939 0.966678 41 1 0 -5.253088 -0.328250 -3.115673 42 1 0 -3.516197 2.340786 2.290327 43 1 0 3.111455 -1.436871 3.194210 44 1 0 -2.622611 4.571560 -1.121098 45 1 0 5.126878 -0.951653 2.286039 46 1 0 3.112357 -0.097253 -1.417927 47 1 0 7.256928 -0.225248 1.306993 48 1 0 5.262201 0.632222 -2.415556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463403 0.000000 3 F 8.793514 4.697046 0.000000 4 O 4.669340 4.289504 6.325264 0.000000 5 N 5.155393 3.657632 6.246114 2.952810 0.000000 6 N 2.575600 5.343048 8.758835 3.148361 4.813323 7 N 6.017208 4.795987 6.616544 2.802133 1.362552 8 N 7.242669 5.046451 6.483731 4.818728 2.198722 9 N 9.385587 12.877548 15.857821 9.577631 11.077055 10 C 3.912255 2.905260 5.695149 1.414986 2.498891 11 C 2.853176 3.102720 6.395387 2.405900 3.868288 12 C 3.743002 2.977827 6.413291 2.421256 1.458143 13 C 5.063920 2.381525 4.152661 2.433114 2.950172 14 C 3.921512 4.106325 6.413394 2.837815 5.065779 15 C 1.767409 4.157682 7.871987 3.048780 4.334608 16 C 5.267018 1.362171 3.602040 3.753171 3.515310 17 C 6.308279 3.629149 3.625248 2.762868 3.695489 18 C 2.553201 6.277667 10.025886 4.437284 5.684351 19 C 6.569347 2.343505 2.353845 4.888185 4.559242 20 C 7.449271 4.123967 2.363984 4.155339 4.699410 21 C 6.042777 3.877588 6.167066 4.231365 1.347545 22 C 1.724495 6.035262 10.201227 5.191006 5.931248 23 C 7.535081 3.602167 1.348563 5.014720 5.039408 24 C 3.998870 7.655842 11.187143 5.226309 6.621851 25 C 7.160340 5.442740 6.711661 4.051587 2.100693 26 C 4.725392 8.747350 12.493341 6.597354 7.750642 27 C 4.999111 8.085813 11.133783 4.940075 6.691563 28 C 6.103105 10.023633 13.600993 7.517947 8.761159 29 C 6.319336 9.449953 12.358289 6.108597 7.836110 30 C 6.795953 10.347071 13.546905 7.314273 8.806037 31 C 8.223692 11.739068 14.809583 8.539021 10.039000 32 H 2.779063 2.343443 6.095253 3.315781 4.136974 33 H 3.342939 3.897802 7.469625 2.611744 2.077633 34 H 3.488690 2.315613 6.363926 3.367873 2.063711 35 H 4.398401 4.966412 6.968431 2.552341 5.231821 36 H 4.789968 3.917802 5.480429 3.126524 5.219542 37 H 3.804208 4.610781 7.098739 3.866511 5.975188 38 H 5.274840 4.630704 6.430322 0.978294 2.459393 39 H 6.524895 4.507004 4.507913 2.342575 3.884967 40 H 6.963587 2.577824 2.617063 5.859809 5.260954 41 H 8.405696 5.207541 2.604258 4.775066 5.491759 42 H 5.949079 3.504115 6.180586 4.904167 2.136010 43 H 2.456505 6.848821 11.161366 6.238620 6.765141 44 H 8.093593 6.446568 7.221762 4.649221 3.142266 45 H 4.454888 8.720962 12.727935 7.095750 8.001860 46 H 4.931381 7.471214 10.215833 4.012721 6.040166 47 H 6.800520 10.878893 14.591846 8.556238 9.665337 48 H 7.142077 9.926774 12.479252 6.257804 8.135287 6 7 8 9 10 6 N 0.000000 7 N 5.098031 0.000000 8 N 6.969043 2.262866 0.000000 9 N 7.635413 10.669933 12.644062 0.000000 10 C 3.246395 3.008632 4.535460 10.413729 0.000000 11 C 2.506037 4.490732 5.986197 10.082249 1.572378 12 C 3.584639 2.447817 3.626067 10.439680 1.555473 13 C 4.696719 3.474098 4.468764 11.868381 1.542543 14 C 3.052226 5.431896 7.084967 10.150429 2.571489 15 C 1.299374 4.923752 6.531596 8.897386 2.578197 16 C 5.542175 4.366049 4.758328 12.965236 2.585109 17 C 5.535069 3.761222 4.794042 12.275384 2.560692 18 C 1.384903 6.018805 7.779949 6.883281 4.473269 19 C 6.877654 5.296181 5.322580 14.269767 3.879557 20 C 6.872614 4.795071 5.351052 13.635661 3.858535 21 C 6.062994 2.209442 1.327398 12.253055 3.632582 22 C 2.321017 6.534478 8.002511 7.793975 4.859358 23 C 7.428569 5.449494 5.576615 14.551273 4.346587 24 C 2.463647 6.713442 8.604275 5.409144 5.578029 25 C 6.407624 1.327085 1.358930 11.689984 4.164850 26 C 3.757495 7.891751 9.668181 4.843265 6.870645 27 C 2.842331 6.506693 8.579733 4.845011 5.635172 28 C 4.894874 8.740163 10.581055 3.518519 7.969012 29 C 4.230473 7.507682 9.592741 3.519778 6.927587 30 C 5.091600 8.574671 10.552875 2.596105 8.001108 31 C 6.489363 9.700233 11.681103 1.164316 9.319415 32 H 3.335366 5.007075 6.147647 10.969394 2.149722 33 H 2.955366 2.747429 4.170524 9.461228 2.167222 34 H 4.072122 3.318999 3.932029 11.129464 2.198832 35 H 2.832480 5.337509 7.228807 9.375010 2.850910 36 H 4.089634 5.568467 7.054300 11.118967 2.787065 37 H 3.282397 6.432786 8.041372 10.195561 3.518833 38 H 3.800213 1.948236 4.087035 9.731187 1.947558 39 H 5.316844 3.601198 5.016054 11.583772 2.724112 40 H 7.604290 6.130448 5.878478 15.103571 4.740625 41 H 7.618457 5.368488 5.935299 14.053554 4.728530 42 H 6.416583 3.238966 2.154368 12.865864 4.037664 43 H 3.364132 7.402119 8.753842 7.763148 5.881650 44 H 7.111982 2.106038 2.154043 11.840873 5.001693 45 H 4.120239 8.309154 9.928302 5.643253 7.164988 46 H 2.462265 5.768129 7.927467 5.662125 4.853823 47 H 5.860585 9.687484 11.449876 3.500700 8.947826 48 H 4.857984 7.637291 9.783966 3.503000 7.249639 11 12 13 14 15 11 C 0.000000 12 C 2.561706 0.000000 13 C 2.542375 2.545368 0.000000 14 C 1.539831 3.929675 3.093020 0.000000 15 C 1.512390 2.930411 3.899623 2.498649 0.000000 16 C 3.173147 3.119466 1.398301 3.839400 4.510814 17 C 3.592398 3.658127 1.400588 3.657445 4.951109 18 C 3.694354 4.478124 5.949680 4.304561 2.232249 19 C 4.456336 4.424634 2.458203 4.861565 5.850992 20 C 4.767959 4.825742 2.447632 4.712293 6.204200 21 C 4.944875 2.547297 3.672958 6.174956 5.471517 22 C 3.934258 4.637290 6.241490 4.770027 2.452512 23 C 5.092974 5.109189 2.804106 5.205114 6.557872 24 C 4.961162 5.589010 7.084257 5.363711 3.597410 25 C 5.687594 3.497879 4.296505 6.631187 6.185345 26 C 6.196443 6.731547 8.383678 6.642054 4.749212 27 C 5.241905 5.832010 7.096615 5.415058 4.135607 28 C 7.390001 7.855533 9.487766 7.722126 5.998684 29 C 6.606895 7.097029 8.367236 6.691227 5.524044 30 C 7.574038 8.022633 9.488116 7.750730 6.330349 31 C 8.951069 9.343742 10.788444 9.060684 7.743661 32 H 1.093214 2.831451 2.644662 2.154720 2.110907 33 H 2.803270 1.091843 3.480440 4.165926 2.590999 34 H 2.784353 1.089121 2.836553 4.261080 3.154290 35 H 2.175414 4.212679 3.564305 1.090623 2.762017 36 H 2.180666 4.266493 2.721734 1.092653 3.453884 37 H 2.170893 4.724903 4.033923 1.093282 2.722805 38 H 3.238664 2.426336 2.755624 3.805143 3.775043 39 H 3.785619 3.891979 2.134561 3.675368 4.984526 40 H 5.163527 5.107424 3.433441 5.633719 6.486345 41 H 5.652629 5.732901 3.432519 5.420649 7.063842 42 H 5.135593 2.885419 3.972186 6.450801 5.657476 43 H 4.968279 5.522865 7.245886 5.806255 3.512111 44 H 6.536995 4.481807 5.098801 7.350579 7.022610 45 H 6.384314 6.913320 8.653176 6.946443 4.881023 46 H 4.589419 5.232015 6.251956 4.657851 3.727619 47 H 8.329265 8.758108 10.471313 8.695794 6.895212 48 H 7.067379 7.522422 8.612615 7.020385 6.152233 16 17 18 19 20 16 C 0.000000 17 C 2.375747 0.000000 18 C 6.677224 6.869561 0.000000 19 C 1.387695 2.790919 8.039066 0.000000 20 C 2.762120 1.394818 8.205059 2.430265 0.000000 21 C 3.823572 4.352250 6.853109 4.590949 5.045507 22 C 6.700391 7.350684 1.374832 8.052152 8.614832 23 C 2.371379 2.391898 8.694348 1.389671 1.388754 24 C 7.951088 7.849503 1.474328 9.306515 9.220571 25 C 4.970299 4.412641 7.278414 5.655363 5.156893 26 C 9.168006 9.211659 2.517516 10.536910 10.579098 27 C 8.150834 7.630339 2.490690 9.458749 9.006243 28 C 10.364513 10.207374 3.789968 11.726881 11.588801 29 C 9.473023 8.800057 3.772896 10.764527 10.166607 30 C 10.509375 10.030673 4.287199 11.838392 11.409378 31 C 11.856338 11.249825 5.718971 13.171453 12.619579 32 H 2.750453 3.869456 4.322559 3.982320 4.837500 33 H 4.150587 4.513277 3.648624 5.486097 5.771011 34 H 2.900344 4.133110 4.820502 4.177408 5.127571 35 H 4.573274 3.870272 4.127916 5.595391 5.021029 36 H 3.376293 3.034823 5.371898 4.161757 3.876863 37 H 4.553344 4.659577 4.313538 5.517869 5.605208 38 H 4.047430 2.927024 4.968502 5.108539 4.251737 39 H 3.356520 1.083091 6.671125 3.873965 2.149746 40 H 2.155581 3.873849 8.684000 1.082989 3.416222 41 H 3.845851 2.168194 8.977614 3.405359 1.083819 42 H 3.748064 4.833625 7.128275 4.441132 5.404460 43 H 7.621872 8.392241 2.219185 8.961810 9.642527 44 H 5.860865 4.972559 7.982085 6.445845 5.627366 45 H 9.293021 9.603770 2.749662 10.663154 10.944515 46 H 7.389936 6.672360 2.679370 8.653934 8.037383 47 H 11.295168 11.236742 4.664225 12.665822 12.616636 48 H 9.809473 8.879278 4.639703 11.047577 10.214100 21 22 23 24 25 21 C 0.000000 22 C 6.937751 0.000000 23 C 5.127764 8.896742 0.000000 24 C 7.826003 2.544986 9.849955 0.000000 25 C 2.098208 7.725721 5.712251 7.946482 0.000000 26 C 8.878792 3.036179 11.155223 1.407043 9.071185 27 C 7.967688 3.786626 9.811429 1.406506 7.729590 28 C 9.904160 4.422406 12.262045 2.431964 9.880033 29 C 9.093342 4.971023 11.048220 2.432248 8.659249 30 C 10.008274 5.234568 12.221222 2.813040 9.698535 31 C 11.227539 6.642651 13.494136 4.244828 10.764937 32 H 4.989144 4.227966 4.856558 5.705362 6.083787 33 H 3.206614 3.877701 6.151059 4.663235 3.883501 34 H 2.656011 4.667564 5.118059 6.074284 4.152328 35 H 6.452104 4.888903 5.755042 4.937128 6.579596 36 H 6.208434 5.794671 4.347148 6.428798 6.651299 37 H 7.054228 4.629821 5.960381 5.384598 7.646401 38 H 3.705681 5.724111 5.157055 5.647600 3.174349 39 H 4.726389 7.342257 3.377045 7.482353 4.343129 40 H 5.102741 8.545817 2.165086 10.015719 6.402542 41 H 5.826025 9.489480 2.146741 9.898109 5.622284 42 H 1.080738 7.006655 5.211264 8.218156 3.157071 43 H 7.684580 1.079843 9.869470 2.952287 8.540631 44 H 3.142916 8.543256 6.314359 8.507784 1.081132 45 H 9.047135 2.738751 11.398821 2.167435 9.467018 46 H 7.358707 4.052513 8.908772 2.149943 7.014052 47 H 10.760269 5.081054 13.251371 3.414226 10.796235 48 H 9.404952 5.912092 11.199875 3.414682 8.741357 26 27 28 29 30 26 C 0.000000 27 C 2.418983 0.000000 28 C 1.387653 2.794204 0.000000 29 C 2.794210 1.388670 2.431021 0.000000 30 C 2.418793 2.418671 1.406510 1.405289 0.000000 31 C 3.727550 3.728550 2.459414 2.459765 1.431789 32 H 6.831082 6.159395 8.101222 7.541510 8.419612 33 H 5.752492 4.960035 6.849826 6.197008 7.048616 34 H 7.110472 6.521982 8.325386 7.827345 8.649792 35 H 6.275461 4.734472 7.221061 5.924530 7.077391 36 H 7.724125 6.405635 8.789065 7.650834 8.764257 37 H 6.544564 5.588991 7.649699 6.846409 7.788481 38 H 6.978870 5.288010 7.828582 6.360380 7.565653 39 H 8.874007 7.083917 9.762123 8.161146 9.451440 40 H 11.186991 10.277100 12.425983 11.610389 12.627863 41 H 11.281779 9.554567 12.219593 10.638041 11.933340 42 H 9.202973 8.521976 10.309302 9.704356 10.544806 43 H 2.926337 4.330209 4.265445 5.332857 5.313169 44 H 9.629726 8.140339 10.325199 8.945994 10.016907 45 H 1.084465 3.408601 2.132224 3.878573 3.394292 46 H 3.397601 1.083211 3.877364 2.148152 3.403018 47 H 2.148661 3.878592 1.084395 3.413506 2.161638 48 H 3.878719 2.149909 3.413634 1.084515 2.160352 31 32 33 34 35 31 C 0.000000 32 H 9.822788 0.000000 33 H 8.365595 3.259618 0.000000 34 H 10.010041 2.626790 1.778447 0.000000 35 H 8.322723 3.063848 4.283194 4.771166 0.000000 36 H 10.048068 2.501301 4.735136 4.552560 1.775545 37 H 9.103063 2.479672 4.867766 4.902287 1.773825 38 H 8.730846 4.050752 2.616680 3.475147 3.507265 39 H 10.601725 4.330149 4.555479 4.593911 3.571581 40 H 13.987766 4.506287 6.160551 4.657241 6.462911 41 H 13.081283 5.816728 6.626003 6.127144 5.583492 42 H 11.810725 4.952805 3.589160 2.556856 6.884257 43 H 6.650778 5.161309 4.727005 5.458144 5.941360 44 H 10.984385 7.016877 4.779794 5.204860 7.180051 45 H 4.589682 6.864683 5.952912 7.131467 6.738928 46 H 4.605060 5.592928 4.478961 6.019019 3.878057 47 H 2.681187 8.978767 7.734613 9.162832 8.239927 48 H 2.681843 8.068442 6.686778 8.347712 6.139374 36 37 38 39 40 36 H 0.000000 37 H 1.771608 0.000000 38 H 4.013034 4.838693 0.000000 39 H 3.191944 4.733875 2.439092 0.000000 40 H 4.961658 6.159985 6.085896 4.956866 0.000000 41 H 4.547103 6.313174 4.799665 2.500287 4.304054 42 H 6.469578 7.229648 4.533789 5.384824 4.736640 43 H 6.825634 5.583874 6.724732 8.405220 9.387347 44 H 7.342045 8.396786 3.701220 4.739453 7.228080 45 H 8.032552 6.755186 7.505642 9.377569 11.224207 46 H 5.577554 4.977482 4.381514 6.069314 9.525245 47 H 9.773793 8.563141 8.857057 10.818247 13.326721 48 H 7.897167 7.259399 6.442662 8.134095 11.951774 41 42 43 44 45 41 H 0.000000 42 H 6.274184 0.000000 43 H 10.536092 7.682022 0.000000 44 H 5.908119 4.172848 9.359628 0.000000 45 H 11.717970 9.248941 2.263215 10.107870 0.000000 46 H 8.539108 7.977024 4.802747 7.401066 4.302053 47 H 13.269178 11.118079 4.713233 11.247679 2.454242 48 H 10.582248 10.105681 6.354236 8.908662 4.963060 46 47 48 46 H 0.000000 47 H 4.961758 0.000000 48 H 2.479763 4.309473 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691092 0.0621906 0.0589821 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0096906444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105860.chk" B after Tr= 0.000030 -0.000101 0.000014 Rot= 1.000000 -0.000058 -0.000007 0.000006 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1351 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2286 79. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44044702 A.U. after 7 cycles NFock= 7 Conv=0.42D-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 -0.000017428 0.000000526 -0.000048762 2 9 0.000000549 0.000000570 -0.000001850 3 9 -0.000009960 -0.000001223 0.000000207 4 8 0.000006246 0.000008556 -0.000012110 5 7 0.000001774 0.000016292 0.000063766 6 7 0.000012383 -0.000002012 0.000022032 7 7 0.000004064 0.000009228 -0.000035701 8 7 0.000018735 -0.000040001 -0.000028334 9 7 -0.000033465 -0.000003084 0.000018097 10 6 -0.000021683 -0.000033812 0.000044482 11 6 -0.000002559 0.000024192 -0.000022463 12 6 -0.000006201 -0.000006716 -0.000028059 13 6 0.000002867 0.000016063 -0.000073221 14 6 0.000002816 -0.000010510 -0.000019390 15 6 0.000009310 -0.000013461 0.000053928 16 6 -0.000009704 -0.000012748 0.000041713 17 6 0.000010803 0.000006272 0.000015872 18 6 -0.000022436 -0.000001685 -0.000014993 19 6 -0.000006011 0.000000068 -0.000002992 20 6 -0.000029867 -0.000008505 0.000012495 21 6 0.000002301 -0.000019918 -0.000005513 22 6 0.000015073 -0.000002006 0.000014515 23 6 0.000033029 0.000010198 -0.000013680 24 6 0.000017706 -0.000001436 -0.000002466 25 6 -0.000010448 0.000026197 0.000025182 26 6 0.000013441 0.000011445 -0.000019894 27 6 -0.000006289 0.000004488 -0.000018360 28 6 -0.000040409 -0.000008979 0.000001568 29 6 0.000006577 -0.000006880 0.000032446 30 6 -0.000001193 0.000008634 -0.000007674 31 6 0.000043422 0.000007067 -0.000027449 32 1 0.000009585 -0.000008347 0.000009242 33 1 0.000000250 0.000003604 -0.000006177 34 1 -0.000008902 -0.000003612 0.000005428 35 1 -0.000003215 0.000006062 0.000008211 36 1 -0.000001625 0.000000729 -0.000004288 37 1 -0.000002116 -0.000001588 -0.000004284 38 1 0.000003928 0.000012641 0.000001688 39 1 0.000009541 0.000001935 0.000006144 40 1 0.000001199 -0.000003043 0.000000170 41 1 -0.000001126 0.000002511 0.000001567 42 1 -0.000002481 0.000007068 0.000014090 43 1 0.000009295 -0.000000042 -0.000004796 44 1 -0.000001479 0.000003602 0.000002272 45 1 -0.000003032 -0.000005435 0.000011473 46 1 -0.000000192 0.000000966 0.000001779 47 1 0.000007859 0.000000470 0.000002098 48 1 -0.000000931 0.000005659 -0.000008004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073221 RMS 0.000017717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042972 RMS 0.000008716 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= -6.52D-08 DEPred=-6.24D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.92D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00070 0.00245 0.00348 0.00384 0.00638 Eigenvalues --- 0.00724 0.00959 0.01184 0.01456 0.01544 Eigenvalues --- 0.01628 0.01738 0.01813 0.01905 0.01998 Eigenvalues --- 0.02017 0.02081 0.02087 0.02110 0.02116 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02362 0.02426 0.02444 0.02889 0.03257 Eigenvalues --- 0.03762 0.04819 0.05048 0.05198 0.05516 Eigenvalues --- 0.05579 0.05625 0.05823 0.05914 0.06462 Eigenvalues --- 0.06958 0.08087 0.08309 0.09387 0.12860 Eigenvalues --- 0.14738 0.15958 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16038 0.16103 0.16147 0.16362 0.17097 Eigenvalues --- 0.17933 0.19027 0.19722 0.21931 0.22287 Eigenvalues --- 0.22612 0.23317 0.23467 0.23729 0.24188 Eigenvalues --- 0.24337 0.24690 0.24923 0.24979 0.25002 Eigenvalues --- 0.25199 0.25361 0.25636 0.25749 0.26262 Eigenvalues --- 0.26935 0.27376 0.28116 0.28547 0.30134 Eigenvalues --- 0.30779 0.32328 0.33275 0.33531 0.34424 Eigenvalues --- 0.34524 0.34608 0.34655 0.34843 0.35145 Eigenvalues --- 0.35285 0.35435 0.35442 0.35531 0.35609 Eigenvalues --- 0.35624 0.35657 0.35856 0.35972 0.36054 Eigenvalues --- 0.36917 0.40183 0.40867 0.41139 0.41871 Eigenvalues --- 0.42455 0.42923 0.43482 0.44968 0.45551 Eigenvalues --- 0.46127 0.46325 0.46860 0.46947 0.47055 Eigenvalues --- 0.47616 0.47741 0.48792 0.49433 0.51263 Eigenvalues --- 0.52287 0.53589 0.54608 0.58839 0.61391 Eigenvalues --- 0.63610 0.66961 1.28639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.77336660D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.83040 -0.90169 0.07129 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00128957 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33992 -0.00004 0.00008 -0.00006 0.00002 3.33994 R2 3.25882 0.00002 -0.00003 0.00002 -0.00001 3.25882 R3 2.57413 -0.00000 0.00001 -0.00000 0.00001 2.57414 R4 2.54841 0.00001 0.00001 0.00001 0.00002 2.54843 R5 2.67394 0.00002 -0.00002 0.00002 0.00000 2.67394 R6 1.84871 0.00001 -0.00001 0.00000 -0.00000 1.84870 R7 2.57485 0.00004 -0.00001 0.00004 0.00003 2.57488 R8 2.75549 -0.00000 0.00000 -0.00002 -0.00002 2.75547 R9 2.54649 -0.00002 -0.00000 -0.00001 -0.00002 2.54647 R10 2.45546 -0.00001 -0.00003 0.00000 -0.00003 2.45543 R11 2.61709 -0.00002 0.00004 -0.00003 0.00001 2.61710 R12 2.50783 0.00000 -0.00001 0.00001 -0.00000 2.50783 R13 2.50842 -0.00001 0.00001 -0.00000 0.00001 2.50842 R14 2.56801 -0.00002 0.00002 -0.00002 -0.00000 2.56800 R15 2.20024 -0.00004 0.00000 -0.00001 -0.00001 2.20023 R16 2.97136 0.00001 -0.00001 0.00001 0.00001 2.97137 R17 2.93942 -0.00001 0.00002 -0.00004 -0.00002 2.93940 R18 2.91498 -0.00000 -0.00002 -0.00001 -0.00003 2.91495 R19 2.90986 0.00001 -0.00001 0.00001 0.00000 2.90986 R20 2.85800 0.00002 -0.00001 0.00002 0.00001 2.85801 R21 2.06588 0.00001 0.00000 0.00000 0.00001 2.06588 R22 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06328 R23 2.05814 0.00001 0.00000 0.00001 0.00001 2.05815 R24 2.64241 0.00003 -0.00004 0.00003 -0.00000 2.64240 R25 2.64673 -0.00002 0.00003 -0.00003 -0.00000 2.64673 R26 2.06098 -0.00001 0.00001 -0.00001 -0.00000 2.06098 R27 2.06481 0.00000 0.00000 0.00000 0.00001 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06601 R29 2.62236 -0.00000 0.00002 -0.00001 0.00002 2.62238 R30 2.63582 0.00001 -0.00002 0.00001 -0.00000 2.63582 R31 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04675 R32 2.59806 0.00000 -0.00001 0.00001 0.00000 2.59806 R33 2.78608 0.00001 -0.00001 0.00001 -0.00000 2.78607 R34 2.62610 0.00000 -0.00003 0.00000 -0.00002 2.62608 R35 2.04655 0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62436 -0.00002 0.00002 -0.00002 0.00000 2.62437 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00001 -0.00000 0.00001 0.00000 2.04230 R39 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65893 -0.00001 0.00001 -0.00000 0.00000 2.65893 R41 2.65791 0.00000 -0.00000 -0.00000 -0.00001 2.65791 R42 2.04304 0.00000 -0.00000 0.00001 0.00000 2.04305 R43 2.62228 -0.00002 0.00000 -0.00001 -0.00001 2.62228 R44 2.04934 0.00001 0.00000 0.00001 0.00001 2.04935 R45 2.62421 -0.00000 0.00000 0.00000 0.00000 2.62421 R46 2.04697 -0.00000 -0.00000 0.00000 -0.00000 2.04697 R47 2.65792 0.00000 -0.00001 0.00000 -0.00001 2.65791 R48 2.04921 0.00001 -0.00000 0.00001 0.00000 2.04921 R49 2.65561 -0.00001 0.00000 -0.00001 -0.00001 2.65560 R50 2.04944 0.00001 -0.00000 0.00001 0.00000 2.04944 R51 2.70569 0.00001 0.00000 0.00001 0.00001 2.70570 A1 1.55721 0.00001 -0.00001 0.00001 -0.00001 1.55721 A2 1.87669 0.00001 0.00005 0.00002 0.00007 1.87676 A3 2.10088 -0.00000 -0.00004 -0.00002 -0.00006 2.10082 A4 1.90634 0.00000 -0.00001 -0.00000 -0.00001 1.90634 A5 2.27580 0.00000 0.00004 0.00002 0.00006 2.27586 A6 1.96329 0.00001 0.00002 0.00000 0.00002 1.96332 A7 1.79249 -0.00001 0.00001 0.00000 0.00002 1.79251 A8 1.79264 0.00003 -0.00001 0.00004 0.00003 1.79267 A9 1.87051 -0.00000 0.00001 0.00002 0.00003 1.87055 A10 1.90425 -0.00001 0.00006 -0.00009 -0.00003 1.90422 A11 1.93095 0.00000 -0.00002 -0.00005 -0.00007 1.93088 A12 1.91931 0.00001 -0.00003 0.00009 0.00006 1.91936 A13 1.90952 0.00000 -0.00002 0.00005 0.00003 1.90955 A14 1.92846 -0.00001 -0.00000 -0.00001 -0.00002 1.92844 A15 1.94479 -0.00001 0.00000 -0.00003 -0.00003 1.94476 A16 1.97887 0.00001 0.00001 0.00004 0.00005 1.97892 A17 1.85193 0.00001 -0.00001 0.00004 0.00003 1.85196 A18 1.91800 0.00000 0.00001 -0.00001 -0.00000 1.91799 A19 1.89630 0.00000 -0.00001 -0.00000 -0.00002 1.89628 A20 1.86962 -0.00001 -0.00000 -0.00004 -0.00004 1.86958 A21 1.95465 -0.00000 0.00003 -0.00007 -0.00005 1.95460 A22 1.88968 -0.00000 -0.00002 -0.00004 -0.00005 1.88963 A23 1.87340 0.00000 0.00001 0.00005 0.00005 1.87346 A24 1.89600 0.00000 -0.00000 -0.00001 -0.00001 1.89598 A25 1.94205 0.00000 -0.00000 0.00003 0.00003 1.94208 A26 1.90698 0.00000 -0.00002 0.00004 0.00003 1.90700 A27 2.14637 -0.00003 0.00002 -0.00002 -0.00000 2.14637 A28 2.10932 0.00002 -0.00001 0.00000 -0.00001 2.10930 A29 2.02749 0.00001 -0.00001 0.00002 0.00001 2.02750 A30 1.92720 -0.00001 0.00002 -0.00004 -0.00002 1.92718 A31 1.93236 0.00000 0.00001 -0.00000 0.00000 1.93237 A32 1.91824 0.00000 0.00001 0.00001 0.00002 1.91826 A33 1.89943 0.00000 -0.00002 0.00001 -0.00001 1.89942 A34 1.89592 0.00000 -0.00002 0.00002 -0.00000 1.89591 A35 1.88987 -0.00000 -0.00000 0.00000 0.00000 1.88987 A36 1.97861 -0.00000 -0.00001 0.00001 -0.00001 1.97860 A37 2.10665 0.00002 -0.00006 0.00002 -0.00005 2.10661 A38 2.19734 -0.00001 0.00008 -0.00003 0.00005 2.19739 A39 2.08116 0.00000 -0.00001 0.00002 0.00001 2.08117 A40 2.04040 0.00001 -0.00001 0.00001 -0.00000 2.04039 A41 2.16163 -0.00001 0.00002 -0.00002 -0.00001 2.16162 A42 2.13331 -0.00001 -0.00000 -0.00001 -0.00001 2.13330 A43 2.05847 -0.00001 0.00002 -0.00003 -0.00001 2.05846 A44 2.09138 0.00001 -0.00001 0.00004 0.00003 2.09140 A45 1.99836 -0.00000 -0.00003 0.00001 -0.00003 1.99833 A46 2.07643 -0.00000 -0.00001 -0.00001 -0.00002 2.07641 A47 2.20839 0.00000 0.00004 0.00001 0.00005 2.20844 A48 2.04657 -0.00000 -0.00001 -0.00000 -0.00001 2.04656 A49 2.11181 0.00000 -0.00003 0.00000 -0.00002 2.11179 A50 2.12480 0.00000 0.00003 0.00000 0.00003 2.12483 A51 2.06776 0.00000 0.00000 -0.00000 0.00000 2.06776 A52 2.12101 0.00000 -0.00001 0.00001 -0.00000 2.12101 A53 2.09441 -0.00000 0.00000 -0.00000 0.00000 2.09441 A54 1.92968 -0.00001 0.00001 -0.00001 -0.00001 1.92967 A55 2.14361 0.00002 -0.00001 0.00003 0.00002 2.14363 A56 2.20988 -0.00000 0.00001 -0.00002 -0.00001 2.20986 A57 1.92728 -0.00002 0.00004 -0.00002 0.00002 1.92730 A58 2.10444 0.00002 -0.00006 0.00003 -0.00002 2.10441 A59 2.25146 -0.00000 0.00002 -0.00001 0.00001 2.25147 A60 2.06892 -0.00001 0.00002 -0.00001 0.00000 2.06893 A61 2.08466 -0.00000 -0.00001 -0.00000 -0.00002 2.08465 A62 2.12960 0.00001 -0.00000 0.00002 0.00001 2.12961 A63 2.12530 -0.00001 0.00002 -0.00000 0.00002 2.12532 A64 2.08828 0.00001 0.00000 -0.00000 -0.00000 2.08828 A65 2.06961 0.00000 -0.00003 0.00000 -0.00002 2.06959 A66 2.00358 -0.00001 -0.00001 -0.00002 -0.00003 2.00356 A67 2.12306 0.00001 0.00002 0.00001 0.00003 2.12310 A68 2.15653 0.00001 -0.00002 0.00001 -0.00001 2.15652 A69 2.11122 -0.00000 0.00001 0.00000 0.00001 2.11123 A70 2.10048 -0.00000 0.00004 -0.00001 0.00003 2.10051 A71 2.07148 0.00000 -0.00005 0.00001 -0.00004 2.07144 A72 2.11103 -0.00001 0.00003 -0.00002 0.00001 2.11104 A73 2.07447 0.00000 -0.00000 -0.00000 -0.00000 2.07446 A74 2.09769 0.00001 -0.00003 0.00002 -0.00001 2.09769 A75 2.09290 0.00001 0.00001 0.00001 0.00002 2.09292 A76 2.09842 -0.00000 -0.00002 0.00001 -0.00001 2.09841 A77 2.09185 -0.00001 0.00001 -0.00001 -0.00001 2.09185 A78 2.09299 0.00001 -0.00001 0.00002 0.00001 2.09300 A79 2.09881 -0.00001 0.00000 -0.00001 -0.00001 2.09880 A80 2.09139 -0.00000 0.00001 -0.00001 -0.00000 2.09139 A81 2.08862 -0.00001 -0.00001 -0.00002 -0.00003 2.08859 A82 2.09629 0.00001 0.00000 0.00001 0.00002 2.09630 A83 2.09828 0.00000 0.00000 0.00001 0.00001 2.09829 A84 3.14107 -0.00000 0.00007 -0.00007 0.00000 3.14108 A85 3.14136 -0.00001 0.00021 -0.00031 -0.00010 3.14126 D1 0.00647 0.00000 -0.00010 0.00021 0.00010 0.00657 D2 3.11333 0.00000 -0.00009 0.00009 0.00000 3.11333 D3 -0.00355 -0.00000 0.00016 -0.00019 -0.00002 -0.00357 D4 3.13479 -0.00000 0.00032 -0.00009 0.00023 3.13502 D5 -2.79503 0.00000 0.00023 0.00026 0.00050 -2.79453 D6 -0.71751 0.00001 0.00024 0.00033 0.00057 -0.71694 D7 1.40757 -0.00000 0.00026 0.00022 0.00048 1.40804 D8 3.12251 -0.00001 -0.00012 -0.00027 -0.00038 3.12212 D9 -0.00184 0.00000 -0.00005 0.00013 0.00009 -0.00176 D10 -0.98992 0.00000 -0.00032 0.00004 -0.00029 -0.99020 D11 1.10011 0.00000 -0.00032 -0.00005 -0.00036 1.09975 D12 -3.12637 0.00001 -0.00034 0.00001 -0.00033 -3.12671 D13 2.13029 -0.00001 -0.00041 -0.00046 -0.00087 2.12943 D14 -2.06286 -0.00001 -0.00041 -0.00054 -0.00095 -2.06381 D15 -0.00616 -0.00000 -0.00043 -0.00048 -0.00092 -0.00708 D16 -0.00301 0.00000 -0.00016 0.00018 0.00002 -0.00299 D17 -3.13874 0.00000 0.00004 -0.00004 -0.00000 -3.13874 D18 -3.12506 0.00001 -0.00008 0.00063 0.00055 -3.12451 D19 0.02239 0.00001 0.00012 0.00041 0.00053 0.02292 D20 -0.00748 -0.00000 0.00001 -0.00016 -0.00015 -0.00763 D21 -3.11221 -0.00000 0.00000 -0.00004 -0.00004 -3.11225 D22 0.00475 -0.00000 0.00012 0.00002 0.00013 0.00488 D23 -3.13408 -0.00000 -0.00009 0.00005 -0.00004 -3.13412 D24 0.00619 -0.00001 0.00024 -0.00041 -0.00017 0.00603 D25 -3.14000 0.00000 -0.00008 0.00006 -0.00002 -3.14002 D26 0.00631 -0.00001 0.00029 -0.00040 -0.00011 0.00619 D27 -3.14142 -0.00000 0.00008 -0.00017 -0.00009 -3.14151 D28 -0.00796 0.00001 -0.00034 0.00052 0.00018 -0.00778 D29 3.13833 0.00000 -0.00001 0.00004 0.00003 3.13836 D30 -0.92082 -0.00000 0.00009 -0.00004 0.00005 -0.92077 D31 1.25394 -0.00000 0.00011 -0.00004 0.00007 1.25401 D32 -2.98193 -0.00000 0.00011 -0.00004 0.00006 -2.98187 D33 -2.98860 0.00000 0.00003 0.00001 0.00004 -2.98856 D34 -0.81384 0.00000 0.00005 0.00001 0.00006 -0.81378 D35 1.23347 0.00000 0.00004 0.00001 0.00005 1.23353 D36 1.17352 0.00000 0.00006 -0.00005 0.00001 1.17352 D37 -2.93491 0.00000 0.00008 -0.00006 0.00002 -2.93488 D38 -0.88759 0.00000 0.00008 -0.00006 0.00002 -0.88757 D39 1.15082 -0.00000 -0.00017 -0.00000 -0.00018 1.15064 D40 -0.93551 0.00000 -0.00017 0.00009 -0.00007 -0.93558 D41 -3.03551 -0.00000 -0.00015 0.00003 -0.00012 -3.03562 D42 -3.08548 -0.00000 -0.00014 0.00002 -0.00012 -3.08561 D43 1.11138 0.00000 -0.00013 0.00011 -0.00002 1.11136 D44 -0.98862 -0.00001 -0.00011 0.00005 -0.00006 -0.98869 D45 -0.97577 0.00000 -0.00019 0.00013 -0.00006 -0.97583 D46 -3.06209 0.00001 -0.00018 0.00022 0.00004 -3.06205 D47 1.12109 0.00000 -0.00016 0.00016 0.00000 1.12109 D48 -3.09918 0.00001 -0.00016 0.00007 -0.00010 -3.09928 D49 0.04784 0.00000 -0.00017 0.00003 -0.00014 0.04769 D50 1.12713 0.00001 -0.00016 0.00004 -0.00012 1.12701 D51 -2.00904 0.00000 -0.00016 0.00000 -0.00016 -2.00920 D52 -0.98841 -0.00001 -0.00011 -0.00009 -0.00020 -0.98860 D53 2.15861 -0.00001 -0.00011 -0.00013 -0.00024 2.15837 D54 1.12748 0.00000 -0.00006 0.00013 0.00007 1.12755 D55 -0.97734 0.00000 -0.00006 0.00014 0.00009 -0.97725 D56 -3.06440 0.00000 -0.00006 0.00013 0.00007 -3.06432 D57 -1.08105 -0.00000 -0.00008 0.00010 0.00002 -1.08103 D58 3.09732 -0.00000 -0.00008 0.00012 0.00004 3.09736 D59 1.01026 -0.00000 -0.00009 0.00011 0.00002 1.01028 D60 -3.12148 0.00000 -0.00007 0.00016 0.00009 -3.12139 D61 1.05689 0.00001 -0.00007 0.00017 0.00010 1.05700 D62 -1.03017 0.00000 -0.00008 0.00016 0.00009 -1.03008 D63 1.96362 0.00001 0.00022 0.00013 0.00035 1.96397 D64 -1.21733 0.00000 0.00023 0.00000 0.00023 -1.21709 D65 -2.13038 -0.00000 0.00024 0.00012 0.00035 -2.13003 D66 0.97186 -0.00000 0.00025 -0.00001 0.00024 0.97209 D67 -0.07333 -0.00000 0.00022 0.00008 0.00031 -0.07302 D68 3.02890 -0.00000 0.00024 -0.00005 0.00019 3.02909 D69 -0.00060 -0.00000 0.00001 -0.00002 -0.00001 -0.00060 D70 -3.14126 -0.00000 0.00001 -0.00001 -0.00001 -3.14126 D71 3.13581 0.00000 0.00002 0.00002 0.00004 3.13584 D72 -0.00485 0.00000 0.00001 0.00002 0.00003 -0.00482 D73 3.14089 0.00000 -0.00000 0.00002 0.00002 3.14090 D74 0.00690 0.00000 -0.00002 0.00004 0.00002 0.00692 D75 0.00436 -0.00000 -0.00001 -0.00002 -0.00003 0.00434 D76 -3.12962 -0.00000 -0.00003 0.00001 -0.00002 -3.12964 D77 -3.13877 -0.00000 -0.00001 -0.00001 -0.00002 -3.13879 D78 0.00299 -0.00000 0.00000 -0.00001 -0.00001 0.00297 D79 0.00191 -0.00000 -0.00001 -0.00001 -0.00002 0.00189 D80 -3.13952 -0.00000 0.00001 -0.00002 -0.00001 -3.13953 D81 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00105 D82 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D83 3.13279 -0.00000 0.00002 -0.00002 0.00000 3.13279 D84 -0.00760 -0.00000 0.00003 -0.00002 0.00000 -0.00760 D85 0.00026 0.00000 -0.00019 0.00014 -0.00005 0.00021 D86 -3.13772 -0.00000 -0.00037 0.00003 -0.00033 -3.13806 D87 3.13884 0.00000 0.00003 0.00010 0.00013 3.13898 D88 0.00086 -0.00000 -0.00014 -0.00001 -0.00015 0.00071 D89 -3.06906 -0.00000 -0.00236 -0.00003 -0.00238 -3.07144 D90 0.07320 -0.00000 -0.00236 -0.00002 -0.00239 0.07081 D91 0.07567 -0.00000 -0.00259 0.00002 -0.00258 0.07309 D92 -3.06526 -0.00000 -0.00260 0.00002 -0.00258 -3.06784 D93 -3.14142 0.00000 -0.00000 0.00001 0.00000 -3.14142 D94 0.00177 -0.00000 -0.00000 -0.00000 -0.00001 0.00177 D95 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 D96 -3.13999 -0.00000 -0.00002 0.00000 -0.00001 -3.14000 D97 3.14104 -0.00000 0.00001 -0.00000 0.00001 3.14104 D98 -0.00217 0.00000 0.00001 0.00001 0.00001 -0.00216 D99 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00174 D100 3.13823 0.00000 0.00000 0.00001 0.00001 3.13824 D101 -3.13778 -0.00000 -0.00015 0.00001 -0.00015 -3.13793 D102 0.00926 -0.00000 -0.00033 0.00001 -0.00032 0.00894 D103 0.00316 -0.00000 -0.00014 0.00000 -0.00014 0.00301 D104 -3.13299 -0.00000 -0.00032 0.00000 -0.00032 -3.13331 D105 3.13850 -0.00000 0.00012 -0.00001 0.00011 3.13861 D106 -0.00115 -0.00000 0.00011 -0.00001 0.00010 -0.00105 D107 -0.00245 0.00000 0.00011 -0.00000 0.00011 -0.00234 D108 3.14108 0.00000 0.00010 -0.00000 0.00010 3.14118 D109 -0.00176 0.00000 0.00008 -0.00000 0.00008 -0.00168 D110 -3.14068 0.00000 -0.00001 -0.00000 -0.00001 -3.14070 D111 3.13447 0.00000 0.00026 -0.00001 0.00025 3.13472 D112 -0.00445 0.00000 0.00016 -0.00000 0.00016 -0.00429 D113 0.00037 -0.00000 -0.00002 0.00001 -0.00001 0.00035 D114 -3.14023 -0.00000 -0.00004 -0.00000 -0.00004 -3.14027 D115 3.13999 0.00000 -0.00001 0.00001 0.00000 3.13999 D116 -0.00061 0.00000 -0.00003 0.00000 -0.00003 -0.00063 D117 -0.00039 0.00000 0.00002 0.00001 0.00002 -0.00036 D118 -3.14114 0.00000 -0.00003 0.00001 -0.00002 -3.14116 D119 3.13854 0.00000 0.00011 0.00000 0.00012 3.13866 D120 -0.00221 0.00000 0.00007 0.00001 0.00007 -0.00213 D121 0.00108 -0.00000 -0.00005 -0.00001 -0.00006 0.00102 D122 -3.14136 -0.00000 -0.00000 -0.00001 -0.00001 -3.14137 D123 -3.14150 -0.00000 -0.00003 -0.00000 -0.00003 -3.14153 D124 -0.00075 -0.00000 0.00002 -0.00000 0.00001 -0.00074 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.008216 0.000006 NO RMS Displacement 0.001290 0.000004 NO Predicted change in Energy=-4.377507D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760306 -1.786490 2.573647 2 9 0 -3.575814 -1.121505 1.750239 3 9 0 -7.051719 -1.124677 -1.408935 4 8 0 -0.882080 0.263943 -1.286878 5 7 0 -2.113714 2.063943 0.703355 6 7 0 1.549316 -1.024289 0.243370 7 7 0 -1.793023 2.767371 -0.418670 8 7 0 -3.439714 3.817690 0.724005 9 7 0 8.659133 1.015665 -1.650918 10 6 0 -1.571403 -0.221082 -0.150317 11 6 0 -0.894292 -1.580059 0.258444 12 6 0 -1.434472 0.809777 1.006424 13 6 0 -3.057821 -0.467916 -0.480502 14 6 0 -0.816968 -2.551092 -0.934115 15 6 0 0.477694 -1.406790 0.870787 16 6 0 -3.986815 -0.901783 0.470270 17 6 0 -3.548183 -0.269125 -1.777295 18 6 0 2.663091 -0.995784 1.065968 19 6 0 -5.327338 -1.129807 0.193272 20 6 0 -4.886089 -0.484301 -2.107775 21 6 0 -3.096155 2.706981 1.364540 22 6 0 2.422572 -1.377793 2.364577 23 6 0 -5.753879 -0.911223 -1.111120 24 6 0 3.957313 -0.571971 0.501160 25 6 0 -2.619230 3.804193 -0.359190 26 6 0 5.141778 -0.600326 1.260114 27 6 0 4.022183 -0.124602 -0.830719 28 6 0 6.350296 -0.193442 0.712850 29 6 0 5.226165 0.284203 -1.389034 30 6 0 6.401802 0.253453 -0.619775 31 6 0 7.646633 0.673732 -1.188807 32 1 0 -1.536190 -2.019890 1.026324 33 1 0 -0.374724 1.022945 1.160073 34 1 0 -1.861330 0.424711 1.931472 35 1 0 -0.165477 -2.148792 -1.710756 36 1 0 -1.809113 -2.720989 -1.359182 37 1 0 -0.415391 -3.513316 -0.605282 38 1 0 -1.065039 1.222512 -1.355635 39 1 0 -2.850600 0.056080 -2.539339 40 1 0 -6.007646 -1.464155 0.966742 41 1 0 -5.253325 -0.327001 -3.115274 42 1 0 -3.516923 2.340143 2.289950 43 1 0 3.111630 -1.438576 3.193771 44 1 0 -2.622128 4.571578 -1.120743 45 1 0 5.126135 -0.947305 2.287458 46 1 0 3.113104 -0.101286 -1.419257 47 1 0 7.256130 -0.220997 1.308353 48 1 0 5.262911 0.628263 -2.416871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463423 0.000000 3 F 8.793560 4.697053 0.000000 4 O 4.669622 4.289493 6.325157 0.000000 5 N 5.155950 3.657975 6.246035 2.952617 0.000000 6 N 2.575593 5.342944 8.758881 3.148474 4.813164 7 N 6.017566 4.796443 6.616838 2.801920 1.362568 8 N 7.243493 5.046517 6.482516 4.818118 2.198712 9 N 9.385654 12.877472 15.857821 9.577701 11.076810 10 C 3.912462 2.905261 5.695127 1.414986 2.498839 11 C 2.853152 3.102625 6.395423 2.405933 3.868292 12 C 3.743507 2.977995 6.413231 2.421220 1.458134 13 C 5.064046 2.381533 4.152655 2.433046 2.950112 14 C 3.921328 4.106178 6.413441 2.837800 5.065709 15 C 1.767421 4.157613 7.872026 3.048910 4.334676 16 C 5.267074 1.362174 3.602045 3.753115 3.515447 17 C 6.308421 3.629161 3.625248 2.762748 3.695204 18 C 2.553214 6.277576 10.025931 4.437457 5.684301 19 C 6.569386 2.343513 2.353844 4.888119 4.559342 20 C 7.449375 4.123969 2.363982 4.155218 4.699155 21 C 6.043635 3.877647 6.166056 4.230908 1.347536 22 C 1.724491 6.035207 10.201257 5.191256 5.931534 23 C 7.535132 3.602161 1.348571 5.014613 5.039319 24 C 3.998889 7.655729 11.187168 5.226428 6.621653 25 C 7.160903 5.443091 6.711384 4.051131 2.100718 26 C 4.725425 8.746899 12.493204 6.597044 7.749224 27 C 4.999142 8.086081 11.133992 4.940732 6.692708 28 C 6.103142 10.023229 13.600852 7.517670 8.759871 29 C 6.319376 9.450179 12.358470 6.109132 7.837053 30 C 6.796012 10.346994 13.546927 7.314373 8.805825 31 C 8.223761 11.739002 14.809601 8.539115 10.038791 32 H 2.778953 2.343334 6.095323 3.315820 4.137093 33 H 3.343563 3.897940 7.469561 2.611717 2.077584 34 H 3.489237 2.315833 6.363887 3.367870 2.063747 35 H 4.398233 4.966306 6.968517 2.552349 5.231701 36 H 4.789817 3.917662 5.480475 3.126410 5.219426 37 H 3.803917 4.610587 7.098754 3.866531 5.975170 38 H 5.274963 4.630859 6.430589 0.978292 2.459098 39 H 6.525054 4.507007 4.507927 2.342421 3.884530 40 H 6.963564 2.577806 2.617093 5.859740 5.261136 41 H 8.405813 5.207542 2.604247 4.774938 5.491420 42 H 5.950149 3.503964 6.179119 4.903743 2.136016 43 H 2.456485 6.848811 11.161411 6.238950 6.765651 44 H 8.094098 6.446957 7.221611 4.648773 3.142301 45 H 4.454951 8.720255 12.727722 7.095184 7.999525 46 H 4.931415 7.471825 10.216215 4.014026 6.042625 47 H 6.800548 10.878289 14.591601 8.555749 9.663382 48 H 7.142111 9.927212 12.479537 6.258635 8.137050 6 7 8 9 10 6 N 0.000000 7 N 5.097667 0.000000 8 N 6.968945 2.262845 0.000000 9 N 7.635394 10.669324 12.644118 0.000000 10 C 3.246385 3.008650 4.535053 10.413703 0.000000 11 C 2.506058 4.490696 5.985952 10.082231 1.572382 12 C 3.584556 2.447780 3.626059 10.439575 1.555465 13 C 4.696728 3.474280 4.468008 11.868357 1.542527 14 C 3.052360 5.431797 7.084459 10.150471 2.571471 15 C 1.299358 4.923665 6.531679 8.897372 2.578247 16 C 5.542133 4.366421 4.757849 12.965187 2.585092 17 C 5.535147 3.761218 4.792737 12.275391 2.560668 18 C 1.384909 6.018507 7.780148 6.883308 4.473304 19 C 6.877646 5.296589 5.321892 14.269739 3.879547 20 C 6.872693 4.795155 5.349590 13.635676 3.858506 21 C 6.062986 2.209443 1.327401 12.253176 3.632246 22 C 2.321004 6.534530 8.003182 7.794071 4.859476 23 C 7.428599 5.449764 5.575452 14.551262 4.346556 24 C 2.463635 6.712947 8.604347 5.409172 5.578014 25 C 6.407346 1.327085 1.358929 11.689564 4.164661 26 C 3.757565 7.889940 9.666866 4.843277 6.870221 27 C 2.842213 6.507681 8.581302 4.845023 5.635641 28 C 4.894908 8.738443 10.579868 3.518533 7.968634 29 C 4.230380 7.508444 9.594161 3.519786 6.927962 30 C 5.091587 8.574110 10.552960 2.596107 8.001097 31 C 6.489351 9.699666 11.681199 1.164312 9.319406 32 H 3.335354 5.007179 6.147532 10.969359 2.149753 33 H 2.955240 2.747184 4.170722 9.461094 2.167202 34 H 4.072074 3.319019 3.932122 11.129370 2.198852 35 H 2.832602 5.337326 7.228250 9.375027 2.850906 36 H 4.089744 5.568385 7.053570 11.118987 2.787005 37 H 3.282612 6.432708 8.040970 10.195686 3.518831 38 H 3.799971 1.947936 4.086433 9.730853 1.947602 39 H 5.316947 3.600945 5.014597 11.583784 2.724075 40 H 7.604237 6.130923 5.878017 15.103511 4.740602 41 H 7.618571 5.368473 5.933608 14.053597 4.728502 42 H 6.416748 3.238977 2.154366 12.866274 4.037304 43 H 3.364123 7.402387 8.754895 7.763318 5.881838 44 H 7.111644 2.106060 2.154040 11.840289 5.001534 45 H 4.120419 8.306424 9.925892 5.643239 7.164298 46 H 2.462051 5.770654 7.930408 5.662128 4.854808 47 H 5.860647 9.685046 11.447862 3.500719 8.947237 48 H 4.857839 7.639031 9.786380 3.503012 7.250275 11 12 13 14 15 11 C 0.000000 12 C 2.561754 0.000000 13 C 2.542393 2.545331 0.000000 14 C 1.539832 3.929688 3.093026 0.000000 15 C 1.512393 2.930520 3.899659 2.498650 0.000000 16 C 3.173111 3.119512 1.398299 3.839330 4.510798 17 C 3.592481 3.657991 1.400587 3.657576 4.951192 18 C 3.694380 4.478126 5.949710 4.304663 2.232258 19 C 4.456329 4.424659 2.458206 4.861531 5.850995 20 C 4.768031 4.825612 2.447621 4.712414 6.204272 21 C 4.944731 2.547317 3.672277 6.174613 5.471682 22 C 3.934246 4.637545 6.241559 4.769971 2.452508 23 C 5.092999 5.109121 2.804092 5.205150 6.557900 24 C 4.961172 5.588905 7.084250 5.363833 3.597401 25 C 5.687447 3.497868 4.296276 6.630862 6.185315 26 C 6.196560 6.730513 8.383359 6.642800 4.749277 27 C 5.241789 5.832944 7.096969 5.414419 4.135520 28 C 7.390077 7.854632 9.487470 7.722738 5.998717 29 C 6.606788 7.097784 8.367529 6.690688 5.523968 30 C 7.574036 8.022543 9.488110 7.750802 6.330342 31 C 8.951062 9.343661 10.788438 9.060734 7.743654 32 H 1.093217 2.831564 2.644714 2.154711 2.110880 33 H 2.803305 1.091840 3.480397 4.165927 2.591123 34 H 2.784472 1.089126 2.836546 4.261183 3.154438 35 H 2.175403 4.212665 3.564341 1.090622 2.761993 36 H 2.180672 4.266468 2.721707 1.092656 3.453892 37 H 2.170911 4.724961 4.033916 1.093284 2.722836 38 H 3.238643 2.426140 2.755827 3.805168 3.774945 39 H 3.785720 3.891775 2.134554 3.675560 4.984625 40 H 5.163478 5.107471 3.433434 5.633633 6.486304 41 H 5.652725 5.732739 3.432509 5.420820 7.063937 42 H 5.135483 2.885491 3.971318 6.450467 5.657782 43 H 4.968256 5.523279 7.246005 5.806119 3.512105 44 H 6.536836 4.481799 5.098651 7.350229 7.022534 45 H 6.384576 6.911580 8.652661 6.947744 4.881197 46 H 4.589191 5.233967 6.252679 4.656434 3.727469 47 H 8.329389 8.756724 10.470843 8.696719 6.895270 48 H 7.067188 7.523751 8.613113 7.019387 6.152108 16 17 18 19 20 16 C 0.000000 17 C 2.375754 0.000000 18 C 6.677196 6.869650 0.000000 19 C 1.387704 2.790932 8.039061 0.000000 20 C 2.762119 1.394816 8.205143 2.430266 0.000000 21 C 3.823110 4.351168 6.853358 4.590315 5.044315 22 C 6.700390 7.350793 1.374833 8.052153 8.614916 23 C 2.371371 2.391898 8.694380 1.389660 1.388756 24 C 7.951032 7.849557 1.474326 9.306488 9.220628 25 C 4.970362 4.412017 7.278307 5.655388 5.156295 26 C 9.167658 9.211458 2.517533 10.536645 10.578953 27 C 8.151113 7.630683 2.490685 9.458992 9.006529 28 C 10.364191 10.207175 3.789977 11.726631 11.588652 29 C 9.473256 8.800346 3.772897 10.764736 10.166852 30 C 10.509335 10.030709 4.287223 11.838377 11.409421 31 C 11.856302 11.249853 5.719002 13.171439 12.619614 32 H 2.750441 3.869571 4.322536 3.982340 4.837606 33 H 4.150615 4.513138 3.648622 5.486112 5.770878 34 H 2.900411 4.133017 4.820506 4.177449 5.127473 35 H 4.573241 3.870435 4.128005 5.595396 5.021188 36 H 3.376210 3.034933 5.371991 4.161715 3.876976 37 H 4.553241 4.659697 4.313710 5.517792 5.605315 38 H 4.047633 2.927248 4.968294 5.108787 4.251982 39 H 3.356521 1.083093 6.671239 3.873979 2.149762 40 H 2.155574 3.873860 8.683944 1.082988 3.416234 41 H 3.845848 2.168190 8.977733 3.405356 1.083817 42 H 3.747280 4.832363 7.128752 4.440069 5.402970 43 H 7.621911 8.392390 2.219189 8.961836 9.642641 44 H 5.861005 4.972027 7.981902 6.445975 5.626871 45 H 9.292476 9.603433 2.749723 10.662739 10.944271 46 H 7.390532 6.673012 2.679362 8.654430 8.037900 47 H 11.294674 11.236401 4.664231 12.665425 12.616368 48 H 9.809896 8.879737 4.639694 11.047942 10.214477 21 22 23 24 25 21 C 0.000000 22 C 6.938429 0.000000 23 C 5.126772 8.896770 0.000000 24 C 7.826133 2.545015 9.849964 0.000000 25 C 2.098232 7.726037 5.711968 7.946189 0.000000 26 C 8.877653 3.036178 11.155033 1.407044 9.069464 27 C 7.969175 3.786709 9.811666 1.406503 7.730855 28 C 9.903160 4.422432 12.261857 2.431967 9.878398 29 C 9.094671 4.971113 11.048423 2.432253 8.660319 30 C 10.008420 5.234653 12.221230 2.813067 9.698178 31 C 11.227696 6.642748 13.494141 4.244861 10.764571 32 H 4.989107 4.227884 4.856616 5.705334 6.083795 33 H 3.206863 3.878046 6.150987 4.663097 3.883465 34 H 2.656118 4.667806 5.118010 6.074188 4.152402 35 H 6.451733 4.888843 5.755117 4.937240 6.579184 36 H 6.207898 5.794628 4.347179 6.428905 6.650884 37 H 7.053992 4.629747 5.960388 5.384818 7.646137 38 H 3.705190 5.724071 5.157309 5.647289 3.173876 39 H 4.725235 7.342392 3.377057 7.482430 4.342227 40 H 5.102293 8.545757 2.165096 10.015646 6.402729 41 H 5.824702 9.489590 2.146743 9.898204 5.621496 42 H 1.080740 7.007582 5.209859 8.218538 3.157093 43 H 7.685592 1.079842 9.869521 2.952344 8.541247 44 H 3.142938 8.543505 6.314196 8.507391 1.081135 45 H 9.044978 2.738708 11.398524 2.167460 9.464256 46 H 7.361439 4.052617 8.909227 2.149939 7.016848 47 H 10.758532 5.081050 13.251060 3.414225 10.793775 48 H 9.407131 5.912193 11.200208 3.414682 8.743496 26 27 28 29 30 26 C 0.000000 27 C 2.418965 0.000000 28 C 1.387648 2.794182 0.000000 29 C 2.794190 1.388672 2.430994 0.000000 30 C 2.418798 2.418679 1.406506 1.405285 0.000000 31 C 3.727565 3.728566 2.459427 2.459774 1.431795 32 H 6.831184 6.159240 8.101286 7.541369 8.419587 33 H 5.751245 4.961140 6.848759 6.197875 7.048495 34 H 7.109496 6.522818 8.324538 7.828032 8.649712 35 H 6.276207 4.733742 7.221673 5.923916 7.077442 36 H 7.724818 6.405038 8.789639 7.650308 8.764311 37 H 6.545788 5.588046 7.650722 6.845624 7.788637 38 H 6.977783 5.288674 7.827563 6.360879 7.565333 39 H 8.873827 7.084290 9.761940 8.161456 9.451487 40 H 11.186685 10.277292 12.425695 11.610553 12.627810 41 H 11.281706 9.554852 12.219508 10.638288 11.933416 42 H 9.202174 8.523594 10.308651 9.705843 10.545229 43 H 2.926293 4.330376 4.265476 5.333041 5.313316 44 H 9.627840 8.141565 10.323365 8.947026 10.016410 45 H 1.084470 3.408604 2.132199 3.878558 3.394283 46 H 3.397586 1.083211 3.877343 2.148149 3.403020 47 H 2.148651 3.878574 1.084397 3.413485 2.161633 48 H 3.878701 2.149904 3.413614 1.084516 2.160349 31 32 33 34 35 31 C 0.000000 32 H 9.822761 0.000000 33 H 8.365486 3.259714 0.000000 34 H 10.009970 2.626991 1.778464 0.000000 35 H 8.322749 3.063834 4.283149 4.771232 0.000000 36 H 10.048099 2.501333 4.735099 4.552642 1.775543 37 H 9.103192 2.479648 4.867834 4.902440 1.773825 38 H 8.730533 4.050788 2.616323 3.475001 3.507280 39 H 10.601760 4.330274 4.555265 4.593766 3.571819 40 H 13.987719 4.506252 6.160588 4.657301 6.462867 41 H 13.081347 5.816855 6.625835 6.127017 5.583707 42 H 11.811166 4.952771 3.589574 2.557025 6.883921 43 H 6.650946 5.161199 4.727544 5.458531 5.941231 44 H 10.983864 7.016881 4.779722 5.204934 7.179598 45 H 4.589672 6.864944 5.950826 7.129783 6.740212 46 H 4.605068 5.592659 4.481271 6.020718 3.876383 47 H 2.681201 8.978888 7.733001 9.161511 8.240853 48 H 2.681854 8.068214 6.688291 8.348911 6.138243 36 37 38 39 40 36 H 0.000000 37 H 1.771612 0.000000 38 H 4.013085 4.838712 0.000000 39 H 3.192111 4.734069 2.439251 0.000000 40 H 4.961575 6.159841 6.086129 4.956879 0.000000 41 H 4.547266 6.313341 4.799902 2.500308 4.304064 42 H 6.468989 7.229443 4.533334 5.383582 4.735743 43 H 6.825516 5.583657 6.724808 8.405398 9.387305 44 H 7.341620 8.396482 3.700804 4.738602 7.228375 45 H 8.033779 6.757282 7.504056 9.377262 11.223747 46 H 5.576259 4.975417 4.383305 6.070017 9.525674 47 H 9.774678 8.564671 8.855642 10.817924 13.326285 48 H 7.896183 7.257936 6.443780 8.134583 11.952091 41 42 43 44 45 41 H 0.000000 42 H 6.272574 0.000000 43 H 10.536228 7.683314 0.000000 44 H 5.907405 4.172863 9.360179 0.000000 45 H 11.717827 9.247149 2.262958 10.104923 0.000000 46 H 8.539587 7.979727 4.802955 7.403894 4.302067 47 H 13.268992 11.116727 4.713192 11.244966 2.454190 48 H 10.582604 10.107926 6.354458 8.910865 4.963047 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479747 4.309461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691174 0.0621913 0.0589819 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0167599977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105860.chk" B after Tr= 0.000025 -0.000116 0.000009 Rot= 1.000000 -0.000047 -0.000006 0.000004 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= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3405 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1635 726. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44044708 A.U. after 7 cycles NFock= 7 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 -0.000018693 0.000010530 -0.000048803 2 9 0.000001633 0.000002970 -0.000005213 3 9 -0.000005738 -0.000000832 0.000002008 4 8 0.000024138 -0.000009038 -0.000011992 5 7 -0.000001343 0.000018976 0.000048252 6 7 0.000018074 0.000011287 0.000015563 7 7 0.000014468 0.000015989 -0.000025971 8 7 0.000031887 -0.000020245 -0.000009767 9 7 -0.000024015 -0.000003782 0.000012963 10 6 -0.000017814 -0.000026285 0.000034318 11 6 -0.000004641 0.000022464 -0.000021332 12 6 0.000002359 -0.000006351 -0.000018279 13 6 -0.000001936 0.000011371 -0.000066998 14 6 0.000003585 -0.000011184 -0.000022433 15 6 0.000001142 -0.000024993 0.000060310 16 6 -0.000017445 -0.000016044 0.000040742 17 6 0.000009300 0.000005150 0.000014870 18 6 -0.000028165 -0.000007448 -0.000017700 19 6 0.000006280 0.000000822 0.000006475 20 6 -0.000028931 -0.000008672 0.000013289 21 6 -0.000010273 -0.000018782 -0.000013003 22 6 0.000019239 -0.000003538 0.000015254 23 6 0.000023159 0.000010808 -0.000023284 24 6 0.000019689 -0.000000899 -0.000000021 25 6 -0.000030588 0.000005557 0.000023885 26 6 0.000013086 0.000008703 -0.000014345 27 6 -0.000005550 0.000007724 -0.000021428 28 6 -0.000032496 -0.000009045 0.000006566 29 6 0.000004849 -0.000005980 0.000026729 30 6 -0.000000205 0.000006460 -0.000011359 31 6 0.000028569 0.000009493 -0.000018536 32 1 0.000007071 -0.000004433 0.000006140 33 1 0.000002707 -0.000000059 -0.000000712 34 1 -0.000009720 -0.000002189 0.000002401 35 1 -0.000003144 0.000005653 0.000006782 36 1 -0.000000157 0.000000907 -0.000002880 37 1 -0.000002566 0.000000037 -0.000003330 38 1 -0.000001656 0.000015938 0.000000122 39 1 0.000007053 0.000000875 0.000007221 40 1 -0.000001229 -0.000003135 -0.000001389 41 1 -0.000002060 0.000002477 0.000000911 42 1 -0.000002003 0.000005865 0.000011141 43 1 0.000008134 -0.000000063 -0.000004821 44 1 0.000000788 0.000001171 0.000003017 45 1 -0.000003273 -0.000004867 0.000008040 46 1 0.000000942 0.000001010 0.000002596 47 1 0.000006517 0.000000297 0.000001272 48 1 -0.000001029 0.000005332 -0.000007271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066998 RMS 0.000016341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039588 RMS 0.000007979 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= -5.82D-08 DEPred=-4.38D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.54D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00069 0.00245 0.00320 0.00389 0.00636 Eigenvalues --- 0.00720 0.00959 0.01211 0.01437 0.01483 Eigenvalues --- 0.01629 0.01739 0.01827 0.01916 0.01998 Eigenvalues --- 0.02017 0.02081 0.02087 0.02109 0.02116 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02243 Eigenvalues --- 0.02386 0.02415 0.02446 0.02889 0.03252 Eigenvalues --- 0.03760 0.04819 0.05033 0.05228 0.05517 Eigenvalues --- 0.05622 0.05675 0.05820 0.06175 0.06675 Eigenvalues --- 0.07228 0.08137 0.08248 0.09392 0.12862 Eigenvalues --- 0.14732 0.15975 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16022 Eigenvalues --- 0.16038 0.16090 0.16155 0.16333 0.17177 Eigenvalues --- 0.17921 0.19098 0.19689 0.21947 0.22325 Eigenvalues --- 0.22631 0.23255 0.23498 0.23775 0.24187 Eigenvalues --- 0.24358 0.24789 0.24904 0.25002 0.25041 Eigenvalues --- 0.25099 0.25353 0.25656 0.25764 0.26261 Eigenvalues --- 0.26861 0.27422 0.27666 0.28575 0.30504 Eigenvalues --- 0.31208 0.32386 0.33178 0.33792 0.34431 Eigenvalues --- 0.34523 0.34591 0.34687 0.34824 0.35105 Eigenvalues --- 0.35345 0.35436 0.35448 0.35532 0.35584 Eigenvalues --- 0.35618 0.35641 0.35880 0.35975 0.36138 Eigenvalues --- 0.36600 0.40511 0.40764 0.41133 0.41858 Eigenvalues --- 0.42430 0.42504 0.43505 0.44901 0.45550 Eigenvalues --- 0.46084 0.46190 0.46730 0.46967 0.47066 Eigenvalues --- 0.47543 0.47838 0.48662 0.50101 0.51256 Eigenvalues --- 0.51987 0.53697 0.54437 0.58838 0.60653 Eigenvalues --- 0.63015 0.65751 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.74249727D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.88863 -0.57055 -0.76808 0.45000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101280 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33994 -0.00004 -0.00002 -0.00008 -0.00010 3.33984 R2 3.25882 0.00002 0.00001 0.00002 0.00003 3.25884 R3 2.57414 -0.00000 0.00000 -0.00002 -0.00001 2.57412 R4 2.54843 0.00001 0.00002 0.00001 0.00003 2.54846 R5 2.67394 0.00002 0.00002 0.00004 0.00006 2.67399 R6 1.84870 0.00001 0.00000 0.00001 0.00001 1.84872 R7 2.57488 0.00003 0.00004 0.00003 0.00007 2.57495 R8 2.75547 0.00001 -0.00001 0.00001 0.00001 2.75548 R9 2.54647 -0.00001 -0.00002 -0.00001 -0.00003 2.54645 R10 2.45543 0.00001 -0.00002 0.00003 0.00000 2.45543 R11 2.61710 -0.00002 -0.00001 -0.00002 -0.00003 2.61707 R12 2.50783 0.00000 0.00001 -0.00000 0.00001 2.50783 R13 2.50842 -0.00001 -0.00000 -0.00000 -0.00000 2.50842 R14 2.56800 -0.00003 -0.00002 -0.00001 -0.00004 2.56797 R15 2.20023 -0.00003 -0.00001 -0.00000 -0.00001 2.20022 R16 2.97137 -0.00001 0.00000 -0.00005 -0.00004 2.97133 R17 2.93940 0.00000 -0.00001 0.00001 0.00000 2.93940 R18 2.91495 0.00001 -0.00003 0.00004 0.00000 2.91496 R19 2.90986 0.00001 0.00002 0.00001 0.00003 2.90989 R20 2.85801 0.00001 0.00002 0.00001 0.00003 2.85804 R21 2.06588 0.00000 0.00001 0.00001 0.00001 2.06589 R22 2.06328 0.00000 -0.00001 0.00000 -0.00000 2.06328 R23 2.05815 0.00001 0.00001 0.00000 0.00001 2.05816 R24 2.64240 0.00003 0.00002 0.00002 0.00004 2.64244 R25 2.64673 -0.00002 -0.00002 -0.00002 -0.00004 2.64669 R26 2.06098 -0.00001 -0.00000 -0.00001 -0.00001 2.06096 R27 2.06482 0.00000 0.00001 -0.00000 0.00001 2.06483 R28 2.06601 -0.00000 0.00000 -0.00000 0.00000 2.06601 R29 2.62238 -0.00001 0.00001 -0.00001 -0.00000 2.62238 R30 2.63582 0.00002 0.00000 0.00002 0.00003 2.63585 R31 2.04675 -0.00000 0.00001 -0.00001 -0.00000 2.04675 R32 2.59806 0.00000 0.00001 0.00001 0.00001 2.59807 R33 2.78607 0.00001 0.00000 0.00001 0.00002 2.78609 R34 2.62608 0.00001 -0.00001 0.00001 0.00000 2.62608 R35 2.04655 0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62437 -0.00002 -0.00001 -0.00002 -0.00003 2.62434 R37 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04811 R38 2.04230 0.00000 0.00001 0.00000 0.00001 2.04231 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65893 -0.00001 -0.00000 -0.00000 -0.00000 2.65892 R41 2.65791 0.00001 0.00000 -0.00001 -0.00000 2.65790 R42 2.04305 0.00000 0.00000 0.00000 0.00001 2.04306 R43 2.62228 -0.00002 -0.00002 0.00000 -0.00002 2.62225 R44 2.04935 0.00001 0.00002 0.00000 0.00002 2.04937 R45 2.62421 -0.00000 -0.00000 0.00001 0.00001 2.62422 R46 2.04697 -0.00000 -0.00000 0.00000 -0.00000 2.04697 R47 2.65791 0.00001 -0.00000 0.00000 0.00000 2.65791 R48 2.04921 0.00001 0.00001 -0.00000 0.00001 2.04922 R49 2.65560 -0.00001 -0.00001 -0.00001 -0.00002 2.65559 R50 2.04944 0.00001 0.00001 0.00000 0.00001 2.04945 R51 2.70570 0.00001 0.00001 0.00000 0.00001 2.70571 A1 1.55721 0.00001 -0.00000 0.00003 0.00002 1.55723 A2 1.87676 0.00000 0.00007 -0.00003 0.00004 1.87680 A3 2.10082 0.00001 -0.00004 0.00002 -0.00003 2.10080 A4 1.90634 0.00000 -0.00002 0.00002 0.00000 1.90634 A5 2.27586 -0.00001 0.00005 -0.00004 0.00001 2.27587 A6 1.96332 0.00001 0.00002 -0.00000 0.00002 1.96334 A7 1.79251 -0.00001 0.00002 -0.00002 -0.00001 1.79250 A8 1.79267 0.00002 0.00003 0.00002 0.00005 1.79272 A9 1.87055 -0.00001 0.00002 -0.00005 -0.00003 1.87051 A10 1.90422 0.00000 -0.00001 0.00000 -0.00001 1.90420 A11 1.93088 0.00001 -0.00008 0.00012 0.00004 1.93092 A12 1.91936 0.00000 0.00007 -0.00008 -0.00001 1.91936 A13 1.90955 0.00000 0.00003 -0.00001 0.00003 1.90957 A14 1.92844 -0.00001 -0.00002 0.00001 -0.00001 1.92842 A15 1.94476 -0.00001 -0.00004 0.00002 -0.00002 1.94474 A16 1.97892 0.00000 0.00005 -0.00004 0.00002 1.97893 A17 1.85196 0.00000 0.00005 -0.00001 0.00004 1.85200 A18 1.91799 0.00001 0.00000 0.00002 0.00002 1.91801 A19 1.89628 0.00000 0.00000 0.00000 0.00001 1.89629 A20 1.86958 -0.00001 -0.00007 0.00000 -0.00006 1.86951 A21 1.95460 0.00002 -0.00002 0.00009 0.00006 1.95467 A22 1.88963 -0.00000 -0.00004 0.00001 -0.00003 1.88960 A23 1.87346 -0.00001 0.00003 -0.00005 -0.00002 1.87344 A24 1.89598 -0.00000 -0.00001 0.00000 -0.00001 1.89598 A25 1.94208 -0.00001 0.00002 -0.00005 -0.00003 1.94205 A26 1.90700 0.00001 0.00003 -0.00001 0.00002 1.90703 A27 2.14637 -0.00003 -0.00003 -0.00007 -0.00010 2.14627 A28 2.10930 0.00002 0.00000 0.00007 0.00007 2.10937 A29 2.02750 0.00001 0.00003 -0.00000 0.00003 2.02753 A30 1.92718 -0.00001 -0.00004 -0.00002 -0.00005 1.92713 A31 1.93237 0.00000 0.00000 -0.00000 0.00000 1.93237 A32 1.91826 0.00000 0.00003 -0.00000 0.00002 1.91828 A33 1.89942 0.00000 -0.00000 0.00001 0.00000 1.89942 A34 1.89591 0.00000 0.00001 0.00002 0.00002 1.89594 A35 1.88987 -0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.97860 -0.00000 -0.00000 -0.00000 -0.00000 1.97860 A37 2.10661 0.00002 -0.00002 0.00004 0.00002 2.10662 A38 2.19739 -0.00001 0.00002 -0.00002 -0.00001 2.19738 A39 2.08117 -0.00000 0.00002 -0.00003 -0.00001 2.08116 A40 2.04039 0.00001 0.00001 0.00003 0.00003 2.04043 A41 2.16162 -0.00001 -0.00002 -0.00000 -0.00002 2.16160 A42 2.13330 -0.00000 -0.00002 0.00000 -0.00002 2.13328 A43 2.05846 -0.00001 -0.00003 -0.00001 -0.00004 2.05842 A44 2.09140 0.00001 0.00005 0.00001 0.00006 2.09146 A45 1.99833 0.00000 -0.00002 0.00001 -0.00001 1.99832 A46 2.07641 0.00000 -0.00002 0.00001 -0.00001 2.07640 A47 2.20844 -0.00000 0.00003 -0.00002 0.00002 2.20846 A48 2.04656 -0.00000 -0.00001 0.00000 -0.00001 2.04655 A49 2.11179 0.00000 -0.00002 0.00002 0.00000 2.11179 A50 2.12483 -0.00000 0.00003 -0.00002 0.00001 2.12485 A51 2.06776 0.00000 -0.00000 -0.00000 -0.00000 2.06776 A52 2.12101 0.00000 0.00000 0.00001 0.00001 2.12102 A53 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A54 1.92967 -0.00001 0.00000 -0.00003 -0.00002 1.92965 A55 2.14363 0.00001 0.00003 0.00003 0.00006 2.14369 A56 2.20986 -0.00001 -0.00003 -0.00000 -0.00004 2.20983 A57 1.92730 -0.00001 -0.00000 -0.00003 -0.00003 1.92726 A58 2.10441 0.00002 0.00001 0.00002 0.00003 2.10445 A59 2.25147 -0.00000 -0.00001 0.00001 -0.00000 2.25147 A60 2.06893 -0.00001 -0.00001 -0.00001 -0.00002 2.06890 A61 2.08465 0.00000 -0.00002 0.00001 -0.00001 2.08464 A62 2.12961 0.00001 0.00003 0.00000 0.00003 2.12964 A63 2.12532 -0.00001 0.00000 0.00000 0.00001 2.12533 A64 2.08828 0.00001 0.00001 -0.00000 0.00000 2.08828 A65 2.06959 0.00000 -0.00001 0.00000 -0.00001 2.06958 A66 2.00356 -0.00000 -0.00003 0.00001 -0.00002 2.00353 A67 2.12310 -0.00000 0.00003 -0.00002 0.00001 2.12310 A68 2.15652 0.00000 -0.00000 0.00002 0.00001 2.15654 A69 2.11123 -0.00000 0.00000 0.00000 0.00001 2.11123 A70 2.10051 -0.00000 0.00002 -0.00001 0.00000 2.10052 A71 2.07144 0.00000 -0.00002 0.00001 -0.00001 2.07143 A72 2.11104 -0.00001 -0.00001 -0.00001 -0.00001 2.11102 A73 2.07446 0.00000 0.00000 -0.00001 -0.00000 2.07446 A74 2.09769 0.00001 0.00000 0.00001 0.00002 2.09770 A75 2.09292 0.00001 0.00002 0.00000 0.00002 2.09294 A76 2.09841 -0.00000 -0.00001 0.00001 -0.00000 2.09841 A77 2.09185 -0.00000 -0.00001 -0.00001 -0.00002 2.09183 A78 2.09300 0.00001 0.00002 0.00001 0.00003 2.09304 A79 2.09880 -0.00000 -0.00002 -0.00000 -0.00002 2.09877 A80 2.09139 -0.00000 -0.00000 -0.00001 -0.00001 2.09138 A81 2.08859 -0.00001 -0.00003 -0.00001 -0.00004 2.08856 A82 2.09630 0.00000 0.00002 0.00000 0.00002 2.09633 A83 2.09829 0.00000 0.00001 0.00000 0.00002 2.09830 A84 3.14108 -0.00000 0.00002 -0.00003 -0.00001 3.14107 A85 3.14126 -0.00000 0.00006 -0.00012 -0.00006 3.14121 D1 0.00657 -0.00000 0.00002 -0.00017 -0.00015 0.00642 D2 3.11333 -0.00000 -0.00008 0.00014 0.00006 3.11340 D3 -0.00357 0.00000 0.00007 0.00003 0.00010 -0.00348 D4 3.13502 0.00000 0.00019 0.00001 0.00020 3.13522 D5 -2.79453 0.00000 0.00040 -0.00001 0.00039 -2.79414 D6 -0.71694 0.00000 0.00048 -0.00013 0.00035 -0.71659 D7 1.40804 -0.00000 0.00040 -0.00004 0.00035 1.40840 D8 3.12212 -0.00000 -0.00049 -0.00008 -0.00056 3.12156 D9 -0.00176 -0.00000 0.00006 -0.00003 0.00002 -0.00173 D10 -0.99020 -0.00000 -0.00029 -0.00009 -0.00037 -0.99058 D11 1.09975 0.00000 -0.00034 -0.00002 -0.00036 1.09939 D12 -3.12671 0.00000 -0.00031 -0.00005 -0.00036 -3.12707 D13 2.12943 -0.00001 -0.00096 -0.00014 -0.00110 2.12832 D14 -2.06381 -0.00000 -0.00101 -0.00008 -0.00109 -2.06490 D15 -0.00708 -0.00000 -0.00098 -0.00011 -0.00109 -0.00817 D16 -0.00299 -0.00000 -0.00013 0.00008 -0.00005 -0.00304 D17 -3.13874 0.00000 0.00005 0.00007 0.00012 -3.13862 D18 -3.12451 0.00000 0.00049 0.00013 0.00062 -3.12389 D19 0.02292 0.00001 0.00066 0.00012 0.00078 0.02370 D20 -0.00763 0.00000 -0.00011 0.00027 0.00016 -0.00747 D21 -3.11225 0.00000 0.00000 -0.00007 -0.00007 -3.11232 D22 0.00488 -0.00000 0.00017 -0.00025 -0.00009 0.00479 D23 -3.13412 -0.00000 -0.00003 -0.00010 -0.00013 -3.13425 D24 0.00603 0.00000 0.00003 -0.00002 0.00001 0.00604 D25 -3.14002 -0.00000 -0.00008 0.00004 -0.00005 -3.14007 D26 0.00619 0.00000 0.00014 -0.00008 0.00005 0.00625 D27 -3.14151 -0.00000 -0.00004 -0.00008 -0.00012 3.14155 D28 -0.00778 -0.00000 -0.00011 0.00007 -0.00004 -0.00782 D29 3.13836 -0.00000 0.00001 0.00001 0.00002 3.13838 D30 -0.92077 -0.00000 0.00018 0.00008 0.00026 -0.92051 D31 1.25401 0.00000 0.00019 0.00009 0.00029 1.25429 D32 -2.98187 -0.00000 0.00017 0.00007 0.00024 -2.98162 D33 -2.98856 0.00000 0.00015 0.00015 0.00030 -2.98826 D34 -0.81378 0.00000 0.00016 0.00016 0.00033 -0.81346 D35 1.23353 -0.00000 0.00014 0.00014 0.00028 1.23381 D36 1.17352 0.00000 0.00011 0.00020 0.00031 1.17383 D37 -2.93488 0.00001 0.00012 0.00021 0.00033 -2.93455 D38 -0.88757 0.00000 0.00010 0.00019 0.00029 -0.88728 D39 1.15064 0.00001 -0.00020 0.00014 -0.00006 1.15058 D40 -0.93558 0.00000 -0.00013 0.00006 -0.00006 -0.93564 D41 -3.03562 0.00000 -0.00017 0.00010 -0.00007 -3.03569 D42 -3.08561 -0.00000 -0.00015 0.00003 -0.00011 -3.08572 D43 1.11136 -0.00001 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0.00019 0.00002 0.00021 1.05720 D62 -1.03008 0.00000 0.00017 0.00002 0.00019 -1.02989 D63 1.96397 0.00000 0.00028 -0.00027 0.00001 1.96399 D64 -1.21709 0.00000 0.00016 0.00009 0.00026 -1.21684 D65 -2.13003 -0.00000 0.00027 -0.00025 0.00001 -2.13001 D66 0.97209 -0.00000 0.00015 0.00011 0.00026 0.97235 D67 -0.07302 -0.00000 0.00023 -0.00024 -0.00001 -0.07303 D68 3.02909 0.00000 0.00012 0.00012 0.00024 3.02933 D69 -0.00060 0.00000 -0.00002 0.00003 0.00001 -0.00059 D70 -3.14126 -0.00000 -0.00002 -0.00002 -0.00004 -3.14131 D71 3.13584 0.00000 0.00005 0.00002 0.00007 3.13592 D72 -0.00482 0.00000 0.00005 -0.00003 0.00002 -0.00480 D73 3.14090 0.00000 0.00004 -0.00000 0.00003 3.14094 D74 0.00692 0.00000 0.00004 0.00002 0.00006 0.00698 D75 0.00434 -0.00000 -0.00003 0.00000 -0.00003 0.00431 D76 -3.12964 -0.00000 -0.00003 0.00003 -0.00001 -3.12965 D77 -3.13879 -0.00000 -0.00003 -0.00002 -0.00005 -3.13885 D78 0.00297 -0.00000 -0.00003 -0.00003 -0.00006 0.00292 D79 0.00189 -0.00000 -0.00003 0.00003 -0.00000 0.00188 D80 -3.13953 -0.00000 -0.00003 0.00002 -0.00000 -3.13953 D81 -0.00105 0.00000 0.00000 0.00002 0.00002 -0.00104 D82 -3.14144 0.00000 0.00001 -0.00001 -0.00000 -3.14144 D83 3.13279 -0.00000 -0.00000 -0.00001 -0.00001 3.13278 D84 -0.00760 -0.00000 0.00000 -0.00003 -0.00003 -0.00762 D85 0.00021 0.00000 -0.00015 0.00012 -0.00003 0.00018 D86 -3.13806 0.00000 -0.00028 0.00013 -0.00015 -3.13821 D87 3.13898 -0.00000 0.00006 -0.00004 0.00002 3.13899 D88 0.00071 0.00000 -0.00007 -0.00003 -0.00010 0.00061 D89 -3.07144 -0.00000 -0.00159 -0.00010 -0.00170 -3.07314 D90 0.07081 -0.00000 -0.00161 -0.00005 -0.00166 0.06916 D91 0.07309 -0.00000 -0.00181 0.00006 -0.00175 0.07134 D92 -3.06784 -0.00000 -0.00183 0.00012 -0.00171 -3.06955 D93 -3.14142 0.00000 -0.00000 0.00002 0.00002 -3.14140 D94 0.00177 -0.00000 -0.00000 -0.00001 -0.00001 0.00176 D95 -0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 D96 -3.14000 -0.00000 -0.00001 -0.00000 -0.00001 -3.14001 D97 3.14104 -0.00000 0.00002 -0.00004 -0.00002 3.14102 D98 -0.00216 0.00000 0.00002 -0.00001 0.00000 -0.00215 D99 -0.00174 -0.00000 0.00001 -0.00002 -0.00001 -0.00175 D100 3.13824 0.00000 0.00001 0.00001 0.00002 3.13826 D101 -3.13793 0.00000 -0.00011 0.00003 -0.00008 -3.13801 D102 0.00894 0.00000 -0.00022 0.00003 -0.00020 0.00874 D103 0.00301 -0.00000 -0.00009 -0.00003 -0.00012 0.00289 D104 -3.13331 -0.00000 -0.00021 -0.00003 -0.00024 -3.13355 D105 3.13861 -0.00000 0.00009 -0.00003 0.00006 3.13867 D106 -0.00105 -0.00000 0.00008 -0.00003 0.00005 -0.00101 D107 -0.00234 0.00000 0.00007 0.00003 0.00010 -0.00224 D108 3.14118 0.00000 0.00006 0.00002 0.00008 3.14126 D109 -0.00168 0.00000 0.00005 0.00001 0.00006 -0.00162 D110 -3.14070 0.00000 -0.00001 0.00001 -0.00001 -3.14071 D111 3.13472 0.00000 0.00017 0.00001 0.00018 3.13490 D112 -0.00429 0.00000 0.00010 0.00001 0.00011 -0.00418 D113 0.00035 -0.00000 -0.00001 -0.00001 -0.00002 0.00033 D114 -3.14027 -0.00000 -0.00003 -0.00001 -0.00003 -3.14031 D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 -0.00001 -0.00000 -0.00002 -0.00065 D117 -0.00036 0.00000 0.00001 0.00002 0.00002 -0.00034 D118 -3.14116 -0.00000 -0.00002 -0.00000 -0.00002 -3.14118 D119 3.13866 0.00000 0.00007 0.00002 0.00009 3.13875 D120 -0.00213 0.00000 0.00005 -0.00000 0.00005 -0.00209 D121 0.00102 -0.00000 -0.00003 -0.00002 -0.00004 0.00098 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 -3.14153 -0.00000 -0.00001 -0.00001 -0.00003 -3.14156 D124 -0.00074 0.00000 0.00001 0.00000 0.00002 -0.00072 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005957 0.000006 NO RMS Displacement 0.001013 0.000004 NO Predicted change in Energy=-3.245690D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760133 -1.787290 2.573136 2 9 0 -3.575240 -1.121781 1.750302 3 9 0 -7.052151 -1.123951 -1.407787 4 8 0 -0.882170 0.263825 -1.287250 5 7 0 -2.113129 2.063867 0.703413 6 7 0 1.549252 -1.024318 0.243203 7 7 0 -1.792127 2.767591 -0.418383 8 7 0 -3.439654 3.817181 0.723698 9 7 0 8.659111 1.016149 -1.650382 10 6 0 -1.571380 -0.221228 -0.150596 11 6 0 -0.894326 -1.580286 0.257908 12 6 0 -1.434104 0.809514 1.006210 13 6 0 -3.057899 -0.467849 -0.480494 14 6 0 -0.816969 -2.551051 -0.934886 15 6 0 0.477634 -1.407193 0.870400 16 6 0 -3.986640 -0.901817 0.470511 17 6 0 -3.548628 -0.268705 -1.777072 18 6 0 2.662978 -0.996015 1.065848 19 6 0 -5.327273 -1.129632 0.193877 20 6 0 -4.886676 -0.483676 -2.107174 21 6 0 -3.096094 2.706466 1.364218 22 6 0 2.422418 -1.378477 2.364323 23 6 0 -5.754176 -0.910719 -1.110342 24 6 0 3.957208 -0.571980 0.501204 25 6 0 -2.618696 3.804140 -0.359120 26 6 0 5.141300 -0.598608 1.260799 27 6 0 4.022459 -0.126113 -0.831158 28 6 0 6.349828 -0.191635 0.713652 29 6 0 5.226475 0.282787 -1.389338 30 6 0 6.401753 0.253684 -0.619485 31 6 0 7.646609 0.674078 -1.188397 32 1 0 -1.536240 -2.020297 1.025681 33 1 0 -0.374295 1.022469 1.159728 34 1 0 -1.860925 0.424425 1.931273 35 1 0 -0.165316 -2.148605 -1.711304 36 1 0 -1.809077 -2.720695 -1.360146 37 1 0 -0.415572 -3.513419 -0.606249 38 1 0 -1.064724 1.222496 -1.355732 39 1 0 -2.851206 0.056586 -2.539225 40 1 0 -6.007379 -1.464069 0.967485 41 1 0 -5.254228 -0.326107 -3.114514 42 1 0 -3.517150 2.339447 2.289431 43 1 0 3.111465 -1.439610 3.193499 44 1 0 -2.621463 4.571679 -1.120525 45 1 0 5.125338 -0.944197 2.288615 46 1 0 3.113658 -0.104053 -1.420172 47 1 0 7.255373 -0.217845 1.309664 48 1 0 5.263510 0.625651 -2.417570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462670 0.000000 3 F 8.793154 4.697068 0.000000 4 O 4.669777 4.289435 6.325277 0.000000 5 N 5.155862 3.658155 6.246062 2.952652 0.000000 6 N 2.575543 5.342402 8.758986 3.148557 4.812662 7 N 6.017488 4.796863 6.617468 2.802106 1.362606 8 N 7.243531 5.046350 6.481370 4.817778 2.198680 9 N 9.385693 12.876908 15.858205 9.577782 11.076066 10 C 3.912445 2.905144 5.695112 1.415016 2.498896 11 C 2.853133 3.102381 6.395436 2.405910 3.868308 12 C 3.743438 2.977925 6.413122 2.421232 1.458137 13 C 5.063887 2.381537 4.152637 2.433105 2.950222 14 C 3.921326 4.106228 6.413872 2.837594 5.065721 15 C 1.767368 4.157099 7.871978 3.049069 4.334535 16 C 5.266588 1.362167 3.602042 3.753156 3.515617 17 C 6.308395 3.629162 3.625258 2.762882 3.695180 18 C 2.553204 6.276915 10.025915 4.437605 5.683787 19 C 6.568859 2.343532 2.353840 4.888190 4.559472 20 C 7.449239 4.123974 2.363976 4.155370 4.699142 21 C 6.043659 3.877385 6.164941 4.230630 1.347522 22 C 1.724506 6.034469 10.201032 5.191478 5.931234 23 C 7.534760 3.602165 1.348585 5.014708 5.039354 24 C 3.998896 7.655084 11.187266 5.226540 6.620995 25 C 7.160916 5.443283 6.711283 4.051023 2.100744 26 C 4.725443 8.745935 12.493101 6.596857 7.747657 27 C 4.999150 8.085809 11.134414 4.941199 6.693008 28 C 6.103153 10.022314 13.600837 7.517502 8.758369 29 C 6.319385 9.449885 12.358961 6.109527 7.837196 30 C 6.796048 10.346409 13.547208 7.314475 8.805114 31 C 8.223807 11.738439 14.809949 8.539212 10.038074 32 H 2.778892 2.343060 6.095120 3.315821 4.137276 33 H 3.343561 3.897773 7.469472 2.611739 2.077565 34 H 3.489071 2.315681 6.363618 3.367885 2.063739 35 H 4.398117 4.966354 6.969257 2.552159 5.231611 36 H 4.789864 3.918003 5.481030 3.125992 5.219459 37 H 3.803983 4.610506 7.099029 3.866399 5.975201 38 H 5.274934 4.630957 6.431004 0.978298 2.459092 39 H 6.525174 4.506974 4.507967 2.342540 3.884409 40 H 6.962889 2.577842 2.617087 5.859797 5.261298 41 H 8.405770 5.207546 2.604227 4.775124 5.491361 42 H 5.950261 3.503446 6.177442 4.903466 2.136042 43 H 2.456520 6.848055 11.161119 6.239225 6.765447 44 H 8.094122 6.447233 7.221753 4.648714 3.142335 45 H 4.454971 8.719024 12.727409 7.094807 7.997295 46 H 4.931417 7.471883 10.216850 4.014927 6.043905 47 H 6.800563 10.877198 14.591464 8.555441 9.661397 48 H 7.142117 9.927143 12.480236 6.259227 8.137801 6 7 8 9 10 6 N 0.000000 7 N 5.097164 0.000000 8 N 6.968513 2.262816 0.000000 9 N 7.635396 10.668353 12.643661 0.000000 10 C 3.246286 3.008899 4.534709 10.413617 0.000000 11 C 2.506070 4.490818 5.985675 10.082222 1.572360 12 C 3.584066 2.447796 3.626032 10.439022 1.555465 13 C 4.696726 3.474781 4.467359 11.868413 1.542529 14 C 3.052509 5.431911 7.084050 10.150515 2.571444 15 C 1.299359 4.923575 6.531520 8.897387 2.578256 16 C 5.541911 4.366986 4.757335 12.965022 2.585044 17 C 5.535417 3.761705 4.791680 12.275822 2.560701 18 C 1.384894 6.017942 7.779849 6.883337 4.473233 19 C 6.877508 5.297213 5.321163 14.269709 3.879509 20 C 6.872971 4.795726 5.348372 13.636219 3.858531 21 C 6.062562 2.209464 1.327399 12.252748 3.631914 22 C 2.320991 6.534196 8.003150 7.794128 4.859472 23 C 7.428664 5.450377 5.574384 14.551540 4.346527 24 C 2.463621 6.712170 8.603942 5.409193 5.577917 25 C 6.406918 1.327089 1.358910 11.688849 4.164606 26 C 3.757597 7.888177 9.665425 4.843285 6.869827 27 C 2.842143 6.507942 8.581974 4.845043 5.635889 28 C 4.894917 8.736701 10.578500 3.518550 7.968270 29 C 4.230329 7.508513 9.594720 3.519795 6.928156 30 C 5.091589 8.573204 10.552533 2.596107 8.001015 31 C 6.489360 9.698734 11.680772 1.164304 9.319330 32 H 3.335342 5.007461 6.147384 10.969344 2.149770 33 H 2.954554 2.747022 4.170967 9.460401 2.167197 34 H 4.071577 3.319043 3.932102 11.128771 2.198836 35 H 2.832642 5.337334 7.227803 9.374961 2.850896 36 H 4.089840 5.568526 7.053014 11.118957 2.786907 37 H 3.282944 6.432828 8.040618 10.195934 3.518812 38 H 3.799689 1.948090 4.086161 9.730487 1.947663 39 H 5.317357 3.601273 5.013483 11.584395 2.724094 40 H 7.603989 6.131552 5.877436 15.103333 4.740554 41 H 7.618996 5.369007 5.932233 14.054407 4.728550 42 H 6.416416 3.239023 2.154350 12.866024 4.036931 43 H 3.364108 7.402124 8.755053 7.763396 5.881876 44 H 7.111244 2.106071 2.154034 11.839506 5.001539 45 H 4.120500 8.304006 9.923648 5.643245 7.163691 46 H 2.461924 5.772057 7.932096 5.662146 4.855423 47 H 5.860679 9.682780 11.445890 3.500728 8.946728 48 H 4.857759 7.639808 9.787671 3.503023 7.250662 11 12 13 14 15 11 C 0.000000 12 C 2.561730 0.000000 13 C 2.542401 2.545320 0.000000 14 C 1.539846 3.929645 3.093214 0.000000 15 C 1.512409 2.930354 3.899651 2.498693 0.000000 16 C 3.172999 3.119466 1.398319 3.839522 4.510550 17 C 3.592591 3.657927 1.400568 3.657915 4.951369 18 C 3.694394 4.477675 5.949670 4.304776 2.232262 19 C 4.456255 4.424583 2.458208 4.861828 5.850783 20 C 4.768126 4.825531 2.447604 4.712835 6.204406 21 C 4.944486 2.547313 3.671606 6.174283 5.471524 22 C 3.934273 4.637298 6.241483 4.770046 2.452512 23 C 5.092992 5.109013 2.804060 5.205525 6.557841 24 C 4.961175 5.588363 7.084230 5.363939 3.597405 25 C 5.687374 3.497881 4.296222 6.630701 6.185222 26 C 6.196633 6.729306 8.383082 6.643345 4.749315 27 C 5.241703 5.833129 7.097268 5.413977 4.135486 28 C 7.390116 7.853501 9.487234 7.723179 5.998734 29 C 6.606713 7.097845 8.367814 6.690320 5.523942 30 C 7.574036 8.022000 9.488148 7.750868 6.330359 31 C 8.951062 9.343125 10.788495 9.060788 7.743677 32 H 1.093224 2.831721 2.644637 2.154732 2.110852 33 H 2.803221 1.091839 3.480389 4.165743 2.590898 34 H 2.784480 1.089134 2.836463 4.261240 3.154224 35 H 2.175371 4.212502 3.564671 1.090615 2.761933 36 H 2.180688 4.266453 2.721886 1.092659 3.453936 37 H 2.170939 4.724953 4.034006 1.093285 2.722957 38 H 3.238589 2.426059 2.756094 3.805017 3.774890 39 H 3.785853 3.891682 2.134509 3.675840 4.984914 40 H 5.163363 5.107400 3.433443 5.633907 6.485990 41 H 5.652870 5.732657 3.432494 5.421294 7.064172 42 H 5.135231 2.885556 3.970429 6.450130 5.657673 43 H 4.968284 5.523133 7.245937 5.806157 3.512109 44 H 6.536799 4.481819 5.098721 7.350098 7.022470 45 H 6.384727 6.909873 8.652182 6.948665 4.881276 46 H 4.589025 5.234890 6.253276 4.655441 3.727400 47 H 8.329468 8.755259 10.470471 8.697388 6.895306 48 H 7.067056 7.524235 8.613586 7.018691 6.152057 16 17 18 19 20 16 C 0.000000 17 C 2.375777 0.000000 18 C 6.676879 6.869878 0.000000 19 C 1.387704 2.790952 8.038799 0.000000 20 C 2.762131 1.394830 8.205354 2.430272 0.000000 21 C 3.822497 4.350187 6.853050 4.589500 5.043189 22 C 6.699981 7.350928 1.374840 8.051737 8.614976 23 C 2.371362 2.391893 8.694340 1.389660 1.388740 24 C 7.950752 7.849847 1.474334 9.306289 9.220939 25 C 4.970472 4.411738 7.277919 5.655467 5.156045 26 C 9.167103 9.211533 2.517542 10.536191 10.579071 27 C 8.151179 7.631280 2.490693 9.459134 9.007149 28 C 10.363688 10.207305 3.789978 11.726239 11.588846 29 C 9.473321 8.800961 3.772902 10.764900 10.167525 30 C 10.509137 10.031101 4.287252 11.838292 11.409887 31 C 11.856133 11.250276 5.719039 13.171395 12.620133 32 H 2.750213 3.869523 4.322522 3.982099 4.837500 33 H 4.150534 4.513127 3.648030 5.486018 5.770849 34 H 2.900243 4.132868 4.819990 4.177225 5.127268 35 H 4.573545 3.871066 4.127987 5.595875 5.021946 36 H 3.376596 3.035147 5.372080 4.162231 3.877360 37 H 4.553285 4.659940 4.314011 5.517920 5.605612 38 H 4.047895 2.927625 4.968059 5.109121 4.252411 39 H 3.356524 1.083092 6.671637 3.873999 2.149811 40 H 2.155574 3.873880 8.683539 1.082988 3.416237 41 H 3.845858 2.168206 8.978104 3.405354 1.083816 42 H 3.746289 4.831139 7.128565 4.438740 5.401460 43 H 7.621482 8.392523 2.219193 8.961368 9.642676 44 H 5.861250 4.971922 7.981526 6.446240 5.626836 45 H 9.291687 9.603322 2.749739 10.662054 10.944198 46 H 7.390895 6.673870 2.679366 8.654841 8.038745 47 H 11.294018 11.236413 4.664235 12.664885 12.616450 48 H 9.810170 8.880535 4.639695 11.048319 10.215343 21 22 23 24 25 21 C 0.000000 22 C 6.938367 0.000000 23 C 5.125707 8.896560 0.000000 24 C 7.825731 2.545041 9.850016 0.000000 25 C 2.098259 7.725897 5.711871 7.945635 0.000000 26 C 8.876308 3.036162 11.154869 1.407041 9.067848 27 C 7.969753 3.786773 9.812040 1.406501 7.731406 28 C 9.901901 4.422426 12.261767 2.431959 9.876815 29 C 9.095132 4.971167 11.048845 2.432244 8.660715 30 C 10.008012 5.234708 12.221431 2.813087 9.697527 31 C 11.227292 6.642814 13.494395 4.244889 10.763897 32 H 4.988992 4.227868 4.856412 5.705319 6.083868 33 H 3.207156 3.877782 6.150899 4.662386 3.883546 34 H 2.656107 4.667441 5.117757 6.073598 4.152421 35 H 6.451357 4.888783 5.755769 4.937220 6.578955 36 H 6.207467 5.794719 4.347669 6.428969 6.650640 37 H 7.053715 4.629953 5.960608 5.385138 7.646012 38 H 3.704963 5.723987 5.157691 5.646961 3.173791 39 H 4.724267 7.342704 3.377073 7.482901 4.341783 40 H 5.101602 8.545172 2.165102 10.015301 6.402897 41 H 5.823494 9.489786 2.146725 9.898709 5.621136 42 H 1.080746 7.007641 5.208294 8.218284 3.157114 43 H 7.685701 1.079841 9.869264 2.952375 8.541240 44 H 3.142967 8.543375 6.314324 8.506830 1.081138 45 H 9.042886 2.738633 11.398151 2.167467 9.461885 46 H 7.362938 4.052700 8.909836 2.149934 7.018525 47 H 10.756739 5.081026 13.250844 3.414222 10.791592 48 H 9.408224 5.912261 11.200834 3.414672 8.744666 26 27 28 29 30 26 C 0.000000 27 C 2.418955 0.000000 28 C 1.387637 2.794169 0.000000 29 C 2.794161 1.388675 2.430960 0.000000 30 C 2.418803 2.418696 1.406506 1.405275 0.000000 31 C 3.727581 3.728591 2.459450 2.459783 1.431803 32 H 6.831253 6.159132 8.101322 7.541274 8.419577 33 H 5.749773 4.961281 6.847398 6.197862 7.047798 34 H 7.108254 6.522907 8.323376 7.828011 8.649124 35 H 6.276627 4.733137 7.221997 5.923405 7.077390 36 H 7.725305 6.404568 8.790023 7.649885 8.764316 37 H 6.546817 5.587534 7.651602 6.845224 7.788912 38 H 6.976918 5.288984 7.826730 6.361083 7.564981 39 H 8.874097 7.085064 9.762266 8.162250 9.452063 40 H 11.186067 10.277300 12.425139 11.610581 12.627577 41 H 11.282048 9.555659 12.219945 10.639178 11.934120 42 H 9.201032 8.524245 10.307604 9.706398 10.544991 43 H 2.926234 4.330480 4.265451 5.333134 5.313387 44 H 9.626165 8.142154 10.321697 8.947457 10.015715 45 H 1.084478 3.408606 2.132189 3.878538 3.394289 46 H 3.397575 1.083209 3.877328 2.148160 3.403034 47 H 2.148645 3.878566 1.084403 3.413455 2.161625 48 H 3.878677 2.149897 3.413590 1.084522 2.160339 31 32 33 34 35 31 C 0.000000 32 H 9.822754 0.000000 33 H 8.364805 3.259833 0.000000 34 H 10.009389 2.627200 1.778485 0.000000 35 H 8.322688 3.063819 4.282780 4.771157 0.000000 36 H 10.048083 2.501433 4.734938 4.552791 1.775542 37 H 9.103449 2.479618 4.867716 4.902517 1.773836 38 H 8.730183 4.050822 2.616150 3.474947 3.507092 39 H 10.602365 4.330258 4.555246 4.593617 3.572440 40 H 13.987526 4.505981 6.160476 4.657079 6.463297 41 H 13.082121 5.816780 6.625824 6.126808 5.584579 42 H 11.810938 4.952619 3.590013 2.557082 6.883552 43 H 6.651032 5.161182 4.727429 5.458251 5.941133 44 H 10.983132 7.016983 4.779770 5.204960 7.179407 45 H 4.589688 6.865101 5.948792 7.128021 6.740992 46 H 4.605089 5.592471 4.482271 6.021457 3.875128 47 H 2.681213 8.978972 7.731280 9.160011 8.241402 48 H 2.681859 8.068061 6.688750 8.349281 6.137382 36 37 38 39 40 36 H 0.000000 37 H 1.771618 0.000000 38 H 4.012834 4.838597 0.000000 39 H 3.192107 4.734305 2.439574 0.000000 40 H 4.962128 6.159934 6.086444 4.956898 0.000000 41 H 4.547628 6.313711 4.800357 2.500385 4.304057 42 H 6.468537 7.229163 4.533120 5.382459 4.734503 43 H 6.825584 5.583794 6.724795 8.405723 9.386643 44 H 7.341396 8.396382 3.700781 4.738307 7.228725 45 H 8.034645 6.758907 7.502846 9.377359 11.222881 46 H 5.575279 4.974104 4.384377 6.071053 9.525958 47 H 9.775295 8.565916 8.854544 10.818142 13.325568 48 H 7.895420 7.257049 6.444399 8.135555 11.952342 41 42 43 44 45 41 H 0.000000 42 H 6.270985 0.000000 43 H 10.536401 7.683564 0.000000 44 H 5.907263 4.172878 9.360175 0.000000 45 H 11.717988 9.245265 2.262727 10.102477 0.000000 46 H 8.540587 7.981194 4.803091 7.405664 4.302069 47 H 13.269333 11.115167 4.713122 11.242653 2.454177 48 H 10.583685 10.109053 6.354581 8.912141 4.963032 46 47 48 46 H 0.000000 47 H 4.961729 0.000000 48 H 2.479745 4.309440 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691482 0.0621937 0.0589825 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0460645185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105860.chk" B after Tr= 0.000009 -0.000045 0.000070 Rot= 1.000000 -0.000028 -0.000006 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3493 3254. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2409 727. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044712 A.U. after 7 cycles NFock= 7 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 -0.000008301 -0.000003287 -0.000031210 2 9 -0.000003491 -0.000000936 -0.000001836 3 9 0.000002875 -0.000000289 0.000002913 4 8 0.000007489 -0.000002624 -0.000004790 5 7 0.000007420 0.000007404 0.000014220 6 7 0.000018403 -0.000004991 -0.000002848 7 7 0.000009318 -0.000005586 -0.000018619 8 7 0.000011299 -0.000003007 0.000003836 9 7 -0.000008468 -0.000000590 0.000005063 10 6 -0.000008497 -0.000006583 0.000019882 11 6 -0.000000615 0.000004389 -0.000010303 12 6 0.000004168 0.000003832 -0.000002815 13 6 0.000002423 0.000007236 -0.000041227 14 6 0.000003170 -0.000005820 -0.000014382 15 6 -0.000006023 -0.000005113 0.000046337 16 6 -0.000018520 -0.000009172 0.000022829 17 6 0.000006512 0.000001466 0.000009986 18 6 -0.000023111 -0.000001030 -0.000010309 19 6 0.000015050 -0.000000277 0.000012182 20 6 -0.000013996 -0.000003002 0.000007445 21 6 -0.000011051 -0.000003075 -0.000011863 22 6 0.000012232 0.000001485 0.000008456 23 6 0.000003555 0.000007531 -0.000020539 24 6 0.000013208 0.000001053 0.000002392 25 6 -0.000018321 -0.000004115 0.000029585 26 6 0.000008523 0.000002480 -0.000004863 27 6 -0.000001064 0.000006842 -0.000018151 28 6 -0.000014477 -0.000006346 0.000008429 29 6 -0.000000478 -0.000001959 0.000010510 30 6 -0.000000331 0.000004372 -0.000008630 31 6 0.000006845 0.000005641 -0.000006319 32 1 0.000007476 -0.000001696 -0.000000379 33 1 0.000000021 -0.000000431 0.000000618 34 1 -0.000003592 -0.000000514 -0.000000758 35 1 -0.000001308 0.000003382 0.000001483 36 1 0.000000334 0.000001623 -0.000001641 37 1 -0.000002184 0.000001548 -0.000002757 38 1 -0.000003167 0.000007044 0.000001737 39 1 0.000004215 0.000002330 0.000002495 40 1 -0.000002520 -0.000002696 -0.000001870 41 1 -0.000001598 0.000002491 -0.000000215 42 1 -0.000000888 0.000001483 0.000004459 43 1 0.000003900 -0.000002017 -0.000003153 44 1 0.000000894 -0.000000893 0.000004655 45 1 -0.000001140 -0.000003104 0.000002060 46 1 0.000002006 0.000001427 0.000001715 47 1 0.000002976 -0.000000267 0.000000507 48 1 -0.000001172 0.000004363 -0.000004318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046337 RMS 0.000009766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024528 RMS 0.000004627 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= -4.29D-08 DEPred=-3.25D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.39D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00065 0.00241 0.00344 0.00393 0.00632 Eigenvalues --- 0.00736 0.00959 0.01243 0.01374 0.01465 Eigenvalues --- 0.01654 0.01739 0.01851 0.01954 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02116 Eigenvalues --- 0.02128 0.02130 0.02141 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02244 Eigenvalues --- 0.02398 0.02403 0.02444 0.02889 0.03438 Eigenvalues --- 0.03764 0.04826 0.04961 0.05277 0.05515 Eigenvalues --- 0.05625 0.05700 0.05819 0.06265 0.06691 Eigenvalues --- 0.07313 0.08184 0.08234 0.09395 0.12871 Eigenvalues --- 0.14638 0.15872 0.15975 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16036 0.16097 0.16154 0.16281 0.17215 Eigenvalues --- 0.17892 0.19094 0.19347 0.21950 0.22216 Eigenvalues --- 0.22528 0.22775 0.23528 0.23631 0.24023 Eigenvalues --- 0.24290 0.24654 0.24814 0.24990 0.25011 Eigenvalues --- 0.25092 0.25392 0.25721 0.25765 0.26261 Eigenvalues --- 0.26596 0.27261 0.28258 0.28581 0.30363 Eigenvalues --- 0.31270 0.31765 0.33134 0.33823 0.34429 Eigenvalues --- 0.34527 0.34643 0.34681 0.34789 0.35090 Eigenvalues --- 0.35349 0.35436 0.35467 0.35501 0.35537 Eigenvalues --- 0.35630 0.35646 0.35822 0.35900 0.36104 Eigenvalues --- 0.36470 0.40742 0.40919 0.41133 0.41745 Eigenvalues --- 0.41963 0.42492 0.43731 0.44699 0.45406 Eigenvalues --- 0.45765 0.46157 0.46592 0.47002 0.47099 Eigenvalues --- 0.47563 0.47894 0.48417 0.50747 0.51164 Eigenvalues --- 0.51324 0.53504 0.53907 0.55348 0.60268 Eigenvalues --- 0.62042 0.66449 1.25666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.99826874D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04320 0.11596 -0.15916 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030076 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00002 -0.00000 -0.00010 -0.00010 3.33974 R2 3.25884 0.00001 0.00000 0.00003 0.00003 3.25887 R3 2.57412 -0.00000 0.00000 -0.00001 -0.00001 2.57411 R4 2.54846 -0.00000 0.00000 0.00000 0.00001 2.54846 R5 2.67399 0.00001 0.00000 0.00003 0.00003 2.67402 R6 1.84872 0.00001 -0.00000 0.00001 0.00001 1.84873 R7 2.57495 0.00000 0.00001 0.00002 0.00003 2.57498 R8 2.75548 -0.00000 -0.00000 -0.00000 -0.00000 2.75548 R9 2.54645 0.00000 -0.00000 -0.00001 -0.00001 2.54644 R10 2.45543 0.00001 -0.00000 0.00002 0.00001 2.45545 R11 2.61707 -0.00001 0.00000 -0.00003 -0.00003 2.61704 R12 2.50783 0.00001 0.00000 0.00001 0.00001 2.50784 R13 2.50842 -0.00001 0.00000 -0.00002 -0.00002 2.50841 R14 2.56797 -0.00001 -0.00000 -0.00003 -0.00003 2.56794 R15 2.20022 -0.00001 -0.00000 -0.00001 -0.00001 2.20021 R16 2.97133 0.00001 -0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 -0.00000 -0.00000 -0.00000 2.93940 R18 2.91496 0.00001 -0.00000 0.00001 0.00000 2.91496 R19 2.90989 0.00001 0.00000 0.00002 0.00002 2.90991 R20 2.85804 0.00001 0.00000 0.00002 0.00002 2.85806 R21 2.06589 -0.00000 0.00000 0.00000 0.00000 2.06590 R22 2.06328 0.00000 -0.00000 0.00000 -0.00000 2.06328 R23 2.05816 -0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64244 0.00002 0.00000 0.00005 0.00005 2.64249 R25 2.64669 -0.00001 -0.00000 -0.00003 -0.00003 2.64665 R26 2.06096 -0.00000 -0.00000 -0.00001 -0.00001 2.06095 R27 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R28 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R29 2.62238 -0.00001 0.00000 -0.00002 -0.00001 2.62237 R30 2.63585 0.00001 0.00000 0.00002 0.00002 2.63587 R31 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59807 0.00000 0.00000 0.00001 0.00001 2.59808 R33 2.78609 0.00001 -0.00000 0.00002 0.00002 2.78611 R34 2.62608 0.00001 -0.00000 0.00002 0.00001 2.62609 R35 2.04655 0.00000 -0.00000 0.00000 0.00000 2.04655 R36 2.62434 -0.00001 -0.00000 -0.00003 -0.00003 2.62431 R37 2.04811 0.00000 -0.00000 0.00000 -0.00000 2.04811 R38 2.04231 0.00000 0.00000 0.00000 0.00001 2.04232 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65892 -0.00000 0.00000 -0.00001 -0.00001 2.65892 R41 2.65790 0.00001 -0.00000 0.00001 0.00001 2.65791 R42 2.04306 -0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.62225 -0.00001 -0.00000 -0.00002 -0.00002 2.62223 R44 2.04937 0.00000 0.00000 0.00001 0.00001 2.04938 R45 2.62422 -0.00001 0.00000 -0.00000 -0.00000 2.62421 R46 2.04697 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R47 2.65791 0.00001 -0.00000 0.00001 0.00001 2.65792 R48 2.04922 0.00000 0.00000 0.00001 0.00001 2.04923 R49 2.65559 -0.00000 -0.00000 -0.00001 -0.00001 2.65557 R50 2.04945 0.00000 0.00000 0.00001 0.00001 2.04946 R51 2.70571 -0.00000 0.00000 0.00001 0.00001 2.70572 A1 1.55723 0.00000 -0.00000 0.00002 0.00002 1.55725 A2 1.87680 -0.00000 0.00001 -0.00002 -0.00001 1.87680 A3 2.10080 0.00000 -0.00001 0.00000 -0.00001 2.10079 A4 1.90634 0.00000 -0.00000 0.00001 0.00001 1.90635 A5 2.27587 -0.00000 0.00001 -0.00002 -0.00001 2.27586 A6 1.96334 0.00000 0.00000 0.00000 0.00001 1.96334 A7 1.79250 -0.00002 0.00000 -0.00004 -0.00004 1.79247 A8 1.79272 -0.00000 0.00001 -0.00000 0.00000 1.79272 A9 1.87051 -0.00000 0.00000 -0.00003 -0.00003 1.87049 A10 1.90420 -0.00000 -0.00001 -0.00004 -0.00005 1.90415 A11 1.93092 -0.00000 -0.00001 -0.00003 -0.00004 1.93089 A12 1.91936 0.00001 0.00001 0.00006 0.00007 1.91943 A13 1.90957 0.00000 0.00001 0.00003 0.00003 1.90961 A14 1.92842 -0.00000 -0.00000 0.00001 0.00001 1.92843 A15 1.94474 -0.00001 -0.00001 -0.00003 -0.00003 1.94471 A16 1.97893 0.00001 0.00001 0.00003 0.00004 1.97897 A17 1.85200 0.00000 0.00001 0.00003 0.00004 1.85204 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-0.00000 -0.00000 -0.00000 3.13999 D116 -0.00065 0.00000 -0.00001 0.00000 -0.00000 -0.00065 D117 -0.00034 -0.00000 0.00000 -0.00001 -0.00000 -0.00034 D118 -3.14118 -0.00000 -0.00000 -0.00000 -0.00001 -3.14119 D119 3.13875 -0.00000 0.00002 -0.00000 0.00002 3.13877 D120 -0.00209 0.00000 0.00001 -0.00000 0.00001 -0.00207 D121 0.00098 0.00000 -0.00001 0.00001 -0.00001 0.00098 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 0.00000 -0.00001 0.00000 -0.00000 -3.14156 D124 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001631 0.000006 NO RMS Displacement 0.000301 0.000004 NO Predicted change in Energy=-1.481017D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760300 -1.787520 2.573117 2 9 0 -3.575349 -1.121791 1.750309 3 9 0 -7.052047 -1.123730 -1.408004 4 8 0 -0.882095 0.263985 -1.287014 5 7 0 -2.113266 2.063882 0.703595 6 7 0 1.549320 -1.024350 0.243260 7 7 0 -1.792311 2.767597 -0.418238 8 7 0 -3.440157 3.816905 0.723659 9 7 0 8.659177 1.015951 -1.650565 10 6 0 -1.571360 -0.221167 -0.150415 11 6 0 -0.894267 -1.580234 0.257996 12 6 0 -1.434174 0.809569 1.006402 13 6 0 -3.057850 -0.467781 -0.480456 14 6 0 -0.816918 -2.550896 -0.934898 15 6 0 0.477708 -1.407196 0.870502 16 6 0 -3.986661 -0.901780 0.470503 17 6 0 -3.548484 -0.268532 -1.777035 18 6 0 2.663067 -0.996067 1.065846 19 6 0 -5.327272 -1.129546 0.193761 20 6 0 -4.886528 -0.483455 -2.107232 21 6 0 -3.096527 2.706229 1.364194 22 6 0 2.422574 -1.378588 2.364322 23 6 0 -5.754079 -0.910539 -1.110482 24 6 0 3.957290 -0.572039 0.501152 25 6 0 -2.619103 3.803982 -0.359067 26 6 0 5.141315 -0.598255 1.260857 27 6 0 4.022585 -0.126598 -0.831355 28 6 0 6.349829 -0.191329 0.713674 29 6 0 5.226604 0.282258 -1.389559 30 6 0 6.401823 0.253554 -0.619612 31 6 0 7.646678 0.673912 -1.188562 32 1 0 -1.536131 -2.020339 1.025758 33 1 0 -0.374383 1.022587 1.159952 34 1 0 -1.861031 0.424459 1.931443 35 1 0 -0.165170 -2.148402 -1.711205 36 1 0 -1.809013 -2.720387 -1.360253 37 1 0 -0.415646 -3.513340 -0.606337 38 1 0 -1.064663 1.222665 -1.355429 39 1 0 -2.850978 0.056799 -2.539098 40 1 0 -6.007452 -1.464018 0.967289 41 1 0 -5.254026 -0.325808 -3.114579 42 1 0 -3.517625 2.339194 2.289386 43 1 0 3.111677 -1.439802 3.193447 44 1 0 -2.621923 4.571511 -1.120481 45 1 0 5.125296 -0.943468 2.288807 46 1 0 3.113828 -0.104843 -1.420443 47 1 0 7.255333 -0.217214 1.309772 48 1 0 5.263681 0.624788 -2.417906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462965 0.000000 3 F 8.793333 4.697060 0.000000 4 O 4.669770 4.289443 6.325243 0.000000 5 N 5.156141 3.658115 6.245901 2.952615 0.000000 6 N 2.575502 5.342557 8.758998 3.148544 4.812860 7 N 6.017734 4.796786 6.617166 2.802024 1.362622 8 N 7.243887 5.046087 6.480710 4.817647 2.198666 9 N 9.385691 12.877092 15.858109 9.577760 11.076360 10 C 3.912509 2.905142 5.695093 1.415032 2.498889 11 C 2.853129 3.102478 6.395484 2.405899 3.868346 12 C 3.743686 2.977949 6.413072 2.421201 1.458135 13 C 5.064019 2.381564 4.152616 2.433090 2.950175 14 C 3.921292 4.106290 6.413849 2.837567 5.065703 15 C 1.767315 4.157257 7.872049 3.049063 4.334673 16 C 5.266798 1.362162 3.602033 3.753159 3.515550 17 C 6.308468 3.629177 3.625258 2.762848 3.695069 18 C 2.553191 6.277112 10.025950 4.437551 5.684001 19 C 6.569079 2.343531 2.353834 4.888172 4.559358 20 C 7.449356 4.123988 2.363968 4.155346 4.699005 21 C 6.044037 3.877123 6.164397 4.230504 1.347517 22 C 1.724522 6.034736 10.201169 5.191449 5.931480 23 C 7.534927 3.602168 1.348589 5.014668 5.039203 24 C 3.998897 7.655277 11.187258 5.226483 6.621232 25 C 7.161212 5.443078 6.710708 4.050908 2.100731 26 C 4.725428 8.746078 12.493079 6.596709 7.747675 27 C 4.999160 8.086037 11.134374 4.941262 6.693500 28 C 6.103130 10.022451 13.600778 7.517366 8.758428 29 C 6.319387 9.450105 12.358900 6.109587 7.837676 30 C 6.796049 10.346596 13.547143 7.314438 8.805391 31 C 8.223812 11.738629 14.809868 8.539187 10.038366 32 H 2.778870 2.343239 6.095280 3.315843 4.137358 33 H 3.343836 3.897827 7.469422 2.611684 2.077564 34 H 3.489408 2.315725 6.363603 3.367868 2.063720 35 H 4.397971 4.966420 6.969287 2.552163 5.231604 36 H 4.789887 3.918041 5.480967 3.125863 5.219317 37 H 3.803976 4.610532 7.098924 3.866404 5.975219 38 H 5.274957 4.630941 6.430948 0.978304 2.459023 39 H 6.525150 4.506971 4.507992 2.342465 3.884284 40 H 6.963175 2.577861 2.617058 5.859792 5.261207 41 H 8.405867 5.207559 2.604218 4.775105 5.491215 42 H 5.950707 3.503192 6.176947 4.903381 2.136060 43 H 2.456560 6.848364 11.161296 6.239201 6.765736 44 H 8.094404 6.447026 7.221110 4.648603 3.142323 45 H 4.454935 8.719117 12.727395 7.094589 7.997114 46 H 4.931432 7.472144 10.216815 4.015126 6.044619 47 H 6.800540 10.877316 14.591408 8.555266 9.661340 48 H 7.142127 9.927386 12.480159 6.259365 8.138434 6 7 8 9 10 6 N 0.000000 7 N 5.097347 0.000000 8 N 6.968745 2.262824 0.000000 9 N 7.635410 10.668669 12.644214 0.000000 10 C 3.246340 3.008864 4.534582 10.413683 0.000000 11 C 2.506060 4.490814 5.985608 10.082215 1.572360 12 C 3.584255 2.447802 3.626014 10.439244 1.555463 13 C 4.696759 3.474641 4.467055 11.868418 1.542530 14 C 3.052455 5.431822 7.083860 10.150417 2.571426 15 C 1.299367 4.923691 6.531650 8.897407 2.578297 16 C 5.541998 4.366848 4.756968 12.965101 2.585044 17 C 5.535382 3.761456 4.791242 12.275703 2.560695 18 C 1.384876 6.018145 7.780175 6.883345 4.473269 19 C 6.877574 5.297001 5.320655 14.269739 3.879496 20 C 6.872955 4.795436 5.347805 13.636087 3.858531 21 C 6.062805 2.209482 1.327391 12.253261 3.631780 22 C 2.320983 6.534428 8.003532 7.794123 4.859530 23 C 7.428674 5.450091 5.573780 14.551460 4.346504 24 C 2.463618 6.712403 8.604333 5.409191 5.577958 25 C 6.407132 1.327094 1.358893 11.689340 4.164508 26 C 3.757591 7.888187 9.665603 4.843283 6.869781 27 C 2.842147 6.508460 8.582645 4.845050 5.636031 28 C 4.894906 8.736757 10.578746 3.518556 7.968235 29 C 4.230336 7.509031 9.595424 3.519799 6.928291 30 C 5.091599 8.573494 10.553029 2.596105 8.001072 31 C 6.489376 9.699043 11.681306 1.164299 9.319396 32 H 3.335311 5.007503 6.147356 10.969324 2.149801 33 H 2.954811 2.747047 4.171035 9.460669 2.167196 34 H 4.071793 3.319039 3.932057 11.129035 2.198836 35 H 2.832473 5.337266 7.227655 9.374749 2.850907 36 H 4.089767 5.568271 7.052624 11.118791 2.786806 37 H 3.282983 6.432788 8.040463 10.195946 3.518798 38 H 3.799709 1.947977 4.086032 9.730514 1.947678 39 H 5.317238 3.601007 5.013094 11.584176 2.724058 40 H 7.604099 6.131368 5.876947 15.103424 4.740555 41 H 7.618961 5.368694 5.931632 14.054212 4.728557 42 H 6.416696 3.239053 2.154328 12.866572 4.036834 43 H 3.364098 7.402403 8.755532 7.763371 5.881948 44 H 7.111450 2.106064 2.154017 11.840026 5.001448 45 H 4.120487 8.303817 9.923599 5.643251 7.163569 46 H 2.461928 5.772827 7.932969 5.662158 4.855665 47 H 5.860674 9.682715 11.446010 3.500725 8.946656 48 H 4.857771 7.640505 9.788556 3.503030 7.250857 11 12 13 14 15 11 C 0.000000 12 C 2.561791 0.000000 13 C 2.542431 2.545328 0.000000 14 C 1.539858 3.929679 3.093164 0.000000 15 C 1.512422 2.930497 3.899713 2.498715 0.000000 16 C 3.173068 3.119470 1.398345 3.839531 4.510658 17 C 3.592601 3.657886 1.400549 3.657845 4.951387 18 C 3.694387 4.477861 5.949709 4.304738 2.232259 19 C 4.456319 4.424564 2.458206 4.861830 5.850885 20 C 4.768163 4.825492 2.447592 4.712791 6.204451 21 C 4.944430 2.547302 3.671316 6.174123 5.471668 22 C 3.934298 4.637509 6.241585 4.770060 2.452513 23 C 5.093034 5.108967 2.804035 5.205493 6.557906 24 C 4.961167 5.588560 7.084251 5.363877 3.597415 25 C 5.687320 3.497866 4.295950 6.630529 6.185342 26 C 6.196633 6.729322 8.383049 6.643395 4.749315 27 C 5.241677 5.833522 7.097331 5.413755 4.135505 28 C 7.390103 7.853547 9.487192 7.723187 5.998728 29 C 6.606691 7.098215 8.367867 6.690115 5.523961 30 C 7.574028 8.022215 9.488156 7.750779 6.330377 31 C 8.951058 9.343348 10.788504 9.060696 7.743700 32 H 1.093225 2.831811 2.644759 2.154747 2.110829 33 H 2.803298 1.091839 3.480393 4.165815 2.591078 34 H 2.784574 1.089136 2.836499 4.261317 3.154403 35 H 2.175351 4.212524 3.564664 1.090610 2.761863 36 H 2.180697 4.266398 2.721740 1.092660 3.453959 37 H 2.170956 4.725026 4.033921 1.093285 2.723046 38 H 3.238582 2.425991 2.756080 3.804994 3.774897 39 H 3.785806 3.891602 2.134475 3.675721 4.984857 40 H 5.163455 5.107407 3.433454 5.633938 6.486131 41 H 5.652906 5.732612 3.432484 5.421250 7.064209 42 H 5.135219 2.885579 3.970205 6.450024 5.657858 43 H 4.968317 5.523368 7.246064 5.806171 3.512111 44 H 6.536740 4.481806 5.098444 7.349909 7.022583 45 H 6.384732 6.909729 8.652108 6.948814 4.881261 46 H 4.588983 5.235461 6.253392 4.655072 3.727423 47 H 8.329467 8.755218 10.470408 8.697463 6.895304 48 H 7.067028 7.524712 8.613669 7.018402 6.152083 16 17 18 19 20 16 C 0.000000 17 C 2.375800 0.000000 18 C 6.676991 6.869836 0.000000 19 C 1.387696 2.790961 8.038897 0.000000 20 C 2.762150 1.394841 8.205338 2.430279 0.000000 21 C 3.822139 4.349803 6.853388 4.589041 5.042715 22 C 6.700163 7.350959 1.374845 8.051923 8.615046 23 C 2.371361 2.391885 8.694370 1.389668 1.388725 24 C 7.950850 7.849770 1.474344 9.306363 9.220879 25 C 4.970171 4.411321 7.278198 5.655041 5.155522 26 C 9.167155 9.211412 2.517538 10.536236 10.578981 27 C 8.151305 7.631222 2.490710 9.459207 9.007081 28 C 10.363730 10.207164 3.789966 11.726263 11.588726 29 C 9.473438 8.800891 3.772910 10.764961 10.167438 30 C 10.509222 10.030993 4.287262 11.838336 11.409779 31 C 11.856217 11.250163 5.719053 13.171434 12.620012 32 H 2.750378 3.869631 4.322500 3.982271 4.837644 33 H 4.150552 4.513070 3.648276 5.486010 5.770797 34 H 2.900269 4.132862 4.820230 4.177236 5.127264 35 H 4.573588 3.871054 4.127810 5.595915 5.021963 36 H 3.376559 3.034972 5.372034 4.162196 3.877233 37 H 4.553238 4.659827 4.314086 5.517852 5.605504 38 H 4.047884 2.927590 4.968030 5.109082 4.252375 39 H 3.356537 1.083095 6.671495 3.874010 2.149847 40 H 2.155576 3.873890 8.683697 1.082988 3.416234 41 H 3.845877 2.168220 8.978061 3.405359 1.083815 42 H 3.745964 4.830835 7.128953 4.438314 5.401063 43 H 7.621698 8.392574 2.219197 8.961597 9.642772 44 H 5.860943 4.971478 7.981796 6.445789 5.626259 45 H 9.291702 9.603180 2.749722 10.662083 10.944103 46 H 7.391057 6.673857 2.679384 8.654932 8.038701 47 H 11.294044 11.236257 4.664227 12.664903 12.616322 48 H 9.810308 8.880483 4.639708 11.048383 10.215255 21 22 23 24 25 21 C 0.000000 22 C 6.938765 0.000000 23 C 5.125193 8.896684 0.000000 24 C 7.826124 2.545049 9.850006 0.000000 25 C 2.098243 7.726214 5.711339 7.945972 0.000000 26 C 8.876505 3.036134 11.154836 1.407038 9.067962 27 C 7.970389 3.786801 9.812015 1.406505 7.732046 28 C 9.902155 4.422393 12.261705 2.431944 9.876995 29 C 9.095785 4.971178 11.048803 2.432235 8.661384 30 C 10.008484 5.234708 12.221375 2.813087 9.697965 31 C 11.227793 6.642816 13.494327 4.244893 10.764370 32 H 4.988969 4.227877 4.856569 5.705301 6.083854 33 H 3.207247 3.878030 6.150851 4.662643 3.883599 34 H 2.656068 4.667723 5.117748 6.073845 4.152383 35 H 6.451231 4.888656 5.755787 4.937015 6.578825 36 H 6.207130 5.794758 4.347583 6.428879 6.650264 37 H 7.053591 4.630062 5.960503 5.385198 7.645885 38 H 3.704832 5.723975 5.157632 5.646934 3.173676 39 H 4.723924 7.342630 3.377081 7.482718 4.341392 40 H 5.101174 8.545428 2.165102 10.015438 6.402496 41 H 5.823010 9.489831 2.146711 9.898610 5.620572 42 H 1.080749 7.008101 5.207839 8.218723 3.157094 43 H 7.686191 1.079841 9.869424 2.952376 8.541630 44 H 3.142951 8.543681 6.313744 8.507164 1.081139 45 H 9.042874 2.738565 11.398116 2.167466 9.461777 46 H 7.363752 4.052740 8.909826 2.149936 7.019397 47 H 10.756881 5.080986 13.250778 3.414214 10.791641 48 H 9.409025 5.912284 11.200786 3.414667 8.745534 26 27 28 29 30 26 C 0.000000 27 C 2.418960 0.000000 28 C 1.387625 2.794167 0.000000 29 C 2.794151 1.388674 2.430948 0.000000 30 C 2.418805 2.418703 1.406511 1.405270 0.000000 31 C 3.727587 3.728601 2.459464 2.459787 1.431807 32 H 6.831243 6.159095 8.101299 7.541240 8.419557 33 H 5.749803 4.961780 6.847466 6.198318 7.048065 34 H 7.108339 6.523316 8.323484 7.828400 8.649384 35 H 6.276535 4.732771 7.221869 5.923073 7.077172 36 H 7.725330 6.404297 8.789996 7.649617 8.764172 37 H 6.547057 5.587357 7.651787 6.845070 7.788938 38 H 6.976738 5.289165 7.826574 6.361256 7.564987 39 H 8.873866 7.084906 9.762016 8.162083 9.451850 40 H 11.186185 10.277425 12.425235 11.610695 12.627685 41 H 11.281923 9.555539 12.219782 10.639034 11.933958 42 H 9.201289 8.524900 10.307913 9.707067 10.545502 43 H 2.926181 4.330506 4.265394 5.333136 5.313373 44 H 9.626272 8.142807 10.321875 8.948154 10.016168 45 H 1.084486 3.408615 2.132191 3.878536 3.394301 46 H 3.397576 1.083207 3.877323 2.148167 3.403041 47 H 2.148640 3.878568 1.084407 3.413444 2.161625 48 H 3.878673 2.149894 3.413585 1.084528 2.160335 31 32 33 34 35 31 C 0.000000 32 H 9.822739 0.000000 33 H 8.365077 3.259918 0.000000 34 H 10.009655 2.627330 1.778504 0.000000 35 H 8.322475 3.063806 4.282813 4.771210 0.000000 36 H 10.047928 2.501517 4.734919 4.552805 1.775544 37 H 9.103469 2.479572 4.867865 4.902625 1.773845 38 H 8.730203 4.050853 2.616039 3.474890 3.507101 39 H 10.602149 4.330303 4.555134 4.593572 3.572378 40 H 13.987628 4.506176 6.160503 4.657118 6.463357 41 H 13.081940 5.816921 6.625761 6.126798 5.584601 42 H 11.811475 4.952636 3.590132 2.557076 6.883474 43 H 6.651017 5.161203 4.727691 5.458566 5.940997 44 H 10.983628 7.016963 4.779820 5.204925 7.179264 45 H 4.589703 6.865097 5.948626 7.127952 6.740993 46 H 4.605101 5.592419 4.482985 6.022003 3.874598 47 H 2.681218 8.978962 7.731243 9.160038 8.241338 48 H 2.681861 8.068021 6.689326 8.349760 6.136972 36 37 38 39 40 36 H 0.000000 37 H 1.771620 0.000000 38 H 4.012697 4.838606 0.000000 39 H 3.191884 4.734163 2.439516 0.000000 40 H 4.962137 6.159896 6.086415 4.956910 0.000000 41 H 4.547503 6.313601 4.800327 2.500441 4.304047 42 H 6.468275 7.229083 4.533027 5.382193 4.734090 43 H 6.825633 5.583899 6.724791 8.405661 9.386952 44 H 7.340987 8.396239 3.700680 4.737886 7.228292 45 H 8.034783 6.759301 7.502545 9.377108 11.222988 46 H 5.574860 4.973712 4.384780 6.070950 9.526089 47 H 9.775340 8.566203 8.854314 10.817874 13.325662 48 H 7.895051 7.256765 6.444707 8.135416 11.952451 41 42 43 44 45 41 H 0.000000 42 H 6.270579 0.000000 43 H 10.536468 7.684125 0.000000 44 H 5.906617 4.172854 9.360557 0.000000 45 H 11.717867 9.245321 2.262606 10.102358 0.000000 46 H 8.540487 7.981999 4.803134 7.406558 4.302072 47 H 13.269165 11.115371 4.713049 11.242695 2.454182 48 H 10.583532 10.109852 6.354599 8.913062 4.963036 46 47 48 46 H 0.000000 47 H 4.961729 0.000000 48 H 2.479750 4.309435 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691543 0.0621922 0.0589818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0447294694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= 0.000009 -0.000035 -0.000007 Rot= 1.000000 -0.000007 -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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1634 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2828 2635. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044713 A.U. after 6 cycles NFock= 6 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 -0.000003795 0.000007075 -0.000008803 2 9 -0.000000223 -0.000001763 -0.000002906 3 9 0.000003844 0.000000215 0.000001870 4 8 0.000008230 -0.000003880 -0.000002814 5 7 -0.000001063 -0.000011270 -0.000005376 6 7 0.000011308 0.000008197 -0.000007610 7 7 0.000003877 0.000002402 0.000005101 8 7 -0.000008384 -0.000004914 -0.000003233 9 7 0.000002665 0.000003184 -0.000000384 10 6 -0.000000675 0.000001243 0.000002853 11 6 -0.000001553 -0.000001314 -0.000003158 12 6 -0.000000714 -0.000002588 0.000004899 13 6 -0.000000783 0.000001868 -0.000009165 14 6 0.000001279 -0.000001824 -0.000007424 15 6 -0.000004079 -0.000012118 0.000019229 16 6 -0.000010599 -0.000004001 0.000007209 17 6 0.000001517 0.000000339 0.000002774 18 6 -0.000013387 -0.000001968 -0.000006108 19 6 0.000012912 -0.000000827 0.000009689 20 6 -0.000003593 0.000000542 0.000002566 21 6 0.000007832 0.000008682 0.000008425 22 6 0.000006551 -0.000006540 0.000000927 23 6 -0.000004871 0.000003183 -0.000011898 24 6 0.000004180 0.000002122 0.000001409 25 6 -0.000004742 0.000003938 0.000014441 26 6 0.000003445 -0.000001552 0.000001985 27 6 0.000000583 0.000004130 -0.000009077 28 6 0.000000351 -0.000002078 0.000005854 29 6 -0.000002497 0.000001471 -0.000001214 30 6 0.000000338 0.000002605 -0.000003650 31 6 -0.000007122 0.000000710 0.000001077 32 1 0.000000891 0.000000744 -0.000002745 33 1 0.000000411 -0.000001970 0.000002282 34 1 0.000000471 -0.000001440 -0.000000299 35 1 0.000000142 0.000001840 -0.000002359 36 1 0.000001818 0.000001287 -0.000000917 37 1 -0.000000607 0.000002084 -0.000002642 38 1 -0.000003695 0.000002603 0.000000361 39 1 -0.000000194 0.000001812 0.000000960 40 1 -0.000002063 -0.000002101 -0.000001703 41 1 -0.000000952 0.000002516 -0.000000474 42 1 0.000001316 -0.000001934 0.000001724 43 1 0.000000256 -0.000003498 -0.000002012 44 1 0.000000072 -0.000000637 0.000004476 45 1 0.000000557 -0.000001224 -0.000003004 46 1 0.000001484 0.000001851 0.000000572 47 1 0.000000363 -0.000000522 -0.000000597 48 1 -0.000001104 0.000003321 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019229 RMS 0.000004871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010438 RMS 0.000002495 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.12D-08 DEPred=-1.48D-08 R= 7.54D-01 Trust test= 7.54D-01 RLast= 1.38D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00239 0.00333 0.00418 0.00623 Eigenvalues --- 0.00736 0.00960 0.01251 0.01311 0.01459 Eigenvalues --- 0.01725 0.01744 0.01837 0.01998 0.02017 Eigenvalues --- 0.02081 0.02087 0.02087 0.02116 0.02128 Eigenvalues --- 0.02130 0.02141 0.02151 0.02162 0.02168 Eigenvalues --- 0.02190 0.02198 0.02227 0.02234 0.02243 Eigenvalues --- 0.02380 0.02410 0.02447 0.02889 0.03763 Eigenvalues --- 0.04209 0.04825 0.05072 0.05256 0.05516 Eigenvalues --- 0.05628 0.05678 0.05854 0.06325 0.06837 Eigenvalues --- 0.07670 0.08192 0.08263 0.09402 0.12867 Eigenvalues --- 0.14563 0.15557 0.15974 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16034 0.16111 0.16171 0.16255 0.17263 Eigenvalues --- 0.17960 0.19036 0.19503 0.21074 0.21967 Eigenvalues --- 0.22402 0.22718 0.23461 0.23614 0.23934 Eigenvalues --- 0.24298 0.24529 0.24858 0.24999 0.25037 Eigenvalues --- 0.25116 0.25465 0.25740 0.25774 0.26120 Eigenvalues --- 0.26619 0.27361 0.28200 0.28578 0.30084 Eigenvalues --- 0.31134 0.31637 0.33139 0.34180 0.34435 Eigenvalues --- 0.34529 0.34652 0.34680 0.34805 0.35055 Eigenvalues --- 0.35284 0.35435 0.35448 0.35527 0.35566 Eigenvalues --- 0.35632 0.35654 0.35733 0.35918 0.36093 Eigenvalues --- 0.36537 0.40748 0.40992 0.41159 0.41482 Eigenvalues --- 0.41910 0.42504 0.43787 0.44270 0.45147 Eigenvalues --- 0.45687 0.46150 0.46570 0.46993 0.47096 Eigenvalues --- 0.47539 0.47942 0.48234 0.49775 0.51272 Eigenvalues --- 0.51318 0.52899 0.53913 0.54929 0.60339 Eigenvalues --- 0.62061 0.65961 1.26044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.85538172D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76625 0.21430 0.01945 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019710 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 3.33974 -0.00001 0.00003 -0.00009 -0.00006 3.33968 R2 3.25887 0.00000 -0.00001 0.00002 0.00001 3.25889 R3 2.57411 -0.00000 0.00000 -0.00001 -0.00001 2.57410 R4 2.54846 -0.00000 -0.00000 0.00000 -0.00000 2.54846 R5 2.67402 0.00000 -0.00001 0.00003 0.00002 2.67404 R6 1.84873 0.00000 -0.00000 0.00001 0.00001 1.84873 R7 2.57498 -0.00000 -0.00001 0.00002 0.00001 2.57499 R8 2.75548 0.00000 0.00000 0.00000 0.00000 2.75548 R9 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R10 2.45545 0.00001 -0.00000 0.00002 0.00002 2.45547 R11 2.61704 -0.00001 0.00001 -0.00003 -0.00002 2.61701 R12 2.50784 0.00000 -0.00000 0.00001 0.00001 2.50785 R13 2.50841 -0.00000 0.00000 -0.00001 -0.00000 2.50840 R14 2.56794 -0.00001 0.00001 -0.00003 -0.00002 2.56792 R15 2.20021 0.00000 0.00000 -0.00000 -0.00000 2.20020 R16 2.97133 -0.00000 0.00000 -0.00001 -0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91496 0.00000 -0.00000 0.00001 0.00001 2.91497 R19 2.90991 0.00000 -0.00001 0.00002 0.00001 2.90992 R20 2.85806 0.00000 -0.00001 0.00002 0.00001 2.85807 R21 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 -0.00000 -0.00000 0.00000 -0.00000 2.05817 R24 2.64249 0.00001 -0.00001 0.00004 0.00003 2.64252 R25 2.64665 -0.00000 0.00001 -0.00003 -0.00002 2.64664 R26 2.06095 0.00000 0.00000 -0.00001 -0.00000 2.06095 R27 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R28 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R29 2.62237 -0.00001 0.00000 -0.00002 -0.00002 2.62235 R30 2.63587 0.00000 -0.00001 0.00002 0.00001 2.63588 R31 2.04675 -0.00000 -0.00000 0.00000 0.00000 2.04675 R32 2.59808 0.00000 -0.00000 0.00001 0.00001 2.59809 R33 2.78611 0.00000 -0.00000 0.00002 0.00001 2.78612 R34 2.62609 0.00001 -0.00000 0.00002 0.00002 2.62611 R35 2.04655 0.00000 -0.00000 0.00000 0.00000 2.04655 R36 2.62431 -0.00000 0.00001 -0.00002 -0.00002 2.62429 R37 2.04811 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65892 0.00000 0.00000 -0.00000 0.00000 2.65892 R41 2.65791 0.00001 -0.00000 0.00001 0.00001 2.65792 R42 2.04306 -0.00000 -0.00000 0.00000 0.00000 2.04306 R43 2.62223 -0.00000 0.00001 -0.00002 -0.00001 2.62222 R44 2.04938 -0.00000 -0.00000 0.00001 0.00000 2.04938 R45 2.62421 -0.00000 0.00000 -0.00001 -0.00001 2.62421 R46 2.04696 -0.00000 0.00000 -0.00001 -0.00000 2.04696 R47 2.65792 0.00001 -0.00000 0.00001 0.00001 2.65793 R48 2.04923 0.00000 -0.00000 0.00001 0.00000 2.04924 R49 2.65557 0.00000 0.00000 -0.00000 -0.00000 2.65557 R50 2.04946 0.00000 -0.00000 0.00001 0.00001 2.04947 R51 2.70572 -0.00000 -0.00000 -0.00000 -0.00000 2.70572 A1 1.55725 0.00000 -0.00001 0.00002 0.00001 1.55726 A2 1.87680 -0.00000 0.00000 -0.00002 -0.00002 1.87678 A3 2.10079 0.00001 0.00000 0.00003 0.00003 2.10081 A4 1.90635 -0.00000 -0.00000 -0.00000 -0.00001 1.90635 A5 2.27586 -0.00000 0.00000 -0.00002 -0.00002 2.27584 A6 1.96334 -0.00000 -0.00000 -0.00001 -0.00001 1.96333 A7 1.79247 -0.00000 0.00001 -0.00001 -0.00001 1.79246 A8 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A9 1.87049 -0.00000 0.00001 -0.00003 -0.00002 1.87047 A10 1.90415 0.00000 0.00001 -0.00001 -0.00000 1.90415 A11 1.93089 -0.00000 0.00001 -0.00001 -0.00001 1.93088 A12 1.91943 -0.00000 -0.00002 0.00002 0.00000 1.91943 A13 1.90961 0.00000 -0.00001 0.00002 0.00001 1.90962 A14 1.92843 0.00000 -0.00000 0.00001 0.00001 1.92844 A15 1.94471 0.00000 0.00001 -0.00001 0.00000 1.94471 A16 1.97897 -0.00000 -0.00001 0.00000 -0.00001 1.97897 A17 1.85204 -0.00000 -0.00001 0.00001 0.00000 1.85204 A18 1.91802 0.00000 -0.00000 0.00000 0.00000 1.91802 A19 1.89629 0.00000 -0.00000 0.00001 0.00001 1.89630 A20 1.86947 0.00000 0.00001 -0.00003 -0.00002 1.86945 A21 1.95466 0.00001 -0.00000 0.00001 0.00001 1.95468 A22 1.88960 -0.00000 0.00000 0.00001 0.00001 1.88961 A23 1.87341 -0.00000 0.00001 -0.00003 -0.00002 1.87339 A24 1.89598 -0.00000 -0.00000 0.00000 0.00000 1.89598 A25 1.94205 -0.00000 0.00000 -0.00001 -0.00001 1.94204 A26 1.90706 0.00000 -0.00001 0.00001 0.00000 1.90706 A27 2.14624 -0.00000 0.00001 -0.00003 -0.00002 2.14622 A28 2.10938 0.00000 -0.00000 0.00001 0.00001 2.10939 A29 2.02756 0.00000 -0.00001 0.00002 0.00001 2.02757 A30 1.92709 0.00000 0.00001 -0.00002 -0.00001 1.92709 A31 1.93236 -0.00000 0.00000 -0.00000 -0.00000 1.93236 A32 1.91829 -0.00000 -0.00000 -0.00000 -0.00001 1.91829 A33 1.89943 0.00000 -0.00000 0.00001 0.00001 1.89944 A34 1.89596 0.00000 -0.00001 0.00002 0.00001 1.89597 A35 1.88987 0.00000 -0.00000 0.00000 -0.00000 1.88987 A36 1.97860 0.00000 0.00000 0.00001 0.00001 1.97861 A37 2.10666 0.00000 -0.00001 0.00004 0.00003 2.10669 A38 2.19734 -0.00001 0.00001 -0.00005 -0.00004 2.19730 A39 2.08118 0.00000 -0.00000 0.00001 0.00001 2.08118 A40 2.04044 0.00000 -0.00000 0.00001 0.00001 2.04045 A41 2.16157 -0.00000 0.00001 -0.00002 -0.00002 2.16155 A42 2.13327 0.00000 0.00000 -0.00000 -0.00000 2.13327 A43 2.05839 -0.00000 0.00001 -0.00002 -0.00001 2.05838 A44 2.09150 0.00000 -0.00001 0.00002 0.00001 2.09151 A45 1.99833 0.00000 -0.00000 0.00001 0.00001 1.99834 A46 2.07641 0.00000 -0.00000 0.00001 0.00001 2.07642 A47 2.20845 -0.00000 0.00000 -0.00002 -0.00002 2.20843 A48 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 A49 2.11180 0.00000 -0.00000 0.00002 0.00002 2.11182 A50 2.12483 -0.00000 0.00000 -0.00002 -0.00002 2.12481 A51 2.06775 -0.00000 0.00000 -0.00001 -0.00001 2.06774 A52 2.12103 0.00000 -0.00000 0.00001 0.00000 2.12103 A53 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A54 1.92965 0.00000 0.00000 0.00001 0.00001 1.92965 A55 2.14372 -0.00000 -0.00001 0.00001 0.00001 2.14373 A56 2.20980 -0.00000 0.00001 -0.00002 -0.00001 2.20978 A57 1.92723 -0.00000 0.00001 -0.00003 -0.00002 1.92721 A58 2.10448 0.00000 -0.00001 0.00003 0.00002 2.10450 A59 2.25147 0.00000 0.00000 0.00000 0.00000 2.25147 A60 2.06888 -0.00000 0.00001 -0.00002 -0.00001 2.06887 A61 2.08464 0.00000 -0.00000 0.00001 0.00001 2.08465 A62 2.12966 0.00000 -0.00001 0.00001 0.00001 2.12967 A63 2.12532 -0.00000 0.00000 -0.00002 -0.00002 2.12530 A64 2.08829 0.00000 -0.00000 0.00001 0.00000 2.08829 A65 2.06958 0.00000 -0.00000 0.00001 0.00001 2.06959 A66 2.00356 0.00000 -0.00001 0.00001 0.00001 2.00357 A67 2.12308 -0.00000 0.00000 -0.00002 -0.00002 2.12307 A68 2.15653 -0.00000 0.00000 0.00001 0.00001 2.15654 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A71 2.07143 0.00000 -0.00000 0.00001 0.00001 2.07144 A72 2.11101 -0.00000 0.00000 -0.00001 -0.00001 2.11100 A73 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.09772 0.00000 -0.00000 0.00001 0.00001 2.09772 A75 2.09295 -0.00000 -0.00000 -0.00000 -0.00000 2.09295 A76 2.09841 0.00000 -0.00000 0.00000 0.00000 2.09842 A77 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A78 2.09305 -0.00000 -0.00000 0.00000 0.00000 2.09305 A79 2.09876 0.00000 0.00000 -0.00001 -0.00000 2.09876 A80 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A81 2.08854 0.00000 0.00000 0.00000 0.00001 2.08855 A82 2.09634 -0.00000 -0.00000 -0.00000 -0.00000 2.09633 A83 2.09831 -0.00000 -0.00000 0.00000 -0.00000 2.09831 A84 3.14106 -0.00000 0.00000 -0.00002 -0.00002 3.14104 A85 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D1 0.00658 -0.00000 -0.00003 -0.00009 -0.00013 0.00645 D2 3.11341 -0.00000 -0.00001 -0.00008 -0.00009 3.11333 D3 -0.00359 0.00000 0.00003 0.00011 0.00013 -0.00346 D4 3.13522 0.00000 -0.00000 0.00004 0.00004 3.13526 D5 -2.79413 0.00000 -0.00001 -0.00016 -0.00018 -2.79430 D6 -0.71654 -0.00000 -0.00002 -0.00016 -0.00018 -0.71672 D7 1.40841 -0.00000 -0.00001 -0.00017 -0.00018 1.40823 D8 3.12138 -0.00000 0.00005 -0.00009 -0.00004 3.12134 D9 -0.00158 -0.00000 -0.00004 -0.00005 -0.00008 -0.00166 D10 -0.99052 -0.00000 -0.00001 0.00008 0.00007 -0.99044 D11 1.09945 0.00000 -0.00001 0.00010 0.00009 1.09954 D12 -3.12699 -0.00000 -0.00001 0.00010 0.00009 -3.12689 D13 2.12798 0.00000 0.00010 0.00003 0.00013 2.12811 D14 -2.06525 0.00000 0.00010 0.00005 0.00015 -2.06509 D15 -0.00849 0.00000 0.00010 0.00005 0.00015 -0.00834 D16 -0.00326 0.00001 0.00005 0.00008 0.00014 -0.00312 D17 -3.13862 0.00000 -0.00000 0.00004 0.00004 -3.13859 D18 -3.12374 0.00000 -0.00005 0.00013 0.00009 -3.12366 D19 0.02408 -0.00000 -0.00010 0.00009 -0.00001 0.02406 D20 -0.00763 0.00000 0.00003 0.00005 0.00009 -0.00754 D21 -3.11232 0.00000 0.00000 0.00004 0.00004 -3.11228 D22 0.00486 -0.00000 -0.00001 0.00003 0.00002 0.00488 D23 -3.13423 -0.00000 -0.00000 -0.00002 -0.00002 -3.13425 D24 0.00600 -0.00000 0.00001 -0.00001 0.00000 0.00600 D25 -3.14014 0.00000 0.00002 0.00003 0.00005 -3.14010 D26 0.00643 -0.00001 -0.00004 -0.00008 -0.00013 0.00631 D27 3.14151 -0.00000 0.00001 -0.00003 -0.00002 3.14148 D28 -0.00791 0.00000 0.00002 0.00006 0.00008 -0.00783 D29 3.13833 0.00000 0.00001 0.00002 0.00003 3.13837 D30 -0.92056 0.00000 0.00001 0.00014 0.00014 -0.92042 D31 1.25424 0.00000 0.00001 0.00014 0.00015 1.25439 D32 -2.98169 -0.00000 0.00001 0.00011 0.00012 -2.98156 D33 -2.98828 0.00000 -0.00000 0.00016 0.00016 -2.98812 D34 -0.81347 0.00000 -0.00000 0.00016 0.00016 -0.81331 D35 1.23378 -0.00000 0.00000 0.00014 0.00014 1.23392 D36 1.17374 0.00000 0.00002 0.00012 0.00013 1.17387 D37 -2.93464 0.00000 0.00001 0.00012 0.00014 -2.93451 D38 -0.88739 -0.00000 0.00002 0.00010 0.00012 -0.88727 D39 1.15060 0.00000 -0.00000 0.00007 0.00006 1.15067 D40 -0.93562 0.00000 -0.00000 0.00005 0.00004 -0.93558 D41 -3.03571 0.00000 0.00000 0.00003 0.00004 -3.03567 D42 -3.08572 0.00000 0.00000 0.00004 0.00004 -3.08567 D43 1.11124 -0.00000 0.00000 0.00002 0.00002 1.11126 D44 -0.98884 -0.00000 0.00001 0.00001 0.00002 -0.98882 D45 -0.97583 0.00000 -0.00002 0.00009 0.00007 -0.97576 D46 -3.06205 -0.00000 -0.00002 0.00006 0.00004 -3.06201 D47 1.12105 -0.00000 -0.00001 0.00005 0.00004 1.12109 D48 -3.09933 -0.00000 -0.00001 0.00006 0.00005 -3.09928 D49 0.04750 -0.00000 0.00001 0.00002 0.00003 0.04753 D50 1.12699 -0.00000 -0.00002 0.00009 0.00007 1.12705 D51 -2.00936 -0.00000 -0.00000 0.00004 0.00004 -2.00932 D52 -0.98874 0.00000 0.00001 0.00004 0.00005 -0.98869 D53 2.15809 0.00000 0.00003 0.00000 0.00003 2.15812 D54 1.12783 -0.00000 -0.00004 0.00007 0.00003 1.12786 D55 -0.97692 -0.00000 -0.00004 0.00007 0.00003 -0.97689 D56 -3.06402 -0.00000 -0.00004 0.00008 0.00004 -3.06398 D57 -1.08079 0.00000 -0.00003 0.00007 0.00003 -1.08075 D58 3.09765 0.00000 -0.00004 0.00007 0.00003 3.09768 D59 1.01054 0.00000 -0.00003 0.00007 0.00004 1.01058 D60 -3.12104 -0.00000 -0.00004 0.00009 0.00005 -3.12099 D61 1.05740 -0.00000 -0.00005 0.00009 0.00005 1.05744 D62 -1.02971 0.00000 -0.00005 0.00010 0.00005 -1.02966 D63 1.96407 -0.00000 -0.00002 -0.00014 -0.00015 1.96391 D64 -1.21692 -0.00000 0.00001 -0.00012 -0.00010 -1.21702 D65 -2.12995 -0.00000 -0.00002 -0.00014 -0.00015 -2.13010 D66 0.97225 0.00000 0.00002 -0.00012 -0.00010 0.97215 D67 -0.07298 -0.00000 -0.00001 -0.00014 -0.00015 -0.07313 D68 3.02922 0.00000 0.00002 -0.00012 -0.00010 3.02912 D69 -0.00062 -0.00000 0.00000 -0.00003 -0.00002 -0.00064 D70 -3.14135 0.00000 0.00001 -0.00002 -0.00001 -3.14136 D71 3.13596 -0.00000 -0.00001 0.00001 -0.00000 3.13596 D72 -0.00477 0.00000 -0.00001 0.00002 0.00001 -0.00476 D73 3.14098 0.00000 -0.00001 0.00003 0.00002 3.14100 D74 0.00703 0.00000 -0.00001 0.00003 0.00002 0.00704 D75 0.00429 0.00000 0.00001 -0.00001 -0.00000 0.00428 D76 -3.12967 0.00000 0.00000 -0.00001 -0.00000 -3.12967 D77 -3.13888 -0.00000 0.00001 -0.00001 -0.00000 -3.13888 D78 0.00288 -0.00000 0.00001 -0.00001 -0.00001 0.00288 D79 0.00187 -0.00000 0.00000 -0.00001 -0.00001 0.00186 D80 -3.13955 -0.00000 0.00000 -0.00002 -0.00002 -3.13957 D81 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D82 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14143 D83 3.13278 -0.00000 -0.00000 -0.00000 -0.00000 3.13278 D84 -0.00762 0.00000 0.00000 -0.00000 0.00000 -0.00762 D85 0.00023 -0.00000 -0.00001 -0.00010 -0.00012 0.00012 D86 -3.13828 -0.00000 0.00002 -0.00003 -0.00001 -3.13829 D87 3.13910 -0.00000 -0.00003 -0.00004 -0.00007 3.13903 D88 0.00059 0.00000 0.00001 0.00003 0.00003 0.00062 D89 -3.07353 0.00000 0.00012 0.00008 0.00021 -3.07332 D90 0.06877 0.00000 0.00012 0.00007 0.00020 0.06897 D91 0.07090 0.00000 0.00014 0.00002 0.00016 0.07106 D92 -3.06999 -0.00000 0.00013 0.00001 0.00015 -3.06984 D93 -3.14140 -0.00000 -0.00000 -0.00001 -0.00001 -3.14141 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00176 D95 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D96 -3.14001 0.00000 0.00000 0.00001 0.00001 -3.14001 D97 3.14102 0.00000 -0.00000 0.00001 0.00001 3.14103 D98 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D99 -0.00174 0.00000 -0.00000 0.00001 0.00001 -0.00173 D100 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13827 D101 -3.13803 -0.00000 0.00001 -0.00001 0.00000 -3.13803 D102 0.00869 -0.00000 0.00001 0.00000 0.00002 0.00871 D103 0.00287 0.00000 0.00001 0.00001 0.00001 0.00288 D104 -3.13360 0.00000 0.00002 0.00001 0.00003 -3.13357 D105 3.13869 0.00000 -0.00000 0.00001 0.00000 3.13869 D106 -0.00100 0.00000 -0.00000 0.00001 0.00000 -0.00099 D107 -0.00222 -0.00000 -0.00001 -0.00000 -0.00001 -0.00223 D108 3.14128 -0.00000 -0.00001 -0.00000 -0.00001 3.14127 D109 -0.00161 -0.00000 -0.00001 -0.00000 -0.00001 -0.00161 D110 -3.14071 -0.00000 0.00000 -0.00000 0.00000 -3.14071 D111 3.13494 -0.00000 -0.00001 -0.00001 -0.00002 3.13492 D112 -0.00416 -0.00000 -0.00001 -0.00001 -0.00002 -0.00417 D113 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D114 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D117 -0.00034 -0.00000 -0.00000 -0.00000 -0.00001 -0.00035 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14118 D119 3.13877 -0.00000 -0.00001 -0.00001 -0.00001 3.13876 D120 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D121 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D122 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000972 0.000006 NO RMS Displacement 0.000197 0.000004 NO Predicted change in Energy=-5.961395D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760209 -1.787262 2.573103 2 9 0 -3.575256 -1.121648 1.750376 3 9 0 -7.052136 -1.123734 -1.407725 4 8 0 -0.882163 0.263945 -1.287189 5 7 0 -2.113278 2.063883 0.703500 6 7 0 1.549337 -1.024301 0.243229 7 7 0 -1.792558 2.767578 -0.418419 8 7 0 -3.440281 3.816824 0.723717 9 7 0 8.659334 1.015779 -1.650343 10 6 0 -1.571367 -0.221175 -0.150525 11 6 0 -0.894231 -1.580222 0.257870 12 6 0 -1.434105 0.809599 1.006252 13 6 0 -3.057880 -0.467796 -0.480478 14 6 0 -0.816765 -2.550839 -0.935063 15 6 0 0.477704 -1.407132 0.870465 16 6 0 -3.986644 -0.901713 0.470587 17 6 0 -3.548583 -0.268621 -1.777032 18 6 0 2.663048 -0.995994 1.065843 19 6 0 -5.327265 -1.129471 0.193934 20 6 0 -4.886658 -0.483534 -2.107136 21 6 0 -3.096399 2.706248 1.364287 22 6 0 2.422533 -1.378497 2.364323 23 6 0 -5.754146 -0.910534 -1.110307 24 6 0 3.957307 -0.572013 0.501178 25 6 0 -2.619416 3.803910 -0.359140 26 6 0 5.141335 -0.598456 1.260873 27 6 0 4.022629 -0.126409 -0.831279 28 6 0 6.349879 -0.191576 0.713738 29 6 0 5.226684 0.282398 -1.389434 30 6 0 6.401902 0.253481 -0.619495 31 6 0 7.646794 0.673789 -1.188397 32 1 0 -1.536103 -2.020383 1.025592 33 1 0 -0.374306 1.022651 1.159705 34 1 0 -1.860873 0.424498 1.931337 35 1 0 -0.164965 -2.148292 -1.711297 36 1 0 -1.808822 -2.720337 -1.360498 37 1 0 -0.415499 -3.513284 -0.606502 38 1 0 -1.064879 1.222592 -1.355703 39 1 0 -2.851108 0.056643 -2.539152 40 1 0 -6.007423 -1.463887 0.967508 41 1 0 -5.254217 -0.325946 -3.114471 42 1 0 -3.517285 2.339260 2.289593 43 1 0 3.111618 -1.439699 3.193463 44 1 0 -2.622437 4.571384 -1.120610 45 1 0 5.125285 -0.943825 2.288771 46 1 0 3.113871 -0.104492 -1.420354 47 1 0 7.255389 -0.217634 1.309822 48 1 0 5.263786 0.625058 -2.417740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462754 0.000000 3 F 8.793178 4.697052 0.000000 4 O 4.669764 4.289454 6.325246 0.000000 5 N 5.155934 3.657996 6.245838 2.952671 0.000000 6 N 2.575489 5.342510 8.759045 3.148643 4.812845 7 N 6.017674 4.796641 6.616962 2.802100 1.362626 8 N 7.243627 5.045865 6.480560 4.817744 2.198670 9 N 9.385666 12.877060 15.858331 9.577960 11.076474 10 C 3.912419 2.905142 5.695085 1.415043 2.498902 11 C 2.853128 3.102541 6.395497 2.405890 3.868354 12 C 3.743491 2.977913 6.413060 2.421208 1.458137 13 C 5.063907 2.381577 4.152604 2.433099 2.950165 14 C 3.921367 4.106512 6.414038 2.837477 5.065717 15 C 1.767281 4.157189 7.872035 3.049132 4.334628 16 C 5.266629 1.362157 3.602025 3.753177 3.515467 17 C 6.308378 3.629184 3.625256 2.762855 3.695094 18 C 2.553182 6.277006 10.025949 4.437649 5.683962 19 C 6.568902 2.343525 2.353831 4.888176 4.559263 20 C 7.449258 4.123998 2.363964 4.155359 4.699004 21 C 6.043699 3.877004 6.164468 4.230604 1.347517 22 C 1.724529 6.034598 10.201108 5.191549 5.931432 23 C 7.534784 3.602171 1.348588 5.014669 5.039144 24 C 3.998893 7.655201 11.187321 5.226620 6.621245 25 C 7.161084 5.442868 6.710456 4.051009 2.100732 26 C 4.725407 8.745987 12.493120 6.596884 7.747781 27 C 4.999164 8.085994 11.134512 4.941379 6.693451 28 C 6.103103 10.022373 13.600865 7.517556 8.758551 29 C 6.319383 9.450074 12.359084 6.109731 7.837672 30 C 6.796030 10.346543 13.547293 7.314611 8.805462 31 C 8.223790 11.738585 14.810055 8.539370 10.038458 32 H 2.778882 2.343326 6.095213 3.315833 4.137403 33 H 3.343715 3.897819 7.469409 2.611675 2.077573 34 H 3.489100 2.315691 6.363613 3.367872 2.063704 35 H 4.397997 4.966614 6.969576 2.552083 5.231595 36 H 4.789965 3.918371 5.481214 3.125701 5.219343 37 H 3.804120 4.610733 7.099074 3.866338 5.975228 38 H 5.275006 4.630894 6.430800 0.978307 2.459110 39 H 6.525086 4.506974 4.507999 2.342461 3.884353 40 H 6.962998 2.577876 2.617033 5.859808 5.261105 41 H 8.405787 5.207570 2.604219 4.775121 5.491237 42 H 5.950254 3.503141 6.177188 4.903485 2.136062 43 H 2.456578 6.848207 11.161212 6.239306 6.765689 44 H 8.094331 6.446785 7.220737 4.648692 3.142322 45 H 4.454899 8.718996 12.727372 7.094761 7.997260 46 H 4.931444 7.472118 10.216981 4.015192 6.044476 47 H 6.800513 10.877233 14.591482 8.555475 9.661514 48 H 7.142130 9.927378 12.480398 6.259492 8.138392 6 7 8 9 10 6 N 0.000000 7 N 5.097489 0.000000 8 N 6.968762 2.262826 0.000000 9 N 7.635418 10.669044 12.644474 0.000000 10 C 3.246358 3.008876 4.534597 10.413777 0.000000 11 C 2.506049 4.490849 5.985607 10.082217 1.572358 12 C 3.584176 2.447827 3.626013 10.439230 1.555464 13 C 4.696797 3.474555 4.467022 11.868559 1.542535 14 C 3.052397 5.431819 7.083892 10.150312 2.571431 15 C 1.299378 4.923770 6.531604 8.897419 2.578295 16 C 5.542003 4.366697 4.756804 12.965180 2.585049 17 C 5.535458 3.761377 4.791277 12.275952 2.560696 18 C 1.384864 6.018300 7.780160 6.883338 4.473272 19 C 6.877583 5.296803 5.320452 14.269843 3.879488 20 C 6.873039 4.795304 5.347786 13.636367 3.858538 21 C 6.062725 2.209480 1.327390 12.253283 3.631829 22 C 2.320984 6.534569 8.003471 7.794087 4.859536 23 C 7.428719 5.449899 5.573646 14.551657 4.346497 24 C 2.463620 6.712636 8.604402 5.409176 5.577996 25 C 6.407259 1.327099 1.358884 11.689785 4.164521 26 C 3.757578 7.888541 9.665783 4.843269 6.869843 27 C 2.842174 6.508612 8.582665 4.845048 5.636062 28 C 4.894897 8.737143 10.578970 3.518546 7.968310 29 C 4.230359 7.509245 9.595512 3.519803 6.928345 30 C 5.091602 8.573815 10.553209 2.596102 8.001140 31 C 6.489380 9.699391 11.681527 1.164298 9.319476 32 H 3.335298 5.007545 6.147358 10.969314 2.149801 33 H 2.954715 2.747124 4.171054 9.460606 2.167201 34 H 4.071641 3.319043 3.932017 11.128918 2.198831 35 H 2.832377 5.337263 7.227697 9.374611 2.850922 36 H 4.089707 5.568212 7.052665 11.118672 2.786796 37 H 3.282934 6.432799 8.040477 10.195814 3.518797 38 H 3.799900 1.948076 4.086142 9.730874 1.947677 39 H 5.317330 3.601000 5.013222 11.584481 2.724052 40 H 7.604106 6.131164 5.876697 15.103498 4.740562 41 H 7.619068 5.368581 5.931660 14.054565 4.728566 42 H 6.416526 3.239053 2.154320 12.866420 4.036904 43 H 3.364098 7.402555 8.755460 7.763310 5.881956 44 H 7.111642 2.106060 2.154013 11.840664 5.001443 45 H 4.120451 8.304212 9.923814 5.643241 7.163625 46 H 2.461976 5.772842 7.932885 5.662161 4.855670 47 H 5.860663 9.683164 11.446298 3.500707 8.946745 48 H 4.857806 7.640659 9.788611 3.503043 7.250909 11 12 13 14 15 11 C 0.000000 12 C 2.561793 0.000000 13 C 2.542446 2.545339 0.000000 14 C 1.539866 3.929676 3.093269 0.000000 15 C 1.512427 2.930417 3.899712 2.498729 0.000000 16 C 3.173112 3.119453 1.398360 3.839740 4.510626 17 C 3.592591 3.657902 1.400540 3.657904 4.951407 18 C 3.694370 4.477765 5.949716 4.304679 2.232249 19 C 4.456351 4.424540 2.458201 4.862051 5.850851 20 C 4.768170 4.825505 2.447588 4.712911 6.204475 21 C 4.944444 2.547291 3.671403 6.174197 5.471560 22 C 3.934305 4.637432 6.241570 4.770050 2.452507 23 C 5.093051 5.108956 2.804024 5.205674 6.557897 24 C 4.961160 5.588495 7.084304 5.363795 3.597421 25 C 5.687341 3.497879 4.295864 6.630541 6.185389 26 C 6.196606 6.729328 8.383108 6.643258 4.749298 27 C 5.241691 5.833402 7.097409 5.413720 4.135539 28 C 7.390080 7.853555 9.487275 7.723047 5.998715 29 C 6.606705 7.098123 8.367974 6.690064 5.523990 30 C 7.574021 8.022177 9.488258 7.750674 6.330383 31 C 8.951053 9.343321 10.788624 9.060587 7.743708 32 H 1.093224 2.831886 2.644727 2.154762 2.110820 33 H 2.803315 1.091839 3.480403 4.165771 2.591027 34 H 2.784563 1.089136 2.836524 4.261343 3.154244 35 H 2.175351 4.212471 3.564820 1.090608 2.761855 36 H 2.180701 4.266423 2.721860 1.092658 3.453969 37 H 2.170957 4.725024 4.033988 1.093283 2.723072 38 H 3.238596 2.426050 2.755990 3.804903 3.775028 39 H 3.785766 3.891623 2.134462 3.675679 4.984888 40 H 5.163512 5.107395 3.433462 5.634197 6.486101 41 H 5.652908 5.732632 3.432482 5.421342 7.064247 42 H 5.135236 2.885562 3.970379 6.450138 5.657677 43 H 4.968327 5.523299 7.246044 5.806164 3.512105 44 H 6.536755 4.481819 5.098305 7.349894 7.022671 45 H 6.384679 6.909771 8.652140 6.948636 4.881214 46 H 4.589019 5.235271 6.253468 4.655106 3.727479 47 H 8.329439 8.755265 10.470495 8.697299 6.895285 48 H 7.067059 7.524594 8.613794 7.018387 6.152128 16 17 18 19 20 16 C 0.000000 17 C 2.375814 0.000000 18 C 6.676947 6.869889 0.000000 19 C 1.387687 2.790964 8.038853 0.000000 20 C 2.762164 1.394847 8.205392 2.430286 0.000000 21 C 3.822123 4.349966 6.853240 4.589034 5.042867 22 C 6.700083 7.350978 1.374848 8.051831 8.615055 23 C 2.371363 2.391878 8.694371 1.389677 1.388716 24 C 7.950849 7.849884 1.474352 9.306366 9.221000 25 C 4.969975 4.411268 7.278330 5.654785 5.155391 26 C 9.167143 9.211532 2.517534 10.536220 10.579098 27 C 8.151344 7.631378 2.490725 9.459267 9.007261 28 C 10.363741 10.207322 3.789959 11.726276 11.588888 29 C 9.473500 8.801089 3.772917 10.765049 10.167665 30 C 10.509265 10.031184 4.287258 11.838395 11.409989 31 C 11.856277 11.250382 5.719047 13.171515 12.620257 32 H 2.750382 3.869554 4.322484 3.982247 4.837572 33 H 4.150548 4.513075 3.648185 5.485996 5.770802 34 H 2.900264 4.132891 4.820035 4.177232 5.127295 35 H 4.573817 3.871221 4.127706 5.596181 5.022199 36 H 3.376858 3.034993 5.371974 4.162518 3.877348 37 H 4.553405 4.659850 4.314039 5.518036 5.605582 38 H 4.047804 2.927460 4.968244 5.108963 4.252236 39 H 3.356548 1.083096 6.671577 3.874014 2.149859 40 H 2.155578 3.873894 8.683643 1.082989 3.416232 41 H 3.845892 2.168228 8.978144 3.405367 1.083816 42 H 3.746063 4.831093 7.128675 4.438457 5.401348 43 H 7.621602 8.392588 2.219202 8.961483 9.642770 44 H 5.860697 4.971347 7.982019 6.445453 5.626022 45 H 9.291653 9.603262 2.749706 10.662017 10.944169 46 H 7.391111 6.674013 2.679401 8.655015 8.038893 47 H 11.294051 11.236418 4.664222 12.664906 12.616481 48 H 9.810399 8.880711 4.639720 11.048511 10.215525 21 22 23 24 25 21 C 0.000000 22 C 6.938575 0.000000 23 C 5.125266 8.896635 0.000000 24 C 7.826029 2.545046 9.850066 0.000000 25 C 2.098232 7.726309 5.711110 7.946203 0.000000 26 C 8.876487 3.036108 11.154881 1.407038 9.068325 27 C 7.970259 3.786807 9.812138 1.406510 7.732211 28 C 9.902160 4.422359 12.261789 2.431936 9.877410 29 C 9.095699 4.971170 11.048965 2.432231 8.661630 30 C 10.008456 5.234683 12.221511 2.813075 9.698325 31 C 11.227791 6.642786 13.494494 4.244879 10.764775 32 H 4.989016 4.227886 4.856512 5.705291 6.083867 33 H 3.207202 3.878005 6.150840 4.662562 3.883660 34 H 2.656023 4.667530 5.117761 6.073682 4.152361 35 H 6.451286 4.888600 5.756055 4.936885 6.578858 36 H 6.207265 5.794755 4.347823 6.428793 6.650232 37 H 7.053639 4.630069 5.960644 5.385115 7.645899 38 H 3.704950 5.724186 5.157487 5.647210 3.173787 39 H 4.724131 7.342682 3.377079 7.482869 4.341445 40 H 5.101130 8.545323 2.165101 10.015426 6.402209 41 H 5.823199 9.489865 2.146706 9.898770 5.620475 42 H 1.080748 7.007763 5.208073 8.218484 3.157081 43 H 7.685977 1.079841 9.869358 2.952366 8.541732 44 H 3.142942 8.543862 6.313409 8.507513 1.081139 45 H 9.042886 2.738524 11.398107 2.167464 9.462178 46 H 7.363555 4.052755 8.909969 2.149941 7.019427 47 H 10.756931 5.080952 13.250854 3.414210 10.792128 48 H 9.408920 5.912283 11.200993 3.414667 8.745731 26 27 28 29 30 26 C 0.000000 27 C 2.418973 0.000000 28 C 1.387620 2.794175 0.000000 29 C 2.794157 1.388671 2.430957 0.000000 30 C 2.418803 2.418700 1.406518 1.405269 0.000000 31 C 3.727581 3.728595 2.459464 2.459784 1.431805 32 H 6.831208 6.159108 8.101266 7.541249 8.419543 33 H 5.749827 4.961592 6.847474 6.198159 7.047991 34 H 7.108225 6.523124 8.323374 7.828230 8.649246 35 H 6.276353 4.732694 7.221685 5.922983 7.077026 36 H 7.725195 6.404245 8.789851 7.649549 8.764055 37 H 6.546885 5.587345 7.651609 6.845028 7.788815 38 H 6.977089 5.289383 7.826947 6.361515 7.565316 39 H 8.874034 7.085097 9.762226 8.162324 9.452091 40 H 11.186144 10.277472 12.425220 11.610764 12.627719 41 H 11.282082 9.555766 12.219995 10.639319 11.934226 42 H 9.201094 8.524651 10.307734 9.706849 10.545309 43 H 2.926148 4.330499 4.265346 5.333110 5.313330 44 H 9.626778 8.143088 10.322455 8.948540 10.016692 45 H 1.084487 3.408625 2.132191 3.878543 3.394304 46 H 3.397586 1.083205 3.877329 2.148166 3.403039 47 H 2.148639 3.878578 1.084409 3.413453 2.161632 48 H 3.878682 2.149892 3.413597 1.084531 2.160339 31 32 33 34 35 31 C 0.000000 32 H 9.822725 0.000000 33 H 8.365006 3.260033 0.000000 34 H 10.009527 2.627412 1.778507 0.000000 35 H 8.322329 3.063812 4.282681 4.771178 0.000000 36 H 10.047805 2.501547 4.734894 4.552898 1.775545 37 H 9.103337 2.479564 4.867842 4.902638 1.773849 38 H 8.730546 4.050865 2.616132 3.474938 3.507015 39 H 10.602422 4.330205 4.555136 4.593599 3.572456 40 H 13.987681 4.506191 6.160505 4.657128 6.463646 41 H 13.082252 5.816838 6.625770 6.126837 5.584830 42 H 11.811303 4.952703 3.590045 2.557022 6.883552 43 H 6.650966 5.161218 4.727685 5.458376 5.940941 44 H 10.984214 7.016958 4.779900 5.204904 7.179285 45 H 4.589704 6.865034 5.948723 7.127865 6.740774 46 H 4.605097 5.592455 4.482693 6.021772 3.874601 47 H 2.681219 8.978921 7.731305 9.159959 8.241132 48 H 2.681862 8.068048 6.689116 8.349579 6.136927 36 37 38 39 40 36 H 0.000000 37 H 1.771617 0.000000 38 H 4.012501 4.838546 0.000000 39 H 3.191740 4.734101 2.439385 0.000000 40 H 4.962512 6.160126 6.086314 4.956915 0.000000 41 H 4.547557 6.313654 4.800186 2.500460 4.304042 42 H 6.468503 7.229157 4.533147 5.382463 4.734197 43 H 6.825637 5.583909 6.725016 8.405713 9.386819 44 H 7.340893 8.396234 3.700765 4.737872 7.227923 45 H 8.034612 6.759068 7.502911 9.377239 11.222895 46 H 5.574866 4.973798 4.384893 6.071132 9.526166 47 H 9.775175 8.565987 8.854724 10.818091 13.325633 48 H 7.895012 7.256772 6.444919 8.135683 11.952562 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536492 7.683741 0.000000 44 H 5.906402 4.172843 9.360756 0.000000 45 H 11.717971 9.245143 2.262567 10.102901 0.000000 46 H 8.540724 7.981720 4.803133 7.406679 4.302078 47 H 13.269376 11.115222 4.713001 11.243360 2.454188 48 H 10.583866 10.109633 6.354577 8.913392 4.963046 46 47 48 46 H 0.000000 47 H 4.961737 0.000000 48 H 2.479750 4.309447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691688 0.0621910 0.0589812 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0465933066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= -0.000021 0.000021 0.000029 Rot= 1.000000 0.000009 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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1641 1000. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1350 327. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 5 cycles NFock= 5 Conv=0.88D-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 0.000002457 -0.000006711 -0.000002552 2 9 0.000001412 -0.000002151 -0.000002056 3 9 0.000002756 0.000000772 0.000000892 4 8 0.000003641 0.000002346 0.000001456 5 7 0.000005628 -0.000002139 -0.000002022 6 7 0.000003996 0.000003235 -0.000007120 7 7 -0.000001541 -0.000003025 0.000004240 8 7 0.000000016 0.000003499 0.000008401 9 7 0.000004514 0.000004285 -0.000002034 10 6 -0.000000421 0.000003982 -0.000004118 11 6 -0.000000024 -0.000001424 0.000000174 12 6 -0.000000402 0.000000214 0.000005587 13 6 -0.000000567 -0.000000749 0.000004845 14 6 0.000000538 0.000001756 -0.000001727 15 6 -0.000003172 -0.000001309 0.000003669 16 6 -0.000002958 -0.000001370 -0.000001988 17 6 -0.000000702 0.000000336 -0.000000426 18 6 -0.000001686 -0.000006835 -0.000004113 19 6 0.000006106 -0.000000801 0.000003780 20 6 0.000001231 0.000001794 0.000000067 21 6 -0.000006202 -0.000002604 0.000002054 22 6 0.000000071 0.000003793 0.000000065 23 6 -0.000006156 0.000000028 -0.000003904 24 6 -0.000000156 0.000000094 -0.000000766 25 6 -0.000001495 -0.000000922 0.000003460 26 6 -0.000000634 -0.000002000 0.000002101 27 6 0.000000355 0.000001534 -0.000000466 28 6 0.000005177 0.000000763 0.000000400 29 6 -0.000001277 0.000003130 -0.000003634 30 6 0.000000338 0.000001344 -0.000000543 31 6 -0.000007564 -0.000000322 0.000002997 32 1 -0.000001082 0.000000073 -0.000003172 33 1 -0.000000030 -0.000002569 0.000001246 34 1 0.000001817 -0.000001980 0.000000369 35 1 0.000000221 0.000001301 -0.000002689 36 1 0.000000397 0.000001656 -0.000001453 37 1 0.000000177 0.000001205 -0.000002631 38 1 -0.000001316 -0.000000675 0.000001780 39 1 -0.000001753 0.000001671 0.000000276 40 1 -0.000000859 -0.000001662 -0.000001281 41 1 -0.000000462 0.000002427 0.000000145 42 1 0.000000945 -0.000003340 0.000001669 43 1 -0.000001156 -0.000002298 -0.000001167 44 1 -0.000000083 0.000000269 0.000004934 45 1 0.000000881 -0.000000632 -0.000003701 46 1 0.000000043 0.000001651 -0.000000257 47 1 -0.000000544 -0.000000380 -0.000001577 48 1 -0.000000475 0.000002741 0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008401 RMS 0.000002694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005487 RMS 0.000001248 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.36D-09 DEPred=-5.96D-09 R= 7.32D-01 Trust test= 7.32D-01 RLast= 8.90D-04 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00066 0.00240 0.00323 0.00425 0.00597 Eigenvalues --- 0.00723 0.00961 0.01234 0.01342 0.01461 Eigenvalues --- 0.01739 0.01767 0.01854 0.01998 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02116 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02189 Eigenvalues --- 0.02197 0.02227 0.02234 0.02240 0.02322 Eigenvalues --- 0.02403 0.02442 0.02538 0.02899 0.03764 Eigenvalues --- 0.04800 0.04988 0.05174 0.05388 0.05518 Eigenvalues --- 0.05623 0.05819 0.05868 0.06363 0.06946 Eigenvalues --- 0.07612 0.08219 0.08267 0.09402 0.12812 Eigenvalues --- 0.14494 0.15126 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16030 0.16113 0.16156 0.16312 0.17246 Eigenvalues --- 0.17894 0.18918 0.19149 0.20428 0.21970 Eigenvalues --- 0.22396 0.22738 0.23398 0.23780 0.23885 Eigenvalues --- 0.24271 0.24465 0.24932 0.24999 0.25041 Eigenvalues --- 0.25178 0.25447 0.25671 0.25773 0.26241 Eigenvalues --- 0.26625 0.27407 0.28312 0.28735 0.30188 Eigenvalues --- 0.31120 0.31766 0.33218 0.34110 0.34426 Eigenvalues --- 0.34528 0.34644 0.34670 0.34802 0.35056 Eigenvalues --- 0.35264 0.35436 0.35448 0.35532 0.35627 Eigenvalues --- 0.35648 0.35658 0.35690 0.35924 0.36129 Eigenvalues --- 0.36441 0.40879 0.41154 0.41210 0.41473 Eigenvalues --- 0.42023 0.42517 0.43761 0.44367 0.45118 Eigenvalues --- 0.45671 0.46144 0.46510 0.46963 0.47111 Eigenvalues --- 0.47407 0.47840 0.48130 0.49379 0.51196 Eigenvalues --- 0.51310 0.52942 0.54201 0.54729 0.60113 Eigenvalues --- 0.62289 0.65134 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.61072894D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04949 -0.17374 0.12426 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33968 -0.00000 0.00001 -0.00002 -0.00001 3.33966 R2 3.25889 -0.00000 -0.00000 0.00000 -0.00000 3.25889 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54846 -0.00000 -0.00000 -0.00000 -0.00000 2.54846 R5 2.67404 0.00000 -0.00000 0.00001 0.00000 2.67405 R6 1.84873 -0.00000 -0.00000 -0.00000 -0.00000 1.84873 R7 2.57499 -0.00000 -0.00000 -0.00000 -0.00000 2.57499 R8 2.75548 -0.00000 0.00000 -0.00000 -0.00000 2.75548 R9 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R10 2.45547 0.00001 -0.00000 0.00001 0.00001 2.45548 R11 2.61701 -0.00000 0.00000 -0.00001 -0.00001 2.61701 R12 2.50785 0.00000 -0.00000 0.00000 0.00000 2.50786 R13 2.50840 0.00000 0.00000 -0.00000 0.00000 2.50840 R14 2.56792 0.00000 0.00000 -0.00000 0.00000 2.56792 R15 2.20020 0.00001 0.00000 0.00000 0.00000 2.20021 R16 2.97133 -0.00000 -0.00000 -0.00000 -0.00000 2.97132 R17 2.93940 0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 0.00000 0.00000 0.00001 0.00001 2.91498 R19 2.90992 -0.00000 -0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 -0.00000 -0.00000 0.00000 -0.00000 2.85807 R21 2.06589 -0.00000 -0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 0.00000 -0.00000 0.00000 2.06328 R23 2.05817 -0.00000 -0.00000 -0.00000 -0.00000 2.05817 R24 2.64252 -0.00000 -0.00000 0.00001 0.00000 2.64252 R25 2.64664 0.00000 0.00000 -0.00000 0.00000 2.64664 R26 2.06095 0.00000 0.00000 -0.00000 0.00000 2.06095 R27 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06482 R28 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62235 -0.00000 0.00000 -0.00001 -0.00001 2.62234 R30 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R31 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 0.00000 -0.00000 0.00000 0.00000 2.59809 R33 2.78612 0.00000 -0.00000 0.00001 0.00000 2.78613 R34 2.62611 0.00000 -0.00000 0.00001 0.00001 2.62612 R35 2.04655 0.00000 -0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 0.00000 0.00000 0.00000 0.00000 2.65892 R41 2.65792 0.00000 -0.00000 0.00000 0.00000 2.65792 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R43 2.62222 0.00000 0.00000 -0.00000 0.00000 2.62222 R44 2.04938 -0.00000 -0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 -0.00000 -0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 -0.00000 0.00000 0.00000 2.65794 R48 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R49 2.65557 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04947 -0.00000 -0.00000 0.00000 -0.00000 2.04947 R51 2.70572 -0.00000 -0.00000 -0.00000 -0.00001 2.70571 A1 1.55726 -0.00000 -0.00000 0.00000 -0.00000 1.55726 A2 1.87678 -0.00000 -0.00000 -0.00001 -0.00001 1.87677 A3 2.10081 0.00000 0.00000 0.00001 0.00001 2.10083 A4 1.90635 -0.00000 -0.00000 -0.00000 -0.00000 1.90634 A5 2.27584 -0.00000 0.00000 -0.00001 -0.00001 2.27583 A6 1.96333 -0.00000 -0.00000 -0.00001 -0.00001 1.96332 A7 1.79246 0.00000 0.00000 -0.00000 0.00000 1.79246 A8 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A9 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 -0.00000 0.00001 -0.00001 0.00000 1.90415 A11 1.93088 0.00000 0.00000 0.00002 0.00002 1.93091 A12 1.91943 -0.00000 -0.00001 -0.00001 -0.00002 1.91941 A13 1.90962 -0.00000 -0.00000 -0.00001 -0.00001 1.90961 A14 1.92844 0.00000 -0.00000 0.00000 0.00000 1.92844 A15 1.94471 0.00000 0.00000 0.00000 0.00001 1.94472 A16 1.97897 -0.00000 -0.00000 -0.00000 -0.00001 1.97896 A17 1.85204 -0.00000 -0.00000 -0.00001 -0.00001 1.85203 A18 1.91802 -0.00000 -0.00000 -0.00000 -0.00000 1.91802 A19 1.89630 -0.00000 0.00000 0.00000 0.00000 1.89630 A20 1.86945 0.00000 0.00001 0.00001 0.00001 1.86946 A21 1.95468 -0.00000 0.00000 -0.00001 -0.00001 1.95467 A22 1.88961 0.00000 0.00000 0.00001 0.00001 1.88962 A23 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A24 1.89598 -0.00000 -0.00000 -0.00000 -0.00000 1.89598 A25 1.94204 0.00000 -0.00000 0.00000 0.00000 1.94205 A26 1.90706 -0.00000 -0.00000 -0.00000 -0.00000 1.90706 A27 2.14622 -0.00000 0.00000 -0.00001 -0.00001 2.14621 A28 2.10939 0.00000 -0.00000 0.00001 0.00001 2.10940 A29 2.02757 -0.00000 -0.00000 0.00000 -0.00000 2.02757 A30 1.92709 0.00000 0.00000 0.00000 0.00001 1.92709 A31 1.93236 -0.00000 0.00000 -0.00001 -0.00001 1.93236 A32 1.91829 -0.00000 -0.00000 -0.00001 -0.00001 1.91828 A33 1.89944 0.00000 -0.00000 0.00000 0.00000 1.89944 A34 1.89597 0.00000 -0.00000 0.00001 0.00000 1.89598 A35 1.88987 0.00000 -0.00000 0.00000 0.00000 1.88987 A36 1.97861 0.00000 0.00000 0.00001 0.00001 1.97861 A37 2.10669 0.00000 -0.00000 0.00001 0.00001 2.10670 A38 2.19730 -0.00000 0.00000 -0.00002 -0.00002 2.19728 A39 2.08118 -0.00000 -0.00000 -0.00000 -0.00001 2.08118 A40 2.04045 0.00000 -0.00000 0.00001 0.00001 2.04045 A41 2.16155 0.00000 0.00000 -0.00000 0.00000 2.16156 A42 2.13327 0.00000 0.00000 0.00000 0.00000 2.13328 A43 2.05838 0.00000 0.00000 0.00000 0.00000 2.05838 A44 2.09151 -0.00000 -0.00000 -0.00000 -0.00001 2.09150 A45 1.99834 0.00000 0.00000 0.00001 0.00001 1.99834 A46 2.07642 0.00000 -0.00000 0.00000 0.00000 2.07642 A47 2.20843 -0.00000 0.00000 -0.00001 -0.00001 2.20842 A48 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 A49 2.11182 0.00000 -0.00000 0.00001 0.00001 2.11183 A50 2.12481 -0.00000 0.00000 -0.00001 -0.00001 2.12480 A51 2.06774 -0.00000 0.00000 -0.00000 -0.00000 2.06774 A52 2.12103 0.00000 -0.00000 0.00000 -0.00000 2.12103 A53 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A54 1.92965 0.00000 0.00000 0.00000 0.00000 1.92966 A55 2.14373 -0.00000 -0.00000 -0.00000 -0.00001 2.14372 A56 2.20978 0.00000 0.00000 0.00000 0.00000 2.20979 A57 1.92721 0.00000 0.00000 -0.00001 -0.00000 1.92721 A58 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A59 2.25147 0.00000 0.00000 0.00001 0.00001 2.25148 A60 2.06887 0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.08465 0.00000 -0.00000 0.00000 0.00000 2.08465 A62 2.12967 -0.00000 -0.00000 -0.00000 -0.00000 2.12967 A63 2.12530 0.00000 0.00000 -0.00000 0.00000 2.12530 A64 2.08829 -0.00000 -0.00000 -0.00000 -0.00000 2.08829 A65 2.06959 0.00000 -0.00000 0.00000 0.00000 2.06960 A66 2.00357 0.00000 -0.00000 0.00000 -0.00000 2.00357 A67 2.12307 -0.00000 0.00000 -0.00001 -0.00001 2.12306 A68 2.15654 -0.00000 0.00000 0.00000 0.00001 2.15655 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A71 2.07144 -0.00000 -0.00000 0.00000 -0.00000 2.07144 A72 2.11100 0.00000 0.00000 -0.00000 -0.00000 2.11100 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07446 A74 2.09772 -0.00000 -0.00000 0.00000 0.00000 2.09772 A75 2.09295 -0.00000 -0.00000 -0.00000 -0.00001 2.09295 A76 2.09842 0.00000 -0.00000 0.00000 0.00000 2.09842 A77 2.09181 0.00000 0.00000 0.00000 0.00000 2.09182 A78 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A79 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A80 2.09137 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.08855 0.00000 0.00000 0.00001 0.00001 2.08855 A82 2.09633 -0.00000 -0.00000 -0.00000 -0.00001 2.09633 A83 2.09831 -0.00000 -0.00000 -0.00000 -0.00000 2.09831 A84 3.14104 -0.00000 0.00000 -0.00001 -0.00001 3.14103 A85 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D1 0.00645 0.00000 -0.00003 0.00009 0.00007 0.00652 D2 3.11333 0.00000 -0.00001 0.00009 0.00009 3.11341 D3 -0.00346 -0.00000 0.00002 -0.00012 -0.00009 -0.00356 D4 3.13526 -0.00000 0.00000 -0.00005 -0.00005 3.13521 D5 -2.79430 -0.00000 -0.00001 -0.00007 -0.00008 -2.79439 D6 -0.71672 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-3.14031 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D117 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D119 3.13876 0.00000 -0.00000 -0.00000 -0.00000 3.13876 D120 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D121 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 -0.00000 0.00000 -3.14156 D124 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000645 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-1.628956D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760195 -1.787120 2.573142 2 9 0 -3.575277 -1.121629 1.750325 3 9 0 -7.052075 -1.123805 -1.407866 4 8 0 -0.882093 0.263999 -1.287134 5 7 0 -2.113329 2.063865 0.703569 6 7 0 1.549341 -1.024334 0.243212 7 7 0 -1.792659 2.767578 -0.418351 8 7 0 -3.440285 3.816846 0.723906 9 7 0 8.659349 1.015647 -1.650413 10 6 0 -1.571354 -0.221147 -0.150513 11 6 0 -0.894234 -1.580198 0.257889 12 6 0 -1.434134 0.809590 1.006300 13 6 0 -3.057858 -0.467779 -0.480515 14 6 0 -0.816770 -2.550825 -0.935034 15 6 0 0.477701 -1.407109 0.870483 16 6 0 -3.986643 -0.901704 0.470528 17 6 0 -3.548527 -0.268641 -1.777088 18 6 0 2.663041 -0.995961 1.065835 19 6 0 -5.327249 -1.129487 0.193840 20 6 0 -4.886589 -0.483579 -2.107228 21 6 0 -3.096406 2.706235 1.364420 22 6 0 2.422502 -1.378282 2.364366 23 6 0 -5.754100 -0.910575 -1.110418 24 6 0 3.957308 -0.572018 0.501154 25 6 0 -2.619492 3.803928 -0.359006 26 6 0 5.141338 -0.598458 1.260848 27 6 0 4.022630 -0.126455 -0.831318 28 6 0 6.349887 -0.191608 0.713698 29 6 0 5.226686 0.282320 -1.389490 30 6 0 6.401905 0.253409 -0.619549 31 6 0 7.646799 0.673684 -1.188466 32 1 0 -1.536121 -2.020340 1.025609 33 1 0 -0.374341 1.022650 1.159781 34 1 0 -1.860910 0.424451 1.931365 35 1 0 -0.164962 -2.148297 -1.711271 36 1 0 -1.808828 -2.720316 -1.360467 37 1 0 -0.415518 -3.513269 -0.606454 38 1 0 -1.064877 1.222631 -1.355670 39 1 0 -2.851037 0.056614 -2.539198 40 1 0 -6.007429 -1.463908 0.967392 41 1 0 -5.254120 -0.326015 -3.114578 42 1 0 -3.517248 2.339229 2.289738 43 1 0 3.111564 -1.439358 3.193533 44 1 0 -2.622530 4.571417 -1.120459 45 1 0 5.125287 -0.943803 2.288751 46 1 0 3.113870 -0.104546 -1.420390 47 1 0 7.255399 -0.217662 1.309778 48 1 0 5.263790 0.624950 -2.417806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462760 0.000000 3 F 8.793178 4.697052 0.000000 4 O 4.669681 4.289447 6.325287 0.000000 5 N 5.155825 3.657918 6.245848 2.952686 0.000000 6 N 2.575493 5.342524 8.759013 3.148592 4.812904 7 N 6.017589 4.796542 6.616907 2.802111 1.362624 8 N 7.243489 5.045819 6.480703 4.817816 2.198674 9 N 9.385657 12.877075 15.858276 9.577894 11.076578 10 C 3.912376 2.905127 5.695088 1.415045 2.498895 11 C 2.853129 3.102522 6.395471 2.405889 3.868335 12 C 3.743391 2.977864 6.413071 2.421209 1.458135 13 C 5.063893 2.381572 4.152603 2.433123 2.950155 14 C 3.921397 4.106472 6.413968 2.837512 5.065713 15 C 1.767274 4.157193 7.872018 3.049090 4.334623 16 C 5.266632 1.362156 3.602023 3.753194 3.515425 17 C 6.308357 3.629179 3.625256 2.762902 3.695137 18 C 2.553180 6.277016 10.025917 4.437559 5.683967 19 C 6.568906 2.343525 2.353831 4.888200 4.559233 20 C 7.449245 4.123998 2.363964 4.155408 4.699045 21 C 6.043561 3.876956 6.164583 4.230655 1.347518 22 C 1.724529 6.034590 10.201083 5.191424 5.931305 23 C 7.534785 3.602174 1.348585 5.014708 5.039152 24 C 3.998892 7.655217 11.187285 5.226538 6.621290 25 C 7.160977 5.442785 6.710473 4.051058 2.100734 26 C 4.725404 8.746009 12.493092 6.596799 7.747820 27 C 4.999164 8.086003 11.134460 4.941308 6.693532 28 C 6.103101 10.022396 13.600831 7.517475 8.758612 29 C 6.319381 9.450083 12.359025 6.109664 7.837769 30 C 6.796023 10.346555 13.547242 7.314534 8.805544 31 C 8.223780 11.738596 14.809997 8.539296 10.038550 32 H 2.778906 2.343300 6.095189 3.315831 4.137344 33 H 3.343586 3.897778 7.469419 2.611657 2.077580 34 H 3.489000 2.315641 6.363627 3.367872 2.063705 35 H 4.398018 4.966582 6.969502 2.552125 5.231625 36 H 4.789990 3.918311 5.481125 3.125756 5.219325 37 H 3.804171 4.610686 7.098992 3.866363 5.975211 38 H 5.274946 4.630860 6.430787 0.978306 2.459144 39 H 6.525057 4.506970 4.507995 2.342523 3.884431 40 H 6.963019 2.577887 2.617022 5.859831 5.261065 41 H 8.405770 5.207571 2.604223 4.775174 5.491297 42 H 5.950093 3.503124 6.177368 4.903533 2.136059 43 H 2.456574 6.848185 11.161183 6.239158 6.765500 44 H 8.094228 6.446698 7.220736 4.648737 3.142321 45 H 4.454895 8.719022 12.727353 7.094671 7.997277 46 H 4.931443 7.472120 10.216921 4.015134 6.044569 47 H 6.800512 10.877260 14.591453 8.555391 9.661569 48 H 7.142129 9.927385 12.480331 6.259440 8.138510 6 7 8 9 10 6 N 0.000000 7 N 5.097570 0.000000 8 N 6.968820 2.262827 0.000000 9 N 7.635415 10.669194 12.644574 0.000000 10 C 3.246361 3.008852 4.534633 10.413772 0.000000 11 C 2.506043 4.490838 5.985618 10.082210 1.572356 12 C 3.584229 2.447833 3.626014 10.439300 1.555463 13 C 4.696788 3.474497 4.467090 11.868537 1.542538 14 C 3.052362 5.431826 7.083935 10.150287 2.571433 15 C 1.299383 4.923783 6.531600 8.897417 2.578287 16 C 5.542005 4.366612 4.756829 12.965174 2.585047 17 C 5.535426 3.761365 4.791439 12.275898 2.560706 18 C 1.384861 6.018330 7.780141 6.883334 4.473246 19 C 6.877570 5.296718 5.320508 14.269821 3.879485 20 C 6.873003 4.795282 5.347968 13.636304 3.858547 21 C 6.062773 2.209478 1.327391 12.253371 3.631856 22 C 2.320987 6.534466 8.003295 7.794075 4.859471 23 C 7.428694 5.449842 5.573777 14.551612 4.346503 24 C 2.463621 6.712713 8.604425 5.409169 5.577982 25 C 6.407335 1.327100 1.358884 11.689931 4.164527 26 C 3.757578 7.888613 9.665788 4.843261 6.869828 27 C 2.842176 6.508729 8.582741 4.845047 5.636055 28 C 4.894899 8.737240 10.579001 3.518537 7.968299 29 C 4.230359 7.509382 9.595608 3.519804 6.928340 30 C 5.091598 8.573938 10.553277 2.596101 8.001129 31 C 6.489373 9.699528 11.681612 1.164299 9.319464 32 H 3.335303 5.007494 6.147325 10.969317 2.149790 33 H 2.954791 2.747162 4.171035 9.460697 2.167197 34 H 4.071689 3.319046 3.932012 11.128994 2.198831 35 H 2.832337 5.337309 7.227777 9.374578 2.850931 36 H 4.089674 5.568197 7.052712 11.118643 2.786795 37 H 3.282895 6.432802 8.040500 10.195791 3.518793 38 H 3.799923 1.948100 4.086214 9.730894 1.947670 39 H 5.317290 3.601039 5.013422 11.584415 2.724070 40 H 7.604106 6.131073 5.876723 15.103493 4.740563 41 H 7.619021 5.368582 5.931885 14.054481 4.728577 42 H 6.416553 3.239049 2.154322 12.866475 4.036937 43 H 3.364101 7.402393 8.755196 7.763298 5.881870 44 H 7.111719 2.106058 2.154016 11.840826 5.001444 45 H 4.120450 8.304260 9.923786 5.643231 7.163605 46 H 2.461978 5.772972 7.932985 5.662163 4.855667 47 H 5.860664 9.683256 11.446316 3.500694 8.946733 48 H 4.857808 7.640821 9.788742 3.503049 7.250910 11 12 13 14 15 11 C 0.000000 12 C 2.561776 0.000000 13 C 2.542437 2.545343 0.000000 14 C 1.539864 3.929669 3.093242 0.000000 15 C 1.512427 2.930411 3.899707 2.498726 0.000000 16 C 3.173100 3.119436 1.398361 3.839700 4.510628 17 C 3.592574 3.657935 1.400540 3.657857 4.951389 18 C 3.694362 4.477767 5.949694 4.304667 2.232244 19 C 4.456329 4.424529 2.458199 4.861993 5.850843 20 C 4.768150 4.825535 2.447591 4.712852 6.204457 21 C 4.944439 2.547286 3.671463 6.174213 5.471546 22 C 3.934304 4.637323 6.241531 4.770091 2.452502 23 C 5.093030 5.108969 2.804026 5.205613 6.557885 24 C 4.961155 5.588529 7.084286 5.363779 3.597422 25 C 5.687344 3.497884 4.295860 6.630573 6.185398 26 C 6.196601 6.729355 8.383092 6.643243 4.749295 27 C 5.241687 5.833463 7.097386 5.413697 4.135544 28 C 7.390076 7.853597 9.487259 7.723030 5.998715 29 C 6.606700 7.098193 8.367949 6.690038 5.523994 30 C 7.574012 8.022234 9.488234 7.750647 6.330380 31 C 8.951042 9.343383 10.788597 9.060556 7.743703 32 H 1.093224 2.831833 2.644719 2.154762 2.110828 33 H 2.803304 1.091839 3.480405 4.165779 2.591022 34 H 2.784529 1.089135 2.836534 4.261307 3.154233 35 H 2.175354 4.212491 3.564793 1.090608 2.761853 36 H 2.180694 4.266405 2.721822 1.092657 3.453963 37 H 2.170949 4.725003 4.033959 1.093282 2.723067 38 H 3.238602 2.426078 2.755968 3.804926 3.775028 39 H 3.785753 3.891676 2.134464 3.675639 4.984868 40 H 5.163496 5.107381 3.433464 5.634142 6.486103 41 H 5.652886 5.732672 3.432484 5.421279 7.064223 42 H 5.135224 2.885546 3.970471 6.450145 5.657646 43 H 4.968325 5.523144 7.245990 5.806223 3.512098 44 H 6.536759 4.481823 5.098288 7.349931 7.022682 45 H 6.384671 6.909781 8.652127 6.948622 4.881208 46 H 4.589015 5.235341 6.253442 4.655081 3.727486 47 H 8.329435 8.755303 10.470482 8.697283 6.895285 48 H 7.067056 7.524678 8.613768 7.018359 6.152134 16 17 18 19 20 16 C 0.000000 17 C 2.375814 0.000000 18 C 6.676943 6.869845 0.000000 19 C 1.387684 2.790961 8.038839 0.000000 20 C 2.762166 1.394848 8.205350 2.430287 0.000000 21 C 3.822145 4.350100 6.853221 4.589082 5.043016 22 C 6.700066 7.350927 1.374850 8.051814 8.615013 23 C 2.371365 2.391878 8.694344 1.389682 1.388715 24 C 7.950848 7.849839 1.474354 9.306353 9.220954 25 C 4.969929 4.411335 7.278341 5.654747 5.155455 26 C 9.167147 9.211492 2.517538 10.536214 10.579057 27 C 8.151335 7.631324 2.490725 9.459242 9.007201 28 C 10.363745 10.207279 3.789963 11.726268 11.588842 29 C 9.473490 8.801032 3.772917 10.765021 10.167600 30 C 10.509257 10.031128 4.287255 11.838372 11.409927 31 C 11.856267 11.250323 5.719041 13.171488 12.620190 32 H 2.750367 3.869540 4.322491 3.982224 4.837555 33 H 4.150534 4.513102 3.648191 5.485985 5.770828 34 H 2.900254 4.132922 4.820046 4.177226 5.127327 35 H 4.573782 3.871169 4.127687 5.596126 5.022134 36 H 3.376798 3.034936 5.371959 4.162438 3.877275 37 H 4.553360 4.659800 4.314037 5.517969 5.605517 38 H 4.047779 2.927456 4.968220 5.108938 4.252231 39 H 3.356549 1.083095 6.671523 3.874010 2.149855 40 H 2.155580 3.873892 8.683646 1.082990 3.416229 41 H 3.845894 2.168230 8.978090 3.405370 1.083817 42 H 3.746132 4.831256 7.128633 4.438567 5.401541 43 H 7.621572 8.392524 2.219206 8.961458 9.642719 44 H 5.860640 4.971398 7.982033 6.445401 5.626070 45 H 9.291661 9.603225 2.749710 10.662018 10.944136 46 H 7.391096 6.673956 2.679399 8.654982 8.038828 47 H 11.294059 11.236376 4.664227 12.664903 12.616438 48 H 9.810385 8.880651 4.639720 11.048477 10.215454 21 22 23 24 25 21 C 0.000000 22 C 6.938409 0.000000 23 C 5.125375 8.896611 0.000000 24 C 7.826050 2.545044 9.850037 0.000000 25 C 2.098231 7.726173 5.711122 7.946262 0.000000 26 C 8.876494 3.036107 11.154859 1.407040 9.068373 27 C 7.970325 3.786803 9.812094 1.406512 7.732320 28 C 9.902191 4.422358 12.261762 2.431937 9.877487 29 C 9.095782 4.971165 11.048916 2.432231 8.661762 30 C 10.008517 5.234675 12.221468 2.813070 9.698437 31 C 11.227865 6.642775 13.494445 4.244871 10.764904 32 H 4.988968 4.227907 4.856494 5.705300 6.083827 33 H 3.207176 3.877864 6.150851 4.662610 3.883674 34 H 2.656015 4.667436 5.117779 6.073724 4.152361 35 H 6.451335 4.888631 5.755991 4.936861 6.578930 36 H 6.207280 5.794789 4.347741 6.428774 6.650252 37 H 7.053633 4.630151 5.960574 5.385105 7.645920 38 H 3.705008 5.724092 5.157472 5.647204 3.173839 39 H 4.724292 7.342620 3.377075 7.482812 4.341568 40 H 5.101155 8.545327 2.165099 10.015430 6.402152 41 H 5.823375 9.489816 2.146706 9.898709 5.620575 42 H 1.080747 7.007574 5.208243 8.218479 3.157079 43 H 7.685733 1.079840 9.869326 2.952367 8.541521 44 H 3.142943 8.543728 6.313404 8.507575 1.081139 45 H 9.042865 2.738528 11.398092 2.167465 9.462197 46 H 7.363639 4.052748 8.909918 2.149941 7.019554 47 H 10.756953 5.080954 13.250832 3.414212 10.792196 48 H 9.409031 5.912277 11.200937 3.414668 8.745896 26 27 28 29 30 26 C 0.000000 27 C 2.418977 0.000000 28 C 1.387620 2.794181 0.000000 29 C 2.794162 1.388670 2.430964 0.000000 30 C 2.418802 2.418697 1.406519 1.405270 0.000000 31 C 3.727575 3.728589 2.459459 2.459781 1.431802 32 H 6.831218 6.159114 8.101275 7.541254 8.419545 33 H 5.749862 4.961680 6.847528 6.198255 7.048068 34 H 7.108264 6.523187 8.323426 7.828301 8.649309 35 H 6.276330 4.732662 7.221660 5.922949 7.076991 36 H 7.725178 6.404218 8.789832 7.649518 8.764025 37 H 6.546876 5.587327 7.651597 6.845006 7.788793 38 H 6.977079 5.289396 7.826946 6.361533 7.565323 39 H 8.873980 7.085031 9.762169 8.162254 9.452022 40 H 11.186158 10.277462 12.425231 11.610752 12.627714 41 H 11.282026 9.555689 12.219932 10.639234 11.934145 42 H 9.201072 8.524691 10.307735 9.706904 10.545341 43 H 2.926153 4.330495 4.265348 5.333106 5.313324 44 H 9.626831 8.143204 10.322539 8.948684 10.016814 45 H 1.084484 3.408628 2.132190 3.878546 3.394302 46 H 3.397589 1.083204 3.877334 2.148165 3.403036 47 H 2.148640 3.878583 1.084409 3.413459 2.161634 48 H 3.878687 2.149891 3.413604 1.084530 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822724 0.000000 33 H 8.365089 3.259988 0.000000 34 H 10.009595 2.627335 1.778503 0.000000 35 H 8.322291 3.063815 4.282719 4.771171 0.000000 36 H 10.047771 2.501538 4.734891 4.552848 1.775546 37 H 9.103311 2.479559 4.867837 4.902583 1.773851 38 H 8.730556 4.050854 2.616166 3.474962 3.507058 39 H 10.602350 4.330195 4.555183 4.593646 3.572407 40 H 13.987672 4.506174 6.160493 4.657120 6.463594 41 H 13.082164 5.816820 6.625804 6.126876 5.584756 42 H 11.811346 4.952649 3.589994 2.557003 6.883588 43 H 6.650956 5.161241 4.727490 5.458237 5.940987 44 H 10.984356 7.016920 4.779917 5.204904 7.179364 45 H 4.589697 6.865043 5.948732 7.127889 6.740751 46 H 4.605093 5.592458 4.482796 6.021838 3.874567 47 H 2.681214 8.978932 7.731352 9.160010 8.241108 48 H 2.681862 8.068051 6.689231 8.349661 6.136892 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012520 4.838568 0.000000 39 H 3.191699 4.734059 2.439406 0.000000 40 H 4.962433 6.160060 6.086291 4.956912 0.000000 41 H 4.547485 6.313583 4.800189 2.500455 4.304040 42 H 6.468515 7.229135 4.533201 5.382638 4.734285 43 H 6.825688 5.584023 6.724886 8.405638 9.386817 44 H 7.340919 8.396264 3.700808 4.737983 7.227850 45 H 8.034596 6.759060 7.502891 9.377189 11.222917 46 H 5.574836 4.973777 4.384919 6.071064 9.526146 47 H 9.775157 8.565976 8.854719 10.818036 13.325651 48 H 7.894979 7.256748 6.444951 8.135611 11.952543 41 42 43 44 45 41 H 0.000000 42 H 6.271115 0.000000 43 H 10.536435 7.683470 0.000000 44 H 5.906490 4.172844 9.360544 0.000000 45 H 11.717923 9.245092 2.262584 10.102923 0.000000 46 H 8.540642 7.981780 4.803126 7.406813 4.302078 47 H 13.269315 11.115213 4.713009 11.243435 2.454190 48 H 10.583773 10.109716 6.354571 8.913572 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479750 4.309453 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691673 0.0621907 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0487981422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= 0.000002 0.000005 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.00D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3493 3330. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 4.01D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 5 cycles NFock= 5 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 0.000001277 -0.000000572 -0.000000327 2 9 0.000000157 -0.000002394 -0.000000186 3 9 0.000001433 0.000000816 0.000000342 4 8 -0.000001742 0.000001425 0.000001950 5 7 0.000002355 0.000000368 -0.000000082 6 7 0.000000892 -0.000000432 -0.000003475 7 7 -0.000001088 -0.000002614 0.000002961 8 7 -0.000002998 -0.000000505 0.000005657 9 7 0.000001568 0.000003281 -0.000001074 10 6 0.000000618 0.000001975 -0.000002175 11 6 0.000001402 -0.000003269 -0.000001446 12 6 -0.000000866 0.000000317 0.000002294 13 6 0.000000932 -0.000000517 0.000003072 14 6 -0.000000143 0.000001769 -0.000001114 15 6 -0.000001872 -0.000001588 -0.000001684 16 6 -0.000000254 -0.000000827 -0.000002920 17 6 -0.000000035 0.000001066 0.000000223 18 6 0.000000220 0.000001835 -0.000000251 19 6 0.000001729 -0.000000773 0.000000610 20 6 0.000001232 0.000001770 -0.000000239 21 6 -0.000002232 -0.000000349 0.000003276 22 6 0.000001213 -0.000003840 -0.000002745 23 6 -0.000003358 -0.000000493 -0.000000388 24 6 -0.000000457 0.000000087 -0.000000835 25 6 0.000002066 -0.000000785 0.000005335 26 6 -0.000001212 -0.000001378 -0.000000273 27 6 0.000000170 0.000000721 0.000000950 28 6 0.000002851 0.000000844 -0.000001487 29 6 -0.000000459 0.000002567 -0.000002103 30 6 -0.000000177 0.000001142 0.000000023 31 6 -0.000002389 0.000001462 0.000001257 32 1 -0.000000186 -0.000000967 -0.000002479 33 1 -0.000000088 -0.000001521 0.000000884 34 1 0.000001312 -0.000001485 0.000000580 35 1 0.000000157 0.000001368 -0.000002402 36 1 0.000000101 0.000001122 -0.000002306 37 1 0.000000568 0.000000535 -0.000003237 38 1 -0.000000994 -0.000000084 0.000001711 39 1 -0.000000740 0.000002381 0.000000026 40 1 -0.000000055 -0.000001607 -0.000000896 41 1 -0.000000239 0.000002383 0.000000443 42 1 0.000000414 -0.000003091 0.000002554 43 1 -0.000000051 -0.000003466 -0.000001565 44 1 -0.000000641 0.000000396 0.000005045 45 1 0.000000506 -0.000001372 -0.000002248 46 1 -0.000000405 0.000001783 -0.000000405 47 1 -0.000000268 -0.000000352 -0.000001497 48 1 -0.000000219 0.000002868 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005657 RMS 0.000001764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003202 RMS 0.000000690 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.49D-09 DEPred=-1.63D-09 R= 9.12D-01 Trust test= 9.12D-01 RLast= 4.73D-04 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00241 0.00326 0.00434 0.00592 Eigenvalues --- 0.00697 0.00960 0.01235 0.01353 0.01467 Eigenvalues --- 0.01740 0.01770 0.01863 0.01998 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02116 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02234 0.02246 0.02386 Eigenvalues --- 0.02401 0.02444 0.02877 0.03093 0.03765 Eigenvalues --- 0.04789 0.04913 0.05162 0.05457 0.05516 Eigenvalues --- 0.05624 0.05848 0.05891 0.06389 0.07057 Eigenvalues --- 0.07884 0.08250 0.08357 0.09412 0.12707 Eigenvalues --- 0.14566 0.15101 0.15953 0.15979 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16015 0.16090 0.16120 0.16228 0.17259 Eigenvalues --- 0.17996 0.19035 0.19756 0.20326 0.21965 Eigenvalues --- 0.22400 0.22731 0.23231 0.23822 0.23958 Eigenvalues --- 0.24126 0.24429 0.24862 0.24984 0.25003 Eigenvalues --- 0.25132 0.25470 0.25749 0.25851 0.26207 Eigenvalues --- 0.26674 0.27611 0.28413 0.29011 0.30627 Eigenvalues --- 0.31107 0.31811 0.32994 0.34162 0.34435 Eigenvalues --- 0.34536 0.34649 0.34678 0.34803 0.35116 Eigenvalues --- 0.35209 0.35435 0.35451 0.35532 0.35545 Eigenvalues --- 0.35630 0.35673 0.35739 0.35913 0.36130 Eigenvalues --- 0.36234 0.40745 0.41124 0.41237 0.41860 Eigenvalues --- 0.41993 0.42556 0.43955 0.44340 0.45038 Eigenvalues --- 0.45722 0.46126 0.46497 0.46843 0.47116 Eigenvalues --- 0.47289 0.47836 0.48473 0.49424 0.50879 Eigenvalues --- 0.51362 0.53112 0.54074 0.54829 0.59540 Eigenvalues --- 0.62323 0.63614 1.25772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.95795122D-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= 7.49507483D-04 Quartic linear search produced a step of -0.11806. Iteration 1 RMS(Cart)= 0.00011092 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 3.33966 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25889 -0.00000 0.00000 -0.00000 -0.00000 3.25889 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54846 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67405 -0.00000 -0.00000 -0.00001 -0.00001 2.67404 R6 1.84873 -0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57499 -0.00000 0.00000 -0.00001 -0.00001 2.57498 R8 2.75548 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54644 0.00000 -0.00000 0.00000 0.00000 2.54644 R10 2.45548 0.00000 -0.00000 0.00000 0.00000 2.45548 R11 2.61701 0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50786 -0.00000 -0.00000 -0.00000 -0.00000 2.50786 R13 2.50840 -0.00000 -0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 0.00000 -0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 -0.00000 0.00000 0.00000 2.20021 R16 2.97132 0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91498 -0.00000 -0.00000 0.00000 -0.00000 2.91498 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 -0.00000 0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 R24 2.64252 -0.00000 -0.00000 -0.00000 -0.00000 2.64252 R25 2.64664 0.00000 -0.00000 0.00000 0.00000 2.64664 R26 2.06095 0.00000 -0.00000 0.00000 0.00000 2.06095 R27 2.06482 0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 -0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 -0.00000 -0.00000 -0.00000 -0.00000 2.59809 R33 2.78613 -0.00000 -0.00000 0.00000 -0.00000 2.78613 R34 2.62612 0.00000 -0.00000 0.00000 0.00000 2.62612 R35 2.04655 -0.00000 -0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 0.00000 -0.00000 0.00000 0.00000 2.65892 R41 2.65792 -0.00000 -0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62222 0.00000 -0.00000 0.00000 0.00000 2.62223 R44 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 0.00000 0.00000 2.62421 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R47 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 0.00000 -0.00000 0.00000 0.00000 2.65558 R50 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 -0.00000 0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 0.00000 0.00000 0.00000 0.00000 1.55726 A2 1.87677 -0.00000 0.00000 -0.00001 -0.00001 1.87676 A3 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A4 1.90634 0.00000 0.00000 0.00000 0.00000 1.90635 A5 2.27583 0.00000 0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 -0.00000 0.00000 -0.00000 -0.00000 1.96332 A7 1.79246 -0.00000 -0.00000 -0.00000 -0.00000 1.79246 A8 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A9 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A10 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A11 1.93091 -0.00000 -0.00000 0.00000 -0.00000 1.93090 A12 1.91941 0.00000 0.00000 -0.00000 0.00000 1.91942 A13 1.90961 -0.00000 0.00000 -0.00001 -0.00000 1.90961 A14 1.92844 0.00000 -0.00000 0.00001 0.00001 1.92845 A15 1.94472 0.00000 -0.00000 0.00000 0.00000 1.94472 A16 1.97896 -0.00000 0.00000 -0.00000 -0.00000 1.97896 A17 1.85203 -0.00000 0.00000 -0.00001 -0.00001 1.85203 A18 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A19 1.89630 -0.00000 -0.00000 -0.00000 -0.00000 1.89630 A20 1.86946 0.00000 -0.00000 0.00001 0.00001 1.86947 A21 1.95467 -0.00000 0.00000 -0.00000 -0.00000 1.95467 A22 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88963 A23 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A24 1.89598 -0.00000 0.00000 -0.00001 -0.00001 1.89597 A25 1.94205 0.00000 -0.00000 0.00001 0.00001 1.94205 A26 1.90706 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14621 0.00000 0.00000 0.00001 0.00001 2.14622 A28 2.10940 -0.00000 -0.00000 -0.00000 -0.00001 2.10939 A29 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02756 A30 1.92709 0.00000 -0.00000 0.00000 0.00000 1.92710 A31 1.93236 -0.00000 0.00000 -0.00000 -0.00000 1.93236 A32 1.91828 -0.00000 0.00000 -0.00000 -0.00000 1.91828 A33 1.89944 -0.00000 -0.00000 0.00000 0.00000 1.89944 A34 1.89598 -0.00000 -0.00000 -0.00000 -0.00000 1.89597 A35 1.88987 0.00000 -0.00000 0.00000 0.00000 1.88987 A36 1.97861 -0.00000 -0.00000 0.00000 0.00000 1.97861 A37 2.10670 0.00000 -0.00000 0.00001 0.00000 2.10671 A38 2.19728 -0.00000 0.00000 -0.00001 -0.00000 2.19728 A39 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08117 A40 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 A41 2.16156 0.00000 -0.00000 0.00000 0.00000 2.16156 A42 2.13328 0.00000 -0.00000 0.00000 0.00000 2.13328 A43 2.05838 0.00000 -0.00000 0.00000 0.00000 2.05838 A44 2.09150 -0.00000 0.00000 -0.00001 -0.00001 2.09150 A45 1.99834 0.00000 -0.00000 0.00000 0.00000 1.99835 A46 2.07642 0.00000 -0.00000 0.00000 0.00000 2.07642 A47 2.20842 -0.00000 0.00000 -0.00000 -0.00000 2.20842 A48 2.04655 0.00000 -0.00000 0.00000 0.00000 2.04656 A49 2.11183 0.00000 -0.00000 0.00000 0.00000 2.11183 A50 2.12480 -0.00000 0.00000 -0.00001 -0.00001 2.12480 A51 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 A52 2.12103 -0.00000 0.00000 -0.00000 -0.00000 2.12103 A53 2.09441 0.00000 -0.00000 0.00000 0.00000 2.09441 A54 1.92966 0.00000 -0.00000 -0.00000 -0.00000 1.92966 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20979 0.00000 -0.00000 0.00000 0.00000 2.20979 A57 1.92721 0.00000 0.00000 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0.00003 0.00003 -0.00163 D10 -0.99039 0.00000 -0.00001 0.00001 0.00001 -0.99038 D11 1.09959 -0.00000 -0.00001 0.00001 0.00000 1.09959 D12 -3.12684 -0.00000 -0.00001 0.00001 -0.00000 -3.12684 D13 2.12821 0.00000 -0.00001 0.00002 0.00001 2.12822 D14 -2.06499 -0.00000 -0.00001 0.00001 -0.00000 -2.06499 D15 -0.00824 -0.00000 -0.00001 0.00001 -0.00000 -0.00824 D16 -0.00315 -0.00000 0.00000 -0.00003 -0.00002 -0.00317 D17 -3.13859 -0.00000 0.00000 -0.00001 -0.00001 -3.13860 D18 -3.12373 -0.00000 0.00001 -0.00003 -0.00002 -3.12375 D19 0.02401 -0.00000 0.00001 -0.00002 -0.00001 0.02400 D20 -0.00756 0.00000 0.00000 0.00002 0.00002 -0.00753 D21 -3.11232 0.00000 0.00000 0.00000 0.00001 -3.11231 D22 0.00482 0.00000 0.00001 -0.00000 0.00001 0.00483 D23 -3.13424 0.00000 -0.00000 -0.00000 -0.00000 -3.13424 D24 0.00602 -0.00000 -0.00000 -0.00003 -0.00003 0.00599 D25 -3.14011 -0.00000 0.00000 -0.00001 -0.00000 -3.14011 D26 0.00634 -0.00000 -0.00000 0.00001 0.00001 0.00634 D27 3.14149 -0.00000 -0.00000 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0.00001 0.00001 -0.97574 D46 -3.06200 0.00000 -0.00000 0.00002 0.00002 -3.06199 D47 1.12110 0.00000 -0.00000 0.00002 0.00002 1.12112 D48 -3.09927 -0.00000 -0.00000 0.00001 0.00000 -3.09926 D49 0.04757 0.00000 -0.00000 0.00002 0.00002 0.04758 D50 1.12706 0.00000 -0.00000 0.00001 0.00001 1.12707 D51 -2.00929 0.00000 -0.00000 0.00002 0.00002 -2.00927 D52 -0.98866 -0.00000 -0.00000 0.00001 0.00000 -0.98866 D53 2.15818 -0.00000 -0.00001 0.00002 0.00001 2.15819 D54 1.12787 0.00000 -0.00000 -0.00001 -0.00001 1.12786 D55 -0.97689 -0.00000 0.00000 -0.00001 -0.00001 -0.97690 D56 -3.06398 0.00000 -0.00000 -0.00001 -0.00001 -3.06399 D57 -1.08075 0.00000 -0.00000 -0.00001 -0.00001 -1.08075 D58 3.09768 0.00000 -0.00000 -0.00001 -0.00001 3.09768 D59 1.01059 0.00000 -0.00000 -0.00001 -0.00001 1.01059 D60 -3.12100 -0.00000 0.00000 -0.00002 -0.00002 -3.12102 D61 1.05743 -0.00000 0.00000 -0.00002 -0.00002 1.05741 D62 -1.02966 -0.00000 0.00000 -0.00002 -0.00002 -1.02968 D63 1.96384 -0.00000 0.00001 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0.00000 -0.00104 D82 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D83 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D84 -0.00763 0.00000 0.00000 -0.00000 0.00000 -0.00763 D85 0.00022 -0.00000 -0.00001 -0.00002 -0.00003 0.00019 D86 -3.13824 -0.00000 -0.00001 0.00001 0.00001 -3.13823 D87 3.13906 -0.00000 -0.00000 -0.00002 -0.00002 3.13904 D88 0.00060 0.00000 0.00000 0.00001 0.00001 0.00061 D89 -3.07327 0.00000 -0.00001 0.00016 0.00016 -3.07311 D90 0.06902 0.00000 -0.00001 0.00016 0.00016 0.06918 D91 0.07119 -0.00000 -0.00002 0.00016 0.00015 0.07134 D92 -3.06971 -0.00000 -0.00002 0.00016 0.00015 -3.06956 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D95 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 D96 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D97 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 D100 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D101 -3.13802 -0.00000 -0.00000 0.00001 0.00001 -3.13801 D102 0.00872 -0.00000 -0.00000 0.00002 0.00002 0.00874 D103 0.00288 0.00000 -0.00000 0.00001 0.00001 0.00289 D104 -3.13356 0.00000 -0.00000 0.00002 0.00002 -3.13354 D105 3.13869 -0.00000 0.00000 -0.00001 -0.00001 3.13868 D106 -0.00100 0.00000 0.00000 -0.00001 -0.00001 -0.00101 D107 -0.00224 -0.00000 0.00000 -0.00001 -0.00001 -0.00224 D108 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D109 -0.00162 -0.00000 0.00000 -0.00001 -0.00000 -0.00162 D110 -3.14071 -0.00000 -0.00000 0.00000 0.00000 -3.14071 D111 3.13491 -0.00000 0.00000 -0.00002 -0.00001 3.13490 D112 -0.00418 0.00000 0.00000 -0.00001 -0.00001 -0.00419 D113 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D114 -3.14031 0.00000 -0.00000 0.00000 0.00000 -3.14031 D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D117 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 -0.00000 0.00000 0.00000 -3.14118 D119 3.13876 -0.00000 0.00000 -0.00001 -0.00001 3.13875 D120 -0.00208 -0.00000 0.00000 -0.00001 -0.00000 -0.00208 D121 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000580 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-3.810149D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760219 -1.786980 2.573223 2 9 0 -3.575355 -1.121607 1.750308 3 9 0 -7.052006 -1.123882 -1.408042 4 8 0 -0.882060 0.264028 -1.287054 5 7 0 -2.113390 2.063883 0.703599 6 7 0 1.549344 -1.024315 0.243245 7 7 0 -1.792711 2.767587 -0.418320 8 7 0 -3.440362 3.816852 0.723912 9 7 0 8.659346 1.015566 -1.650520 10 6 0 -1.571353 -0.221122 -0.150458 11 6 0 -0.894231 -1.580165 0.257972 12 6 0 -1.434179 0.809624 1.006355 13 6 0 -3.057841 -0.467777 -0.480514 14 6 0 -0.816778 -2.550823 -0.934925 15 6 0 0.477709 -1.407060 0.870546 16 6 0 -3.986663 -0.901706 0.470489 17 6 0 -3.548454 -0.268668 -1.777113 18 6 0 2.663056 -0.995926 1.065852 19 6 0 -5.327252 -1.129514 0.193743 20 6 0 -4.886496 -0.483633 -2.107314 21 6 0 -3.096495 2.706240 1.364427 22 6 0 2.422534 -1.378207 2.364397 23 6 0 -5.754049 -0.910629 -1.110539 24 6 0 3.957322 -0.572018 0.501142 25 6 0 -2.619539 3.803940 -0.358980 26 6 0 5.141393 -0.598620 1.260765 27 6 0 4.022598 -0.126322 -0.831288 28 6 0 6.349939 -0.191789 0.713591 29 6 0 5.226649 0.282435 -1.389485 30 6 0 6.401909 0.253367 -0.619612 31 6 0 7.646798 0.673620 -1.188553 32 1 0 -1.536118 -2.020285 1.025704 33 1 0 -0.374392 1.022703 1.159854 34 1 0 -1.860962 0.424485 1.931416 35 1 0 -0.164985 -2.148315 -1.711185 36 1 0 -1.808842 -2.720332 -1.360337 37 1 0 -0.415515 -3.513254 -0.606323 38 1 0 -1.064877 1.222652 -1.355608 39 1 0 -2.850938 0.056589 -2.539198 40 1 0 -6.007466 -1.463933 0.967267 41 1 0 -5.253981 -0.326091 -3.114684 42 1 0 -3.517352 2.339226 2.289734 43 1 0 3.111605 -1.439259 3.193559 44 1 0 -2.622566 4.571428 -1.120434 45 1 0 5.125378 -0.944087 2.288627 46 1 0 3.113805 -0.104293 -1.420305 47 1 0 7.255485 -0.217969 1.309614 48 1 0 5.263719 0.625170 -2.417767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462859 0.000000 3 F 8.793237 4.697050 0.000000 4 O 4.669631 4.289451 6.325280 0.000000 5 N 5.155799 3.657907 6.245862 2.952685 0.000000 6 N 2.575495 5.342588 8.758989 3.148550 4.812953 7 N 6.017546 4.796519 6.616892 2.802105 1.362622 8 N 7.243464 5.045800 6.480745 4.817827 2.198675 9 N 9.385653 12.877152 15.858203 9.577857 11.076673 10 C 3.912362 2.905135 5.695090 1.415042 2.498892 11 C 2.853132 3.102543 6.395466 2.405889 3.868336 12 C 3.743369 2.977878 6.413091 2.421205 1.458134 13 C 5.063910 2.381571 4.152605 2.433119 2.950155 14 C 3.921413 4.106444 6.413896 2.837541 5.065715 15 C 1.767275 4.157258 7.872024 3.049056 4.334640 16 C 5.266696 1.362156 3.602022 3.753192 3.515425 17 C 6.308356 3.629178 3.625256 2.762893 3.695150 18 C 2.553179 6.277105 10.025914 4.437510 5.684021 19 C 6.568979 2.343523 2.353831 4.888195 4.559237 20 C 7.449264 4.123997 2.363965 4.155398 4.699063 21 C 6.043547 3.876935 6.164616 4.230659 1.347520 22 C 1.724528 6.034702 10.201122 5.191375 5.931344 23 C 7.534838 3.602175 1.348583 5.014703 5.039168 24 C 3.998890 7.655304 11.187262 5.226493 6.621367 25 C 7.160933 5.442765 6.710494 4.051066 2.100729 26 C 4.725403 8.746134 12.493094 6.596782 7.747982 27 C 4.999160 8.086045 11.134389 4.941232 6.693521 28 C 6.103101 10.022515 13.600818 7.517457 8.758773 29 C 6.319378 9.450128 12.358941 6.109596 7.837776 30 C 6.796020 10.346636 13.547186 7.314492 8.805633 31 C 8.223776 11.738674 14.809930 8.539256 10.038642 32 H 2.778922 2.343323 6.095217 3.315829 4.137320 33 H 3.343542 3.897803 7.469434 2.611642 2.077580 34 H 3.488994 2.315674 6.363675 3.367869 2.063705 35 H 4.398036 4.966557 6.969391 2.552152 5.231642 36 H 4.790002 3.918240 5.481031 3.125812 5.219319 37 H 3.804193 4.610670 7.098933 3.866383 5.975210 38 H 5.274900 4.630849 6.430761 0.978305 2.459143 39 H 6.525033 4.506971 4.507992 2.342515 3.884448 40 H 6.963118 2.577888 2.617019 5.859829 5.261068 41 H 8.405777 5.207570 2.604226 4.775161 5.491318 42 H 5.950088 3.503099 6.177413 4.903531 2.136058 43 H 2.456572 6.848307 11.161235 6.239106 6.765536 44 H 8.094177 6.446675 7.220749 4.648744 3.142315 45 H 4.454894 8.719178 12.727387 7.094671 7.997497 46 H 4.931437 7.472120 10.216821 4.015016 6.044462 47 H 6.800514 10.877401 14.591457 8.555386 9.661776 48 H 7.142126 9.927402 12.480216 6.259356 8.138461 6 7 8 9 10 6 N 0.000000 7 N 5.097600 0.000000 8 N 6.968868 2.262832 0.000000 9 N 7.635416 10.669273 12.644685 0.000000 10 C 3.246363 3.008842 4.534639 10.413778 0.000000 11 C 2.506041 4.490834 5.985623 10.082211 1.572358 12 C 3.584282 2.447828 3.626013 10.439379 1.555464 13 C 4.696778 3.474479 4.467104 11.868517 1.542538 14 C 3.052350 5.431832 7.083941 10.150277 2.571435 15 C 1.299385 4.923785 6.531619 8.897419 2.578285 16 C 5.542026 4.366591 4.756833 12.965190 2.585052 17 C 5.535377 3.761355 4.791480 12.275816 2.560703 18 C 1.384862 6.018360 7.780197 6.883333 4.473248 19 C 6.877579 5.296697 5.320524 14.269814 3.879488 20 C 6.872955 4.795273 5.348020 13.636205 3.858546 21 C 6.062830 2.209480 1.327390 12.253492 3.631856 22 C 2.320989 6.534479 8.003337 7.794070 4.859473 23 C 7.428674 5.449829 5.573817 14.551555 4.346507 24 C 2.463623 6.712767 8.604507 5.409168 5.577988 25 C 6.407364 1.327100 1.358886 11.690011 4.164529 26 C 3.757576 7.888756 9.665978 4.843260 6.869862 27 C 2.842182 6.508692 8.582718 4.845047 5.636027 28 C 4.894899 8.737384 10.579192 3.518535 7.968331 29 C 4.230363 7.509365 9.595605 3.519805 6.928318 30 C 5.091599 8.574008 10.553378 2.596101 8.001134 31 C 6.489374 9.699602 11.681718 1.164300 9.319469 32 H 3.335307 5.007470 6.147308 10.969323 2.149787 33 H 2.954863 2.747159 4.171030 9.460797 2.167194 34 H 4.071748 3.319043 3.932013 11.129084 2.198836 35 H 2.832330 5.337329 7.227795 9.374574 2.850932 36 H 4.089665 5.568205 7.052711 11.118637 2.786801 37 H 3.282873 6.432805 8.040503 10.195767 3.518794 38 H 3.799913 1.948095 4.086222 9.730897 1.947662 39 H 5.317220 3.601038 5.013471 11.584301 2.724067 40 H 7.604134 6.131050 5.876729 15.103513 4.740569 41 H 7.618953 5.368576 5.931948 14.054340 4.728574 42 H 6.416614 3.239048 2.154323 12.866609 4.036932 43 H 3.364104 7.402401 8.755235 7.763292 5.881870 44 H 7.111737 2.106055 2.154017 11.840890 5.001444 45 H 4.120442 8.304459 9.924051 5.643230 7.163660 46 H 2.461987 5.772830 7.932853 5.662164 4.855601 47 H 5.860663 9.683447 11.446570 3.500689 8.946780 48 H 4.857815 7.640742 9.788667 3.503050 7.250869 11 12 13 14 15 11 C 0.000000 12 C 2.561780 0.000000 13 C 2.542436 2.545351 0.000000 14 C 1.539863 3.929676 3.093207 0.000000 15 C 1.512426 2.930434 3.899709 2.498723 0.000000 16 C 3.173107 3.119452 1.398360 3.839654 4.510660 17 C 3.592562 3.657946 1.400541 3.657809 4.951366 18 C 3.694360 4.477821 5.949694 4.304655 2.232244 19 C 4.456331 4.424547 2.458199 4.861932 5.850869 20 C 4.768138 4.825551 2.447593 4.712788 6.204439 21 C 4.944440 2.547285 3.671470 6.174207 5.471571 22 C 3.934304 4.637361 6.241548 4.770084 2.452503 23 C 5.093028 5.108991 2.804030 5.205547 6.557892 24 C 4.961155 5.588600 7.084280 5.363766 3.597424 25 C 5.687347 3.497878 4.295864 6.630586 6.185402 26 C 6.196594 6.729489 8.383115 6.643189 4.749294 27 C 5.241694 5.833467 7.097342 5.413733 4.135549 28 C 7.390073 7.853727 9.487275 7.722984 5.998717 29 C 6.606706 7.098211 8.367905 6.690066 5.523998 30 C 7.574011 8.022310 9.488218 7.750635 6.330381 31 C 8.951042 9.343460 10.788577 9.060545 7.743703 32 H 1.093223 2.831810 2.644733 2.154759 2.110834 33 H 2.803310 1.091839 3.480408 4.165800 2.591047 34 H 2.784530 1.089134 2.836557 4.261301 3.154264 35 H 2.175356 4.212515 3.564741 1.090608 2.761856 36 H 2.180692 4.266403 2.721781 1.092657 3.453960 37 H 2.170946 4.725006 4.033936 1.093282 2.723059 38 H 3.238602 2.426076 2.755948 3.804949 3.775011 39 H 3.785740 3.891685 2.134467 3.675608 4.984828 40 H 5.163505 5.107401 3.433465 5.634084 6.486146 41 H 5.652870 5.732687 3.432486 5.421213 7.064193 42 H 5.135216 2.885542 3.970477 6.450123 5.657673 43 H 4.968324 5.523177 7.246010 5.806217 3.512098 44 H 6.536761 4.481815 5.098290 7.349948 7.022679 45 H 6.384657 6.909957 8.652173 6.948533 4.881201 46 H 4.589026 5.235273 6.253363 4.655168 3.727492 47 H 8.329429 8.755465 10.470513 8.697217 6.895285 48 H 7.067066 7.524657 8.613701 7.018418 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375811 0.000000 18 C 6.676983 6.869804 0.000000 19 C 1.387683 2.790959 8.038871 0.000000 20 C 2.762164 1.394848 8.205313 2.430286 0.000000 21 C 3.822146 4.350129 6.853291 4.589095 5.043053 22 C 6.700131 7.350911 1.374849 8.051880 8.615010 23 C 2.371367 2.391878 8.694343 1.389683 1.388716 24 C 7.950882 7.849786 1.474354 9.306374 9.220899 25 C 4.969925 4.411363 7.278370 5.654749 5.155488 26 C 9.167214 9.211461 2.517538 10.536267 10.579024 27 C 8.151326 7.631231 2.490724 9.459217 9.007102 28 C 10.363804 10.207238 3.789965 11.726311 11.588795 29 C 9.473480 8.800932 3.772916 10.764991 10.167490 30 C 10.509279 10.031055 4.287253 11.838375 11.409843 31 C 11.856285 11.250243 5.719039 13.171484 12.620096 32 H 2.750392 3.869553 4.322497 3.982252 4.837575 33 H 4.150551 4.513101 3.648258 5.486003 5.770834 34 H 2.900293 4.132950 4.820114 4.177271 5.127366 35 H 4.573725 3.871083 4.127681 5.596044 5.022027 36 H 3.376719 3.034899 5.371949 4.162340 3.877209 37 H 4.553329 4.659763 4.314014 5.517923 5.605466 38 H 4.047760 2.927432 4.968202 5.108915 4.252205 39 H 3.356548 1.083095 6.671454 3.874008 2.149851 40 H 2.155582 3.873889 8.683703 1.082990 3.416227 41 H 3.845893 2.168229 8.978031 3.405370 1.083817 42 H 3.746137 4.831285 7.128714 4.438589 5.401585 43 H 7.621646 8.392512 2.219207 8.961537 9.642723 44 H 5.860631 4.971421 7.982047 6.445396 5.626097 45 H 9.291756 9.603219 2.749709 10.662101 10.944129 46 H 7.391050 6.673832 2.679395 8.654922 8.038701 47 H 11.294136 11.236349 4.664230 12.664965 12.616405 48 H 9.810349 8.880528 4.639720 11.048419 10.215317 21 22 23 24 25 21 C 0.000000 22 C 6.938468 0.000000 23 C 5.125407 8.896647 0.000000 24 C 7.826146 2.545042 9.850020 0.000000 25 C 2.098228 7.726185 5.711143 7.946314 0.000000 26 C 8.876691 3.036108 11.154868 1.407040 9.068526 27 C 7.970323 3.786796 9.812031 1.406511 7.732272 28 C 9.902387 4.422359 12.261758 2.431939 9.877641 29 C 9.095800 4.971160 11.048843 2.432232 8.661732 30 C 10.008630 5.234670 12.221424 2.813069 9.698506 31 C 11.227982 6.642769 13.494392 4.244869 10.764978 32 H 4.988942 4.227918 4.856522 5.705306 6.083810 33 H 3.207178 3.877898 6.150867 4.662701 3.883660 34 H 2.656017 4.667495 5.117827 6.073806 4.152357 35 H 6.451344 4.888629 5.755891 4.936853 6.578954 36 H 6.207260 5.794781 4.347652 6.428764 6.650269 37 H 7.053624 4.630133 5.960522 5.385077 7.645929 38 H 3.705009 5.724067 5.157449 5.647197 3.173845 39 H 4.724324 7.342574 3.377074 7.482728 4.341606 40 H 5.101160 8.545422 2.165096 10.015477 6.402146 41 H 5.823420 9.489793 2.146707 9.898625 5.620618 42 H 1.080746 7.007648 5.208284 8.218585 3.157078 43 H 7.685791 1.079840 9.869373 2.952365 8.541527 44 H 3.142940 8.543726 6.313418 8.507612 1.081139 45 H 9.043131 2.738534 11.398131 2.167463 9.462416 46 H 7.363535 4.052738 8.909824 2.149940 7.019397 47 H 10.757206 5.080958 13.250844 3.414214 10.792407 48 H 9.408986 5.912271 11.200836 3.414668 8.745795 26 27 28 29 30 26 C 0.000000 27 C 2.418978 0.000000 28 C 1.387622 2.794182 0.000000 29 C 2.794164 1.388670 2.430967 0.000000 30 C 2.418801 2.418696 1.406519 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459780 1.431801 32 H 6.831218 6.159126 8.101278 7.541264 8.419550 33 H 5.750022 4.961696 6.847684 6.198289 7.048165 34 H 7.108409 6.523205 8.323568 7.828332 8.649396 35 H 6.276280 4.732708 7.221618 5.922985 7.076984 36 H 7.725128 6.404254 8.789791 7.649548 8.764017 37 H 6.546781 5.587376 7.651515 6.845043 7.788766 38 H 6.977121 5.289333 7.826986 6.361482 7.565322 39 H 8.873915 7.084908 9.762094 8.162123 9.451916 40 H 11.186240 10.277460 12.425304 11.610746 12.627743 41 H 11.281960 9.555560 12.219848 10.639089 11.934024 42 H 9.201281 8.524702 10.307943 9.706935 10.545465 43 H 2.926159 4.330486 4.265353 5.333099 5.313319 44 H 9.626970 8.143136 10.322680 8.948633 10.016867 45 H 1.084483 3.408626 2.132191 3.878546 3.394301 46 H 3.397589 1.083204 3.877336 2.148166 3.403036 47 H 2.148642 3.878584 1.084408 3.413460 2.161634 48 H 3.878688 2.149892 3.413605 1.084530 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365187 3.259966 0.000000 34 H 10.009683 2.627306 1.778500 0.000000 35 H 8.322284 3.063814 4.282764 4.771182 0.000000 36 H 10.047763 2.501527 4.734905 4.552827 1.775546 37 H 9.103285 2.479560 4.867852 4.902573 1.773850 38 H 8.730556 4.050846 2.616160 3.474960 3.507087 39 H 10.602237 4.330206 4.555177 4.593668 3.572331 40 H 13.987695 4.506207 6.160517 4.657167 6.463518 41 H 13.082030 5.816839 6.625806 6.126914 5.584639 42 H 11.811475 4.952614 3.589994 2.557000 6.883584 43 H 6.650951 5.161251 4.727514 5.458293 5.940987 44 H 10.984415 7.016905 4.779900 5.204899 7.179390 45 H 4.589696 6.865035 5.948938 7.128081 6.740668 46 H 4.605093 5.592474 4.482729 6.021789 3.874674 47 H 2.681211 8.978932 7.731540 9.160184 8.241045 48 H 2.681861 8.068067 6.689222 8.349655 6.136962 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012559 4.838585 0.000000 39 H 3.191703 4.734033 2.439386 0.000000 40 H 4.962331 6.160017 6.086269 4.956909 0.000000 41 H 4.547429 6.313528 4.800162 2.500449 4.304038 42 H 6.468473 7.229112 4.533198 5.382668 4.734301 43 H 6.825681 5.584008 6.724856 8.405593 9.386929 44 H 7.340945 8.396277 3.700811 4.738019 7.227838 45 H 8.034513 6.758910 7.502963 9.377146 11.223033 46 H 5.574918 4.973900 4.384786 6.070912 9.526107 47 H 9.775095 8.565860 8.854784 10.817972 13.325745 48 H 7.895040 7.256830 6.444865 8.135459 11.952507 41 42 43 44 45 41 H 0.000000 42 H 6.271166 0.000000 43 H 10.536418 7.683548 0.000000 44 H 5.906528 4.172843 9.360535 0.000000 45 H 11.717883 9.245373 2.262605 10.103130 0.000000 46 H 8.540490 7.981692 4.803112 7.406635 4.302076 47 H 13.269244 11.115479 4.713018 11.243635 2.454194 48 H 10.583601 10.109686 6.354561 8.913445 4.963048 46 47 48 46 H 0.000000 47 H 4.961742 0.000000 48 H 2.479753 4.309452 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691645 0.0621903 0.0589818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0472886996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= 0.000000 0.000009 -0.000010 Rot= 1.000000 0.000004 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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1454 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1454 731. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 0.000001297 -0.000003807 -0.000001708 2 9 0.000000604 -0.000002265 -0.000000224 3 9 0.000000307 0.000000519 -0.000000031 4 8 -0.000001262 0.000001366 0.000000816 5 7 -0.000000614 -0.000002180 0.000001270 6 7 0.000000675 -0.000001732 -0.000001757 7 7 0.000000421 0.000001495 0.000005754 8 7 -0.000000926 -0.000001041 0.000004176 9 7 -0.000000206 0.000002767 -0.000000266 10 6 0.000000273 0.000000017 -0.000000688 11 6 0.000000520 -0.000001057 -0.000001624 12 6 -0.000000917 -0.000001497 0.000000928 13 6 0.000000498 -0.000000017 0.000001431 14 6 0.000000068 0.000001205 -0.000001596 15 6 -0.000000945 0.000001363 -0.000001130 16 6 0.000000436 -0.000000606 -0.000001325 17 6 -0.000000030 0.000001294 0.000000285 18 6 0.000000571 -0.000000352 -0.000000924 19 6 0.000000035 -0.000000906 -0.000000612 20 6 0.000000158 0.000001582 0.000000038 21 6 0.000000787 -0.000000647 0.000003931 22 6 0.000000290 -0.000001124 -0.000001885 23 6 -0.000000768 0.000000065 0.000000491 24 6 -0.000000124 -0.000000134 -0.000000954 25 6 -0.000001042 -0.000000639 0.000002305 26 6 -0.000000375 -0.000000671 -0.000001272 27 6 0.000000047 0.000000987 0.000000253 28 6 0.000000636 0.000000349 -0.000001458 29 6 -0.000000269 0.000002154 -0.000000745 30 6 -0.000000294 0.000001311 -0.000000224 31 6 -0.000000133 0.000002093 0.000000047 32 1 0.000000102 -0.000001439 -0.000001670 33 1 0.000000041 -0.000001246 0.000000953 34 1 0.000000351 -0.000001898 0.000000977 35 1 0.000000147 0.000001531 -0.000002204 36 1 0.000000252 0.000000968 -0.000002397 37 1 0.000000580 0.000000412 -0.000003445 38 1 -0.000000450 0.000000901 0.000000985 39 1 -0.000000462 0.000002286 0.000000249 40 1 0.000000316 -0.000001669 -0.000000619 41 1 -0.000000216 0.000002385 0.000000471 42 1 0.000000205 -0.000002895 0.000002898 43 1 0.000000340 -0.000002851 -0.000001548 44 1 -0.000000813 0.000000843 0.000004984 45 1 0.000000463 -0.000001586 -0.000001469 46 1 -0.000000324 0.000001776 -0.000000506 47 1 0.000000056 -0.000000386 -0.000001150 48 1 -0.000000308 0.000002979 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005754 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001255 RMS 0.000000294 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= -5.07D-10 DEPred=-3.81D-10 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.71D-04 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00240 0.00329 0.00472 0.00543 Eigenvalues --- 0.00729 0.00962 0.01316 0.01369 0.01471 Eigenvalues --- 0.01707 0.01742 0.01869 0.01998 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02121 0.02128 Eigenvalues --- 0.02130 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02234 0.02246 0.02386 Eigenvalues --- 0.02442 0.02485 0.02890 0.03766 0.04187 Eigenvalues --- 0.04785 0.04908 0.05390 0.05512 0.05571 Eigenvalues --- 0.05631 0.05832 0.05899 0.06415 0.07139 Eigenvalues --- 0.07974 0.08273 0.08294 0.09420 0.12588 Eigenvalues --- 0.14651 0.15005 0.15670 0.15976 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16022 0.16084 0.16126 0.16245 0.17299 Eigenvalues --- 0.18015 0.18779 0.19578 0.20311 0.21956 Eigenvalues --- 0.22406 0.22735 0.22913 0.23824 0.23971 Eigenvalues --- 0.24017 0.24395 0.24809 0.24958 0.25003 Eigenvalues --- 0.25135 0.25476 0.25752 0.25866 0.26182 Eigenvalues --- 0.26674 0.27616 0.28347 0.29007 0.30381 Eigenvalues --- 0.31210 0.31653 0.33290 0.34154 0.34437 Eigenvalues --- 0.34538 0.34671 0.34694 0.34811 0.35100 Eigenvalues --- 0.35277 0.35436 0.35455 0.35478 0.35534 Eigenvalues --- 0.35630 0.35676 0.35745 0.35909 0.36092 Eigenvalues --- 0.36363 0.40640 0.41132 0.41310 0.41611 Eigenvalues --- 0.41997 0.42534 0.44009 0.44418 0.45121 Eigenvalues --- 0.45711 0.46109 0.46427 0.46864 0.47117 Eigenvalues --- 0.47195 0.47961 0.48407 0.49656 0.50343 Eigenvalues --- 0.51336 0.53114 0.53642 0.54858 0.59377 Eigenvalues --- 0.62617 0.62737 1.25331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.34145324D-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=F Rises=F RFO-DIIS coefs: 0.81639 0.18361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 -0.00000 0.00000 0.00000 3.33967 R2 3.25889 -0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 0.00000 -0.00000 0.00000 0.00000 2.57410 R4 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 -0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54644 0.00000 -0.00000 0.00000 0.00000 2.54645 R10 2.45548 0.00000 -0.00000 0.00000 0.00000 2.45548 R11 2.61701 0.00000 -0.00000 0.00000 0.00000 2.61701 R12 2.50786 -0.00000 0.00000 -0.00000 -0.00000 2.50786 R13 2.50840 0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 0.00000 -0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 -0.00000 0.00000 0.00000 2.20021 R16 2.97133 0.00000 -0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 -0.00000 0.00000 0.00000 2.93940 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 -0.00000 0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 0.00000 0.00000 -0.00000 -0.00000 2.05816 R24 2.64252 -0.00000 0.00000 -0.00000 -0.00000 2.64252 R25 2.64664 0.00000 -0.00000 0.00000 0.00000 2.64664 R26 2.06095 0.00000 -0.00000 0.00000 0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 -0.00000 0.00000 -0.00000 -0.00000 2.59809 R33 2.78613 -0.00000 0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 -0.00000 -0.00000 0.00000 0.00000 2.62612 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 0.00000 -0.00000 0.00000 0.00000 2.62429 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 -0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 -0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 0.00000 -0.00000 0.00000 0.00000 2.62223 R44 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 0.00000 -0.00000 0.00000 0.00000 2.62421 R46 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R47 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 0.00000 -0.00000 0.00000 0.00000 2.65558 R50 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 0.00000 0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 0.00000 -0.00000 0.00000 0.00000 1.55726 A2 1.87676 0.00000 0.00000 -0.00000 0.00000 1.87676 A3 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A4 1.90635 -0.00000 -0.00000 0.00000 0.00000 1.90635 A5 2.27583 0.00000 0.00000 0.00000 0.00000 2.27583 A6 1.96332 -0.00000 0.00000 -0.00000 -0.00000 1.96332 A7 1.79246 0.00000 0.00000 -0.00000 0.00000 1.79246 A8 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 0.00000 -0.00000 0.00000 0.00000 1.87047 A10 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A11 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 -0.00000 -0.00000 0.00000 0.00000 1.91942 A13 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A15 1.94472 0.00000 -0.00000 0.00000 0.00000 1.94472 A16 1.97896 -0.00000 0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 -0.00000 0.00000 -0.00000 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1.97861 -0.00000 -0.00000 -0.00000 -0.00000 1.97861 A37 2.10671 -0.00000 -0.00000 0.00000 0.00000 2.10671 A38 2.19728 0.00000 0.00000 -0.00000 -0.00000 2.19728 A39 2.08117 -0.00000 0.00000 -0.00000 -0.00000 2.08117 A40 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 A41 2.16156 0.00000 -0.00000 0.00000 0.00000 2.16156 A42 2.13328 -0.00000 -0.00000 0.00000 0.00000 2.13328 A43 2.05838 0.00000 -0.00000 0.00000 0.00000 2.05839 A44 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A45 1.99835 0.00000 -0.00000 0.00000 0.00000 1.99835 A46 2.07642 -0.00000 -0.00000 0.00000 0.00000 2.07642 A47 2.20842 0.00000 0.00000 -0.00000 -0.00000 2.20842 A48 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 A49 2.11183 0.00000 -0.00000 0.00000 0.00000 2.11183 A50 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A51 2.06774 0.00000 -0.00000 0.00000 0.00000 2.06774 A52 2.12103 -0.00000 0.00000 -0.00000 -0.00000 2.12103 A53 2.09441 0.00000 -0.00000 0.00000 0.00000 2.09441 A54 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20979 0.00000 -0.00000 0.00000 0.00000 2.20979 A57 1.92721 0.00000 -0.00000 0.00000 0.00000 1.92721 A58 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A59 2.25148 0.00000 -0.00000 0.00000 0.00000 2.25148 A60 2.06886 0.00000 -0.00000 0.00000 0.00000 2.06886 A61 2.08466 0.00000 -0.00000 0.00000 0.00000 2.08466 A62 2.12966 -0.00000 0.00000 -0.00000 -0.00000 2.12966 A63 2.12530 0.00000 -0.00000 0.00000 0.00000 2.12530 A64 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A65 2.06960 -0.00000 -0.00000 -0.00000 -0.00000 2.06960 A66 2.00357 -0.00000 -0.00000 0.00000 0.00000 2.00357 A67 2.12306 0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15655 0.00000 0.00000 -0.00000 -0.00000 2.15655 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A71 2.07144 -0.00000 -0.00000 -0.00000 -0.00000 2.07144 A72 2.11100 0.00000 -0.00000 0.00000 0.00000 2.11100 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07446 A74 2.09773 -0.00000 -0.00000 -0.00000 -0.00000 2.09772 A75 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A76 2.09842 -0.00000 -0.00000 0.00000 0.00000 2.09842 A77 2.09182 -0.00000 -0.00000 0.00000 0.00000 2.09182 A78 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A79 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.08856 -0.00000 -0.00000 0.00000 0.00000 2.08856 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 D1 0.00648 0.00000 0.00001 0.00002 0.00003 0.00651 D2 3.11339 0.00000 0.00000 -0.00000 0.00000 3.11339 D3 -0.00352 -0.00000 -0.00001 -0.00001 -0.00002 -0.00354 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13521 D5 -2.79441 -0.00000 0.00000 -0.00002 -0.00001 -2.79443 D6 -0.71685 -0.00000 0.00001 -0.00002 -0.00001 -0.71686 D7 1.40812 -0.00000 0.00000 -0.00001 -0.00001 1.40811 D8 3.12142 -0.00000 -0.00001 -0.00001 -0.00002 3.12140 D9 -0.00163 -0.00000 -0.00001 -0.00002 -0.00002 -0.00165 D10 -0.99038 -0.00000 -0.00000 -0.00001 -0.00001 -0.99039 D11 1.09959 -0.00000 -0.00000 -0.00002 -0.00002 1.09958 D12 -3.12684 -0.00000 0.00000 -0.00002 -0.00002 -3.12686 D13 2.12822 0.00000 -0.00000 -0.00001 -0.00001 2.12821 D14 -2.06499 0.00000 0.00000 -0.00001 -0.00001 -2.06500 D15 -0.00824 -0.00000 0.00000 -0.00001 -0.00001 -0.00826 D16 -0.00317 0.00000 0.00000 0.00002 0.00002 -0.00315 D17 -3.13860 0.00000 0.00000 0.00001 0.00001 -3.13860 D18 -3.12375 0.00000 0.00000 0.00001 0.00001 -3.12374 D19 0.02400 0.00000 0.00000 -0.00000 0.00000 0.02400 D20 -0.00753 -0.00000 -0.00000 -0.00002 -0.00003 -0.00756 D21 -3.11231 -0.00000 -0.00000 0.00000 0.00000 -3.11231 D22 0.00483 0.00000 -0.00000 0.00001 0.00001 0.00484 D23 -3.13424 0.00000 0.00000 0.00001 0.00001 -3.13423 D24 0.00599 0.00000 0.00001 0.00001 0.00002 0.00601 D25 -3.14011 0.00000 0.00000 0.00000 0.00001 -3.14010 D26 0.00634 -0.00000 -0.00000 -0.00001 -0.00001 0.00633 D27 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D28 -0.00785 -0.00000 -0.00000 -0.00000 -0.00001 -0.00785 D29 3.13835 0.00000 0.00000 0.00000 0.00001 3.13836 D30 -0.92052 0.00000 0.00001 0.00002 0.00002 -0.92050 D31 1.25428 0.00000 0.00001 0.00002 0.00003 1.25430 D32 -2.98166 0.00000 0.00001 0.00002 0.00003 -2.98164 D33 -2.98822 0.00000 0.00001 0.00001 0.00002 -2.98819 D34 -0.81341 0.00000 0.00001 0.00001 0.00002 -0.81339 D35 1.23383 0.00000 0.00001 0.00002 0.00002 1.23385 D36 1.17378 0.00000 0.00001 0.00001 0.00002 1.17380 D37 -2.93460 -0.00000 0.00001 0.00001 0.00002 -2.93458 D38 -0.88735 -0.00000 0.00001 0.00001 0.00002 -0.88733 D39 1.15072 -0.00000 -0.00000 0.00000 -0.00000 1.15072 D40 -0.93553 -0.00000 -0.00000 0.00000 -0.00000 -0.93553 D41 -3.03561 -0.00000 -0.00000 0.00001 0.00000 -3.03560 D42 -3.08563 0.00000 -0.00000 0.00000 0.00000 -3.08563 D43 1.11130 0.00000 -0.00000 0.00000 0.00000 1.11131 D44 -0.98877 0.00000 -0.00000 0.00001 0.00000 -0.98877 D45 -0.97574 -0.00000 -0.00000 0.00000 0.00000 -0.97574 D46 -3.06199 0.00000 -0.00000 0.00000 0.00000 -3.06199 D47 1.12112 0.00000 -0.00000 0.00001 0.00000 1.12113 D48 -3.09926 -0.00000 -0.00000 -0.00000 -0.00000 -3.09927 D49 0.04758 -0.00000 -0.00000 0.00000 -0.00000 0.04758 D50 1.12707 -0.00000 -0.00000 -0.00000 -0.00000 1.12707 D51 -2.00927 -0.00000 -0.00000 0.00000 -0.00000 -2.00927 D52 -0.98866 -0.00000 -0.00000 -0.00000 -0.00000 -0.98866 D53 2.15819 0.00000 -0.00000 0.00000 -0.00000 2.15819 D54 1.12786 0.00000 0.00000 -0.00001 -0.00001 1.12785 D55 -0.97690 -0.00000 0.00000 -0.00001 -0.00001 -0.97691 D56 -3.06399 -0.00000 0.00000 -0.00001 -0.00001 -3.06400 D57 -1.08075 -0.00000 0.00000 -0.00001 -0.00001 -1.08076 D58 3.09768 -0.00000 0.00000 -0.00001 -0.00001 3.09766 D59 1.01059 -0.00000 0.00000 -0.00001 -0.00001 1.01057 D60 -3.12102 0.00000 0.00000 -0.00002 -0.00001 -3.12103 D61 1.05741 0.00000 0.00000 -0.00002 -0.00001 1.05740 D62 -1.02968 -0.00000 0.00000 -0.00002 -0.00001 -1.02969 D63 1.96381 0.00000 0.00001 -0.00000 0.00000 1.96381 D64 -1.21709 -0.00000 0.00000 -0.00003 -0.00003 -1.21711 D65 -2.13020 0.00000 0.00001 -0.00000 0.00000 -2.13020 D66 0.97209 -0.00000 0.00000 -0.00003 -0.00003 0.97206 D67 -0.07322 0.00000 0.00000 -0.00000 0.00000 -0.07322 D68 3.02907 -0.00000 0.00000 -0.00003 -0.00003 3.02904 D69 -0.00063 -0.00000 -0.00000 0.00000 0.00000 -0.00062 D70 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D71 3.13594 -0.00000 0.00000 0.00000 0.00000 3.13594 D72 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00477 D73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D74 0.00703 -0.00000 0.00000 -0.00001 -0.00000 0.00702 D75 0.00430 -0.00000 -0.00000 -0.00000 -0.00000 0.00430 D76 -3.12965 -0.00000 -0.00000 -0.00000 -0.00000 -3.12966 D77 -3.13887 0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D78 0.00289 0.00000 -0.00000 0.00000 -0.00000 0.00289 D79 0.00186 -0.00000 -0.00000 0.00000 0.00000 0.00187 D80 -3.13956 -0.00000 -0.00000 0.00000 0.00000 -3.13956 D81 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D82 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D83 3.13277 0.00000 -0.00000 0.00000 0.00000 3.13277 D84 -0.00763 0.00000 -0.00000 0.00000 0.00000 -0.00763 D85 0.00019 0.00000 0.00001 0.00000 0.00001 0.00020 D86 -3.13823 -0.00000 -0.00000 -0.00001 -0.00001 -3.13824 D87 3.13904 0.00000 0.00000 0.00001 0.00001 3.13905 D88 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D89 -3.07311 -0.00000 -0.00003 0.00001 -0.00002 -3.07313 D90 0.06918 -0.00000 -0.00003 0.00001 -0.00002 0.06916 D91 0.07134 -0.00000 -0.00003 0.00000 -0.00002 0.07132 D92 -3.06956 -0.00000 -0.00003 0.00000 -0.00002 -3.06958 D93 -3.14141 -0.00000 -0.00000 0.00000 0.00000 -3.14141 D94 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D95 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.13827 0.00000 -0.00000 0.00000 0.00000 3.13827 D101 -3.13801 -0.00000 -0.00000 0.00000 -0.00000 -3.13801 D102 0.00874 -0.00000 -0.00000 0.00000 -0.00000 0.00873 D103 0.00289 0.00000 -0.00000 0.00000 -0.00000 0.00289 D104 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13355 D105 3.13868 -0.00000 0.00000 -0.00000 0.00000 3.13868 D106 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D107 -0.00224 -0.00000 0.00000 -0.00000 0.00000 -0.00224 D108 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D109 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D110 -3.14071 0.00000 -0.00000 0.00000 -0.00000 -3.14071 D111 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D112 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D113 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D114 -3.14031 0.00000 -0.00000 0.00000 -0.00000 -3.14031 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D119 3.13875 -0.00000 0.00000 -0.00000 0.00000 3.13875 D120 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D121 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.495170D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760210 -1.786989 2.573203 2 9 0 -3.575339 -1.121610 1.750314 3 9 0 -7.052020 -1.123895 -1.408002 4 8 0 -0.882086 0.264035 -1.287080 5 7 0 -2.113386 2.063889 0.703598 6 7 0 1.549349 -1.024320 0.243230 7 7 0 -1.792712 2.767605 -0.418315 8 7 0 -3.440372 3.816849 0.723926 9 7 0 8.659367 1.015542 -1.650493 10 6 0 -1.571358 -0.221116 -0.150474 11 6 0 -0.894228 -1.580161 0.257945 12 6 0 -1.434169 0.809630 1.006339 13 6 0 -3.057849 -0.467775 -0.480512 14 6 0 -0.816761 -2.550807 -0.934959 15 6 0 0.477707 -1.407051 0.870528 16 6 0 -3.986660 -0.901710 0.470498 17 6 0 -3.548476 -0.268664 -1.777106 18 6 0 2.663054 -0.995923 1.065847 19 6 0 -5.327251 -1.129523 0.193765 20 6 0 -4.886520 -0.483635 -2.107294 21 6 0 -3.096486 2.706241 1.364439 22 6 0 2.422523 -1.378199 2.364392 23 6 0 -5.754062 -0.910638 -1.110512 24 6 0 3.957325 -0.572019 0.501145 25 6 0 -2.619556 3.803945 -0.358972 26 6 0 5.141386 -0.598593 1.260786 27 6 0 4.022617 -0.126357 -0.831295 28 6 0 6.349937 -0.191767 0.713618 29 6 0 5.226672 0.282395 -1.389487 30 6 0 6.401921 0.253354 -0.619596 31 6 0 7.646815 0.673603 -1.188530 32 1 0 -1.536118 -2.020291 1.025668 33 1 0 -0.374380 1.022709 1.159820 34 1 0 -1.860934 0.424491 1.931408 35 1 0 -0.164975 -2.148285 -1.711218 36 1 0 -1.808823 -2.720330 -1.360372 37 1 0 -0.415483 -3.513234 -0.606365 38 1 0 -1.064914 1.222656 -1.355638 39 1 0 -2.850971 0.056599 -2.539198 40 1 0 -6.007457 -1.463945 0.967294 41 1 0 -5.254015 -0.326091 -3.114661 42 1 0 -3.517332 2.339218 2.289747 43 1 0 3.111586 -1.439252 3.193560 44 1 0 -2.622593 4.571435 -1.120424 45 1 0 5.125360 -0.944031 2.288657 46 1 0 3.113831 -0.104350 -1.420325 47 1 0 7.255474 -0.217925 1.309653 48 1 0 5.263754 0.625104 -2.417776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462831 0.000000 3 F 8.793215 4.697050 0.000000 4 O 4.669649 4.289451 6.325272 0.000000 5 N 5.155796 3.657913 6.245873 2.952689 0.000000 6 N 2.575495 5.342583 8.758997 3.148584 4.812961 7 N 6.017550 4.796530 6.616916 2.802117 1.362620 8 N 7.243460 5.045797 6.480746 4.817828 2.198676 9 N 9.385653 12.877148 15.858237 9.577899 11.076686 10 C 3.912363 2.905137 5.695089 1.415041 2.498896 11 C 2.853133 3.102545 6.395464 2.405890 3.868339 12 C 3.743366 2.977884 6.413097 2.421207 1.458134 13 C 5.063899 2.381570 4.152606 2.433115 2.950161 14 C 3.921411 4.106464 6.413915 2.837532 5.065720 15 C 1.767276 4.157244 7.872018 3.049072 4.334634 16 C 5.266675 1.362156 3.602022 3.753189 3.515433 17 C 6.308350 3.629177 3.625256 2.762885 3.695156 18 C 2.553179 6.277088 10.025915 4.437542 5.684017 19 C 6.568955 2.343523 2.353831 4.888190 4.559248 20 C 7.449252 4.123997 2.363965 4.155389 4.699071 21 C 6.043536 3.876938 6.164627 4.230661 1.347521 22 C 1.724528 6.034673 10.201108 5.191399 5.931330 23 C 7.534819 3.602176 1.348582 5.014697 5.039180 24 C 3.998890 7.655292 11.187273 5.226531 6.621369 25 C 7.160936 5.442766 6.710500 4.051069 2.100728 26 C 4.725402 8.746112 12.493099 6.596814 7.747966 27 C 4.999160 8.086047 11.134418 4.941280 6.693549 28 C 6.103101 10.022497 13.600831 7.517493 8.758762 29 C 6.319378 9.450131 12.358976 6.109643 7.837804 30 C 6.796019 10.346629 13.547212 7.314534 8.805642 31 C 8.223775 11.738668 14.809960 8.539298 10.038653 32 H 2.778924 2.343322 6.095199 3.315827 4.137329 33 H 3.343554 3.897810 7.469437 2.611642 2.077579 34 H 3.488974 2.315687 6.363688 3.367871 2.063705 35 H 4.398041 4.966573 6.969412 2.552141 5.231639 36 H 4.789997 3.918271 5.481058 3.125803 5.219337 37 H 3.804186 4.610693 7.098958 3.866375 5.975214 38 H 5.274925 4.630848 6.430745 0.978305 2.459150 39 H 6.525036 4.506972 4.507991 2.342507 3.884452 40 H 6.963090 2.577889 2.617017 5.859825 5.261078 41 H 8.405767 5.207570 2.604227 4.775150 5.491325 42 H 5.950067 3.503097 6.177421 4.903530 2.136057 43 H 2.456569 6.848271 11.161215 6.239130 6.765519 44 H 8.094183 6.446676 7.220755 4.648746 3.142313 45 H 4.454893 8.719146 12.727381 7.094696 7.997464 46 H 4.931437 7.472133 10.216857 4.015073 6.044510 47 H 6.800513 10.877377 14.591464 8.555419 9.661755 48 H 7.142127 9.927414 12.480262 6.259408 8.138505 6 7 8 9 10 6 N 0.000000 7 N 5.097618 0.000000 8 N 6.968881 2.262833 0.000000 9 N 7.635417 10.669299 12.644717 0.000000 10 C 3.246375 3.008852 4.534639 10.413795 0.000000 11 C 2.506041 4.490842 5.985625 10.082212 1.572359 12 C 3.584283 2.447827 3.626014 10.439379 1.555466 13 C 4.696788 3.474497 4.467102 11.868540 1.542537 14 C 3.052338 5.431842 7.083945 10.150263 2.571438 15 C 1.299385 4.923786 6.531613 8.897420 2.578285 16 C 5.542028 4.366608 4.756832 12.965202 2.585053 17 C 5.535395 3.761376 4.791478 12.275857 2.560701 18 C 1.384862 6.018366 7.780199 6.883333 4.473255 19 C 6.877582 5.296717 5.320524 14.269831 3.879489 20 C 6.872970 4.795296 5.348020 13.636248 3.858544 21 C 6.062835 2.209480 1.327390 12.253504 3.631858 22 C 2.320989 6.534474 8.003324 7.794070 4.859473 23 C 7.428684 5.449853 5.573819 14.551587 4.346507 24 C 2.463624 6.712780 8.604517 5.409168 5.577999 25 C 6.407383 1.327100 1.358887 11.690052 4.164530 26 C 3.757578 7.888750 9.665967 4.843261 6.869867 27 C 2.842182 6.508734 8.582761 4.845046 5.636049 28 C 4.894901 8.737384 10.579190 3.518534 7.968339 29 C 4.230364 7.509407 9.595652 3.519805 6.928339 30 C 5.091599 8.574030 10.553402 2.596101 8.001149 31 C 6.489374 9.699626 11.681747 1.164300 9.319485 32 H 3.335307 5.007482 6.147311 10.969323 2.149787 33 H 2.954860 2.747150 4.171034 9.460788 2.167193 34 H 4.071735 3.319041 3.932014 11.129065 2.198839 35 H 2.832326 5.337330 7.227792 9.374567 2.850932 36 H 4.089658 5.568227 7.052727 11.118629 2.786810 37 H 3.282844 6.432812 8.040507 10.195730 3.518796 38 H 3.799954 1.948110 4.086224 9.730955 1.947661 39 H 5.317246 3.601057 5.013467 11.584354 2.724066 40 H 7.604134 6.131069 5.876729 15.103523 4.740570 41 H 7.618970 5.368599 5.931948 14.054393 4.728571 42 H 6.416609 3.239047 2.154324 12.866608 4.036930 43 H 3.364105 7.402393 8.755219 7.763295 5.881869 44 H 7.111760 2.106054 2.154017 11.840945 5.001444 45 H 4.120445 8.304435 9.924017 5.643230 7.163658 46 H 2.461984 5.772895 7.932919 5.662164 4.855631 47 H 5.860665 9.683436 11.446554 3.500689 8.946784 48 H 4.857815 7.640803 9.788735 3.503049 7.250897 11 12 13 14 15 11 C 0.000000 12 C 2.561782 0.000000 13 C 2.542435 2.545354 0.000000 14 C 1.539862 3.929677 3.093221 0.000000 15 C 1.512425 2.930424 3.899705 2.498722 0.000000 16 C 3.173107 3.119458 1.398359 3.839673 4.510650 17 C 3.592560 3.657947 1.400542 3.657821 4.951367 18 C 3.694360 4.477812 5.949697 4.304649 2.232245 19 C 4.456331 4.424553 2.458199 4.861952 5.850860 20 C 4.768136 4.825554 2.447593 4.712802 6.204438 21 C 4.944442 2.547286 3.671473 6.174215 5.471560 22 C 3.934304 4.637346 6.241541 4.770083 2.452503 23 C 5.093027 5.108997 2.804031 5.205565 6.557888 24 C 4.961155 5.588594 7.084291 5.363757 3.597425 25 C 5.687349 3.497876 4.295867 6.630588 6.185401 26 C 6.196596 6.729469 8.383119 6.643188 4.749295 27 C 5.241694 5.833480 7.097367 5.413712 4.135549 28 C 7.390075 7.853712 9.487284 7.722981 5.998719 29 C 6.606706 7.098223 8.367932 6.690046 5.523999 30 C 7.574012 8.022308 9.488237 7.750623 6.330382 31 C 8.951042 9.343459 10.788599 9.060532 7.743704 32 H 1.093223 2.831822 2.644721 2.154758 2.110834 33 H 2.803311 1.091839 3.480408 4.165791 2.591038 34 H 2.784533 1.089134 2.836564 4.261308 3.154243 35 H 2.175357 4.212508 3.564754 1.090609 2.761862 36 H 2.180692 4.266415 2.721805 1.092657 3.453959 37 H 2.170945 4.725007 4.033951 1.093282 2.723052 38 H 3.238605 2.426082 2.755938 3.804940 3.775030 39 H 3.785740 3.891685 2.134469 3.675616 4.984837 40 H 5.163506 5.107409 3.433465 5.634107 6.486135 41 H 5.652866 5.732689 3.432486 5.421224 7.064194 42 H 5.135214 2.885540 3.970475 6.450128 5.657654 43 H 4.968324 5.523160 7.245999 5.806215 3.512098 44 H 6.536764 4.481813 5.098292 7.349950 7.022681 45 H 6.384661 6.909927 8.652168 6.948542 4.881204 46 H 4.589025 5.235300 6.253397 4.655136 3.727491 47 H 8.329431 8.755442 10.470518 8.697218 6.895287 48 H 7.067066 7.524678 8.613736 7.018392 6.152142 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676977 6.869818 0.000000 19 C 1.387682 2.790958 8.038865 0.000000 20 C 2.762164 1.394847 8.205324 2.430286 0.000000 21 C 3.822153 4.350133 6.853282 4.589104 5.043061 22 C 6.700112 7.350912 1.374849 8.051860 8.615007 23 C 2.371367 2.391879 8.694346 1.389683 1.388717 24 C 7.950883 7.849809 1.474354 9.306376 9.220920 25 C 4.969928 4.411365 7.278380 5.654753 5.155493 26 C 9.167206 9.211479 2.517539 10.536260 10.579040 27 C 8.151341 7.631269 2.490723 9.459234 9.007139 28 C 10.363801 10.207262 3.789966 11.726310 11.588818 29 C 9.473497 8.800974 3.772916 10.765012 10.167532 30 C 10.509287 10.031089 4.287254 11.838386 11.409878 31 C 11.856295 11.250282 5.719039 13.171499 12.620136 32 H 2.750381 3.869538 4.322498 3.982238 4.837557 33 H 4.150557 4.513099 3.648248 5.486009 5.770833 34 H 2.900306 4.132957 4.820087 4.177285 5.127375 35 H 4.573742 3.871097 4.127684 5.596063 5.022044 36 H 3.376750 3.034918 5.371945 4.162372 3.877231 37 H 4.553351 4.659777 4.313993 5.517949 5.605483 38 H 4.047753 2.927414 4.968242 5.108904 4.252186 39 H 3.356548 1.083095 6.671478 3.874007 2.149850 40 H 2.155582 3.873889 8.683693 1.082990 3.416226 41 H 3.845892 2.168228 8.978045 3.405370 1.083817 42 H 3.746138 4.831285 7.128693 4.438594 5.401588 43 H 7.621622 8.392510 2.219208 8.961510 9.642716 44 H 5.860634 4.971424 7.982063 6.445400 5.626101 45 H 9.291738 9.603227 2.749710 10.662084 10.944135 46 H 7.391074 6.673877 2.679394 8.654948 8.038745 47 H 11.294128 11.236369 4.664230 12.664959 12.616424 48 H 9.810375 8.880579 4.639720 11.048450 10.215369 21 22 23 24 25 21 C 0.000000 22 C 6.938445 0.000000 23 C 5.125418 8.896635 0.000000 24 C 7.826143 2.545041 9.850032 0.000000 25 C 2.098228 7.726182 5.711150 7.946334 0.000000 26 C 8.876666 3.036107 11.154874 1.407040 9.068526 27 C 7.970350 3.786796 9.812059 1.406511 7.732323 28 C 9.902369 4.422359 12.261771 2.431940 9.877650 29 C 9.095828 4.971160 11.048876 2.432232 8.661788 30 C 10.008636 5.234670 12.221449 2.813069 9.698540 31 C 11.227991 6.642768 13.494422 4.244869 10.765017 32 H 4.988950 4.227920 4.856506 5.705307 6.083814 33 H 3.207180 3.877889 6.150871 4.662690 3.883660 34 H 2.656017 4.667459 5.117840 6.073781 4.152356 35 H 6.451344 4.888637 5.755911 4.936853 6.578949 36 H 6.207281 5.794779 4.347681 6.428758 6.650282 37 H 7.053632 4.630124 5.960546 5.385050 7.645931 38 H 3.705014 5.724097 5.157435 5.647246 3.173848 39 H 4.724326 7.342587 3.377074 7.482762 4.341606 40 H 5.101170 8.545396 2.165096 10.015473 6.402150 41 H 5.823427 9.489793 2.146708 9.898651 5.620622 42 H 1.080746 7.007613 5.208291 8.218570 3.157077 43 H 7.685763 1.079840 9.869356 2.952366 8.541522 44 H 3.142939 8.543728 6.313424 8.507640 1.081138 45 H 9.043086 2.738533 11.398126 2.167463 9.462396 46 H 7.363584 4.052737 8.909861 2.149940 7.019471 47 H 10.757175 5.080957 13.250852 3.414214 10.792403 48 H 9.409032 5.912271 11.200880 3.414669 8.745872 26 27 28 29 30 26 C 0.000000 27 C 2.418977 0.000000 28 C 1.387623 2.794182 0.000000 29 C 2.794165 1.388670 2.430967 0.000000 30 C 2.418802 2.418695 1.406519 1.405271 0.000000 31 C 3.727573 3.728588 2.459456 2.459781 1.431801 32 H 6.831220 6.159126 8.101280 7.541264 8.419551 33 H 5.749999 4.961701 6.847663 6.198291 7.048155 34 H 7.108369 6.523199 8.323532 7.828326 8.649375 35 H 6.276290 4.732693 7.221625 5.922970 7.076979 36 H 7.725130 6.404241 8.789790 7.649535 8.764009 37 H 6.546768 5.587330 7.651497 6.844997 7.788733 38 H 6.977161 5.289399 7.827032 6.361548 7.565378 39 H 8.873946 7.084957 9.762131 8.162177 9.451963 40 H 11.186226 10.277473 12.425296 11.610761 12.627748 41 H 11.281983 9.555603 12.219879 10.639138 11.934067 42 H 9.201243 8.524716 10.307913 9.706950 10.545458 43 H 2.926160 4.330488 4.265355 5.333102 5.313322 44 H 9.626978 8.143198 10.322698 8.948700 10.016911 45 H 1.084483 3.408626 2.132191 3.878547 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148643 3.878583 1.084408 3.413461 2.161633 48 H 3.878689 2.149893 3.413605 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822729 0.000000 33 H 8.365177 3.259982 0.000000 34 H 10.009663 2.627323 1.778499 0.000000 35 H 8.322278 3.063815 4.282745 4.771181 0.000000 36 H 10.047755 2.501521 4.734905 4.552847 1.775546 37 H 9.103250 2.479564 4.867842 4.902581 1.773849 38 H 8.730614 4.050846 2.616169 3.474965 3.507074 39 H 10.602288 4.330194 4.555173 4.593673 3.572343 40 H 13.987703 4.506195 6.160525 4.657183 6.463540 41 H 13.082078 5.816819 6.625804 6.126922 5.584654 42 H 11.811471 4.952618 3.589997 2.556999 6.883582 43 H 6.650953 5.161251 4.727506 5.458253 5.940995 44 H 10.984466 7.016908 4.779898 5.204897 7.179384 45 H 4.589695 6.865039 5.948906 7.128028 6.740687 46 H 4.605093 5.592472 4.482748 6.021800 3.874643 47 H 2.681210 8.978935 7.731513 9.160141 8.241057 48 H 2.681861 8.068066 6.689233 8.349660 6.136938 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012550 4.838577 0.000000 39 H 3.191713 4.734042 2.439365 0.000000 40 H 4.962364 6.160046 6.086260 4.956909 0.000000 41 H 4.547445 6.313543 4.800139 2.500445 4.304038 42 H 6.468493 7.229117 4.533199 5.382666 4.734306 43 H 6.825678 5.583999 6.724888 8.405603 9.386896 44 H 7.340956 8.396278 3.700813 4.738019 7.227841 45 H 8.034521 6.758912 7.502993 9.377168 11.223008 46 H 5.574896 4.973840 4.384865 6.070968 9.526129 47 H 9.775098 8.565849 8.854824 10.818006 13.325731 48 H 7.895022 7.256775 6.444939 8.135521 11.952532 41 42 43 44 45 41 H 0.000000 42 H 6.271170 0.000000 43 H 10.536415 7.683506 0.000000 44 H 5.906532 4.172843 9.360536 0.000000 45 H 11.717896 9.245314 2.262604 10.103117 0.000000 46 H 8.540538 7.981728 4.803114 7.406718 4.302075 47 H 13.269271 11.115436 4.713020 11.243641 2.454194 48 H 10.583661 10.109719 6.354564 8.913536 4.963048 46 47 48 46 H 0.000000 47 H 4.961742 0.000000 48 H 2.479754 4.309452 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691654 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0460318424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= -0.000001 -0.000003 0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2534 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2932 1155. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 Conv=0.99D-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 0.000000450 -0.000001840 -0.000001509 2 9 0.000000630 -0.000002232 -0.000000464 3 9 -0.000000210 0.000000415 -0.000000186 4 8 -0.000000405 0.000001912 0.000000836 5 7 0.000000422 -0.000001101 0.000002817 6 7 -0.000000223 0.000000430 -0.000000809 7 7 -0.000001576 0.000000007 0.000003637 8 7 -0.000000219 -0.000001134 0.000004174 9 7 -0.000000866 0.000002576 0.000000102 10 6 -0.000000500 -0.000000338 0.000000010 11 6 0.000000469 -0.000000378 -0.000001514 12 6 -0.000000152 -0.000001341 0.000000875 13 6 0.000000137 0.000000120 0.000000415 14 6 0.000000057 0.000001138 -0.000002079 15 6 0.000000602 -0.000001547 -0.000001661 16 6 0.000000658 -0.000000625 -0.000000446 17 6 -0.000000123 0.000001282 0.000000316 18 6 0.000000660 -0.000000717 -0.000001153 19 6 -0.000000468 -0.000000952 -0.000000867 20 6 -0.000000258 0.000001493 0.000000162 21 6 -0.000000125 -0.000002528 0.000002968 22 6 0.000000269 -0.000002420 -0.000001886 23 6 0.000000252 0.000000331 0.000000535 24 6 0.000000029 0.000000042 -0.000001032 25 6 0.000000094 0.000000549 0.000003005 26 6 0.000000148 -0.000000481 -0.000001492 27 6 -0.000000074 0.000001224 -0.000000222 28 6 -0.000000208 0.000000148 -0.000001331 29 6 -0.000000158 0.000001964 -0.000000188 30 6 -0.000000295 0.000001345 -0.000000275 31 6 0.000000651 0.000002333 -0.000000519 32 1 0.000000363 -0.000001368 -0.000001427 33 1 0.000000049 -0.000001225 0.000000979 34 1 0.000000077 -0.000002279 0.000000977 35 1 0.000000027 0.000001572 -0.000001968 36 1 0.000000070 0.000001057 -0.000002450 37 1 0.000000425 0.000000451 -0.000003349 38 1 -0.000000001 0.000001144 0.000001238 39 1 -0.000000438 0.000002077 0.000000411 40 1 0.000000418 -0.000001707 -0.000000490 41 1 -0.000000290 0.000002377 0.000000491 42 1 -0.000000032 -0.000002761 0.000002976 43 1 0.000000577 -0.000002774 -0.000001677 44 1 -0.000000879 0.000001016 0.000004911 45 1 0.000000422 -0.000001696 -0.000001308 46 1 -0.000000302 0.000001798 -0.000000508 47 1 0.000000219 -0.000000408 -0.000001045 48 1 -0.000000376 0.000003051 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001150 RMS 0.000000216 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= 2.22D-10 DEPred=-1.50D-10 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.27D-04 DXMaxT set to 1.74D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00065 0.00241 0.00325 0.00475 0.00556 Eigenvalues --- 0.00731 0.00964 0.01350 0.01355 0.01473 Eigenvalues --- 0.01741 0.01791 0.01874 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02103 0.02121 0.02128 Eigenvalues --- 0.02130 0.02148 0.02162 0.02166 0.02191 Eigenvalues --- 0.02199 0.02227 0.02234 0.02253 0.02387 Eigenvalues --- 0.02445 0.02515 0.02919 0.03766 0.04745 Eigenvalues --- 0.04864 0.04910 0.05393 0.05508 0.05626 Eigenvalues --- 0.05678 0.05833 0.05896 0.06430 0.07201 Eigenvalues --- 0.07965 0.08268 0.08444 0.09439 0.12520 Eigenvalues --- 0.14425 0.15284 0.15419 0.15976 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16031 0.16082 0.16138 0.16239 0.17360 Eigenvalues --- 0.18026 0.19024 0.19957 0.20433 0.21931 Eigenvalues --- 0.22409 0.22746 0.22914 0.23875 0.23934 Eigenvalues --- 0.24324 0.24388 0.24875 0.24998 0.25036 Eigenvalues --- 0.25242 0.25480 0.25748 0.26025 0.26171 Eigenvalues --- 0.26661 0.27711 0.28578 0.29478 0.29927 Eigenvalues --- 0.31323 0.31733 0.33660 0.34327 0.34450 Eigenvalues --- 0.34538 0.34666 0.34704 0.34835 0.35116 Eigenvalues --- 0.35353 0.35436 0.35443 0.35530 0.35558 Eigenvalues --- 0.35636 0.35695 0.35716 0.35909 0.36082 Eigenvalues --- 0.36901 0.40844 0.41103 0.41192 0.41767 Eigenvalues --- 0.42020 0.42651 0.44031 0.44462 0.45300 Eigenvalues --- 0.45668 0.46140 0.46480 0.46998 0.47149 Eigenvalues --- 0.47676 0.48008 0.48278 0.49687 0.50157 Eigenvalues --- 0.51318 0.53058 0.53737 0.54955 0.60060 Eigenvalues --- 0.62406 0.63687 1.25848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.44915541D-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= 6.50750123D-04 Quartic linear search produced a step of -0.85513. Iteration 1 RMS(Cart)= 0.00025616 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 -0.00000 0.00000 0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 0.00000 3.25888 R3 2.57410 0.00000 -0.00000 0.00000 0.00000 2.57410 R4 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 -0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 -0.00001 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 0.00000 2.75547 R9 2.54645 -0.00000 -0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 -0.00000 0.00000 0.00000 2.45548 R11 2.61701 -0.00000 -0.00000 0.00000 -0.00000 2.61701 R12 2.50786 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 0.00000 0.00000 0.00000 2.50840 R14 2.56792 0.00000 -0.00000 0.00000 0.00000 2.56793 R15 2.20021 -0.00000 -0.00000 0.00000 0.00000 2.20021 R16 2.97133 0.00000 -0.00000 0.00000 0.00000 2.97133 R17 2.93940 -0.00000 -0.00000 0.00000 0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 -0.00000 0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05816 0.00000 0.00000 -0.00000 -0.00000 2.05816 R24 2.64252 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 0.00000 -0.00000 0.00000 0.00000 2.64664 R26 2.06095 -0.00000 -0.00000 0.00000 0.00000 2.06095 R27 2.06482 0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 -0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 0.00000 -0.00000 0.00000 2.62234 R30 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R32 2.59809 -0.00000 0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 -0.00000 -0.00000 0.00000 -0.00000 2.62612 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 0.00000 -0.00000 0.00000 0.00000 2.62430 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65892 -0.00000 0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 -0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 -0.00000 -0.00000 0.00000 0.00000 2.62223 R44 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 0.00000 -0.00000 0.00000 0.00000 2.62421 R46 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R47 2.65793 -0.00000 0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 -0.00000 -0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 -0.00000 -0.00000 0.00000 -0.00000 1.55726 A2 1.87676 0.00000 -0.00000 0.00000 0.00000 1.87676 A3 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A4 1.90635 -0.00000 -0.00000 -0.00000 -0.00000 1.90634 A5 2.27583 0.00000 -0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 0.00000 0.00000 -0.00000 -0.00000 1.96332 A7 1.79246 0.00000 -0.00000 0.00000 0.00000 1.79246 A8 1.79271 0.00000 0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 0.00000 -0.00000 0.00000 0.00000 1.87047 A10 1.90415 -0.00000 -0.00000 0.00000 0.00000 1.90415 A11 1.93090 0.00000 0.00000 -0.00000 0.00000 1.93090 A12 1.91942 0.00000 -0.00000 -0.00000 -0.00000 1.91941 A13 1.90960 -0.00000 0.00000 -0.00000 0.00000 1.90960 A14 1.92845 -0.00000 -0.00000 0.00000 0.00000 1.92845 A15 1.94472 -0.00000 -0.00000 0.00001 0.00001 1.94473 A16 1.97895 0.00000 0.00000 -0.00001 -0.00001 1.97895 A17 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A18 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A19 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A20 1.86947 -0.00000 -0.00000 0.00000 0.00000 1.86947 A21 1.95467 -0.00000 -0.00000 0.00000 0.00000 1.95467 A22 1.88962 0.00000 0.00000 0.00000 0.00000 1.88963 A23 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A24 1.89597 0.00000 0.00000 -0.00000 -0.00000 1.89597 A25 1.94205 0.00000 -0.00000 0.00000 0.00000 1.94206 A26 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14622 -0.00000 -0.00000 0.00001 0.00000 2.14623 A28 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A29 2.02756 0.00000 0.00000 -0.00000 -0.00000 2.02756 A30 1.92710 0.00000 -0.00000 0.00000 0.00000 1.92710 A31 1.93236 0.00000 -0.00000 0.00000 0.00000 1.93236 A32 1.91828 0.00000 0.00000 -0.00000 -0.00000 1.91828 A33 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A34 1.89597 -0.00000 0.00000 -0.00000 -0.00000 1.89597 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.97861 0.00000 0.00000 -0.00000 0.00000 1.97861 A37 2.10671 -0.00000 -0.00000 0.00000 0.00000 2.10671 A38 2.19728 -0.00000 0.00000 -0.00000 -0.00000 2.19727 A39 2.08117 -0.00000 0.00000 -0.00000 -0.00000 2.08117 A40 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 A41 2.16156 0.00000 -0.00000 0.00000 0.00000 2.16156 A42 2.13328 -0.00000 -0.00000 0.00000 0.00000 2.13328 A43 2.05839 0.00000 -0.00000 0.00000 0.00000 2.05839 A44 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A45 1.99835 -0.00000 -0.00000 0.00000 0.00000 1.99835 A46 2.07642 -0.00000 -0.00000 0.00000 0.00000 2.07642 A47 2.20842 0.00000 0.00000 -0.00000 -0.00000 2.20841 A48 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 A49 2.11183 -0.00000 -0.00000 0.00000 0.00000 2.11183 A50 2.12480 0.00000 0.00000 -0.00000 -0.00000 2.12480 A51 2.06774 0.00000 -0.00000 0.00000 0.00000 2.06774 A52 2.12103 -0.00000 0.00000 -0.00000 -0.00000 2.12103 A53 2.09441 0.00000 -0.00000 0.00000 0.00000 2.09441 A54 1.92966 -0.00000 -0.00000 0.00000 0.00000 1.92966 A55 2.14372 0.00000 0.00000 -0.00001 -0.00000 2.14371 A56 2.20979 0.00000 -0.00000 0.00000 0.00000 2.20980 A57 1.92721 0.00000 -0.00000 -0.00000 -0.00000 1.92721 A58 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A59 2.25148 -0.00000 -0.00000 -0.00000 -0.00000 2.25148 A60 2.06886 0.00000 -0.00000 0.00000 0.00000 2.06887 A61 2.08466 -0.00000 -0.00000 0.00000 0.00000 2.08466 A62 2.12966 0.00000 0.00000 -0.00000 -0.00000 2.12966 A63 2.12530 0.00000 -0.00000 -0.00000 -0.00000 2.12530 A64 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A65 2.06960 -0.00000 0.00000 0.00000 0.00000 2.06960 A66 2.00357 -0.00000 -0.00000 0.00000 -0.00000 2.00357 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15655 0.00000 0.00000 -0.00000 -0.00000 2.15655 A69 2.11122 0.00000 -0.00000 -0.00000 -0.00000 2.11122 A70 2.10051 0.00000 -0.00000 -0.00001 -0.00001 2.10050 A71 2.07144 -0.00000 0.00000 0.00001 0.00001 2.07145 A72 2.11100 0.00000 -0.00000 -0.00000 -0.00000 2.11100 A73 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09773 A75 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A76 2.09842 -0.00000 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-3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D119 3.13875 -0.00000 -0.00000 -0.00002 -0.00002 3.13873 D120 -0.00208 -0.00000 -0.00000 -0.00001 -0.00001 -0.00210 D121 0.00099 -0.00000 0.00000 0.00001 0.00001 0.00100 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 0.00001 0.00001 -3.14155 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001613 0.000006 NO RMS Displacement 0.000256 0.000004 NO Predicted change in Energy=-3.919997D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760235 -1.786825 2.573324 2 9 0 -3.575408 -1.121568 1.750309 3 9 0 -7.051954 -1.123974 -1.408157 4 8 0 -0.882036 0.264000 -1.287015 5 7 0 -2.113422 2.063906 0.703563 6 7 0 1.549347 -1.024327 0.243284 7 7 0 -1.792731 2.767574 -0.418371 8 7 0 -3.440389 3.816884 0.723813 9 7 0 8.659319 1.015560 -1.650590 10 6 0 -1.571352 -0.221122 -0.150423 11 6 0 -0.894231 -1.580150 0.258068 12 6 0 -1.434215 0.809656 1.006368 13 6 0 -3.057827 -0.467799 -0.480513 14 6 0 -0.816780 -2.550870 -0.934777 15 6 0 0.477711 -1.407009 0.870624 16 6 0 -3.986676 -0.901708 0.470469 17 6 0 -3.548399 -0.268731 -1.777135 18 6 0 2.663063 -0.995884 1.065884 19 6 0 -5.327253 -1.129538 0.193685 20 6 0 -4.886427 -0.483721 -2.107375 21 6 0 -3.096520 2.706297 1.364371 22 6 0 2.422546 -1.378057 2.364462 23 6 0 -5.754011 -0.910697 -1.110617 24 6 0 3.957325 -0.572011 0.501143 25 6 0 -2.619563 3.803927 -0.359078 26 6 0 5.141486 -0.599047 1.260609 27 6 0 4.022505 -0.125910 -0.831154 28 6 0 6.350027 -0.192215 0.713419 29 6 0 5.226548 0.282847 -1.389370 30 6 0 6.401896 0.253364 -0.619646 31 6 0 7.646778 0.673616 -1.188604 32 1 0 -1.536117 -2.020227 1.025826 33 1 0 -0.374433 1.022741 1.159886 34 1 0 -1.861018 0.424543 1.931430 35 1 0 -0.164960 -2.148423 -1.711046 36 1 0 -1.808838 -2.720380 -1.360200 37 1 0 -0.415546 -3.513294 -0.606117 38 1 0 -1.064879 1.222615 -1.355616 39 1 0 -2.850865 0.056511 -2.539210 40 1 0 -6.007491 -1.463941 0.967195 41 1 0 -5.253878 -0.326211 -3.114763 42 1 0 -3.517379 2.339312 2.289688 43 1 0 3.111614 -1.439009 3.193634 44 1 0 -2.622584 4.571387 -1.120561 45 1 0 5.125548 -0.944885 2.288347 46 1 0 3.113643 -0.103563 -1.420054 47 1 0 7.255644 -0.218734 1.309316 48 1 0 5.263545 0.625905 -2.417545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462927 0.000000 3 F 8.793284 4.697050 0.000000 4 O 4.669599 4.289450 6.325269 0.000000 5 N 5.155777 3.657912 6.245881 2.952689 0.000000 6 N 2.575498 5.342630 8.758970 3.148527 4.812994 7 N 6.017510 4.796513 6.616891 2.802105 1.362619 8 N 7.243445 5.045814 6.480800 4.817840 2.198678 9 N 9.385645 12.877188 15.858135 9.577812 11.076688 10 C 3.912355 2.905138 5.695088 1.415040 2.498896 11 C 2.853136 3.102546 6.395463 2.405892 3.868338 12 C 3.743351 2.977882 6.413099 2.421208 1.458134 13 C 5.063926 2.381569 4.152606 2.433113 2.950163 14 C 3.921417 4.106412 6.413854 2.837574 5.065728 15 C 1.767277 4.157294 7.872026 3.049031 4.334643 16 C 5.266745 1.362157 3.602022 3.753187 3.515434 17 C 6.308362 3.629176 3.625255 2.762881 3.695162 18 C 2.553178 6.277161 10.025908 4.437473 5.684048 19 C 6.569035 2.343524 2.353831 4.888187 4.559251 20 C 7.449283 4.123996 2.363966 4.155385 4.699078 21 C 6.043531 3.876962 6.164685 4.230674 1.347522 22 C 1.724528 6.034768 10.201145 5.191329 5.931332 23 C 7.534880 3.602176 1.348582 5.014695 5.039186 24 C 3.998886 7.655357 11.187239 5.226456 6.621405 25 C 7.160902 5.442762 6.710503 4.051068 2.100728 26 C 4.725400 8.746261 12.493112 6.596823 7.748246 27 C 4.999152 8.086010 11.134303 4.941089 6.693299 28 C 6.103098 10.022629 13.600821 7.517487 8.759004 29 C 6.319370 9.450100 12.358847 6.109471 7.837582 30 C 6.796012 10.346677 13.547136 7.314449 8.805657 31 C 8.223767 11.738711 14.809870 8.539212 10.038661 32 H 2.778931 2.343325 6.095244 3.315832 4.137302 33 H 3.343492 3.897807 7.469439 2.611642 2.077580 34 H 3.489003 2.315686 6.363691 3.367872 2.063704 35 H 4.398019 4.966545 6.969356 2.552212 5.231688 36 H 4.790018 3.918193 5.480974 3.125834 5.219318 37 H 3.804208 4.610621 7.098876 3.866418 5.975216 38 H 5.274878 4.630844 6.430731 0.978305 2.459153 39 H 6.525024 4.506973 4.507990 2.342505 3.884460 40 H 6.963190 2.577889 2.617016 5.859823 5.261081 41 H 8.405788 5.207569 2.604229 4.775145 5.491333 42 H 5.950078 3.503140 6.177509 4.903545 2.136056 43 H 2.456572 6.848373 11.161265 6.239046 6.765491 44 H 8.094140 6.446666 7.220745 4.648741 3.142314 45 H 4.454889 8.719365 12.727441 7.094765 7.997940 46 H 4.931427 7.472010 10.216689 4.014755 6.043995 47 H 6.800512 10.877558 14.591486 8.555455 9.662131 48 H 7.142118 9.927324 12.480082 6.259173 8.138108 6 7 8 9 10 6 N 0.000000 7 N 5.097626 0.000000 8 N 6.968909 2.262833 0.000000 9 N 7.635417 10.669267 12.644688 0.000000 10 C 3.246368 3.008838 4.534653 10.413765 0.000000 11 C 2.506039 4.490833 5.985634 10.082212 1.572360 12 C 3.584332 2.447827 3.626016 10.439409 1.555466 13 C 4.696771 3.474474 4.467131 11.868485 1.542536 14 C 3.052330 5.431851 7.083964 10.150283 2.571443 15 C 1.299386 4.923775 6.531624 8.897419 2.578279 16 C 5.542040 4.366585 4.756861 12.965184 2.585052 17 C 5.535344 3.761351 4.791520 12.275740 2.560698 18 C 1.384862 6.018366 7.780223 6.883330 4.473246 19 C 6.877584 5.296692 5.320563 14.269793 3.879488 20 C 6.872921 4.795270 5.348070 13.636119 3.858542 21 C 6.062876 2.209478 1.327390 12.253502 3.631876 22 C 2.320991 6.534446 8.003321 7.794060 4.859462 23 C 7.428660 5.449828 5.573868 14.551498 4.346507 24 C 2.463623 6.712785 8.604543 5.409166 5.577986 25 C 6.407393 1.327100 1.358887 11.690003 4.164529 26 C 3.757563 7.889011 9.666291 4.843261 6.869937 27 C 2.842197 6.508426 8.582443 4.845046 5.635929 28 C 4.894892 8.737609 10.579472 3.518535 7.968394 29 C 4.230374 7.509126 9.595350 3.519804 6.928233 30 C 5.091599 8.574012 10.553394 2.596102 8.001125 31 C 6.489374 9.699600 11.681727 1.164300 9.319458 32 H 3.335307 5.007454 6.147302 10.969325 2.149786 33 H 2.954923 2.747164 4.171029 9.460840 2.167192 34 H 4.071811 3.319040 3.932014 11.129135 2.198841 35 H 2.832286 5.337385 7.227853 9.374557 2.850960 36 H 4.089641 5.568208 7.052722 11.118627 2.786799 37 H 3.282871 6.432822 8.040517 10.195813 3.518799 38 H 3.799922 1.948101 4.086234 9.730873 1.947660 39 H 5.317175 3.601037 5.013508 11.584203 2.724066 40 H 7.604151 6.131045 5.876765 15.103511 4.740570 41 H 7.618905 5.368573 5.932002 14.054223 4.728567 42 H 6.416661 3.239044 2.154325 12.866627 4.036952 43 H 3.364106 7.402333 8.755180 7.763276 5.881848 44 H 7.111757 2.106055 2.154018 11.840869 5.001439 45 H 4.120414 8.304894 9.924590 5.643235 7.163791 46 H 2.462016 5.772287 7.932301 5.662164 4.855405 47 H 5.860651 9.683802 11.447014 3.500690 8.946882 48 H 4.857833 7.640319 9.788204 3.503046 7.250732 11 12 13 14 15 11 C 0.000000 12 C 2.561779 0.000000 13 C 2.542435 2.545353 0.000000 14 C 1.539861 3.929683 3.093192 0.000000 15 C 1.512424 2.930442 3.899707 2.498719 0.000000 16 C 3.173109 3.119457 1.398358 3.839622 4.510677 17 C 3.592559 3.657948 1.400542 3.657796 4.951350 18 C 3.694357 4.477857 5.949689 4.304640 2.232244 19 C 4.456331 4.424553 2.458198 4.861891 5.850884 20 C 4.768135 4.825556 2.447593 4.712762 6.204428 21 C 4.944453 2.547287 3.671509 6.174229 5.471581 22 C 3.934304 4.637362 6.241550 4.770084 2.452504 23 C 5.093027 5.108999 2.804032 5.205510 6.557896 24 C 4.961151 5.588646 7.084269 5.363751 3.597423 25 C 5.687348 3.497877 4.295865 6.630603 6.185396 26 C 6.196575 6.729706 8.383166 6.643062 4.749283 27 C 5.241709 5.833315 7.097248 5.413857 4.135556 28 C 7.390059 7.853916 9.487314 7.722883 5.998711 29 C 6.606719 7.098088 8.367816 6.690173 5.524005 30 C 7.574010 8.022346 9.488192 7.750633 6.330380 31 C 8.951042 9.343492 10.788549 9.060549 7.743703 32 H 1.093223 2.831784 2.644748 2.154760 2.110835 33 H 2.803303 1.091839 3.480406 4.165811 2.591043 34 H 2.784531 1.089134 2.836564 4.261297 3.154289 35 H 2.175357 4.212550 3.564743 1.090609 2.761837 36 H 2.180693 4.266397 2.721754 1.092657 3.453958 37 H 2.170945 4.725007 4.033915 1.093282 2.723070 38 H 3.238609 2.426090 2.755929 3.804977 3.775003 39 H 3.785742 3.891689 2.134471 3.675615 4.984805 40 H 5.163506 5.107409 3.433464 5.634039 6.486171 41 H 5.652864 5.732690 3.432486 5.421189 7.064173 42 H 5.135228 2.885538 3.970526 6.450139 5.657685 43 H 4.968326 5.523151 7.246006 5.806228 3.512100 44 H 6.536760 4.481814 5.098283 7.349965 7.022668 45 H 6.384617 6.910310 8.652273 6.948307 4.881177 46 H 4.589058 5.234931 6.253195 4.655430 3.727508 47 H 8.329408 8.755742 10.470587 8.697059 6.895275 48 H 7.067092 7.524423 8.613565 7.018607 6.152154 16 17 18 19 20 16 C 0.000000 17 C 2.375809 0.000000 18 C 6.677007 6.869772 0.000000 19 C 1.387682 2.790957 8.038890 0.000000 20 C 2.762163 1.394847 8.205284 2.430285 0.000000 21 C 3.822190 4.350179 6.853322 4.589151 5.043115 22 C 6.700169 7.350893 1.374848 8.051921 8.615002 23 C 2.371368 2.391880 8.694339 1.389683 1.388717 24 C 7.950899 7.849741 1.474353 9.306383 9.220853 25 C 4.969924 4.411368 7.278381 5.654751 5.155496 26 C 9.167294 9.211467 2.517535 10.536331 10.579021 27 C 8.151262 7.631112 2.490721 9.459151 9.006989 28 C 10.363872 10.207231 3.789963 11.726362 11.588777 29 C 9.473419 8.800812 3.772914 10.764925 10.167371 30 C 10.509281 10.030989 4.287250 11.838365 11.409771 31 C 11.856282 11.250172 5.719035 13.171468 12.620016 32 H 2.750409 3.869575 4.322498 3.982274 4.837601 33 H 4.150555 4.513099 3.648295 5.486008 5.770834 34 H 2.900306 4.132958 4.820175 4.177286 5.127377 35 H 4.573710 3.871081 4.127638 5.596017 5.022008 36 H 3.376670 3.034879 5.371933 4.162281 3.877173 37 H 4.553284 4.659747 4.314020 5.517867 5.605433 38 H 4.047744 2.927399 4.968194 5.108894 4.252171 39 H 3.356548 1.083095 6.671405 3.874006 2.149848 40 H 2.155582 3.873888 8.683739 1.082989 3.416226 41 H 3.845891 2.168227 8.977985 3.405370 1.083817 42 H 3.746199 4.831346 7.128751 4.438670 5.401664 43 H 7.621683 8.392489 2.219207 8.961582 9.642714 44 H 5.860621 4.971415 7.982049 6.445387 5.626091 45 H 9.291888 9.603265 2.749700 10.662212 10.944163 46 H 7.390916 6.673649 2.679393 8.654797 8.038536 47 H 11.294241 11.236371 4.664228 12.665050 12.616414 48 H 9.810241 8.880364 4.639719 11.048308 10.215156 21 22 23 24 25 21 C 0.000000 22 C 6.938460 0.000000 23 C 5.125473 8.896667 0.000000 24 C 7.826186 2.545037 9.850001 0.000000 25 C 2.098227 7.726156 5.711152 7.946337 0.000000 26 C 8.876982 3.036113 11.154896 1.407039 9.068818 27 C 7.970084 3.786780 9.811944 1.406510 7.731982 28 C 9.902644 4.422360 12.261772 2.431939 9.877901 29 C 9.095584 4.971145 11.048752 2.432231 8.661464 30 C 10.008652 5.234660 12.221381 2.813066 9.698511 31 C 11.227997 6.642758 13.494342 4.244867 10.764976 32 H 4.988938 4.227924 4.856550 5.705306 6.083796 33 H 3.207169 3.877876 6.150872 4.662757 3.883666 34 H 2.656016 4.667527 5.117843 6.073874 4.152355 35 H 6.451398 4.888601 5.755864 4.936809 6.579009 36 H 6.207273 5.794787 4.347600 6.428742 6.650270 37 H 7.053635 4.630156 5.960473 5.385088 7.645943 38 H 3.705025 5.724038 5.157422 5.647191 3.173847 39 H 4.724369 7.342537 3.377073 7.482663 4.341613 40 H 5.101214 8.545482 2.165095 10.015503 6.402147 41 H 5.823482 9.489772 2.146708 9.898558 5.620628 42 H 1.080746 7.007648 5.208374 8.218631 3.157077 43 H 7.685746 1.079841 9.869397 2.952359 8.541459 44 H 3.142938 8.543688 6.313412 8.507624 1.081138 45 H 9.043631 2.738549 11.398198 2.167459 9.462918 46 H 7.363047 4.052716 8.909686 2.149940 7.018817 47 H 10.757608 5.080964 13.250887 3.414214 10.792824 48 H 9.408592 5.912253 11.200703 3.414668 8.745313 26 27 28 29 30 26 C 0.000000 27 C 2.418978 0.000000 28 C 1.387624 2.794183 0.000000 29 C 2.794166 1.388671 2.430969 0.000000 30 C 2.418801 2.418695 1.406518 1.405271 0.000000 31 C 3.727573 3.728588 2.459455 2.459781 1.431801 32 H 6.831197 6.159146 8.101264 7.541283 8.419551 33 H 5.750279 4.961522 6.847905 6.198155 7.048213 34 H 7.108643 6.523090 8.323773 7.828242 8.649453 35 H 6.276119 4.732824 7.221484 5.923082 7.076958 36 H 7.725005 6.404352 8.789686 7.649632 8.764002 37 H 6.546610 5.587603 7.651386 6.845246 7.788800 38 H 6.977253 5.289145 7.827098 6.361317 7.565304 39 H 8.873898 7.084769 9.762063 8.161983 9.451829 40 H 11.186323 10.277412 12.425375 11.610697 12.627751 41 H 11.281929 9.555431 12.219801 10.638950 11.933926 42 H 9.201571 8.524484 10.308198 9.706738 10.545493 43 H 2.926176 4.330459 4.265359 5.333073 5.313304 44 H 9.627261 8.142823 10.322942 8.948335 10.016860 45 H 1.084483 3.408623 2.132196 3.878547 3.394303 46 H 3.397589 1.083205 3.877337 2.148167 3.403037 47 H 2.148644 3.878584 1.084407 3.413462 2.161633 48 H 3.878689 2.149894 3.413605 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822731 0.000000 33 H 8.365232 3.259928 0.000000 34 H 10.009736 2.627276 1.778498 0.000000 35 H 8.322265 3.063817 4.282804 4.771205 0.000000 36 H 10.047752 2.501542 4.734903 4.552811 1.775546 37 H 9.103327 2.479550 4.867861 4.902560 1.773848 38 H 8.730536 4.050846 2.616184 3.474971 3.507147 39 H 10.602144 4.330229 4.555176 4.593677 3.572349 40 H 13.987697 4.506227 6.160525 4.657184 6.463487 41 H 13.081921 5.816864 6.625804 6.126924 5.584618 42 H 11.811497 4.952608 3.589975 2.556994 6.883629 43 H 6.650933 5.161260 4.727458 5.458301 5.940967 44 H 10.984400 7.016891 4.779907 5.204896 7.179445 45 H 4.589699 6.864991 5.949349 7.128451 6.740410 46 H 4.605094 5.592512 4.482335 6.021510 3.874966 47 H 2.681209 8.978908 7.731860 9.160477 8.240852 48 H 2.681860 8.068099 6.688967 8.349462 6.137157 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012568 4.838617 0.000000 39 H 3.191709 4.734041 2.439352 0.000000 40 H 4.962267 6.159952 6.086251 4.956908 0.000000 41 H 4.547398 6.313498 4.800122 2.500441 4.304038 42 H 6.468483 7.229112 4.533212 5.382720 4.734383 43 H 6.825699 5.584051 6.724806 8.405548 9.386998 44 H 7.340944 8.396293 3.700807 4.738014 7.227828 45 H 8.034301 6.758577 7.503193 9.377167 11.223164 46 H 5.575135 4.974327 4.384398 6.070708 9.526000 47 H 9.774936 8.565638 8.854967 10.817968 13.325852 48 H 7.895201 7.257156 6.444587 8.135273 11.952413 41 42 43 44 45 41 H 0.000000 42 H 6.271247 0.000000 43 H 10.536396 7.683513 0.000000 44 H 5.906523 4.172843 9.360458 0.000000 45 H 11.717885 9.245871 2.262661 10.103636 0.000000 46 H 8.540317 7.981245 4.803076 7.406021 4.302072 47 H 13.269218 11.115878 4.713036 11.244063 2.454202 48 H 10.583422 10.109324 6.354527 8.912913 4.963049 46 47 48 46 H 0.000000 47 H 4.961743 0.000000 48 H 2.479756 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691620 0.0621905 0.0589818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0470904690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-105860.chk" B after Tr= 0.000000 0.000013 -0.000010 Rot= 1.000000 0.000007 0.000001 -0.000001 Ang= 0.00 deg. B after Tr= 0.000002 0.000015 -0.000013 Rot= 1.000000 0.000008 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2813 2542. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1635 726. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 5 cycles NFock= 5 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 0.000000089 -0.000001890 -0.000001837 2 9 0.000000448 -0.000002131 -0.000000390 3 9 -0.000000582 0.000000402 -0.000000259 4 8 0.000000068 0.000000790 0.000000302 5 7 -0.000000421 -0.000000549 0.000003844 6 7 -0.000000456 0.000000027 0.000000273 7 7 -0.000000859 0.000000849 0.000002176 8 7 0.000000762 -0.000002200 0.000003661 9 7 -0.000001338 0.000002422 0.000000413 10 6 -0.000000312 -0.000000657 0.000000648 11 6 0.000000202 0.000000130 -0.000001565 12 6 0.000000508 -0.000001421 0.000000439 13 6 -0.000000150 0.000000540 -0.000000485 14 6 0.000000341 0.000001123 -0.000002482 15 6 0.000001299 -0.000000932 -0.000001386 16 6 0.000000526 -0.000001085 0.000000254 17 6 -0.000000314 0.000001365 0.000000143 18 6 0.000000485 -0.000000628 -0.000001291 19 6 -0.000000803 -0.000000919 -0.000000977 20 6 -0.000000746 0.000001290 0.000000417 21 6 -0.000000573 -0.000002745 0.000003058 22 6 0.000000466 -0.000002747 -0.000001726 23 6 0.000001167 0.000000523 0.000000421 24 6 0.000000208 -0.000000058 -0.000001083 25 6 -0.000000432 0.000000846 0.000003820 26 6 0.000000579 -0.000000066 -0.000001660 27 6 -0.000000075 0.000001198 -0.000001022 28 6 -0.000001004 -0.000000122 -0.000000935 29 6 -0.000000220 0.000001751 0.000000394 30 6 -0.000000171 0.000001449 -0.000000525 31 6 0.000001082 0.000002477 -0.000000984 32 1 0.000000109 -0.000001567 -0.000001909 33 1 0.000000045 -0.000000968 0.000001020 34 1 -0.000000038 -0.000002397 0.000000946 35 1 -0.000000232 0.000001896 -0.000001945 36 1 -0.000000010 0.000000852 -0.000002377 37 1 0.000000578 0.000000552 -0.000003331 38 1 -0.000000262 0.000001492 0.000001547 39 1 -0.000000285 0.000002036 0.000000698 40 1 0.000000489 -0.000001727 -0.000000398 41 1 -0.000000384 0.000002384 0.000000489 42 1 -0.000000105 -0.000002584 0.000003156 43 1 0.000000807 -0.000002810 -0.000001776 44 1 -0.000000790 0.000000895 0.000004882 45 1 0.000000486 -0.000001619 -0.000001102 46 1 -0.000000127 0.000001823 -0.000000422 47 1 0.000000382 -0.000000388 -0.000000903 48 1 -0.000000438 0.000003098 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004882 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001504 RMS 0.000000295 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= 2.54D-10 DEPred=-3.92D-10 R=-6.48D-01 Trust test=-6.48D-01 RLast= 9.72D-04 DXMaxT set to 8.72D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00070 0.00241 0.00353 0.00470 0.00540 Eigenvalues --- 0.00737 0.00963 0.01321 0.01351 0.01473 Eigenvalues --- 0.01735 0.01742 0.01867 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02101 0.02121 0.02128 Eigenvalues --- 0.02130 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02234 0.02255 0.02387 Eigenvalues --- 0.02445 0.02485 0.02923 0.03765 0.04687 Eigenvalues --- 0.04806 0.04897 0.05368 0.05508 0.05613 Eigenvalues --- 0.05627 0.05835 0.05903 0.06451 0.07225 Eigenvalues --- 0.07946 0.08268 0.08367 0.09437 0.12443 Eigenvalues --- 0.14451 0.14973 0.15429 0.15982 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16029 0.16100 0.16138 0.16184 0.17353 Eigenvalues --- 0.18013 0.18836 0.19965 0.20469 0.21933 Eigenvalues --- 0.22387 0.22717 0.22770 0.23879 0.23911 Eigenvalues --- 0.24294 0.24404 0.24855 0.24998 0.25015 Eigenvalues --- 0.25255 0.25476 0.25754 0.26027 0.26249 Eigenvalues --- 0.26680 0.27725 0.28438 0.29222 0.30023 Eigenvalues --- 0.31244 0.31754 0.33562 0.34240 0.34445 Eigenvalues --- 0.34540 0.34658 0.34680 0.34841 0.35133 Eigenvalues --- 0.35313 0.35435 0.35444 0.35528 0.35546 Eigenvalues --- 0.35628 0.35684 0.35705 0.35915 0.36087 Eigenvalues --- 0.36592 0.40759 0.41110 0.41181 0.41728 Eigenvalues --- 0.42034 0.42625 0.44021 0.44390 0.45159 Eigenvalues --- 0.45658 0.46115 0.46451 0.46932 0.47144 Eigenvalues --- 0.47330 0.47993 0.48329 0.49555 0.50196 Eigenvalues --- 0.51309 0.53059 0.53661 0.54915 0.59868 Eigenvalues --- 0.62091 0.63166 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.86688902D-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: 0.16742 0.83258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020943 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 -0.00000 0.00000 -0.00000 3.33967 R2 3.25888 0.00000 -0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 0.00000 -0.00000 0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 -0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R10 2.45548 -0.00000 -0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 0.00000 2.50785 R13 2.50840 -0.00000 -0.00000 0.00000 0.00000 2.50840 R14 2.56793 -0.00000 -0.00000 0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 -0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 -0.00000 -0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 -0.00000 -0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 0.00000 2.90992 R20 2.85807 0.00000 0.00000 -0.00000 0.00000 2.85807 R21 2.06589 0.00000 -0.00000 0.00000 -0.00000 2.06589 R22 2.06328 0.00000 -0.00000 -0.00000 -0.00000 2.06328 R23 2.05816 0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R25 2.64664 -0.00000 -0.00000 0.00000 -0.00000 2.64664 R26 2.06095 -0.00000 -0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R28 2.06600 0.00000 -0.00000 0.00000 -0.00000 2.06600 R29 2.62234 0.00000 -0.00000 0.00000 0.00000 2.62234 R30 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R31 2.04675 -0.00000 -0.00000 0.00000 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3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 -0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D119 3.13873 0.00000 0.00002 -0.00000 0.00002 3.13875 D120 -0.00210 0.00000 0.00001 -0.00000 0.00001 -0.00209 D121 0.00100 -0.00000 -0.00001 0.00000 -0.00001 0.00099 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00073 -0.00000 0.00000 -0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001283 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-5.756751D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760210 -1.786983 2.573216 2 9 0 -3.575330 -1.121599 1.750323 3 9 0 -7.052019 -1.123899 -1.407986 4 8 0 -0.882080 0.264023 -1.287080 5 7 0 -2.113379 2.063891 0.703576 6 7 0 1.549346 -1.024320 0.243240 7 7 0 -1.792698 2.767594 -0.418342 8 7 0 -3.440374 3.816846 0.723867 9 7 0 8.659354 1.015573 -1.650489 10 6 0 -1.571355 -0.221120 -0.150472 11 6 0 -0.894229 -1.580163 0.257957 12 6 0 -1.434167 0.809634 1.006333 13 6 0 -3.057846 -0.467778 -0.480507 14 6 0 -0.816766 -2.550817 -0.934940 15 6 0 0.477706 -1.407053 0.870539 16 6 0 -3.986655 -0.901704 0.470507 17 6 0 -3.548475 -0.268674 -1.777102 18 6 0 2.663054 -0.995926 1.065854 19 6 0 -5.327247 -1.129518 0.193778 20 6 0 -4.886520 -0.483645 -2.107286 21 6 0 -3.096491 2.706246 1.364396 22 6 0 2.422525 -1.378202 2.364399 23 6 0 -5.754060 -0.910640 -1.110499 24 6 0 3.957322 -0.572020 0.501150 25 6 0 -2.619545 3.803933 -0.359022 26 6 0 5.141401 -0.598684 1.260759 27 6 0 4.022594 -0.126263 -0.831259 28 6 0 6.349950 -0.191850 0.713591 29 6 0 5.226647 0.282497 -1.389450 30 6 0 6.401914 0.253369 -0.619590 31 6 0 7.646806 0.673626 -1.188524 32 1 0 -1.536119 -2.020287 1.025685 33 1 0 -0.374377 1.022712 1.159813 34 1 0 -1.860935 0.424504 1.931404 35 1 0 -0.164979 -2.148302 -1.711202 36 1 0 -1.808828 -2.720340 -1.360352 37 1 0 -0.415490 -3.513244 -0.606341 38 1 0 -1.064895 1.222646 -1.355640 39 1 0 -2.850971 0.056582 -2.539198 40 1 0 -6.007451 -1.463935 0.967312 41 1 0 -5.254016 -0.326107 -3.114653 42 1 0 -3.517346 2.339233 2.289705 43 1 0 3.111589 -1.439247 3.193567 44 1 0 -2.622578 4.571415 -1.120483 45 1 0 5.125391 -0.944206 2.288602 46 1 0 3.113795 -0.104188 -1.420266 47 1 0 7.255501 -0.218079 1.309602 48 1 0 5.263713 0.625282 -2.417715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462824 0.000000 3 F 8.793212 4.697051 0.000000 4 O 4.669650 4.289448 6.325274 0.000000 5 N 5.155802 3.657913 6.245869 2.952683 0.000000 6 N 2.575496 5.342572 8.758993 3.148578 4.812953 7 N 6.017552 4.796530 6.616916 2.802106 1.362620 8 N 7.243472 5.045796 6.480721 4.817813 2.198676 9 N 9.385653 12.877132 15.858229 9.577884 11.076659 10 C 3.912365 2.905133 5.695088 1.415042 2.498893 11 C 2.853133 3.102537 6.395461 2.405891 3.868337 12 C 3.743371 2.977879 6.413093 2.421205 1.458134 13 C 5.063900 2.381570 4.152606 2.433115 2.950156 14 C 3.921410 4.106455 6.413910 2.837533 5.065716 15 C 1.767276 4.157236 7.872015 3.049071 4.334634 16 C 5.266672 1.362156 3.602022 3.753188 3.515429 17 C 6.308351 3.629177 3.625256 2.762888 3.695149 18 C 2.553179 6.277079 10.025912 4.437538 5.684016 19 C 6.568951 2.343524 2.353831 4.888191 4.559244 20 C 7.449252 4.123997 2.363965 4.155392 4.699064 21 C 6.043550 3.876935 6.164603 4.230650 1.347521 22 C 1.724527 6.034666 10.201105 5.191398 5.931337 23 C 7.534816 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655281 11.187268 5.226524 6.621360 25 C 7.160943 5.442768 6.710490 4.051054 2.100729 26 C 4.725403 8.746114 12.493100 6.596823 7.748005 27 C 4.999159 8.086020 11.134404 4.941248 6.693479 28 C 6.103101 10.022496 13.600830 7.517497 8.758790 29 C 6.319377 9.450104 12.358962 6.109613 7.837736 30 C 6.796019 10.346615 13.547205 7.314522 8.805622 31 C 8.223775 11.738654 14.809954 8.539285 10.038630 32 H 2.778923 2.343314 6.095197 3.315829 4.137329 33 H 3.343558 3.897803 7.469434 2.611640 2.077578 34 H 3.488982 2.315680 6.363681 3.367871 2.063706 35 H 4.398040 4.966565 6.969409 2.552141 5.231634 36 H 4.789997 3.918265 5.481053 3.125804 5.219331 37 H 3.804186 4.610685 7.098952 3.866376 5.975211 38 H 5.274921 4.630850 6.430760 0.978305 2.459143 39 H 6.525039 4.506972 4.507991 2.342511 3.884445 40 H 6.963083 2.577889 2.617019 5.859825 5.261075 41 H 8.405767 5.207569 2.604227 4.775154 5.491317 42 H 5.950086 3.503092 6.177388 4.903521 2.136057 43 H 2.456570 6.848265 11.161212 6.239128 6.765524 44 H 8.094188 6.446679 7.220749 4.648732 3.142316 45 H 4.454894 8.719161 12.727387 7.094719 7.997546 46 H 4.931436 7.472092 10.216837 4.015014 6.044388 47 H 6.800513 10.877384 14.591468 8.555432 9.661810 48 H 7.142125 9.927377 12.480243 6.259363 8.138399 6 7 8 9 10 6 N 0.000000 7 N 5.097604 0.000000 8 N 6.968873 2.262831 0.000000 9 N 7.635417 10.669263 12.644687 0.000000 10 C 3.246370 3.008847 4.534630 10.413783 0.000000 11 C 2.506041 4.490837 5.985619 10.082211 1.572359 12 C 3.584278 2.447826 3.626014 10.439362 1.555465 13 C 4.696783 3.474492 4.467084 11.868529 1.542536 14 C 3.052342 5.431834 7.083932 10.150272 2.571436 15 C 1.299385 4.923782 6.531614 8.897419 2.578285 16 C 5.542021 4.366606 4.756819 12.965190 2.585050 17 C 5.535392 3.761370 4.791451 12.275847 2.560701 18 C 1.384862 6.018359 7.780203 6.883333 4.473253 19 C 6.877576 5.296717 5.320507 14.269820 3.879487 20 C 6.872967 4.795291 5.347989 13.636240 3.858544 21 C 6.062831 2.209478 1.327390 12.253481 3.631850 22 C 2.320989 6.534476 8.003339 7.794070 4.859474 23 C 7.428680 5.449851 5.573793 14.551578 4.346506 24 C 2.463623 6.712765 8.604513 5.409169 5.577994 25 C 6.407371 1.327100 1.358887 11.690013 4.164522 26 C 3.757575 7.888786 9.666023 4.843262 6.869878 27 C 2.842184 6.508651 8.582681 4.845046 5.636022 28 C 4.894898 8.737408 10.579233 3.518536 7.968346 29 C 4.230365 7.509325 9.595571 3.519804 6.928314 30 C 5.091599 8.574002 10.553382 2.596101 8.001140 31 C 6.489374 9.699594 11.681722 1.164300 9.319475 32 H 3.335306 5.007479 6.147308 10.969322 2.149788 33 H 2.954854 2.747148 4.171039 9.460769 2.167192 34 H 4.071733 3.319042 3.932017 11.129053 2.198839 35 H 2.832329 5.337321 7.227777 9.374575 2.850930 36 H 4.089661 5.568219 7.052709 11.118636 2.786809 37 H 3.282852 6.432805 8.040497 10.195746 3.518796 38 H 3.799938 1.948098 4.086211 9.730922 1.947664 39 H 5.317245 3.601049 5.013439 11.584345 2.724068 40 H 7.604126 6.131070 5.876717 15.103510 4.740567 41 H 7.618968 5.368593 5.931913 14.054385 4.728570 42 H 6.416610 3.239046 2.154324 12.866594 4.036923 43 H 3.364104 7.402394 8.755235 7.763294 5.881870 44 H 7.111746 2.106056 2.154017 11.840900 5.001438 45 H 4.120439 8.304515 9.924129 5.643232 7.163682 46 H 2.461990 5.772752 7.932777 5.662163 4.855583 47 H 5.860662 9.683489 11.446634 3.500692 8.946799 48 H 4.857817 7.640677 9.788603 3.503048 7.250859 11 12 13 14 15 11 C 0.000000 12 C 2.561782 0.000000 13 C 2.542434 2.545350 0.000000 14 C 1.539862 3.929676 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173103 3.119453 1.398359 3.839668 4.510646 17 C 3.592560 3.657944 1.400542 3.657820 4.951368 18 C 3.694359 4.477812 5.949695 4.304650 2.232245 19 C 4.456327 4.424548 2.458199 4.861948 5.850856 20 C 4.768135 4.825550 2.447593 4.712801 6.204437 21 C 4.944438 2.547287 3.671456 6.174205 5.471563 22 C 3.934303 4.637352 6.241540 4.770081 2.452503 23 C 5.093024 5.108992 2.804031 5.205562 6.557885 24 C 4.961154 5.588589 7.084286 5.363759 3.597423 25 C 5.687343 3.497877 4.295856 6.630577 6.185399 26 C 6.196591 6.729501 8.383126 6.643168 4.749293 27 C 5.241695 5.833428 7.097344 5.413744 4.135549 28 C 7.390071 7.853734 9.487288 7.722966 5.998716 29 C 6.606707 7.098175 8.367910 6.690074 5.523999 30 C 7.574011 8.022295 9.488228 7.750630 6.330381 31 C 8.951042 9.343444 10.788590 9.060541 7.743704 32 H 1.093223 2.831822 2.644722 2.154758 2.110834 33 H 2.803311 1.091839 3.480405 4.165791 2.591039 34 H 2.784535 1.089134 2.836561 4.261309 3.154248 35 H 2.175356 4.212507 3.564751 1.090609 2.761861 36 H 2.180692 4.266413 2.721802 1.092657 3.453959 37 H 2.170946 4.725007 4.033949 1.093282 2.723052 38 H 3.238606 2.426079 2.755947 3.804942 3.775024 39 H 3.785743 3.891685 2.134469 3.675617 4.984839 40 H 5.163499 5.107403 3.433464 5.634100 6.486128 41 H 5.652866 5.732685 3.432485 5.421223 7.064193 42 H 5.135212 2.885542 3.970456 6.450121 5.657661 43 H 4.968323 5.523165 7.245999 5.806215 3.512098 44 H 6.536757 4.481815 5.098283 7.349937 7.022678 45 H 6.384652 6.909990 8.652186 6.948500 4.881199 46 H 4.589030 5.235209 6.253359 4.655196 3.727494 47 H 8.329426 8.755483 10.470529 8.697191 6.895284 48 H 7.067069 7.524605 8.613704 7.018437 6.152143 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676971 6.869817 0.000000 19 C 1.387683 2.790959 8.038860 0.000000 20 C 2.762163 1.394847 8.205322 2.430286 0.000000 21 C 3.822138 4.350109 6.853288 4.589085 5.043034 22 C 6.700109 7.350913 1.374849 8.051857 8.615006 23 C 2.371367 2.391879 8.694343 1.389682 1.388717 24 C 7.950875 7.849805 1.474353 9.306369 9.220916 25 C 4.969922 4.411348 7.278377 5.654748 5.155475 26 C 9.167210 9.211485 2.517537 10.536262 10.579043 27 C 8.151318 7.631251 2.490723 9.459215 9.007124 28 C 10.363802 10.207265 3.789964 11.726310 11.588820 29 C 9.473474 8.800956 3.772916 10.764993 10.167517 30 C 10.509276 10.031082 4.287253 11.838377 11.409872 31 C 11.856284 11.250274 5.719039 13.171490 12.620129 32 H 2.750378 3.869540 4.322497 3.982234 4.837558 33 H 4.150551 4.513097 3.648248 5.486004 5.770830 34 H 2.900299 4.132953 4.820090 4.177277 5.127369 35 H 4.573737 3.871097 4.127684 5.596060 5.022043 36 H 3.376746 3.034916 5.371946 4.162368 3.877229 37 H 4.553347 4.659776 4.313996 5.517943 5.605481 38 H 4.047760 2.927428 4.968229 5.108916 4.252202 39 H 3.356548 1.083095 6.671479 3.874008 2.149850 40 H 2.155582 3.873889 8.683685 1.082990 3.416227 41 H 3.845892 2.168227 8.978044 3.405370 1.083817 42 H 3.746119 4.831259 7.128705 4.438568 5.401556 43 H 7.621619 8.392511 2.219207 8.961507 9.642715 44 H 5.860630 4.971408 7.982058 6.445398 5.626086 45 H 9.291753 9.603241 2.749708 10.662095 10.944145 46 H 7.391039 6.673847 2.679395 8.654920 8.038721 47 H 11.294136 11.236378 4.664229 12.664965 12.616431 48 H 9.810343 8.880552 4.639719 11.048424 10.215347 21 22 23 24 25 21 C 0.000000 22 C 6.938461 0.000000 23 C 5.125393 8.896633 0.000000 24 C 7.826142 2.545041 9.850027 0.000000 25 C 2.098229 7.726190 5.711138 7.946323 0.000000 26 C 8.876720 3.036109 11.154876 1.407039 9.068573 27 C 7.970281 3.786793 9.812043 1.406511 7.732236 28 C 9.902411 4.422360 12.261771 2.431939 9.877683 29 C 9.095760 4.971158 11.048861 2.432232 8.661699 30 C 10.008622 5.234669 12.221441 2.813069 9.698512 31 C 11.227972 6.642768 13.494414 4.244870 10.764983 32 H 4.988948 4.227918 4.856504 5.705306 6.083811 33 H 3.207186 3.877896 6.150867 4.662685 3.883662 34 H 2.656020 4.667468 5.117832 6.073780 4.152359 35 H 6.451334 4.888635 5.755909 4.936854 6.578935 36 H 6.207267 5.794778 4.347677 6.428760 6.650267 37 H 7.053625 4.630122 5.960542 5.385056 7.645921 38 H 3.705003 5.724089 5.157449 5.647226 3.173834 39 H 4.724304 7.342589 3.377074 7.482761 4.341585 40 H 5.101154 8.545390 2.165096 10.015464 6.402148 41 H 5.823398 9.489794 2.146708 9.898649 5.620602 42 H 1.080747 7.007636 5.208258 8.218576 3.157078 43 H 7.685781 1.079840 9.869354 2.952365 8.541529 44 H 3.142940 8.543734 6.313415 8.507625 1.081139 45 H 9.043190 2.738537 11.398135 2.167462 9.462493 46 H 7.363460 4.052735 8.909836 2.149940 7.019320 47 H 10.757249 5.080959 13.250857 3.414213 10.792471 48 H 9.408921 5.912268 11.200857 3.414668 8.745731 26 27 28 29 30 26 C 0.000000 27 C 2.418977 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430967 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831214 6.159128 8.101276 7.541266 8.419550 33 H 5.750037 4.961640 6.847689 6.198237 7.048141 34 H 7.108403 6.523156 8.323556 7.828286 8.649366 35 H 6.276268 4.732727 7.221608 5.923001 7.076986 36 H 7.725110 6.404269 8.789776 7.649561 8.764015 37 H 6.546737 5.587381 7.651474 6.845044 7.788746 38 H 6.977170 5.289337 7.827033 6.361488 7.565349 39 H 8.873953 7.084940 9.762136 8.162161 9.451957 40 H 11.186227 10.277452 12.425294 11.610741 12.627737 41 H 11.281986 9.555591 12.219881 10.639127 11.934062 42 H 9.201303 8.524658 10.307960 9.706892 10.545452 43 H 2.926164 4.330483 4.265356 5.333097 5.313320 44 H 9.627024 8.143104 10.322731 8.948602 10.016879 45 H 1.084483 3.408625 2.132192 3.878547 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148643 3.878583 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822729 0.000000 33 H 8.365161 3.259981 0.000000 34 H 10.009653 2.627324 1.778500 0.000000 35 H 8.322287 3.063815 4.282745 4.771182 0.000000 36 H 10.047763 2.501523 4.734904 4.552847 1.775546 37 H 9.103265 2.479564 4.867843 4.902583 1.773849 38 H 8.730583 4.050849 2.616160 3.474964 3.507074 39 H 10.602282 4.330197 4.555174 4.593672 3.572345 40 H 13.987692 4.506189 6.160519 4.657174 6.463534 41 H 13.082073 5.816820 6.625802 6.126916 5.584655 42 H 11.811461 4.952618 3.590005 2.557003 6.883574 43 H 6.650951 5.161250 4.727511 5.458261 5.940994 44 H 10.984426 7.016905 4.779900 5.204900 7.179369 45 H 4.589697 6.865029 5.948981 7.128093 6.740645 46 H 4.605093 5.592478 4.482640 6.021723 3.874714 47 H 2.681211 8.978928 7.731562 9.160183 8.241028 48 H 2.681861 8.068070 6.689150 8.349597 6.136989 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012555 4.838578 0.000000 39 H 3.191713 4.734043 2.439381 0.000000 40 H 4.962358 6.160038 6.086270 4.956909 0.000000 41 H 4.547443 6.313541 4.800156 2.500445 4.304039 42 H 6.468479 7.229113 4.533191 5.382644 4.734283 43 H 6.825678 5.583999 6.724878 8.405606 9.386890 44 H 7.340941 8.396267 3.700800 4.737999 7.227842 45 H 8.034483 6.758847 7.503025 9.377184 11.223016 46 H 5.574949 4.973932 4.384760 6.070938 9.526100 47 H 9.775072 8.565807 8.854841 10.818016 13.325735 48 H 7.895065 7.256847 6.444853 8.135495 11.952505 41 42 43 44 45 41 H 0.000000 42 H 6.271136 0.000000 43 H 10.536415 7.683531 0.000000 44 H 5.906514 4.172844 9.360542 0.000000 45 H 11.717905 9.245424 2.262615 10.103215 0.000000 46 H 8.540519 7.981618 4.803108 7.406559 4.302075 47 H 13.269277 11.115515 4.713023 11.243710 2.454194 48 H 10.583642 10.109621 6.354558 8.913381 4.963048 46 47 48 46 H 0.000000 47 H 4.961742 0.000000 48 H 2.479754 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691659 0.0621904 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0476976453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= -0.000001 -0.000014 0.000013 Rot= 1.000000 -0.000006 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1634 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3160 597. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 5 cycles NFock= 5 Conv=0.66D-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 0.000000536 -0.000002503 -0.000001846 2 9 0.000000296 -0.000002162 -0.000000538 3 9 0.000000042 0.000000528 -0.000000055 4 8 -0.000000156 0.000000957 0.000000584 5 7 -0.000000228 -0.000000821 0.000002293 6 7 0.000000232 -0.000000158 -0.000001066 7 7 -0.000000397 0.000000444 0.000003060 8 7 -0.000000198 -0.000001530 0.000004341 9 7 -0.000000316 0.000002709 -0.000000069 10 6 -0.000000051 0.000000032 -0.000000139 11 6 0.000000372 -0.000000562 -0.000001450 12 6 0.000000030 -0.000001247 0.000001158 13 6 0.000000105 0.000000088 0.000000101 14 6 0.000000163 0.000000850 -0.000002239 15 6 0.000000191 -0.000000734 -0.000001226 16 6 0.000000110 -0.000001078 -0.000000196 17 6 -0.000000236 0.000001335 0.000000225 18 6 0.000000246 -0.000000663 -0.000001392 19 6 0.000000164 -0.000000842 -0.000000364 20 6 -0.000000245 0.000001407 0.000000268 21 6 -0.000000442 -0.000001511 0.000003373 22 6 0.000000559 -0.000001919 -0.000001605 23 6 -0.000000148 0.000000258 -0.000000032 24 6 0.000000145 -0.000000045 -0.000000939 25 6 -0.000000510 0.000000045 0.000003962 26 6 0.000000119 -0.000000595 -0.000001227 27 6 -0.000000048 0.000001294 -0.000000490 28 6 0.000000122 0.000000166 -0.000001107 29 6 -0.000000150 0.000002006 -0.000000247 30 6 -0.000000047 0.000001408 -0.000000518 31 6 -0.000000443 0.000002057 -0.000000150 32 1 0.000000368 -0.000001205 -0.000001717 33 1 0.000000069 -0.000001195 0.000001127 34 1 0.000000193 -0.000002097 0.000000736 35 1 0.000000034 0.000001638 -0.000001980 36 1 0.000000154 0.000001079 -0.000002345 37 1 0.000000368 0.000000515 -0.000003321 38 1 -0.000000515 0.000001175 0.000001470 39 1 -0.000000334 0.000002157 0.000000482 40 1 0.000000302 -0.000001713 -0.000000569 41 1 -0.000000355 0.000002382 0.000000463 42 1 0.000000046 -0.000002723 0.000002851 43 1 0.000000568 -0.000002785 -0.000001647 44 1 -0.000000736 0.000000733 0.000004927 45 1 0.000000449 -0.000001579 -0.000001501 46 1 -0.000000210 0.000001770 -0.000000417 47 1 0.000000187 -0.000000378 -0.000001069 48 1 -0.000000407 0.000003014 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004927 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000064 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= -2.91D-10 DEPred=-5.76D-10 R= 5.06D-01 Trust test= 5.06D-01 RLast= 8.20D-04 DXMaxT set to 8.72D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00072 0.00242 0.00311 0.00478 0.00529 Eigenvalues --- 0.00740 0.00964 0.01327 0.01355 0.01472 Eigenvalues --- 0.01742 0.01782 0.01875 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02103 0.02122 0.02129 Eigenvalues --- 0.02130 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02257 0.02389 Eigenvalues --- 0.02445 0.02506 0.02918 0.03766 0.04602 Eigenvalues --- 0.04788 0.04919 0.05344 0.05509 0.05572 Eigenvalues --- 0.05624 0.05830 0.05904 0.06468 0.07220 Eigenvalues --- 0.07986 0.08262 0.08439 0.09438 0.12527 Eigenvalues --- 0.14539 0.15194 0.15414 0.15977 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16034 0.16106 0.16124 0.16172 0.17325 Eigenvalues --- 0.18035 0.18969 0.19851 0.20508 0.21953 Eigenvalues --- 0.22383 0.22716 0.22944 0.23901 0.23986 Eigenvalues --- 0.24263 0.24408 0.24848 0.24997 0.25004 Eigenvalues --- 0.25269 0.25448 0.25764 0.26019 0.26321 Eigenvalues --- 0.26691 0.27821 0.28447 0.29386 0.29982 Eigenvalues --- 0.31176 0.31724 0.33071 0.34239 0.34445 Eigenvalues --- 0.34540 0.34632 0.34682 0.34819 0.35117 Eigenvalues --- 0.35277 0.35434 0.35445 0.35529 0.35548 Eigenvalues --- 0.35625 0.35677 0.35698 0.35919 0.36091 Eigenvalues --- 0.36341 0.40719 0.41129 0.41266 0.41686 Eigenvalues --- 0.42071 0.42610 0.44032 0.44389 0.45134 Eigenvalues --- 0.45609 0.46140 0.46531 0.46920 0.47135 Eigenvalues --- 0.47439 0.48011 0.48345 0.49407 0.50538 Eigenvalues --- 0.51285 0.53062 0.53683 0.54921 0.59913 Eigenvalues --- 0.62270 0.63119 1.25708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.84427398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.08074 -0.08074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 -0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 0.00000 -0.00000 0.00000 0.00000 3.25888 R3 2.57410 -0.00000 -0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 -0.00000 0.00000 1.84873 R7 2.57498 0.00000 0.00000 -0.00000 0.00000 2.57498 R8 2.75547 0.00000 -0.00000 0.00000 0.00000 2.75547 R9 2.54644 0.00000 -0.00000 0.00000 0.00000 2.54645 R10 2.45548 0.00000 -0.00000 0.00000 0.00000 2.45548 R11 2.61701 -0.00000 0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 0.00000 -0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 -0.00000 0.00000 0.00000 2.20021 R16 2.97133 0.00000 -0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 -0.00000 0.00000 0.00000 2.93940 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 0.00000 0.00000 -0.00000 0.00000 2.85807 R21 2.06589 -0.00000 -0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 0.00000 -0.00000 0.00000 0.00000 2.06328 R23 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 R24 2.64251 0.00000 0.00000 0.00000 0.00000 2.64252 R25 2.64664 0.00000 -0.00000 0.00000 0.00000 2.64664 R26 2.06095 -0.00000 -0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 0.00000 0.00000 -0.00000 0.00000 2.06482 R28 2.06600 0.00000 -0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R32 2.59809 0.00000 0.00000 0.00000 0.00000 2.59809 R33 2.78612 -0.00000 0.00000 -0.00000 0.00000 2.78612 R34 2.62612 -0.00000 -0.00000 0.00000 0.00000 2.62612 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65892 -0.00000 0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 -0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 0.00000 -0.00000 0.00000 0.00000 2.62223 R44 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 -0.00000 -0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R47 2.65793 -0.00000 0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 -0.00000 -0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 -0.00000 0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 0.00000 -0.00000 0.00000 0.00000 1.55726 A2 1.87676 -0.00000 0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 0.00000 -0.00000 0.00000 0.00000 2.10082 A4 1.90635 0.00000 0.00000 0.00000 0.00000 1.90635 A5 2.27583 -0.00000 0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 0.00000 0.00000 -0.00000 0.00000 1.96332 A7 1.79246 -0.00000 -0.00000 0.00000 0.00000 1.79246 A8 1.79271 0.00000 0.00000 0.00000 0.00000 1.79271 A9 1.87047 0.00000 -0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A11 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 -0.00000 0.00000 -0.00000 0.00000 1.91942 A13 1.90960 0.00000 -0.00000 0.00000 0.00000 1.90960 A14 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A15 1.94472 0.00000 -0.00000 0.00000 0.00000 1.94472 A16 1.97895 -0.00000 0.00000 -0.00000 0.00000 1.97895 A17 1.85203 -0.00000 0.00000 -0.00000 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1.97861 -0.00000 -0.00000 0.00000 0.00000 1.97861 A37 2.10671 -0.00000 -0.00000 0.00000 0.00000 2.10671 A38 2.19728 0.00000 0.00000 -0.00000 -0.00000 2.19728 A39 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A40 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 A41 2.16156 -0.00000 -0.00000 -0.00000 -0.00000 2.16156 A42 2.13328 0.00000 -0.00000 0.00000 0.00000 2.13328 A43 2.05839 0.00000 -0.00000 0.00000 0.00000 2.05839 A44 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A45 1.99835 -0.00000 -0.00000 0.00000 -0.00000 1.99835 A46 2.07642 0.00000 -0.00000 0.00000 0.00000 2.07642 A47 2.20842 -0.00000 0.00000 -0.00000 0.00000 2.20842 A48 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 A49 2.11183 -0.00000 -0.00000 0.00000 0.00000 2.11183 A50 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A51 2.06774 0.00000 -0.00000 0.00000 0.00000 2.06774 A52 2.12103 -0.00000 0.00000 -0.00000 -0.00000 2.12103 A53 2.09441 0.00000 -0.00000 0.00000 0.00000 2.09441 A54 1.92966 -0.00000 -0.00000 -0.00000 -0.00000 1.92966 A55 2.14372 0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20979 0.00000 -0.00000 0.00000 0.00000 2.20979 A57 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A58 2.10449 -0.00000 -0.00000 -0.00000 -0.00000 2.10449 A59 2.25148 0.00000 0.00000 0.00000 0.00000 2.25148 A60 2.06886 0.00000 -0.00000 0.00000 -0.00000 2.06886 A61 2.08466 -0.00000 -0.00000 0.00000 0.00000 2.08466 A62 2.12966 0.00000 0.00000 -0.00000 -0.00000 2.12966 A63 2.12530 0.00000 0.00000 0.00000 0.00000 2.12530 A64 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A65 2.06960 -0.00000 -0.00000 -0.00000 -0.00000 2.06960 A66 2.00357 -0.00000 -0.00000 -0.00000 -0.00000 2.00357 A67 2.12306 0.00000 0.00000 -0.00000 0.00000 2.12306 A68 2.15655 0.00000 -0.00000 0.00000 0.00000 2.15655 A69 2.11122 0.00000 0.00000 -0.00000 0.00000 2.11122 A70 2.10050 0.00000 0.00000 0.00000 0.00000 2.10051 A71 2.07144 -0.00000 -0.00000 -0.00000 -0.00000 2.07144 A72 2.11100 0.00000 0.00000 0.00000 0.00000 2.11100 A73 2.07446 -0.00000 -0.00000 -0.00000 -0.00000 2.07446 A74 2.09772 0.00000 -0.00000 0.00000 0.00000 2.09772 A75 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A76 2.09842 -0.00000 -0.00000 0.00000 -0.00000 2.09842 A77 2.09182 -0.00000 -0.00000 -0.00000 -0.00000 2.09182 A78 2.09305 0.00000 0.00000 -0.00000 0.00000 2.09305 A79 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A80 2.09138 -0.00000 0.00000 -0.00000 0.00000 2.09138 A81 2.08856 -0.00000 -0.00000 0.00000 -0.00000 2.08856 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 D1 0.00650 0.00000 -0.00000 0.00000 0.00000 0.00650 D2 3.11339 0.00000 -0.00000 0.00000 0.00000 3.11339 D3 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.79441 -0.00000 0.00000 -0.00001 -0.00001 -2.79442 D6 -0.71685 -0.00000 0.00000 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0.00000 0.00600 D25 -3.14011 0.00000 -0.00000 0.00000 0.00000 -3.14011 D26 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D27 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D28 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D29 3.13836 0.00000 -0.00000 0.00000 0.00000 3.13836 D30 -0.92050 0.00000 0.00000 -0.00000 0.00000 -0.92050 D31 1.25430 0.00000 0.00000 -0.00000 0.00000 1.25430 D32 -2.98164 0.00000 0.00000 -0.00000 0.00000 -2.98164 D33 -2.98820 0.00000 0.00000 -0.00000 0.00000 -2.98819 D34 -0.81339 0.00000 0.00000 -0.00000 0.00000 -0.81339 D35 1.23385 0.00000 0.00001 -0.00000 0.00000 1.23386 D36 1.17380 -0.00000 0.00000 -0.00000 0.00000 1.17381 D37 -2.93458 -0.00000 0.00000 -0.00000 0.00000 -2.93457 D38 -0.88733 -0.00000 0.00001 -0.00000 0.00000 -0.88733 D39 1.15072 0.00000 0.00000 0.00000 0.00000 1.15072 D40 -0.93553 -0.00000 0.00000 0.00000 0.00000 -0.93553 D41 -3.03561 0.00000 0.00000 0.00000 0.00000 -3.03560 D42 -3.08563 0.00000 0.00000 0.00000 0.00000 -3.08563 D43 1.11131 -0.00000 0.00000 0.00000 0.00000 1.11131 D44 -0.98877 0.00000 0.00000 0.00000 0.00000 -0.98877 D45 -0.97574 0.00000 0.00000 0.00000 0.00000 -0.97574 D46 -3.06199 0.00000 0.00000 0.00000 0.00000 -3.06198 D47 1.12112 0.00000 0.00000 0.00000 0.00000 1.12113 D48 -3.09927 -0.00000 -0.00000 0.00000 -0.00000 -3.09927 D49 0.04758 -0.00000 -0.00000 -0.00000 -0.00000 0.04758 D50 1.12707 -0.00000 -0.00000 0.00000 0.00000 1.12707 D51 -2.00927 -0.00000 -0.00000 0.00000 -0.00000 -2.00927 D52 -0.98866 -0.00000 -0.00000 -0.00000 -0.00000 -0.98866 D53 2.15819 -0.00000 -0.00000 -0.00000 -0.00000 2.15819 D54 1.12785 0.00000 -0.00000 0.00000 0.00000 1.12785 D55 -0.97691 0.00000 -0.00000 0.00000 0.00000 -0.97691 D56 -3.06400 0.00000 -0.00000 0.00000 0.00000 -3.06400 D57 -1.08076 -0.00000 -0.00000 0.00000 -0.00000 -1.08076 D58 3.09766 -0.00000 -0.00000 0.00000 -0.00000 3.09766 D59 1.01057 -0.00000 -0.00000 0.00000 -0.00000 1.01057 D60 -3.12103 -0.00000 -0.00000 0.00000 -0.00000 -3.12103 D61 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D79 0.00186 0.00000 -0.00000 0.00000 0.00000 0.00186 D80 -3.13956 0.00000 -0.00000 0.00000 0.00000 -3.13956 D81 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D82 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D83 3.13277 0.00000 -0.00000 0.00000 0.00000 3.13277 D84 -0.00763 0.00000 -0.00000 0.00000 0.00000 -0.00763 D85 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D86 -3.13823 -0.00000 -0.00000 -0.00000 -0.00000 -3.13823 D87 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D88 0.00062 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D89 -3.07305 -0.00000 -0.00003 -0.00000 -0.00003 -3.07308 D90 0.06923 -0.00000 -0.00003 -0.00000 -0.00003 0.06920 D91 0.07140 -0.00000 -0.00003 -0.00000 -0.00003 0.07137 D92 -3.06950 -0.00000 -0.00003 -0.00000 -0.00003 -3.06953 D93 -3.14141 0.00000 -0.00000 0.00000 0.00000 -3.14141 D94 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D95 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D98 -0.00215 -0.00000 -0.00000 0.00000 0.00000 -0.00215 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.13827 0.00000 -0.00000 0.00000 0.00000 3.13827 D101 -3.13801 -0.00000 -0.00000 -0.00000 -0.00000 -3.13801 D102 0.00874 -0.00000 -0.00000 -0.00000 -0.00000 0.00874 D103 0.00290 -0.00000 -0.00000 -0.00000 -0.00000 0.00289 D104 -3.13353 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D105 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D106 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D107 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00225 D108 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D109 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D110 -3.14071 0.00000 -0.00000 0.00000 -0.00000 -3.14071 D111 3.13489 0.00000 0.00000 0.00000 0.00000 3.13490 D112 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D113 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D114 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D115 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00065 0.00000 -0.00000 0.00000 -0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D119 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D120 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00073 -0.00000 0.00000 -0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.729718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786984 2.573209 2 9 0 -3.575329 -1.121604 1.750320 3 9 0 -7.052022 -1.123894 -1.407984 4 8 0 -0.882084 0.264028 -1.287083 5 7 0 -2.113379 2.063890 0.703584 6 7 0 1.549348 -1.024321 0.243235 7 7 0 -1.792705 2.767598 -0.418333 8 7 0 -3.440376 3.816842 0.723888 9 7 0 8.659361 1.015559 -1.650488 10 6 0 -1.571356 -0.221119 -0.150475 11 6 0 -0.894228 -1.580164 0.257948 12 6 0 -1.434164 0.809632 1.006333 13 6 0 -3.057847 -0.467776 -0.480508 14 6 0 -0.816763 -2.550812 -0.934953 15 6 0 0.477707 -1.407054 0.870532 16 6 0 -3.986655 -0.901706 0.470506 17 6 0 -3.548478 -0.268667 -1.777101 18 6 0 2.663053 -0.995925 1.065851 19 6 0 -5.327247 -1.129519 0.193778 20 6 0 -4.886523 -0.483638 -2.107285 21 6 0 -3.096489 2.706241 1.364412 22 6 0 2.422522 -1.378200 2.364397 23 6 0 -5.754062 -0.910637 -1.110499 24 6 0 3.957323 -0.572019 0.501149 25 6 0 -2.619553 3.803935 -0.359005 26 6 0 5.141394 -0.598644 1.260772 27 6 0 4.022605 -0.126303 -0.831272 28 6 0 6.349944 -0.191815 0.713605 29 6 0 5.226659 0.282454 -1.389463 30 6 0 6.401918 0.253363 -0.619590 31 6 0 7.646811 0.673615 -1.188523 32 1 0 -1.536118 -2.020291 1.025674 33 1 0 -0.374374 1.022711 1.159809 34 1 0 -1.860928 0.424498 1.931405 35 1 0 -0.164976 -2.148293 -1.711213 36 1 0 -1.808825 -2.720333 -1.360366 37 1 0 -0.415487 -3.513240 -0.606358 38 1 0 -1.064905 1.222650 -1.355641 39 1 0 -2.850975 0.056592 -2.539197 40 1 0 -6.007450 -1.463939 0.967311 41 1 0 -5.254020 -0.326096 -3.114651 42 1 0 -3.517338 2.339223 2.289721 43 1 0 3.111584 -1.439248 3.193566 44 1 0 -2.622591 4.571420 -1.120463 45 1 0 5.125377 -0.944131 2.288628 46 1 0 3.113812 -0.104257 -1.420290 47 1 0 7.255489 -0.218014 1.309627 48 1 0 5.263732 0.625206 -2.417739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462819 0.000000 3 F 8.793209 4.697051 0.000000 4 O 4.669650 4.289448 6.325273 0.000000 5 N 5.155796 3.657913 6.245869 2.952685 0.000000 6 N 2.575496 5.342573 8.758995 3.148583 4.812955 7 N 6.017550 4.796530 6.616913 2.802110 1.362620 8 N 7.243463 5.045793 6.480720 4.817816 2.198676 9 N 9.385653 12.877135 15.858234 9.577892 11.076668 10 C 3.912362 2.905134 5.695088 1.415041 2.498894 11 C 2.853132 3.102540 6.395462 2.405891 3.868339 12 C 3.743365 2.977881 6.413094 2.421205 1.458134 13 C 5.063896 2.381570 4.152606 2.433115 2.950157 14 C 3.921413 4.106460 6.413914 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049073 4.334634 16 C 5.266668 1.362156 3.602022 3.753188 3.515430 17 C 6.308348 3.629177 3.625256 2.762886 3.695150 18 C 2.553179 6.277078 10.025912 4.437542 5.684014 19 C 6.568947 2.343524 2.353831 4.888190 4.559245 20 C 7.449249 4.123997 2.363965 4.155391 4.699065 21 C 6.043539 3.876933 6.164605 4.230652 1.347521 22 C 1.724528 6.034662 10.201103 5.191400 5.931330 23 C 7.534813 3.602176 1.348583 5.014698 5.039174 24 C 3.998890 7.655281 11.187271 5.226529 6.621361 25 C 7.160939 5.442766 6.710487 4.051058 2.100729 26 C 4.725403 8.746108 12.493099 6.596821 7.747985 27 C 4.999159 8.086028 11.134412 4.941264 6.693506 28 C 6.103101 10.022492 13.600831 7.517497 8.758775 29 C 6.319377 9.450112 12.358970 6.109628 7.837762 30 C 6.796019 10.346617 13.547210 7.314529 8.805628 31 C 8.223775 11.738656 14.809959 8.539292 10.038637 32 H 2.778922 2.343317 6.095196 3.315828 4.137331 33 H 3.343555 3.897807 7.469435 2.611638 2.077579 34 H 3.488971 2.315685 6.363685 3.367870 2.063706 35 H 4.398043 4.966569 6.969415 2.552141 5.231635 36 H 4.789999 3.918271 5.481058 3.125801 5.219333 37 H 3.804191 4.610690 7.098956 3.866375 5.975213 38 H 5.274922 4.630848 6.430752 0.978305 2.459144 39 H 6.525037 4.506972 4.507991 2.342510 3.884446 40 H 6.963079 2.577889 2.617018 5.859824 5.261076 41 H 8.405765 5.207569 2.604227 4.775152 5.491318 42 H 5.950072 3.503091 6.177394 4.903522 2.136057 43 H 2.456569 6.848260 11.161209 6.239130 6.765517 44 H 8.094186 6.446676 7.220743 4.648737 3.142316 45 H 4.454895 8.719149 12.727383 7.094712 7.997508 46 H 4.931436 7.472106 10.216848 4.015041 6.044437 47 H 6.800514 10.877376 14.591466 8.555428 9.661783 48 H 7.142125 9.927390 12.480254 6.259383 8.138442 6 7 8 9 10 6 N 0.000000 7 N 5.097611 0.000000 8 N 6.968876 2.262831 0.000000 9 N 7.635416 10.669279 12.644702 0.000000 10 C 3.246372 3.008849 4.534631 10.413788 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572359 12 C 3.584277 2.447827 3.626014 10.439365 1.555465 13 C 4.696785 3.474492 4.467085 11.868534 1.542536 14 C 3.052341 5.431836 7.083934 10.150267 2.571437 15 C 1.299385 4.923785 6.531613 8.897419 2.578285 16 C 5.542023 4.366606 4.756818 12.965194 2.585051 17 C 5.535395 3.761369 4.791453 12.275854 2.560701 18 C 1.384862 6.018363 7.780200 6.883332 4.473253 19 C 6.877578 5.296715 5.320506 14.269824 3.879487 20 C 6.872970 4.795290 5.347991 13.636247 3.858543 21 C 6.062831 2.209479 1.327390 12.253490 3.631851 22 C 2.320989 6.534475 8.003331 7.794071 4.859472 23 C 7.428682 5.449849 5.573793 14.551583 4.346506 24 C 2.463623 6.712772 8.604515 5.409169 5.577996 25 C 6.407377 1.327100 1.358887 11.690033 4.164524 26 C 3.757576 7.888771 9.665999 4.843261 6.869873 27 C 2.842182 6.508687 8.582715 4.845046 5.636033 28 C 4.894899 8.737399 10.579216 3.518535 7.968343 29 C 4.230364 7.509361 9.595606 3.519804 6.928324 30 C 5.091599 8.574014 10.553392 2.596101 8.001144 31 C 6.489374 9.699609 11.681734 1.164300 9.319479 32 H 3.335306 5.007482 6.147308 10.969321 2.149788 33 H 2.954853 2.747149 4.171039 9.460771 2.167192 34 H 4.071729 3.319042 3.932016 11.129052 2.198840 35 H 2.832329 5.337324 7.227780 9.374570 2.850931 36 H 4.089660 5.568220 7.052711 11.118632 2.786809 37 H 3.282850 6.432807 8.040499 10.195739 3.518796 38 H 3.799948 1.948102 4.086213 9.730938 1.947662 39 H 5.317250 3.601049 5.013442 11.584353 2.724068 40 H 7.604127 6.131068 5.876714 15.103514 4.740567 41 H 7.618972 5.368591 5.931915 14.054393 4.728570 42 H 6.416607 3.239046 2.154324 12.866598 4.036924 43 H 3.364104 7.402393 8.755225 7.763296 5.881868 44 H 7.111755 2.106056 2.154017 11.840925 5.001440 45 H 4.120442 8.304482 9.924082 5.643231 7.163672 46 H 2.461987 5.772813 7.932836 5.662163 4.855603 47 H 5.860663 9.683467 11.446601 3.500691 8.946792 48 H 4.857815 7.640731 9.788660 3.503048 7.250874 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093221 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173105 3.119455 1.398359 3.839672 4.510646 17 C 3.592561 3.657945 1.400542 3.657822 4.951368 18 C 3.694360 4.477808 5.949695 4.304651 2.232245 19 C 4.456328 4.424551 2.458199 4.861952 5.850856 20 C 4.768136 4.825551 2.447593 4.712803 6.204438 21 C 4.944439 2.547287 3.671458 6.174207 5.471561 22 C 3.934303 4.637345 6.241538 4.770084 2.452503 23 C 5.093025 5.108994 2.804031 5.205565 6.557885 24 C 4.961154 5.588587 7.084288 5.363759 3.597424 25 C 5.687345 3.497878 4.295856 6.630579 6.185401 26 C 6.196593 6.729483 8.383122 6.643178 4.749294 27 C 5.241694 5.833446 7.097354 5.413730 4.135549 28 C 7.390072 7.853720 9.487286 7.722973 5.998717 29 C 6.606706 7.098191 8.367920 6.690062 5.523999 30 C 7.574011 8.022297 9.488232 7.750627 6.330381 31 C 8.951041 9.343447 10.788594 9.060536 7.743704 32 H 1.093223 2.831825 2.644720 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165790 2.591039 34 H 2.784535 1.089134 2.836564 4.261310 3.154243 35 H 2.175356 4.212507 3.564755 1.090609 2.761862 36 H 2.180692 4.266414 2.721805 1.092657 3.453959 37 H 2.170946 4.725008 4.033951 1.093282 2.723053 38 H 3.238606 2.426079 2.755942 3.804940 3.775029 39 H 3.785743 3.891684 2.134469 3.675619 4.984841 40 H 5.163501 5.107406 3.433464 5.634104 6.486129 41 H 5.652866 5.732685 3.432485 5.421226 7.064194 42 H 5.135212 2.885542 3.970459 6.450122 5.657657 43 H 4.968323 5.523158 7.245996 5.806217 3.512098 44 H 6.536760 4.481815 5.098283 7.349940 7.022682 45 H 6.384656 6.909960 8.652178 6.948520 4.881202 46 H 4.589027 5.235243 6.253376 4.655170 3.727492 47 H 8.329428 8.755462 10.470524 8.697203 6.895285 48 H 7.067066 7.524632 8.613719 7.018416 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676971 6.869818 0.000000 19 C 1.387683 2.790959 8.038860 0.000000 20 C 2.762163 1.394847 8.205324 2.430286 0.000000 21 C 3.822139 4.350112 6.853283 4.589087 5.043037 22 C 6.700106 7.350912 1.374849 8.051854 8.615005 23 C 2.371367 2.391879 8.694343 1.389682 1.388717 24 C 7.950876 7.849809 1.474353 9.306370 9.220920 25 C 4.969921 4.411348 7.278379 5.654745 5.155474 26 C 9.167205 9.211484 2.517538 10.536259 10.579043 27 C 8.151326 7.631261 2.490723 9.459223 9.007133 28 C 10.363799 10.207266 3.789965 11.726308 11.588821 29 C 9.473483 8.800967 3.772916 10.765001 10.167527 30 C 10.509279 10.031088 4.287253 11.838380 11.409878 31 C 11.856287 11.250280 5.719039 13.171493 12.620135 32 H 2.750378 3.869538 4.322497 3.982234 4.837556 33 H 4.150554 4.513096 3.648244 5.486006 5.770830 34 H 2.900304 4.132956 4.820083 4.177282 5.127373 35 H 4.573741 3.871101 4.127685 5.596064 5.022047 36 H 3.376750 3.034918 5.371947 4.162373 3.877231 37 H 4.553350 4.659777 4.313997 5.517947 5.605483 38 H 4.047756 2.927421 4.968237 5.108910 4.252194 39 H 3.356549 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683685 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746121 4.831263 7.128697 4.438572 5.401562 43 H 7.621615 8.392509 2.219208 8.961503 9.642714 44 H 5.860628 4.971407 7.982063 6.445394 5.626084 45 H 9.291744 9.603237 2.749709 10.662088 10.944142 46 H 7.391053 6.673863 2.679394 8.654932 8.038734 47 H 11.294130 11.236376 4.664229 12.664960 12.616430 48 H 9.810356 8.880567 4.639719 11.048435 10.215361 21 22 23 24 25 21 C 0.000000 22 C 6.938451 0.000000 23 C 5.125396 8.896631 0.000000 24 C 7.826140 2.545041 9.850029 0.000000 25 C 2.098229 7.726187 5.711136 7.946329 0.000000 26 C 8.876695 3.036109 11.154875 1.407039 9.068555 27 C 7.970309 3.786794 9.812052 1.406511 7.732275 28 C 9.902392 4.422360 12.261771 2.431939 9.877671 29 C 9.095788 4.971159 11.048869 2.432232 8.661739 30 C 10.008626 5.234670 12.221446 2.813069 9.698526 31 C 11.227980 6.642769 13.494419 4.244870 10.765001 32 H 4.988948 4.227918 4.856503 5.705305 6.083813 33 H 3.207186 3.877890 6.150868 4.662681 3.883663 34 H 2.656019 4.667456 5.117837 6.073774 4.152359 35 H 6.451336 4.888638 5.755913 4.936855 6.578939 36 H 6.207270 5.794780 4.347681 6.428760 6.650269 37 H 7.053627 4.630127 5.960544 5.385055 7.645924 38 H 3.705005 5.724093 5.157442 5.647237 3.173838 39 H 4.724307 7.342590 3.377074 7.482766 4.341586 40 H 5.101155 8.545386 2.165096 10.015465 6.402144 41 H 5.823402 9.489793 2.146708 9.898653 5.620601 42 H 1.080746 7.007621 5.208264 8.218570 3.157079 43 H 7.685769 1.079840 9.869350 2.952367 8.541526 44 H 3.142940 8.543733 6.313411 8.507635 1.081138 45 H 9.043144 2.738537 11.398130 2.167463 9.462454 46 H 7.363510 4.052735 8.909849 2.149940 7.019385 47 H 10.757216 5.080959 13.250855 3.414213 10.792445 48 H 9.408967 5.912269 11.200870 3.414668 8.745793 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831216 6.159126 8.101277 7.541264 8.419549 33 H 5.750016 4.961659 6.847673 6.198253 7.048141 34 H 7.108381 6.523168 8.323539 7.828297 8.649364 35 H 6.276278 4.732712 7.221615 5.922987 7.076983 36 H 7.725120 6.404257 8.789782 7.649549 8.764013 37 H 6.546752 5.587359 7.651485 6.845024 7.788741 38 H 6.977168 5.289366 7.827035 6.361516 7.565364 39 H 8.873954 7.084952 9.762138 8.162173 9.451965 40 H 11.186223 10.277459 12.425291 11.610748 12.627739 41 H 11.281987 9.555600 12.219883 10.639137 11.934068 42 H 9.201274 8.524679 10.307937 9.706914 10.545452 43 H 2.926164 4.330486 4.265358 5.333100 5.313322 44 H 9.627009 8.143147 10.322722 8.948648 10.016898 45 H 1.084483 3.408625 2.132192 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365162 3.259985 0.000000 34 H 10.009651 2.627327 1.778500 0.000000 35 H 8.322282 3.063815 4.282742 4.771182 0.000000 36 H 10.047759 2.501523 4.734904 4.552850 1.775546 37 H 9.103259 2.479564 4.867843 4.902584 1.773849 38 H 8.730599 4.050848 2.616161 3.474963 3.507073 39 H 10.602289 4.330196 4.555171 4.593673 3.572348 40 H 13.987695 4.506190 6.160522 4.657179 6.463539 41 H 13.082080 5.816818 6.625801 6.126919 5.584658 42 H 11.811463 4.952617 3.590004 2.557002 6.883575 43 H 6.650953 5.161250 4.727506 5.458249 5.940997 44 H 10.984449 7.016907 4.779901 5.204900 7.179373 45 H 4.589696 6.865034 5.948946 7.128058 6.740665 46 H 4.605093 5.592474 4.482679 6.021750 3.874683 47 H 2.681210 8.978930 7.731536 9.160158 8.241040 48 H 2.681861 8.068067 6.689178 8.349618 6.136965 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012550 4.838577 0.000000 39 H 3.191713 4.734044 2.439373 0.000000 40 H 4.962365 6.160043 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800148 2.500445 4.304039 42 H 6.468483 7.229114 4.533192 5.382647 4.734286 43 H 6.825679 5.584003 6.724883 8.405606 9.386885 44 H 7.340942 8.396270 3.700804 4.737999 7.227837 45 H 8.034501 6.758878 7.503014 9.377181 11.223009 46 H 5.574926 4.973892 4.384807 6.070956 9.526111 47 H 9.775083 8.565826 8.854836 10.818016 13.325730 48 H 7.895045 7.256815 6.444892 8.135511 11.952516 41 42 43 44 45 41 H 0.000000 42 H 6.271142 0.000000 43 H 10.536414 7.683514 0.000000 44 H 5.906511 4.172844 9.360541 0.000000 45 H 11.717904 9.245374 2.262613 10.103178 0.000000 46 H 8.540531 7.981662 4.803111 7.406629 4.302075 47 H 13.269277 11.115478 4.713024 11.243686 2.454193 48 H 10.583656 10.109660 6.354562 8.913451 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479754 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691661 0.0621903 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0474170030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2623 2195. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1648 1447. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 Conv=0.30D-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 0.000000694 -0.000002402 -0.000001743 2 9 0.000000436 -0.000002202 -0.000000445 3 9 -0.000000114 0.000000452 -0.000000114 4 8 -0.000000169 0.000001281 0.000000515 5 7 -0.000000027 -0.000001033 0.000002291 6 7 0.000000132 -0.000000073 -0.000001184 7 7 -0.000000501 0.000000049 0.000003205 8 7 -0.000000463 -0.000001020 0.000004235 9 7 -0.000000407 0.000002686 -0.000000024 10 6 -0.000000155 -0.000000084 0.000000098 11 6 0.000000174 -0.000000391 -0.000001378 12 6 -0.000000002 -0.000001189 0.000001065 13 6 -0.000000045 0.000000047 0.000000116 14 6 0.000000135 0.000000884 -0.000002244 15 6 0.000000165 -0.000000767 -0.000001387 16 6 0.000000283 -0.000000858 -0.000000575 17 6 -0.000000151 0.000001247 0.000000403 18 6 0.000000315 -0.000000743 -0.000000940 19 6 0.000000062 -0.000000899 -0.000000367 20 6 -0.000000166 0.000001462 0.000000231 21 6 -0.000000095 -0.000001809 0.000003080 22 6 0.000000484 -0.000002040 -0.000001651 23 6 -0.000000009 0.000000354 0.000000075 24 6 0.000000053 -0.000000011 -0.000001032 25 6 -0.000000508 -0.000000027 0.000004139 26 6 0.000000258 -0.000000598 -0.000001153 27 6 -0.000000125 0.000001311 -0.000000575 28 6 0.000000127 0.000000082 -0.000000898 29 6 -0.000000340 0.000001998 -0.000000374 30 6 -0.000000125 0.000001384 -0.000000410 31 6 -0.000000047 0.000002194 -0.000000357 32 1 0.000000382 -0.000001251 -0.000001662 33 1 -0.000000028 -0.000001189 0.000001130 34 1 0.000000181 -0.000002121 0.000000766 35 1 0.000000049 0.000001639 -0.000002018 36 1 0.000000165 0.000001090 -0.000002351 37 1 0.000000375 0.000000497 -0.000003299 38 1 -0.000000276 0.000001189 0.000001333 39 1 -0.000000411 0.000002086 0.000000533 40 1 0.000000317 -0.000001721 -0.000000538 41 1 -0.000000383 0.000002378 0.000000451 42 1 -0.000000036 -0.000002715 0.000002905 43 1 0.000000544 -0.000002751 -0.000001794 44 1 -0.000000753 0.000000764 0.000004932 45 1 0.000000401 -0.000001616 -0.000001475 46 1 -0.000000168 0.000001778 -0.000000426 47 1 0.000000174 -0.000000378 -0.000001072 48 1 -0.000000402 0.000003035 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004932 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000048 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 24 DE= -9.09D-12 DEPred=-6.73D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.16D-05 DXMaxT set to 8.72D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00068 0.00242 0.00323 0.00474 0.00531 Eigenvalues --- 0.00731 0.00963 0.01320 0.01353 0.01473 Eigenvalues --- 0.01742 0.01771 0.01871 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02102 0.02121 0.02128 Eigenvalues --- 0.02130 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02258 0.02386 Eigenvalues --- 0.02445 0.02507 0.02929 0.03766 0.04559 Eigenvalues --- 0.04772 0.04920 0.05324 0.05509 0.05544 Eigenvalues --- 0.05622 0.05831 0.05900 0.06482 0.07210 Eigenvalues --- 0.07957 0.08260 0.08452 0.09434 0.12485 Eigenvalues --- 0.14558 0.15252 0.15427 0.15974 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16035 0.16097 0.16125 0.16218 0.17311 Eigenvalues --- 0.18028 0.18953 0.19897 0.20551 0.21958 Eigenvalues --- 0.22372 0.22711 0.22984 0.23914 0.23965 Eigenvalues --- 0.24235 0.24423 0.24864 0.24998 0.25006 Eigenvalues --- 0.25267 0.25443 0.25766 0.26066 0.26373 Eigenvalues --- 0.26692 0.27803 0.28544 0.29376 0.30026 Eigenvalues --- 0.31142 0.31696 0.32973 0.34269 0.34444 Eigenvalues --- 0.34543 0.34630 0.34682 0.34818 0.35115 Eigenvalues --- 0.35259 0.35434 0.35444 0.35532 0.35548 Eigenvalues --- 0.35623 0.35672 0.35703 0.35923 0.36088 Eigenvalues --- 0.36263 0.40771 0.41129 0.41185 0.41790 Eigenvalues --- 0.42078 0.42635 0.44026 0.44362 0.45092 Eigenvalues --- 0.45641 0.46133 0.46531 0.46932 0.47138 Eigenvalues --- 0.47435 0.48050 0.48254 0.49422 0.50478 Eigenvalues --- 0.51273 0.53070 0.53758 0.54929 0.59765 Eigenvalues --- 0.62242 0.63143 1.25748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.75722661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.82685305D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 -0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 0.00000 0.00000 0.00000 2.50840 R14 2.56792 -0.00000 0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 -0.00000 0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 -0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R22 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64252 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 -0.00000 0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 -0.00000 0.00000 -0.00000 -0.00000 2.62612 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04231 0.00000 0.00000 0.00000 0.00000 2.04232 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 0.00000 0.00000 0.00000 0.00000 2.65892 R41 2.65792 0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R44 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R45 2.62421 0.00000 0.00000 0.00000 0.00000 2.62421 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 0.00000 0.00000 0.00000 0.00000 1.55726 A2 1.87676 0.00000 0.00000 0.00000 0.00000 1.87676 A3 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A4 1.90635 -0.00000 0.00000 -0.00000 -0.00000 1.90635 A5 2.27583 0.00000 0.00000 0.00000 0.00000 2.27583 A6 1.96332 0.00000 0.00000 0.00000 0.00000 1.96332 A7 1.79246 0.00000 0.00000 0.00000 0.00000 1.79246 A8 1.79271 -0.00000 0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 -0.00000 0.00000 0.00000 0.00000 1.90415 A11 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A12 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94472 -0.00000 0.00000 -0.00000 -0.00000 1.94472 A16 1.97895 0.00000 0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 0.00000 0.00000 0.00000 0.00000 1.85203 A18 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A19 1.89630 -0.00000 0.00000 -0.00000 -0.00000 1.89630 A20 1.86947 -0.00000 0.00000 0.00000 0.00000 1.86947 A21 1.95467 -0.00000 0.00000 -0.00000 -0.00000 1.95467 A22 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A23 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A24 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14622 -0.00000 0.00000 -0.00000 -0.00000 2.14622 A28 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A29 2.02756 -0.00000 0.00000 -0.00000 -0.00000 2.02756 A30 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A31 1.93236 0.00000 0.00000 0.00000 0.00000 1.93236 A32 1.91828 0.00000 0.00000 0.00000 0.00000 1.91828 A33 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A34 1.89597 -0.00000 0.00000 -0.00000 -0.00000 1.89597 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A38 2.19728 0.00000 0.00000 0.00000 0.00000 2.19728 A39 2.08117 -0.00000 0.00000 -0.00000 -0.00000 2.08117 A40 2.04045 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2.10449 A59 2.25148 -0.00000 0.00000 0.00000 0.00000 2.25148 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06887 A61 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A62 2.12966 -0.00000 0.00000 -0.00000 -0.00000 2.12966 A63 2.12530 -0.00000 0.00000 0.00000 0.00000 2.12530 A64 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A65 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A66 2.00357 0.00000 0.00000 0.00000 0.00000 2.00357 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15655 -0.00000 0.00000 -0.00000 -0.00000 2.15655 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A71 2.07144 0.00000 0.00000 -0.00000 -0.00000 2.07144 A72 2.11100 0.00000 0.00000 0.00000 0.00000 2.11100 A73 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A75 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A76 2.09842 -0.00000 0.00000 -0.00000 -0.00000 2.09842 A77 2.09182 0.00000 0.00000 0.00000 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D120 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-1.470056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760209 -1.786986 2.573208 2 9 0 -3.575328 -1.121606 1.750319 3 9 0 -7.052020 -1.123896 -1.407987 4 8 0 -0.882082 0.264033 -1.287080 5 7 0 -2.113381 2.063890 0.703587 6 7 0 1.549348 -1.024319 0.243235 7 7 0 -1.792707 2.767598 -0.418329 8 7 0 -3.440381 3.816841 0.723890 9 7 0 8.659362 1.015555 -1.650490 10 6 0 -1.571356 -0.221116 -0.150473 11 6 0 -0.894228 -1.580161 0.257948 12 6 0 -1.434166 0.809632 1.006336 13 6 0 -3.057847 -0.467774 -0.480508 14 6 0 -0.816763 -2.550808 -0.934955 15 6 0 0.477707 -1.407053 0.870532 16 6 0 -3.986655 -0.901706 0.470504 17 6 0 -3.548477 -0.268665 -1.777101 18 6 0 2.663054 -0.995925 1.065851 19 6 0 -5.327246 -1.129520 0.193776 20 6 0 -4.886522 -0.483636 -2.107285 21 6 0 -3.096492 2.706240 1.364414 22 6 0 2.422523 -1.378203 2.364395 23 6 0 -5.754061 -0.910637 -1.110500 24 6 0 3.957324 -0.572020 0.501149 25 6 0 -2.619557 3.803935 -0.359002 26 6 0 5.141393 -0.598635 1.260775 27 6 0 4.022607 -0.126315 -0.831277 28 6 0 6.349943 -0.191806 0.713607 29 6 0 5.226662 0.282441 -1.389468 30 6 0 6.401919 0.253360 -0.619592 31 6 0 7.646812 0.673612 -1.188525 32 1 0 -1.536118 -2.020290 1.025673 33 1 0 -0.374377 1.022712 1.159814 34 1 0 -1.860931 0.424498 1.931407 35 1 0 -0.164976 -2.148288 -1.711214 36 1 0 -1.808825 -2.720330 -1.360368 37 1 0 -0.415486 -3.513237 -0.606361 38 1 0 -1.064903 1.222655 -1.355638 39 1 0 -2.850974 0.056596 -2.539197 40 1 0 -6.007449 -1.463942 0.967308 41 1 0 -5.254019 -0.326094 -3.114651 42 1 0 -3.517343 2.339222 2.289723 43 1 0 3.111586 -1.439255 3.193564 44 1 0 -2.622594 4.571420 -1.120460 45 1 0 5.125374 -0.944111 2.288634 46 1 0 3.113816 -0.104277 -1.420297 47 1 0 7.255486 -0.217996 1.309632 48 1 0 5.263737 0.625184 -2.417746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462819 0.000000 3 F 8.793209 4.697051 0.000000 4 O 4.669649 4.289448 6.325274 0.000000 5 N 5.155798 3.657912 6.245869 2.952684 0.000000 6 N 2.575495 5.342572 8.758995 3.148582 4.812957 7 N 6.017550 4.796528 6.616911 2.802108 1.362620 8 N 7.243466 5.045793 6.480719 4.817815 2.198676 9 N 9.385654 12.877135 15.858234 9.577892 11.076673 10 C 3.912363 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395461 2.405891 3.868338 12 C 3.743367 2.977879 6.413093 2.421205 1.458134 13 C 5.063897 2.381569 4.152606 2.433115 2.950156 14 C 3.921412 4.106458 6.413912 2.837532 5.065716 15 C 1.767276 4.157234 7.872015 3.049072 4.334634 16 C 5.266668 1.362157 3.602022 3.753188 3.515429 17 C 6.308349 3.629177 3.625256 2.762888 3.695149 18 C 2.553179 6.277078 10.025912 4.437541 5.684016 19 C 6.568947 2.343524 2.353831 4.888191 4.559244 20 C 7.449249 4.123996 2.363965 4.155392 4.699064 21 C 6.043542 3.876933 6.164604 4.230651 1.347521 22 C 1.724527 6.034662 10.201103 5.191399 5.931334 23 C 7.534813 3.602176 1.348583 5.014699 5.039174 24 C 3.998890 7.655280 11.187271 5.226528 6.621364 25 C 7.160940 5.442764 6.710485 4.051056 2.100729 26 C 4.725403 8.746106 12.493098 6.596818 7.747983 27 C 4.999159 8.086029 11.134412 4.941266 6.693517 28 C 6.103101 10.022490 13.600830 7.517495 8.758774 29 C 6.319378 9.450113 12.358970 6.109630 7.837772 30 C 6.796020 10.346617 13.547210 7.314529 8.805633 31 C 8.223776 11.738656 14.809959 8.539292 10.038643 32 H 2.778923 2.343315 6.095195 3.315829 4.137330 33 H 3.343556 3.897805 7.469434 2.611637 2.077579 34 H 3.488974 2.315683 6.363684 3.367871 2.063706 35 H 4.398043 4.966567 6.969412 2.552141 5.231634 36 H 4.789998 3.918268 5.481055 3.125802 5.219332 37 H 3.804190 4.610688 7.098954 3.866375 5.975212 38 H 5.274922 4.630849 6.430755 0.978305 2.459144 39 H 6.525038 4.506972 4.507991 2.342512 3.884446 40 H 6.963079 2.577889 2.617019 5.859825 5.261075 41 H 8.405765 5.207569 2.604228 4.775154 5.491318 42 H 5.950076 3.503091 6.177393 4.903522 2.136057 43 H 2.456569 6.848261 11.161210 6.239130 6.765522 44 H 8.094187 6.446674 7.220741 4.648734 3.142316 45 H 4.454895 8.719146 12.727382 7.094708 7.997501 46 H 4.931436 7.472109 10.216849 4.015047 6.044454 47 H 6.800514 10.877374 14.591465 8.555425 9.661779 48 H 7.142125 9.927392 12.480255 6.259387 8.138456 6 7 8 9 10 6 N 0.000000 7 N 5.097611 0.000000 8 N 6.968878 2.262831 0.000000 9 N 7.635416 10.669285 12.644709 0.000000 10 C 3.246373 3.008847 4.534630 10.413789 0.000000 11 C 2.506041 4.490838 5.985619 10.082210 1.572359 12 C 3.584280 2.447827 3.626014 10.439370 1.555465 13 C 4.696785 3.474490 4.467084 11.868534 1.542536 14 C 3.052341 5.431834 7.083932 10.150266 2.571436 15 C 1.299385 4.923784 6.531614 8.897419 2.578285 16 C 5.542023 4.366604 4.756817 12.965194 2.585050 17 C 5.535395 3.761367 4.791451 12.275854 2.560701 18 C 1.384862 6.018364 7.780204 6.883333 4.473254 19 C 6.877577 5.296713 5.320505 14.269824 3.879487 20 C 6.872970 4.795288 5.347989 13.636247 3.858543 21 C 6.062833 2.209479 1.327390 12.253497 3.631851 22 C 2.320989 6.534477 8.003336 7.794071 4.859474 23 C 7.428682 5.449848 5.573791 14.551583 4.346506 24 C 2.463623 6.712775 8.604519 5.409169 5.577997 25 C 6.407378 1.327100 1.358887 11.690039 4.164522 26 C 3.757576 7.888768 9.665997 4.843262 6.869872 27 C 2.842182 6.508698 8.582728 4.845046 5.636036 28 C 4.894899 8.737397 10.579215 3.518536 7.968342 29 C 4.230363 7.509371 9.595618 3.519804 6.928327 30 C 5.091599 8.574019 10.553398 2.596101 8.001145 31 C 6.489374 9.699614 11.681741 1.164300 9.319480 32 H 3.335306 5.007480 6.147308 10.969322 2.149788 33 H 2.954856 2.747149 4.171039 9.460777 2.167192 34 H 4.071732 3.319042 3.932016 11.129057 2.198840 35 H 2.832328 5.337321 7.227778 9.374569 2.850931 36 H 4.089660 5.568218 7.052709 11.118630 2.786809 37 H 3.282849 6.432805 8.040497 10.195736 3.518796 38 H 3.799947 1.948100 4.086212 9.730939 1.947663 39 H 5.317250 3.601047 5.013440 11.584354 2.724068 40 H 7.604126 6.131066 5.876713 15.103514 4.740567 41 H 7.618971 5.368590 5.931913 14.054393 4.728570 42 H 6.416610 3.239046 2.154324 12.866605 4.036924 43 H 3.364104 7.402397 8.755232 7.763297 5.881869 44 H 7.111755 2.106056 2.154017 11.840931 5.001437 45 H 4.120443 8.304474 9.924074 5.643231 7.163670 46 H 2.461986 5.772831 7.932855 5.662163 4.855609 47 H 5.860663 9.683462 11.446597 3.500691 8.946791 48 H 4.857815 7.640746 9.788677 3.503048 7.250879 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929676 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173103 3.119454 1.398359 3.839670 4.510645 17 C 3.592560 3.657945 1.400542 3.657821 4.951368 18 C 3.694360 4.477811 5.949695 4.304650 2.232245 19 C 4.456327 4.424550 2.458199 4.861949 5.850855 20 C 4.768135 4.825551 2.447593 4.712802 6.204438 21 C 4.944438 2.547287 3.671457 6.174206 5.471562 22 C 3.934303 4.637348 6.241539 4.770083 2.452503 23 C 5.093024 5.108993 2.804031 5.205563 6.557884 24 C 4.961154 5.588590 7.084288 5.363758 3.597424 25 C 5.687344 3.497877 4.295854 6.630576 6.185401 26 C 6.196594 6.729482 8.383121 6.643180 4.749294 27 C 5.241693 5.833455 7.097356 5.413726 4.135548 28 C 7.390072 7.853720 9.487285 7.722974 5.998717 29 C 6.606705 7.098199 8.367921 6.690057 5.523998 30 C 7.574011 8.022301 9.488232 7.750625 6.330382 31 C 8.951042 9.343452 10.788595 9.060535 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165790 2.591040 34 H 2.784535 1.089134 2.836563 4.261310 3.154245 35 H 2.175356 4.212507 3.564753 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453959 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755944 3.804941 3.775028 39 H 3.785743 3.891685 2.134469 3.675618 4.984841 40 H 5.163500 5.107404 3.433464 5.634102 6.486127 41 H 5.652866 5.732685 3.432485 5.421224 7.064194 42 H 5.135212 2.885542 3.970459 6.450122 5.657658 43 H 4.968323 5.523162 7.245997 5.806216 3.512098 44 H 6.536758 4.481815 5.098280 7.349937 7.022681 45 H 6.384658 6.909955 8.652176 6.948525 4.881203 46 H 4.589026 5.235257 6.253379 4.655161 3.727491 47 H 8.329428 8.755459 10.470522 8.697206 6.895285 48 H 7.067066 7.524644 8.613721 7.018410 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676971 6.869819 0.000000 19 C 1.387683 2.790959 8.038860 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853287 4.589086 5.043036 22 C 6.700107 7.350912 1.374849 8.051854 8.615006 23 C 2.371367 2.391879 8.694343 1.389682 1.388717 24 C 7.950876 7.849809 1.474353 9.306370 9.220919 25 C 4.969919 4.411345 7.278382 5.654743 5.155472 26 C 9.167204 9.211483 2.517538 10.536258 10.579042 27 C 8.151328 7.631263 2.490723 9.459224 9.007134 28 C 10.363798 10.207265 3.789965 11.726308 11.588820 29 C 9.473484 8.800968 3.772916 10.765002 10.167528 30 C 10.509280 10.031088 4.287254 11.838380 11.409878 31 C 11.856288 11.250281 5.719039 13.171493 12.620135 32 H 2.750377 3.869538 4.322497 3.982233 4.837556 33 H 4.150552 4.513096 3.648248 5.486005 5.770830 34 H 2.900302 4.132955 4.820086 4.177281 5.127372 35 H 4.573739 3.871099 4.127685 5.596062 5.022045 36 H 3.376748 3.034916 5.371946 4.162371 3.877229 37 H 4.553348 4.659776 4.313996 5.517945 5.605481 38 H 4.047757 2.927423 4.968237 5.108912 4.252196 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683685 1.082990 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831263 7.128701 4.438572 5.401561 43 H 7.621616 8.392510 2.219208 8.961504 9.642714 44 H 5.860626 4.971404 7.982065 6.445391 5.626080 45 H 9.291742 9.603235 2.749710 10.662086 10.944141 46 H 7.391056 6.673866 2.679394 8.654934 8.038736 47 H 11.294128 11.236375 4.664229 12.664959 12.616428 48 H 9.810358 8.880569 4.639719 11.048437 10.215362 21 22 23 24 25 21 C 0.000000 22 C 6.938456 0.000000 23 C 5.125395 8.896631 0.000000 24 C 7.826145 2.545041 9.850029 0.000000 25 C 2.098229 7.726190 5.711134 7.946333 0.000000 26 C 8.876693 3.036109 11.154874 1.407039 9.068552 27 C 7.970320 3.786795 9.812052 1.406511 7.732286 28 C 9.902392 4.422360 12.261770 2.431939 9.877670 29 C 9.095799 4.971159 11.048870 2.432232 8.661751 30 C 10.008632 5.234670 12.221446 2.813069 9.698532 31 C 11.227986 6.642770 13.494419 4.244870 10.765007 32 H 4.988948 4.227918 4.856502 5.705306 6.083811 33 H 3.207186 3.877894 6.150867 4.662686 3.883663 34 H 2.656019 4.667461 5.117836 6.073778 4.152358 35 H 6.451335 4.888637 5.755911 4.936854 6.578936 36 H 6.207268 5.794779 4.347679 6.428759 6.650266 37 H 7.053626 4.630125 5.960543 5.385053 7.645921 38 H 3.705005 5.724094 5.157444 5.647237 3.173836 39 H 4.724306 7.342591 3.377074 7.482766 4.341584 40 H 5.101154 8.545387 2.165096 10.015465 6.402143 41 H 5.823401 9.489793 2.146708 9.898653 5.620598 42 H 1.080747 7.007627 5.208264 8.218574 3.157079 43 H 7.685776 1.079840 9.869351 2.952367 8.541531 44 H 3.142940 8.543737 6.313408 8.507638 1.081138 45 H 9.043137 2.738536 11.398129 2.167463 9.462445 46 H 7.363528 4.052736 8.909850 2.149940 7.019403 47 H 10.757213 5.080959 13.250853 3.414213 10.792439 48 H 9.408983 5.912270 11.200871 3.414669 8.745810 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831217 6.159126 8.101277 7.541264 8.419549 33 H 5.750015 4.961670 6.847673 6.198264 7.048147 34 H 7.108382 6.523177 8.323540 7.828305 8.649369 35 H 6.276280 4.732707 7.221617 5.922982 7.076982 36 H 7.725122 6.404252 8.789784 7.649545 8.764012 37 H 6.546755 5.587352 7.651487 6.845017 7.788738 38 H 6.977164 5.289370 7.827031 6.361520 7.565364 39 H 8.873953 7.084954 9.762137 8.162174 9.451965 40 H 11.186222 10.277460 12.425290 11.610749 12.627739 41 H 11.281986 9.555601 12.219882 10.639137 11.934068 42 H 9.201273 8.524691 10.307937 9.706926 10.545458 43 H 2.926164 4.330487 4.265358 5.333101 5.313323 44 H 9.627005 8.143159 10.322720 8.948661 10.016903 45 H 1.084483 3.408625 2.132192 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365168 3.259984 0.000000 34 H 10.009656 2.627327 1.778500 0.000000 35 H 8.322281 3.063815 4.282743 4.771182 0.000000 36 H 10.047758 2.501522 4.734904 4.552849 1.775546 37 H 9.103256 2.479564 4.867843 4.902584 1.773849 38 H 8.730599 4.050849 2.616162 3.474965 3.507073 39 H 10.602290 4.330197 4.555173 4.593674 3.572346 40 H 13.987695 4.506188 6.160520 4.657177 6.463536 41 H 13.082080 5.816818 6.625801 6.126919 5.584656 42 H 11.811470 4.952618 3.590004 2.557002 6.883575 43 H 6.650954 5.161250 4.727510 5.458254 5.940996 44 H 10.984455 7.016905 4.779901 5.204900 7.179370 45 H 4.589696 6.865035 5.948940 7.128055 6.740670 46 H 4.605093 5.592473 4.482696 6.021763 3.874673 47 H 2.681210 8.978931 7.731534 9.160157 8.241044 48 H 2.681861 8.068066 6.689192 8.349629 6.136958 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838577 0.000000 39 H 3.191713 4.734043 2.439376 0.000000 40 H 4.962362 6.160040 6.086267 4.956909 0.000000 41 H 4.547443 6.313541 4.800150 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382648 4.734286 43 H 6.825678 5.584000 6.724884 8.405607 9.386885 44 H 7.340939 8.396267 3.700802 4.737996 7.227835 45 H 8.034506 6.758886 7.503008 9.377180 11.223007 46 H 5.574919 4.973879 4.384817 6.070959 9.526113 47 H 9.775086 8.565831 8.854831 10.818014 13.325728 48 H 7.895039 7.256805 6.444899 8.135513 11.952517 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536415 7.683522 0.000000 44 H 5.906507 4.172844 9.360546 0.000000 45 H 11.717902 9.245368 2.262612 10.103168 0.000000 46 H 8.540533 7.981679 4.803112 7.406648 4.302075 47 H 13.269276 11.115475 4.713023 11.243680 2.454193 48 H 10.583656 10.109676 6.354563 8.913469 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479754 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691661 0.0621903 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0474170535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1632 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1648 1447. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 Conv=0.68D-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 0.000000499 -0.000002465 -0.000001698 2 9 0.000000335 -0.000002197 -0.000000472 3 9 -0.000000036 0.000000488 -0.000000087 4 8 -0.000000203 0.000001048 0.000000472 5 7 -0.000000187 -0.000000924 0.000002413 6 7 0.000000127 -0.000000013 -0.000001055 7 7 -0.000000420 0.000000249 0.000002991 8 7 -0.000000334 -0.000001229 0.000004281 9 7 -0.000000406 0.000002681 -0.000000025 10 6 -0.000000005 -0.000000049 0.000000071 11 6 0.000000255 -0.000000380 -0.000001368 12 6 0.000000047 -0.000001201 0.000001060 13 6 0.000000035 0.000000093 0.000000029 14 6 0.000000210 0.000000805 -0.000002296 15 6 0.000000386 -0.000000840 -0.000001415 16 6 0.000000146 -0.000000978 -0.000000293 17 6 -0.000000245 0.000001293 0.000000252 18 6 0.000000278 -0.000000760 -0.000001325 19 6 0.000000111 -0.000000878 -0.000000333 20 6 -0.000000221 0.000001433 0.000000254 21 6 -0.000000253 -0.000001715 0.000003181 22 6 0.000000443 -0.000001989 -0.000001600 23 6 -0.000000028 0.000000332 -0.000000026 24 6 0.000000129 0.000000003 -0.000000996 25 6 -0.000000559 0.000000037 0.000004158 26 6 0.000000185 -0.000000590 -0.000001190 27 6 -0.000000109 0.000001298 -0.000000524 28 6 0.000000081 0.000000070 -0.000000869 29 6 -0.000000306 0.000002004 -0.000000338 30 6 -0.000000168 0.000001384 -0.000000475 31 6 -0.000000091 0.000002184 -0.000000333 32 1 0.000000391 -0.000001205 -0.000001689 33 1 0.000000031 -0.000001200 0.000001147 34 1 0.000000189 -0.000002145 0.000000745 35 1 0.000000031 0.000001640 -0.000001982 36 1 0.000000152 0.000001089 -0.000002338 37 1 0.000000352 0.000000530 -0.000003304 38 1 -0.000000406 0.000001166 0.000001497 39 1 -0.000000335 0.000002128 0.000000507 40 1 0.000000319 -0.000001719 -0.000000549 41 1 -0.000000375 0.000002376 0.000000466 42 1 0.000000010 -0.000002693 0.000002837 43 1 0.000000611 -0.000002736 -0.000001698 44 1 -0.000000732 0.000000752 0.000004918 45 1 0.000000412 -0.000001604 -0.000001509 46 1 -0.000000171 0.000001772 -0.000000421 47 1 0.000000216 -0.000000373 -0.000001067 48 1 -0.000000393 0.000003027 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001349 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 0.000000029 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 25 DE= 1.41D-11 DEPred=-1.47D-12 R=-9.59D+00 Trust test=-9.59D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00242 0.00328 0.00468 0.00523 Eigenvalues --- 0.00732 0.00964 0.01319 0.01352 0.01472 Eigenvalues --- 0.01742 0.01766 0.01872 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02102 0.02121 0.02128 Eigenvalues --- 0.02130 0.02147 0.02162 0.02166 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02259 0.02386 Eigenvalues --- 0.02445 0.02506 0.02927 0.03767 0.04588 Eigenvalues --- 0.04774 0.04923 0.05321 0.05510 0.05550 Eigenvalues --- 0.05622 0.05829 0.05906 0.06497 0.07218 Eigenvalues --- 0.07969 0.08261 0.08432 0.09434 0.12458 Eigenvalues --- 0.14525 0.15242 0.15428 0.15976 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16034 0.16099 0.16120 0.16204 0.17295 Eigenvalues --- 0.18029 0.18927 0.19830 0.20538 0.21959 Eigenvalues --- 0.22363 0.22704 0.22977 0.23915 0.23955 Eigenvalues --- 0.24209 0.24427 0.24853 0.24997 0.24999 Eigenvalues --- 0.25272 0.25432 0.25768 0.26062 0.26427 Eigenvalues --- 0.26706 0.27791 0.28519 0.29350 0.30075 Eigenvalues --- 0.31112 0.31694 0.32733 0.34270 0.34440 Eigenvalues --- 0.34545 0.34626 0.34683 0.34821 0.35115 Eigenvalues --- 0.35245 0.35434 0.35446 0.35532 0.35546 Eigenvalues --- 0.35620 0.35667 0.35703 0.35925 0.36088 Eigenvalues --- 0.36199 0.40821 0.41137 0.41195 0.41790 Eigenvalues --- 0.42096 0.42625 0.44030 0.44365 0.45062 Eigenvalues --- 0.45640 0.46131 0.46529 0.46908 0.47138 Eigenvalues --- 0.47386 0.48041 0.48265 0.49399 0.50500 Eigenvalues --- 0.51277 0.53085 0.53780 0.54939 0.59675 Eigenvalues --- 0.62258 0.63205 1.25775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.25556280D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.11637807D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 -0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 -0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 -0.00000 0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90992 -0.00000 0.00000 0.00000 0.00000 2.90992 R20 2.85807 -0.00000 0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 -0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R25 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R26 2.06095 -0.00000 0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R28 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 0.00000 0.00000 0.00000 0.00000 2.59809 R33 2.78612 -0.00000 0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 -0.00000 0.00000 -0.00000 -0.00000 2.62612 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65892 -0.00000 0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 -0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 0.00000 0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 -0.00000 0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 -0.00000 0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 -0.00000 0.00000 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-0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.182615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786988 2.573206 2 9 0 -3.575330 -1.121610 1.750317 3 9 0 -7.052021 -1.123890 -1.407989 4 8 0 -0.882083 0.264033 -1.287080 5 7 0 -2.113380 2.063888 0.703591 6 7 0 1.549348 -1.024321 0.243233 7 7 0 -1.792706 2.767599 -0.418324 8 7 0 -3.440378 3.816840 0.723899 9 7 0 8.659363 1.015553 -1.650492 10 6 0 -1.571356 -0.221118 -0.150473 11 6 0 -0.894228 -1.580163 0.257946 12 6 0 -1.434165 0.809629 1.006338 13 6 0 -3.057847 -0.467774 -0.480509 14 6 0 -0.816764 -2.550808 -0.934959 15 6 0 0.477707 -1.407056 0.870529 16 6 0 -3.986656 -0.901707 0.470503 17 6 0 -3.548477 -0.268661 -1.777101 18 6 0 2.663054 -0.995926 1.065849 19 6 0 -5.327247 -1.129519 0.193774 20 6 0 -4.886522 -0.483631 -2.107286 21 6 0 -3.096490 2.706237 1.364421 22 6 0 2.422522 -1.378203 2.364394 23 6 0 -5.754062 -0.910633 -1.110502 24 6 0 3.957323 -0.572020 0.501148 25 6 0 -2.619555 3.803936 -0.358993 26 6 0 5.141388 -0.598614 1.260781 27 6 0 4.022611 -0.126335 -0.831284 28 6 0 6.349939 -0.191786 0.713613 29 6 0 5.226665 0.282420 -1.389476 30 6 0 6.401919 0.253360 -0.619593 31 6 0 7.646813 0.673610 -1.188526 32 1 0 -1.536117 -2.020294 1.025670 33 1 0 -0.374376 1.022708 1.159815 34 1 0 -1.860930 0.424493 1.931408 35 1 0 -0.164976 -2.148287 -1.711218 36 1 0 -1.808825 -2.720329 -1.360372 37 1 0 -0.415486 -3.513238 -0.606367 38 1 0 -1.064905 1.222655 -1.355635 39 1 0 -2.850974 0.056601 -2.539196 40 1 0 -6.007450 -1.463942 0.967306 41 1 0 -5.254019 -0.326086 -3.114652 42 1 0 -3.517340 2.339217 2.289729 43 1 0 3.111584 -1.439255 3.193563 44 1 0 -2.622593 4.571423 -1.120449 45 1 0 5.125367 -0.944072 2.288646 46 1 0 3.113822 -0.104312 -1.420309 47 1 0 7.255479 -0.217960 1.309643 48 1 0 5.263743 0.625148 -2.417759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462820 0.000000 3 F 8.793209 4.697051 0.000000 4 O 4.669648 4.289448 6.325273 0.000000 5 N 5.155794 3.657914 6.245868 2.952684 0.000000 6 N 2.575496 5.342574 8.758995 3.148582 4.812956 7 N 6.017548 4.796530 6.616911 2.802109 1.362620 8 N 7.243462 5.045794 6.480719 4.817816 2.198676 9 N 9.385654 12.877137 15.858234 9.577893 11.076674 10 C 3.912361 2.905134 5.695088 1.415041 2.498894 11 C 2.853133 3.102540 6.395462 2.405891 3.868339 12 C 3.743364 2.977881 6.413094 2.421205 1.458134 13 C 5.063896 2.381570 4.152606 2.433115 2.950157 14 C 3.921413 4.106459 6.413914 2.837532 5.065717 15 C 1.767276 4.157236 7.872016 3.049072 4.334634 16 C 5.266668 1.362157 3.602022 3.753188 3.515430 17 C 6.308348 3.629177 3.625256 2.762886 3.695149 18 C 2.553179 6.277079 10.025913 4.437540 5.684014 19 C 6.568948 2.343524 2.353831 4.888190 4.559244 20 C 7.449249 4.123997 2.363965 4.155391 4.699064 21 C 6.043538 3.876934 6.164604 4.230652 1.347521 22 C 1.724527 6.034663 10.201103 5.191398 5.931329 23 C 7.534813 3.602176 1.348583 5.014698 5.039174 24 C 3.998890 7.655282 11.187271 5.226528 6.621362 25 C 7.160937 5.442766 6.710485 4.051057 2.100729 26 C 4.725403 8.746105 12.493097 6.596814 7.747970 27 C 4.999159 8.086034 11.134414 4.941271 6.693527 28 C 6.103102 10.022489 13.600829 7.517492 8.758763 29 C 6.319378 9.450117 12.358972 6.109634 7.837782 30 C 6.796020 10.346618 13.547210 7.314529 8.805632 31 C 8.223776 11.738658 14.809959 8.539293 10.038643 32 H 2.778922 2.343317 6.095197 3.315828 4.137331 33 H 3.343553 3.897807 7.469434 2.611637 2.077579 34 H 3.488971 2.315685 6.363685 3.367870 2.063706 35 H 4.398044 4.966568 6.969413 2.552141 5.231635 36 H 4.789999 3.918269 5.481057 3.125802 5.219333 37 H 3.804192 4.610689 7.098956 3.866375 5.975213 38 H 5.274920 4.630848 6.430752 0.978305 2.459144 39 H 6.525037 4.506972 4.507991 2.342510 3.884446 40 H 6.963079 2.577889 2.617019 5.859824 5.261076 41 H 8.405765 5.207569 2.604227 4.775152 5.491317 42 H 5.950071 3.503092 6.177394 4.903522 2.136057 43 H 2.456569 6.848261 11.161210 6.239128 6.765517 44 H 8.094184 6.446676 7.220741 4.648736 3.142316 45 H 4.454895 8.719142 12.727380 7.094701 7.997480 46 H 4.931436 7.472117 10.216852 4.015058 6.044476 47 H 6.800514 10.877371 14.591463 8.555419 9.661763 48 H 7.142126 9.927398 12.480257 6.259395 8.138474 6 7 8 9 10 6 N 0.000000 7 N 5.097612 0.000000 8 N 6.968877 2.262831 0.000000 9 N 7.635416 10.669285 12.644709 0.000000 10 C 3.246373 3.008848 4.534630 10.413790 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572359 12 C 3.584279 2.447827 3.626014 10.439370 1.555465 13 C 4.696785 3.474491 4.467085 11.868535 1.542536 14 C 3.052341 5.431835 7.083933 10.150265 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542023 4.366605 4.756818 12.965195 2.585051 17 C 5.535395 3.761367 4.791452 12.275854 2.560700 18 C 1.384862 6.018362 7.780201 6.883333 4.473253 19 C 6.877578 5.296714 5.320505 14.269825 3.879487 20 C 6.872970 4.795288 5.347989 13.636246 3.858543 21 C 6.062833 2.209479 1.327390 12.253497 3.631851 22 C 2.320989 6.534473 8.003330 7.794072 4.859472 23 C 7.428682 5.449847 5.573792 14.551584 4.346506 24 C 2.463623 6.712773 8.604516 5.409169 5.577996 25 C 6.407378 1.327100 1.358887 11.690040 4.164524 26 C 3.757577 7.888755 9.665981 4.843262 6.869867 27 C 2.842181 6.508710 8.582740 4.845047 5.636040 28 C 4.894900 8.737386 10.579201 3.518536 7.968338 29 C 4.230363 7.509383 9.595630 3.519805 6.928331 30 C 5.091599 8.574019 10.553397 2.596101 8.001145 31 C 6.489374 9.699614 11.681741 1.164300 9.319481 32 H 3.335306 5.007481 6.147308 10.969322 2.149788 33 H 2.954855 2.747149 4.171039 9.460777 2.167192 34 H 4.071731 3.319042 3.932016 11.129057 2.198840 35 H 2.832329 5.337323 7.227779 9.374568 2.850931 36 H 4.089660 5.568219 7.052711 11.118630 2.786809 37 H 3.282849 6.432807 8.040498 10.195736 3.518796 38 H 3.799948 1.948101 4.086212 9.730941 1.947662 39 H 5.317249 3.601047 5.013440 11.584353 2.724068 40 H 7.604127 6.131067 5.876714 15.103515 4.740567 41 H 7.618971 5.368589 5.931913 14.054392 4.728570 42 H 6.416609 3.239046 2.154324 12.866605 4.036924 43 H 3.364104 7.402392 8.755226 7.763298 5.881868 44 H 7.111755 2.106056 2.154017 11.840932 5.001439 45 H 4.120444 8.304452 9.924047 5.643231 7.163662 46 H 2.461985 5.772856 7.932881 5.662164 4.855618 47 H 5.860664 9.683444 11.446575 3.500691 8.946785 48 H 4.857814 7.640767 9.788700 3.503048 7.250885 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173105 3.119455 1.398359 3.839671 4.510646 17 C 3.592561 3.657944 1.400542 3.657822 4.951368 18 C 3.694360 4.477809 5.949695 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861951 5.850856 20 C 4.768136 4.825551 2.447593 4.712803 6.204438 21 C 4.944439 2.547287 3.671458 6.174207 5.471562 22 C 3.934303 4.637344 6.241538 4.770084 2.452503 23 C 5.093025 5.108994 2.804031 5.205565 6.557885 24 C 4.961154 5.588588 7.084287 5.363759 3.597424 25 C 5.687345 3.497878 4.295855 6.630578 6.185401 26 C 6.196594 6.729472 8.383118 6.643185 4.749295 27 C 5.241693 5.833463 7.097359 5.413720 4.135548 28 C 7.390073 7.853712 9.487282 7.722979 5.998717 29 C 6.606705 7.098206 8.367924 6.690052 5.523998 30 C 7.574011 8.022300 9.488232 7.750625 6.330382 31 C 8.951042 9.343452 10.788595 9.060535 7.743704 32 H 1.093223 2.831825 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165790 2.591039 34 H 2.784535 1.089134 2.836564 4.261310 3.154244 35 H 2.175356 4.212507 3.564754 1.090609 2.761862 36 H 2.180692 4.266414 2.721804 1.092657 3.453959 37 H 2.170946 4.725008 4.033951 1.093282 2.723053 38 H 3.238606 2.426079 2.755942 3.804941 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984840 40 H 5.163501 5.107405 3.433464 5.634103 6.486129 41 H 5.652866 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885542 3.970460 6.450122 5.657658 43 H 4.968323 5.523158 7.245996 5.806217 3.512098 44 H 6.536760 4.481816 5.098281 7.349939 7.022681 45 H 6.384659 6.909938 8.652171 6.948535 4.881204 46 H 4.589024 5.235274 6.253386 4.655150 3.727491 47 H 8.329429 8.755447 10.470518 8.697213 6.895286 48 H 7.067065 7.524656 8.613726 7.018401 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676971 6.869818 0.000000 19 C 1.387683 2.790959 8.038860 0.000000 20 C 2.762163 1.394847 8.205323 2.430285 0.000000 21 C 3.822139 4.350112 6.853284 4.589087 5.043036 22 C 6.700106 7.350911 1.374849 8.051854 8.615005 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950876 7.849808 1.474353 9.306371 9.220919 25 C 4.969920 4.411346 7.278379 5.654744 5.155472 26 C 9.167202 9.211480 2.517538 10.536256 10.579040 27 C 8.151331 7.631265 2.490723 9.459227 9.007136 28 C 10.363796 10.207262 3.789965 11.726306 11.588818 29 C 9.473487 8.800970 3.772916 10.765005 10.167529 30 C 10.509280 10.031088 4.287254 11.838381 11.409877 31 C 11.856289 11.250280 5.719040 13.171494 12.620135 32 H 2.750379 3.869539 4.322497 3.982235 4.837557 33 H 4.150553 4.513096 3.648245 5.486006 5.770830 34 H 2.900303 4.132955 4.820084 4.177282 5.127372 35 H 4.573740 3.871099 4.127686 5.596063 5.022046 36 H 3.376749 3.034918 5.371947 4.162372 3.877231 37 H 4.553349 4.659777 4.313998 5.517947 5.605483 38 H 4.047756 2.927420 4.968236 5.108910 4.252194 39 H 3.356548 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683685 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831264 7.128697 4.438573 5.401562 43 H 7.621615 8.392509 2.219208 8.961504 9.642713 44 H 5.860627 4.971405 7.982063 6.445392 5.626081 45 H 9.291738 9.603231 2.749710 10.662083 10.944137 46 H 7.391062 6.673870 2.679394 8.654939 8.038740 47 H 11.294125 11.236371 4.664229 12.664956 12.616425 48 H 9.810363 8.880572 4.639719 11.048441 10.215365 21 22 23 24 25 21 C 0.000000 22 C 6.938450 0.000000 23 C 5.125395 8.896631 0.000000 24 C 7.826142 2.545041 9.850029 0.000000 25 C 2.098229 7.726186 5.711134 7.946330 0.000000 26 C 8.876679 3.036109 11.154872 1.407039 9.068537 27 C 7.970331 3.786795 9.812054 1.406511 7.732299 28 C 9.902379 4.422360 12.261768 2.431939 9.877656 29 C 9.095810 4.971160 11.048872 2.432232 8.661763 30 C 10.008631 5.234671 12.221446 2.813069 9.698531 31 C 11.227986 6.642770 13.494419 4.244870 10.765007 32 H 4.988948 4.227917 4.856504 5.705305 6.083813 33 H 3.207186 3.877889 6.150867 4.662683 3.883663 34 H 2.656019 4.667457 5.117837 6.073776 4.152359 35 H 6.451335 4.888638 5.755912 4.936855 6.578938 36 H 6.207269 5.794780 4.347680 6.428760 6.650268 37 H 7.053627 4.630128 5.960544 5.385055 7.645923 38 H 3.705004 5.724092 5.157441 5.647236 3.173837 39 H 4.724306 7.342589 3.377074 7.482765 4.341584 40 H 5.101155 8.545387 2.165096 10.015465 6.402143 41 H 5.823401 9.489793 2.146708 9.898652 5.620598 42 H 1.080747 7.007621 5.208264 8.218571 3.157079 43 H 7.685770 1.079840 9.869351 2.952367 8.541526 44 H 3.142940 8.543732 6.313409 8.507636 1.081138 45 H 9.043112 2.738536 11.398126 2.167463 9.462420 46 H 7.363551 4.052737 8.909854 2.149940 7.019431 47 H 10.757193 5.080958 13.250851 3.414214 10.792418 48 H 9.409002 5.912271 11.200874 3.414669 8.745834 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728589 2.459456 2.459781 1.431802 32 H 6.831217 6.159125 8.101278 7.541263 8.419549 33 H 5.750003 4.961680 6.847664 6.198271 7.048146 34 H 7.108372 6.523184 8.323532 7.828311 8.649368 35 H 6.276286 4.732701 7.221622 5.922977 7.076982 36 H 7.725127 6.404247 8.789788 7.649541 8.764012 37 H 6.546765 5.587343 7.651495 6.845009 7.788738 38 H 6.977158 5.289379 7.827026 6.361528 7.565365 39 H 8.873950 7.084956 9.762134 8.162175 9.451964 40 H 11.186220 10.277463 12.425289 11.610752 12.627740 41 H 11.281984 9.555602 12.219880 10.639137 11.934067 42 H 9.201259 8.524701 10.307925 9.706935 10.545457 43 H 2.926163 4.330488 4.265357 5.333102 5.313323 44 H 9.626990 8.143173 10.322706 8.948674 10.016903 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365168 3.259984 0.000000 34 H 10.009656 2.627327 1.778500 0.000000 35 H 8.322281 3.063815 4.282743 4.771182 0.000000 36 H 10.047758 2.501523 4.734904 4.552849 1.775546 37 H 9.103256 2.479564 4.867843 4.902584 1.773849 38 H 8.730601 4.050849 2.616162 3.474964 3.507073 39 H 10.602289 4.330197 4.555171 4.593673 3.572347 40 H 13.987696 4.506191 6.160521 4.657179 6.463538 41 H 13.082079 5.816820 6.625800 6.126919 5.584657 42 H 11.811469 4.952618 3.590004 2.557001 6.883575 43 H 6.650955 5.161249 4.727505 5.458250 5.940997 44 H 10.984455 7.016906 4.779902 5.204900 7.179372 45 H 4.589696 6.865037 5.948920 7.128038 6.740680 46 H 4.605093 5.592472 4.482716 6.021777 3.874659 47 H 2.681211 8.978932 7.731519 9.160145 8.241051 48 H 2.681862 8.068065 6.689206 8.349640 6.136949 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012551 4.838577 0.000000 39 H 3.191714 4.734044 2.439373 0.000000 40 H 4.962363 6.160042 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800147 2.500444 4.304039 42 H 6.468483 7.229114 4.533192 5.382648 4.734287 43 H 6.825679 5.584003 6.724882 8.405606 9.386886 44 H 7.340941 8.396269 3.700803 4.737997 7.227836 45 H 8.034515 6.758902 7.502996 9.377175 11.223004 46 H 5.574908 4.973862 4.384836 6.070963 9.526118 47 H 9.775093 8.565842 8.854822 10.818010 13.325726 48 H 7.895030 7.256792 6.444913 8.135516 11.952521 41 42 43 44 45 41 H 0.000000 42 H 6.271142 0.000000 43 H 10.536414 7.683515 0.000000 44 H 5.906508 4.172844 9.360541 0.000000 45 H 11.717899 9.245343 2.262610 10.103142 0.000000 46 H 8.540535 7.981700 4.803113 7.406677 4.302075 47 H 13.269273 11.115456 4.713023 11.243658 2.454193 48 H 10.583658 10.109693 6.354564 8.913495 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479754 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691660 0.0621903 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0473608481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1634 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2301 2167. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 Conv=0.61D-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 0.000000568 -0.000002449 -0.000001764 2 9 0.000000396 -0.000002169 -0.000000563 3 9 -0.000000062 0.000000469 -0.000000092 4 8 -0.000000175 0.000001207 0.000000465 5 7 -0.000000204 -0.000000928 0.000002367 6 7 0.000000110 -0.000000136 -0.000001120 7 7 -0.000000367 0.000000137 0.000003013 8 7 -0.000000435 -0.000001165 0.000004347 9 7 -0.000000322 0.000002715 -0.000000067 10 6 -0.000000028 -0.000000063 0.000000064 11 6 0.000000234 -0.000000419 -0.000001333 12 6 0.000000012 -0.000001213 0.000001086 13 6 -0.000000017 0.000000058 0.000000123 14 6 0.000000170 0.000000828 -0.000002290 15 6 0.000000253 -0.000000699 -0.000001369 16 6 0.000000197 -0.000000973 -0.000000280 17 6 -0.000000227 0.000001279 0.000000263 18 6 0.000000273 -0.000000667 -0.000001221 19 6 0.000000132 -0.000000878 -0.000000343 20 6 -0.000000218 0.000001438 0.000000252 21 6 -0.000000182 -0.000001726 0.000003151 22 6 0.000000480 -0.000002037 -0.000001555 23 6 -0.000000039 0.000000350 -0.000000020 24 6 0.000000138 -0.000000011 -0.000000985 25 6 -0.000000510 -0.000000064 0.000004164 26 6 0.000000250 -0.000000593 -0.000001170 27 6 -0.000000081 0.000001314 -0.000000564 28 6 0.000000128 0.000000120 -0.000001013 29 6 -0.000000148 0.000002022 -0.000000292 30 6 -0.000000101 0.000001414 -0.000000509 31 6 -0.000000403 0.000002068 -0.000000182 32 1 0.000000357 -0.000001223 -0.000001686 33 1 0.000000001 -0.000001189 0.000001137 34 1 0.000000181 -0.000002137 0.000000765 35 1 0.000000039 0.000001641 -0.000001998 36 1 0.000000157 0.000001092 -0.000002341 37 1 0.000000356 0.000000534 -0.000003297 38 1 -0.000000305 0.000001189 0.000001384 39 1 -0.000000366 0.000002103 0.000000524 40 1 0.000000309 -0.000001721 -0.000000551 41 1 -0.000000376 0.000002375 0.000000462 42 1 -0.000000004 -0.000002696 0.000002834 43 1 0.000000600 -0.000002755 -0.000001728 44 1 -0.000000740 0.000000756 0.000004912 45 1 0.000000404 -0.000001613 -0.000001509 46 1 -0.000000195 0.000001780 -0.000000426 47 1 0.000000173 -0.000000383 -0.000001079 48 1 -0.000000414 0.000003020 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004912 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000026 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 26 DE= -2.46D-11 DEPred=-1.18D-12 R= 2.08D+01 Trust test= 2.08D+01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00069 0.00242 0.00329 0.00468 0.00517 Eigenvalues --- 0.00733 0.00963 0.01315 0.01353 0.01472 Eigenvalues --- 0.01743 0.01772 0.01872 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02102 0.02121 0.02128 Eigenvalues --- 0.02130 0.02147 0.02162 0.02166 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02260 0.02387 Eigenvalues --- 0.02445 0.02508 0.02926 0.03765 0.04596 Eigenvalues --- 0.04780 0.04921 0.05361 0.05510 0.05559 Eigenvalues --- 0.05622 0.05834 0.05902 0.06511 0.07223 Eigenvalues --- 0.07971 0.08262 0.08411 0.09438 0.12455 Eigenvalues --- 0.14497 0.15266 0.15453 0.15975 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16033 0.16098 0.16117 0.16216 0.17286 Eigenvalues --- 0.18023 0.18946 0.19869 0.20544 0.21958 Eigenvalues --- 0.22361 0.22707 0.22985 0.23912 0.23961 Eigenvalues --- 0.24193 0.24425 0.24851 0.24995 0.24999 Eigenvalues --- 0.25265 0.25422 0.25769 0.26073 0.26455 Eigenvalues --- 0.26727 0.27813 0.28520 0.29376 0.30147 Eigenvalues --- 0.31108 0.31710 0.32746 0.34267 0.34437 Eigenvalues --- 0.34545 0.34633 0.34686 0.34819 0.35119 Eigenvalues --- 0.35241 0.35434 0.35446 0.35532 0.35545 Eigenvalues --- 0.35620 0.35667 0.35705 0.35924 0.36091 Eigenvalues --- 0.36188 0.40762 0.41139 0.41155 0.41794 Eigenvalues --- 0.42094 0.42633 0.44038 0.44354 0.45072 Eigenvalues --- 0.45646 0.46139 0.46532 0.46891 0.47140 Eigenvalues --- 0.47354 0.48037 0.48283 0.49414 0.50534 Eigenvalues --- 0.51268 0.53094 0.53778 0.54940 0.59661 Eigenvalues --- 0.62346 0.63216 1.25746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.13637325D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.93150928D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 -0.00000 0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 -0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 -0.00000 0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R22 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 0.00000 0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 0.00000 0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 -0.00000 0.00000 0.00000 0.00000 2.62612 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65892 -0.00000 0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 -0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R44 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 -0.00000 0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R47 2.65793 -0.00000 0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 -0.00000 0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 -0.00000 0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 0.00000 0.00000 0.00000 0.00000 1.55726 A2 1.87676 0.00000 0.00000 0.00000 0.00000 1.87676 A3 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A4 1.90635 0.00000 0.00000 0.00000 0.00000 1.90635 A5 2.27583 0.00000 0.00000 0.00000 0.00000 2.27583 A6 1.96332 0.00000 0.00000 -0.00000 -0.00000 1.96332 A7 1.79246 -0.00000 0.00000 -0.00000 -0.00000 1.79246 A8 1.79271 -0.00000 0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A10 1.90415 -0.00000 0.00000 0.00000 0.00000 1.90415 A11 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A12 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94472 -0.00000 0.00000 -0.00000 -0.00000 1.94472 A16 1.97895 0.00000 0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 -0.00000 0.00000 -0.00000 -0.00000 1.85203 A18 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A19 1.89630 0.00000 0.00000 -0.00000 -0.00000 1.89630 A20 1.86947 -0.00000 0.00000 0.00000 0.00000 1.86947 A21 1.95467 -0.00000 0.00000 -0.00000 -0.00000 1.95467 A22 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A23 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A24 1.89597 0.00000 0.00000 -0.00000 -0.00000 1.89597 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14622 -0.00000 0.00000 -0.00000 -0.00000 2.14622 A28 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A29 2.02756 -0.00000 0.00000 -0.00000 -0.00000 2.02756 A30 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A31 1.93236 0.00000 0.00000 0.00000 0.00000 1.93236 A32 1.91828 -0.00000 0.00000 -0.00000 -0.00000 1.91828 A33 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A34 1.89597 -0.00000 0.00000 -0.00000 -0.00000 1.89597 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A38 2.19728 0.00000 0.00000 -0.00000 -0.00000 2.19728 A39 2.08117 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10449 A59 2.25148 0.00000 0.00000 -0.00000 -0.00000 2.25148 A60 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A61 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A62 2.12966 -0.00000 0.00000 -0.00000 -0.00000 2.12966 A63 2.12530 0.00000 0.00000 -0.00000 -0.00000 2.12530 A64 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A65 2.06960 -0.00000 0.00000 0.00000 0.00000 2.06960 A66 2.00357 0.00000 0.00000 0.00000 0.00000 2.00357 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15655 -0.00000 0.00000 -0.00000 -0.00000 2.15655 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A71 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A72 2.11100 -0.00000 0.00000 -0.00000 -0.00000 2.11100 A73 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A75 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A76 2.09842 -0.00000 0.00000 0.00000 0.00000 2.09842 A77 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A78 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A79 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09831 -0.00000 0.00000 -0.00000 -0.00000 2.09831 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D1 0.00650 -0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.11339 -0.00000 0.00000 -0.00000 -0.00000 3.11339 D3 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13521 D5 -2.79442 -0.00000 0.00000 -0.00000 -0.00000 -2.79442 D6 -0.71685 0.00000 0.00000 -0.00000 -0.00000 -0.71685 D7 1.40812 0.00000 0.00000 -0.00000 -0.00000 1.40812 D8 3.12140 -0.00000 0.00000 -0.00000 -0.00000 3.12140 D9 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D10 -0.99039 0.00000 0.00000 0.00000 0.00000 -0.99039 D11 1.09957 0.00000 0.00000 0.00000 0.00000 1.09958 D12 -3.12686 0.00000 0.00000 0.00000 0.00000 -3.12686 D13 2.12820 0.00000 0.00000 0.00000 0.00000 2.12820 D14 -2.06502 -0.00000 0.00000 -0.00000 -0.00000 -2.06502 D15 -0.00827 0.00000 0.00000 -0.00000 -0.00000 -0.00827 D16 -0.00315 0.00000 0.00000 -0.00000 -0.00000 -0.00315 D17 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D18 -3.12373 0.00000 0.00000 0.00000 0.00000 -3.12373 D19 0.02401 0.00000 0.00000 0.00000 0.00000 0.02402 D20 -0.00755 -0.00000 0.00000 -0.00000 -0.00000 -0.00755 D21 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D22 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D23 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13424 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D25 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D26 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D27 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D28 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92050 -0.00000 0.00000 -0.00000 -0.00000 -0.92050 D31 1.25430 -0.00000 0.00000 -0.00000 -0.00000 1.25430 D32 -2.98164 -0.00000 0.00000 -0.00000 -0.00000 -2.98164 D33 -2.98819 -0.00000 0.00000 -0.00000 -0.00000 -2.98819 D34 -0.81339 -0.00000 0.00000 -0.00000 -0.00000 -0.81339 D35 1.23386 -0.00000 0.00000 -0.00000 -0.00000 1.23385 D36 1.17381 0.00000 0.00000 -0.00000 -0.00000 1.17381 D37 -2.93458 0.00000 0.00000 -0.00000 -0.00000 -2.93458 D38 -0.88733 0.00000 0.00000 0.00000 0.00000 -0.88733 D39 1.15072 0.00000 0.00000 0.00000 0.00000 1.15072 D40 -0.93553 0.00000 0.00000 0.00000 0.00000 -0.93553 D41 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D42 -3.08563 0.00000 0.00000 0.00000 0.00000 -3.08563 D43 1.11131 0.00000 0.00000 0.00000 0.00000 1.11131 D44 -0.98877 0.00000 0.00000 0.00000 0.00000 -0.98877 D45 -0.97574 -0.00000 0.00000 0.00000 0.00000 -0.97574 D46 -3.06198 -0.00000 0.00000 0.00000 0.00000 -3.06198 D47 1.12113 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3.13277 D84 -0.00763 -0.00000 0.00000 -0.00000 -0.00000 -0.00763 D85 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D86 -3.13823 -0.00000 0.00000 0.00000 0.00000 -3.13823 D87 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D88 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D89 -3.07311 0.00000 0.00000 0.00003 0.00003 -3.07308 D90 0.06917 0.00000 0.00000 0.00003 0.00003 0.06920 D91 0.07134 0.00000 0.00000 0.00003 0.00003 0.07137 D92 -3.06956 0.00000 0.00000 0.00003 0.00003 -3.06953 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D95 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D100 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D101 -3.13801 -0.00000 0.00000 0.00000 0.00000 -3.13801 D102 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D103 0.00289 -0.00000 0.00000 0.00000 0.00000 0.00290 D104 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D105 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D106 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D107 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00225 D108 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D109 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D110 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D111 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D112 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D113 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D114 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14030 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D119 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D120 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D121 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-1.880984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760209 -1.786978 2.573211 2 9 0 -3.575328 -1.121604 1.750319 3 9 0 -7.052019 -1.123901 -1.407989 4 8 0 -0.882082 0.264034 -1.287079 5 7 0 -2.113385 2.063891 0.703587 6 7 0 1.549349 -1.024318 0.243236 7 7 0 -1.792712 2.767599 -0.418330 8 7 0 -3.440387 3.816840 0.723890 9 7 0 8.659365 1.015548 -1.650492 10 6 0 -1.571356 -0.221115 -0.150473 11 6 0 -0.894227 -1.580159 0.257950 12 6 0 -1.434168 0.809634 1.006336 13 6 0 -3.057846 -0.467774 -0.480508 14 6 0 -0.816762 -2.550807 -0.934953 15 6 0 0.477707 -1.407049 0.870533 16 6 0 -3.986654 -0.901706 0.470504 17 6 0 -3.548476 -0.268667 -1.777102 18 6 0 2.663055 -0.995923 1.065851 19 6 0 -5.327246 -1.129522 0.193775 20 6 0 -4.886521 -0.483639 -2.107287 21 6 0 -3.096497 2.706240 1.364414 22 6 0 2.422523 -1.378197 2.364397 23 6 0 -5.754060 -0.910640 -1.110501 24 6 0 3.957325 -0.572020 0.501149 25 6 0 -2.619564 3.803934 -0.359003 26 6 0 5.141396 -0.598647 1.260771 27 6 0 4.022607 -0.126306 -0.831274 28 6 0 6.349947 -0.191819 0.713603 29 6 0 5.226662 0.282448 -1.389465 30 6 0 6.401921 0.253357 -0.619592 31 6 0 7.646815 0.673606 -1.188526 32 1 0 -1.536117 -2.020288 1.025674 33 1 0 -0.374378 1.022716 1.159814 34 1 0 -1.860932 0.424500 1.931407 35 1 0 -0.164975 -2.148287 -1.711212 36 1 0 -1.808823 -2.720329 -1.360366 37 1 0 -0.415484 -3.513235 -0.606358 38 1 0 -1.064905 1.222657 -1.355638 39 1 0 -2.850973 0.056594 -2.539198 40 1 0 -6.007448 -1.463943 0.967308 41 1 0 -5.254017 -0.326099 -3.114653 42 1 0 -3.517346 2.339222 2.289723 43 1 0 3.111585 -1.439245 3.193566 44 1 0 -2.622603 4.571419 -1.120461 45 1 0 5.125379 -0.944132 2.288627 46 1 0 3.113814 -0.104258 -1.420291 47 1 0 7.255492 -0.218019 1.309625 48 1 0 5.263735 0.625200 -2.417741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462819 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669648 4.289447 6.325275 0.000000 5 N 5.155795 3.657910 6.245868 2.952684 0.000000 6 N 2.575496 5.342573 8.758994 3.148583 4.812960 7 N 6.017549 4.796526 6.616910 2.802108 1.362620 8 N 7.243463 5.045790 6.480718 4.817815 2.198676 9 N 9.385653 12.877137 15.858235 9.577894 11.076680 10 C 3.912362 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395461 2.405891 3.868338 12 C 3.743364 2.977879 6.413094 2.421205 1.458134 13 C 5.063896 2.381569 4.152606 2.433115 2.950156 14 C 3.921413 4.106458 6.413911 2.837532 5.065716 15 C 1.767276 4.157235 7.872014 3.049072 4.334634 16 C 5.266668 1.362157 3.602022 3.753188 3.515428 17 C 6.308348 3.629177 3.625256 2.762888 3.695150 18 C 2.553179 6.277079 10.025912 4.437541 5.684019 19 C 6.568947 2.343524 2.353831 4.888191 4.559243 20 C 7.449248 4.123997 2.363965 4.155392 4.699065 21 C 6.043539 3.876930 6.164604 4.230652 1.347521 22 C 1.724527 6.034663 10.201103 5.191398 5.931334 23 C 7.534812 3.602176 1.348583 5.014699 5.039174 24 C 3.998890 7.655282 11.187271 5.226529 6.621369 25 C 7.160938 5.442761 6.710483 4.051056 2.100729 26 C 4.725403 8.746109 12.493099 6.596821 7.747994 27 C 4.999159 8.086029 11.134412 4.941265 6.693516 28 C 6.103101 10.022493 13.600831 7.517498 8.758785 29 C 6.319377 9.450113 12.358970 6.109629 7.837773 30 C 6.796019 10.346618 13.547210 7.314531 8.805639 31 C 8.223775 11.738658 14.809959 8.539294 10.038649 32 H 2.778923 2.343315 6.095194 3.315829 4.137330 33 H 3.343554 3.897805 7.469434 2.611637 2.077579 34 H 3.488971 2.315682 6.363685 3.367871 2.063706 35 H 4.398044 4.966567 6.969411 2.552141 5.231634 36 H 4.789999 3.918268 5.481054 3.125803 5.219332 37 H 3.804192 4.610688 7.098952 3.866375 5.975212 38 H 5.274921 4.630848 6.430754 0.978305 2.459145 39 H 6.525038 4.506972 4.507991 2.342513 3.884447 40 H 6.963078 2.577889 2.617019 5.859825 5.261074 41 H 8.405764 5.207569 2.604227 4.775154 5.491318 42 H 5.950072 3.503089 6.177394 4.903522 2.136057 43 H 2.456569 6.848261 11.161209 6.239129 6.765521 44 H 8.094185 6.446672 7.220738 4.648735 3.142316 45 H 4.454895 8.719150 12.727383 7.094711 7.997515 46 H 4.931436 7.472107 10.216848 4.015043 6.044447 47 H 6.800513 10.877377 14.591466 8.555428 9.661793 48 H 7.142125 9.927391 12.480254 6.259386 8.138453 6 7 8 9 10 6 N 0.000000 7 N 5.097615 0.000000 8 N 6.968881 2.262831 0.000000 9 N 7.635416 10.669294 12.644719 0.000000 10 C 3.246374 3.008847 4.534629 10.413791 0.000000 11 C 2.506041 4.490839 5.985618 10.082210 1.572359 12 C 3.584282 2.447827 3.626014 10.439374 1.555465 13 C 4.696786 3.474488 4.467083 11.868536 1.542536 14 C 3.052339 5.431834 7.083932 10.150264 2.571436 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542023 4.366602 4.756815 12.965196 2.585050 17 C 5.535395 3.761367 4.791451 12.275855 2.560701 18 C 1.384862 6.018368 7.780207 6.883333 4.473255 19 C 6.877577 5.296711 5.320503 14.269826 3.879487 20 C 6.872970 4.795287 5.347989 13.636248 3.858543 21 C 6.062836 2.209479 1.327390 12.253505 3.631851 22 C 2.320989 6.534478 8.003336 7.794071 4.859473 23 C 7.428682 5.449846 5.573790 14.551585 4.346506 24 C 2.463623 6.712781 8.604525 5.409169 5.577998 25 C 6.407382 1.327100 1.358887 11.690050 4.164522 26 C 3.757576 7.888780 9.666010 4.843262 6.869875 27 C 2.842182 6.508698 8.582727 4.845046 5.636036 28 C 4.894899 8.737410 10.579229 3.518536 7.968345 29 C 4.230364 7.509373 9.595620 3.519804 6.928327 30 C 5.091599 8.574027 10.553406 2.596101 8.001147 31 C 6.489374 9.699623 11.681750 1.164300 9.319482 32 H 3.335306 5.007480 6.147306 10.969322 2.149788 33 H 2.954859 2.747149 4.171039 9.460782 2.167192 34 H 4.071734 3.319042 3.932016 11.129061 2.198840 35 H 2.832327 5.337322 7.227778 9.374567 2.850931 36 H 4.089659 5.568217 7.052708 11.118629 2.786809 37 H 3.282847 6.432806 8.040497 10.195733 3.518796 38 H 3.799950 1.948101 4.086213 9.730944 1.947663 39 H 5.317250 3.601048 5.013441 11.584355 2.724068 40 H 7.604127 6.131064 5.876710 15.103515 4.740567 41 H 7.618971 5.368589 5.931914 14.054394 4.728570 42 H 6.416612 3.239046 2.154324 12.866611 4.036924 43 H 3.364104 7.402396 8.755231 7.763296 5.881869 44 H 7.111760 2.106056 2.154017 11.840944 5.001437 45 H 4.120442 8.304490 9.924092 5.643231 7.163673 46 H 2.461987 5.772824 7.932848 5.662163 4.855606 47 H 5.860663 9.683478 11.446615 3.500691 8.946795 48 H 4.857815 7.640744 9.788675 3.503048 7.250878 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929676 3.093219 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173103 3.119454 1.398359 3.839669 4.510645 17 C 3.592560 3.657945 1.400542 3.657819 4.951368 18 C 3.694360 4.477813 5.949696 4.304649 2.232245 19 C 4.456327 4.424550 2.458199 4.861949 5.850855 20 C 4.768135 4.825552 2.447593 4.712800 6.204437 21 C 4.944438 2.547287 3.671457 6.174206 5.471562 22 C 3.934303 4.637348 6.241539 4.770083 2.452503 23 C 5.093024 5.108994 2.804031 5.205562 6.557884 24 C 4.961154 5.588593 7.084289 5.363757 3.597424 25 C 5.687344 3.497877 4.295852 6.630576 6.185401 26 C 6.196593 6.729489 8.383123 6.643175 4.749294 27 C 5.241694 5.833454 7.097355 5.413727 4.135549 28 C 7.390072 7.853728 9.487287 7.722970 5.998717 29 C 6.606706 7.098200 8.367921 6.690058 5.523999 30 C 7.574011 8.022305 9.488233 7.750624 6.330382 31 C 8.951042 9.343456 10.788596 9.060533 7.743704 32 H 1.093223 2.831824 2.644720 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784535 1.089134 2.836564 4.261310 3.154244 35 H 2.175356 4.212507 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453959 37 H 2.170946 4.725008 4.033949 1.093282 2.723053 38 H 3.238606 2.426080 2.755943 3.804941 3.775029 39 H 3.785743 3.891686 2.134469 3.675617 4.984840 40 H 5.163500 5.107404 3.433464 5.634101 6.486127 41 H 5.652865 5.732686 3.432485 5.421222 7.064193 42 H 5.135212 2.885542 3.970459 6.450121 5.657658 43 H 4.968323 5.523161 7.245997 5.806216 3.512098 44 H 6.536758 4.481815 5.098278 7.349937 7.022682 45 H 6.384656 6.909965 8.652179 6.948518 4.881202 46 H 4.589027 5.235251 6.253377 4.655167 3.727492 47 H 8.329427 8.755469 10.470525 8.697201 6.895285 48 H 7.067067 7.524641 8.613721 7.018413 6.152142 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869818 0.000000 19 C 1.387683 2.790959 8.038860 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822137 4.350112 6.853290 4.589085 5.043037 22 C 6.700107 7.350912 1.374849 8.051854 8.615005 23 C 2.371367 2.391879 8.694343 1.389682 1.388717 24 C 7.950877 7.849809 1.474353 9.306371 9.220920 25 C 4.969916 4.411344 7.278386 5.654741 5.155471 26 C 9.167206 9.211484 2.517538 10.536260 10.579043 27 C 8.151328 7.631262 2.490723 9.459224 9.007134 28 C 10.363801 10.207267 3.789965 11.726309 11.588821 29 C 9.473484 8.800968 3.772916 10.765002 10.167528 30 C 10.509281 10.031089 4.287253 11.838382 11.409878 31 C 11.856289 11.250282 5.719039 13.171495 12.620136 32 H 2.750377 3.869538 4.322497 3.982233 4.837555 33 H 4.150552 4.513097 3.648250 5.486005 5.770830 34 H 2.900303 4.132956 4.820088 4.177281 5.127373 35 H 4.573739 3.871097 4.127684 5.596061 5.022044 36 H 3.376747 3.034915 5.371946 4.162370 3.877228 37 H 4.553348 4.659775 4.313994 5.517944 5.605480 38 H 4.047756 2.927422 4.968238 5.108911 4.252196 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683685 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746121 4.831265 7.128703 4.438571 5.401563 43 H 7.621616 8.392510 2.219208 8.961504 9.642714 44 H 5.860623 4.971403 7.982069 6.445388 5.626079 45 H 9.291745 9.603237 2.749709 10.662088 10.944142 46 H 7.391054 6.673864 2.679394 8.654933 8.038735 47 H 11.294131 11.236377 4.664229 12.664961 12.616430 48 H 9.810358 8.880568 4.639719 11.048436 10.215361 21 22 23 24 25 21 C 0.000000 22 C 6.938455 0.000000 23 C 5.125395 8.896631 0.000000 24 C 7.826149 2.545041 9.850029 0.000000 25 C 2.098229 7.726191 5.711132 7.946339 0.000000 26 C 8.876705 3.036109 11.154875 1.407039 9.068565 27 C 7.970319 3.786794 9.812052 1.406511 7.732287 28 C 9.902403 4.422360 12.261771 2.431939 9.877684 29 C 9.095800 4.971159 11.048870 2.432232 8.661753 30 C 10.008639 5.234670 12.221447 2.813069 9.698541 31 C 11.227994 6.642769 13.494420 4.244870 10.765017 32 H 4.988947 4.227918 4.856502 5.705306 6.083810 33 H 3.207186 3.877894 6.150867 4.662690 3.883663 34 H 2.656019 4.667460 5.117837 6.073780 4.152358 35 H 6.451335 4.888637 5.755910 4.936852 6.578937 36 H 6.207268 5.794779 4.347678 6.428758 6.650266 37 H 7.053626 4.630125 5.960542 5.385051 7.645921 38 H 3.705006 5.724094 5.157443 5.647240 3.173837 39 H 4.724308 7.342590 3.377074 7.482766 4.341585 40 H 5.101153 8.545387 2.165096 10.015465 6.402140 41 H 5.823402 9.489793 2.146708 9.898652 5.620598 42 H 1.080747 7.007625 5.208265 8.218578 3.157079 43 H 7.685774 1.079840 9.869351 2.952366 8.541531 44 H 3.142940 8.543738 6.313406 8.507646 1.081138 45 H 9.043153 2.738536 11.398131 2.167463 9.462463 46 H 7.363521 4.052735 8.909849 2.149940 7.019396 47 H 10.757228 5.080959 13.250855 3.414213 10.792458 48 H 9.408980 5.912269 11.200870 3.414668 8.745808 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831216 6.159126 8.101277 7.541264 8.419549 33 H 5.750024 4.961669 6.847682 6.198263 7.048151 34 H 7.108388 6.523176 8.323546 7.828305 8.649372 35 H 6.276276 4.732709 7.221613 5.922984 7.076980 36 H 7.725117 6.404254 8.789780 7.649547 8.764010 37 H 6.546748 5.587354 7.651480 6.845018 7.788735 38 H 6.977171 5.289370 7.827038 6.361521 7.565369 39 H 8.873955 7.084953 9.762139 8.162174 9.451966 40 H 11.186223 10.277460 12.425292 11.610749 12.627740 41 H 11.281987 9.555600 12.219883 10.639136 11.934069 42 H 9.201283 8.524690 10.307948 9.706926 10.545464 43 H 2.926164 4.330486 4.265357 5.333100 5.313322 44 H 9.627020 8.143160 10.322736 8.948664 10.016914 45 H 1.084483 3.408625 2.132192 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365173 3.259985 0.000000 34 H 10.009660 2.627326 1.778500 0.000000 35 H 8.322279 3.063815 4.282744 4.771182 0.000000 36 H 10.047757 2.501522 4.734904 4.552849 1.775546 37 H 9.103253 2.479564 4.867843 4.902584 1.773849 38 H 8.730604 4.050849 2.616162 3.474965 3.507074 39 H 10.602291 4.330196 4.555173 4.593675 3.572345 40 H 13.987696 4.506188 6.160520 4.657178 6.463536 41 H 13.082081 5.816818 6.625801 6.126920 5.584654 42 H 11.811476 4.952616 3.590004 2.557001 6.883575 43 H 6.650953 5.161250 4.727509 5.458252 5.940996 44 H 10.984467 7.016904 4.779902 5.204900 7.179371 45 H 4.589696 6.865034 5.948952 7.128064 6.740663 46 H 4.605093 5.592475 4.482689 6.021758 3.874680 47 H 2.681210 8.978930 7.731545 9.160165 8.241038 48 H 2.681861 8.068067 6.689189 8.349626 6.136962 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191712 4.734042 2.439376 0.000000 40 H 4.962361 6.160040 6.086266 4.956909 0.000000 41 H 4.547441 6.313540 4.800149 2.500444 4.304039 42 H 6.468481 7.229113 4.533193 5.382650 4.734285 43 H 6.825679 5.584002 6.724883 8.405607 9.386885 44 H 7.340938 8.396267 3.700802 4.737996 7.227832 45 H 8.034499 6.758875 7.503016 9.377182 11.223009 46 H 5.574924 4.973887 4.384812 6.070957 9.526111 47 H 9.775081 8.565821 8.854839 10.818017 13.325730 48 H 7.895042 7.256809 6.444898 8.135513 11.952517 41 42 43 44 45 41 H 0.000000 42 H 6.271143 0.000000 43 H 10.536414 7.683519 0.000000 44 H 5.906506 4.172844 9.360546 0.000000 45 H 11.717903 9.245382 2.262613 10.103187 0.000000 46 H 8.540531 7.981671 4.803111 7.406641 4.302075 47 H 13.269277 11.115489 4.713023 11.243700 2.454194 48 H 10.583656 10.109672 6.354562 8.913468 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479754 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691662 0.0621903 0.0589816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0473833201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1648 1447. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2582 206. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 Conv=0.16D-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 0.000000527 -0.000002435 -0.000001739 2 9 0.000000310 -0.000002190 -0.000000529 3 9 -0.000000073 0.000000478 -0.000000093 4 8 -0.000000238 0.000001068 0.000000474 5 7 -0.000000201 -0.000000988 0.000002480 6 7 0.000000112 -0.000000001 -0.000001044 7 7 -0.000000465 0.000000239 0.000003056 8 7 -0.000000358 -0.000001202 0.000004253 9 7 -0.000000404 0.000002684 -0.000000027 10 6 -0.000000011 -0.000000078 0.000000106 11 6 0.000000211 -0.000000339 -0.000001345 12 6 0.000000046 -0.000001191 0.000001047 13 6 -0.000000006 0.000000084 -0.000000047 14 6 0.000000212 0.000000776 -0.000002318 15 6 0.000000375 -0.000000884 -0.000001418 16 6 0.000000187 -0.000000979 -0.000000226 17 6 -0.000000210 0.000001288 0.000000301 18 6 0.000000274 -0.000000758 -0.000001274 19 6 0.000000125 -0.000000879 -0.000000329 20 6 -0.000000226 0.000001436 0.000000257 21 6 -0.000000148 -0.000001753 0.000003128 22 6 0.000000455 -0.000002020 -0.000001581 23 6 0.000000002 0.000000345 -0.000000032 24 6 0.000000137 -0.000000001 -0.000000967 25 6 -0.000000553 0.000000092 0.000004115 26 6 0.000000221 -0.000000588 -0.000001184 27 6 -0.000000122 0.000001314 -0.000000571 28 6 0.000000047 0.000000075 -0.000000878 29 6 -0.000000250 0.000001992 -0.000000318 30 6 -0.000000134 0.000001406 -0.000000513 31 6 -0.000000133 0.000002165 -0.000000311 32 1 0.000000414 -0.000001205 -0.000001683 33 1 0.000000030 -0.000001194 0.000001150 34 1 0.000000188 -0.000002143 0.000000738 35 1 0.000000033 0.000001646 -0.000001984 36 1 0.000000157 0.000001091 -0.000002336 37 1 0.000000354 0.000000526 -0.000003304 38 1 -0.000000383 0.000001180 0.000001460 39 1 -0.000000327 0.000002132 0.000000521 40 1 0.000000308 -0.000001723 -0.000000547 41 1 -0.000000380 0.000002376 0.000000463 42 1 0.000000000 -0.000002696 0.000002846 43 1 0.000000597 -0.000002735 -0.000001724 44 1 -0.000000738 0.000000766 0.000004916 45 1 0.000000415 -0.000001591 -0.000001498 46 1 -0.000000179 0.000001761 -0.000000424 47 1 0.000000207 -0.000000364 -0.000001060 48 1 -0.000000404 0.000003018 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004916 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000032 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 27 DE= 1.32D-11 DEPred=-1.88D-12 R=-7.01D+00 Trust test=-7.01D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00241 0.00330 0.00455 0.00510 Eigenvalues --- 0.00736 0.00964 0.01312 0.01356 0.01472 Eigenvalues --- 0.01743 0.01765 0.01873 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02102 0.02121 0.02128 Eigenvalues --- 0.02130 0.02147 0.02162 0.02166 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02261 0.02387 Eigenvalues --- 0.02445 0.02507 0.02927 0.03766 0.04604 Eigenvalues --- 0.04770 0.04917 0.05347 0.05510 0.05553 Eigenvalues --- 0.05622 0.05825 0.05894 0.06523 0.07217 Eigenvalues --- 0.07981 0.08264 0.08394 0.09438 0.12423 Eigenvalues --- 0.14444 0.15243 0.15438 0.15975 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16033 0.16095 0.16113 0.16202 0.17274 Eigenvalues --- 0.18028 0.18894 0.19803 0.20513 0.21955 Eigenvalues --- 0.22360 0.22709 0.22958 0.23912 0.23954 Eigenvalues --- 0.24170 0.24432 0.24853 0.24986 0.24998 Eigenvalues --- 0.25249 0.25420 0.25768 0.26060 0.26482 Eigenvalues --- 0.26744 0.27805 0.28496 0.29364 0.30211 Eigenvalues --- 0.31052 0.31689 0.32658 0.34262 0.34434 Eigenvalues --- 0.34546 0.34631 0.34686 0.34818 0.35117 Eigenvalues --- 0.35225 0.35434 0.35447 0.35525 0.35535 Eigenvalues --- 0.35619 0.35666 0.35704 0.35924 0.36092 Eigenvalues --- 0.36148 0.40754 0.41125 0.41157 0.41791 Eigenvalues --- 0.42116 0.42619 0.44035 0.44299 0.45029 Eigenvalues --- 0.45644 0.46137 0.46525 0.46860 0.47137 Eigenvalues --- 0.47309 0.48035 0.48271 0.49424 0.50512 Eigenvalues --- 0.51275 0.53109 0.53745 0.54951 0.59569 Eigenvalues --- 0.62372 0.63123 1.25679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.56422300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.71139144D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 -0.00000 0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90992 0.00000 0.00000 0.00000 0.00000 2.90992 R20 2.85807 0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 R24 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 -0.00000 0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 -0.00000 0.00000 0.00000 0.00000 2.06482 R28 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 0.00000 0.00000 0.00000 0.00000 2.59809 R33 2.78612 -0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 -0.00000 0.00000 0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 0.00000 0.00000 0.00000 2.65892 R41 2.65792 0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R49 2.65558 0.00000 0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 -0.00000 0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 -0.00000 0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 0.00000 0.00000 0.00000 0.00000 2.10083 A4 1.90635 -0.00000 0.00000 -0.00000 -0.00000 1.90635 A5 2.27583 -0.00000 0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 0.00000 0.00000 0.00000 0.00000 1.96332 A7 1.79246 0.00000 0.00000 0.00000 0.00000 1.79246 A8 1.79271 0.00000 0.00000 0.00000 0.00000 1.79271 A9 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A11 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94472 0.00000 0.00000 0.00000 0.00000 1.94472 A16 1.97895 -0.00000 0.00000 0.00000 0.00000 1.97895 A17 1.85203 -0.00000 0.00000 -0.00000 -0.00000 1.85203 A18 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A19 1.89630 -0.00000 0.00000 0.00000 0.00000 1.89630 A20 1.86947 0.00000 0.00000 -0.00000 -0.00000 1.86947 A21 1.95467 0.00000 0.00000 0.00000 0.00000 1.95467 A22 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A23 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A24 1.89597 -0.00000 0.00000 -0.00000 -0.00000 1.89597 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14622 0.00000 0.00000 0.00000 0.00000 2.14622 A28 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A29 2.02756 0.00000 0.00000 0.00000 0.00000 2.02756 A30 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A31 1.93236 -0.00000 0.00000 -0.00000 -0.00000 1.93236 A32 1.91828 0.00000 0.00000 0.00000 0.00000 1.91828 A33 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A34 1.89597 -0.00000 0.00000 0.00000 0.00000 1.89597 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.97861 0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10671 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A38 2.19728 0.00000 0.00000 0.00000 0.00000 2.19728 A39 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A40 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 A41 2.16156 -0.00000 0.00000 -0.00000 -0.00000 2.16156 A42 2.13328 0.00000 0.00000 0.00000 0.00000 2.13328 A43 2.05839 -0.00000 0.00000 -0.00000 -0.00000 2.05839 A44 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A45 1.99835 -0.00000 0.00000 -0.00000 -0.00000 1.99834 A46 2.07642 -0.00000 0.00000 -0.00000 -0.00000 2.07642 A47 2.20842 0.00000 0.00000 0.00000 0.00000 2.20842 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11183 -0.00000 0.00000 0.00000 0.00000 2.11183 A50 2.12480 0.00000 0.00000 -0.00000 -0.00000 2.12480 A51 2.06774 -0.00000 0.00000 -0.00000 -0.00000 2.06774 A52 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 A53 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A54 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20979 -0.00000 0.00000 0.00000 0.00000 2.20979 A57 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A58 2.10449 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09182 A78 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A79 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A80 2.09138 -0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D1 0.00650 0.00000 0.00000 -0.00000 -0.00000 0.00650 D2 3.11339 0.00000 0.00000 0.00000 0.00000 3.11339 D3 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D4 3.13521 -0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.79442 0.00000 0.00000 -0.00000 -0.00000 -2.79442 D6 -0.71685 -0.00000 0.00000 -0.00000 -0.00000 -0.71685 D7 1.40812 -0.00000 0.00000 -0.00000 -0.00000 1.40812 D8 3.12140 0.00000 0.00000 0.00000 0.00000 3.12140 D9 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D10 -0.99039 -0.00000 0.00000 -0.00000 -0.00000 -0.99039 D11 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3.13875 D120 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.330102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786994 2.573198 2 9 0 -3.575330 -1.121621 1.750312 3 9 0 -7.052021 -1.123883 -1.407995 4 8 0 -0.882084 0.264043 -1.287076 5 7 0 -2.113383 2.063886 0.703606 6 7 0 1.549349 -1.024320 0.243228 7 7 0 -1.792711 2.767603 -0.418306 8 7 0 -3.440383 3.816835 0.723925 9 7 0 8.659369 1.015536 -1.650496 10 6 0 -1.571357 -0.221115 -0.150473 11 6 0 -0.894227 -1.580162 0.257938 12 6 0 -1.434167 0.809625 1.006344 13 6 0 -3.057847 -0.467770 -0.480510 14 6 0 -0.816762 -2.550801 -0.934973 15 6 0 0.477708 -1.407057 0.870522 16 6 0 -3.986656 -0.901711 0.470499 17 6 0 -3.548478 -0.268649 -1.777102 18 6 0 2.663054 -0.995926 1.065846 19 6 0 -5.327247 -1.129522 0.193768 20 6 0 -4.886523 -0.483618 -2.107288 21 6 0 -3.096493 2.706229 1.364439 22 6 0 2.422521 -1.378208 2.364389 23 6 0 -5.754062 -0.910628 -1.110506 24 6 0 3.957324 -0.572020 0.501146 25 6 0 -2.619561 3.803939 -0.358968 26 6 0 5.141378 -0.598553 1.260799 27 6 0 4.022625 -0.126397 -0.831307 28 6 0 6.349929 -0.191729 0.713631 29 6 0 5.226681 0.282353 -1.389499 30 6 0 6.401923 0.253351 -0.619596 31 6 0 7.646817 0.673598 -1.188530 32 1 0 -1.536116 -2.020297 1.025659 33 1 0 -0.374377 1.022705 1.159822 34 1 0 -1.860931 0.424484 1.931412 35 1 0 -0.164976 -2.148274 -1.711229 36 1 0 -1.808824 -2.720319 -1.360386 37 1 0 -0.415485 -3.513231 -0.606386 38 1 0 -1.064908 1.222666 -1.355627 39 1 0 -2.850975 0.056619 -2.539194 40 1 0 -6.007450 -1.463950 0.967298 41 1 0 -5.254019 -0.326067 -3.114652 42 1 0 -3.517342 2.339204 2.289746 43 1 0 3.111583 -1.439268 3.193557 44 1 0 -2.622600 4.571430 -1.120420 45 1 0 5.125346 -0.943956 2.288682 46 1 0 3.113846 -0.104419 -1.420347 47 1 0 7.255460 -0.217856 1.309677 48 1 0 5.263769 0.625031 -2.417799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462818 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669646 4.289448 6.325273 0.000000 5 N 5.155790 3.657914 6.245868 2.952684 0.000000 6 N 2.575495 5.342575 8.758996 3.148584 4.812959 7 N 6.017544 4.796530 6.616909 2.802109 1.362620 8 N 7.243457 5.045794 6.480718 4.817816 2.198676 9 N 9.385655 12.877142 15.858237 9.577898 11.076688 10 C 3.912359 2.905134 5.695088 1.415041 2.498894 11 C 2.853132 3.102539 6.395463 2.405891 3.868339 12 C 3.743359 2.977882 6.413094 2.421205 1.458134 13 C 5.063894 2.381570 4.152606 2.433114 2.950157 14 C 3.921415 4.106458 6.413914 2.837532 5.065717 15 C 1.767276 4.157236 7.872016 3.049072 4.334634 16 C 5.266667 1.362157 3.602022 3.753188 3.515430 17 C 6.308347 3.629177 3.625256 2.762886 3.695149 18 C 2.553180 6.277079 10.025913 4.437541 5.684014 19 C 6.568946 2.343524 2.353831 4.888190 4.559244 20 C 7.449248 4.123997 2.363965 4.155391 4.699063 21 C 6.043533 3.876935 6.164605 4.230652 1.347521 22 C 1.724527 6.034662 10.201103 5.191397 5.931327 23 C 7.534812 3.602176 1.348583 5.014698 5.039174 24 C 3.998890 7.655283 11.187272 5.226530 6.621365 25 C 7.160933 5.442766 6.710483 4.051058 2.100729 26 C 4.725403 8.746097 12.493094 6.596805 7.747941 27 C 4.999160 8.086046 11.134421 4.941289 6.693571 28 C 6.103102 10.022483 13.600826 7.517485 8.758741 29 C 6.319379 9.450129 12.358978 6.109651 7.837824 30 C 6.796021 10.346622 13.547212 7.314534 8.805642 31 C 8.223777 11.738662 14.809961 8.539298 10.038655 32 H 2.778922 2.343316 6.095197 3.315828 4.137331 33 H 3.343549 3.897808 7.469434 2.611637 2.077579 34 H 3.488966 2.315686 6.363686 3.367870 2.063706 35 H 4.398046 4.966568 6.969413 2.552142 5.231635 36 H 4.790001 3.918267 5.481057 3.125802 5.219333 37 H 3.804195 4.610688 7.098956 3.866375 5.975213 38 H 5.274919 4.630848 6.430751 0.978305 2.459144 39 H 6.525036 4.506972 4.507991 2.342510 3.884445 40 H 6.963078 2.577889 2.617019 5.859824 5.261076 41 H 8.405764 5.207569 2.604227 4.775152 5.491316 42 H 5.950065 3.503093 6.177395 4.903522 2.136057 43 H 2.456568 6.848259 11.161209 6.239128 6.765517 44 H 8.094180 6.446676 7.220739 4.648736 3.142316 45 H 4.454896 8.719126 12.727374 7.094683 7.997423 46 H 4.931437 7.472138 10.216863 4.015094 6.044555 47 H 6.800514 10.877360 14.591457 8.555407 9.661723 48 H 7.142127 9.927416 12.480267 6.259421 8.138540 6 7 8 9 10 6 N 0.000000 7 N 5.097615 0.000000 8 N 6.968880 2.262831 0.000000 9 N 7.635416 10.669302 12.644728 0.000000 10 C 3.246374 3.008848 4.534630 10.413794 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572359 12 C 3.584281 2.447827 3.626014 10.439380 1.555465 13 C 4.696787 3.474490 4.467085 11.868539 1.542536 14 C 3.052341 5.431836 7.083934 10.150261 2.571437 15 C 1.299385 4.923786 6.531614 8.897419 2.578285 16 C 5.542024 4.366604 4.756818 12.965199 2.585051 17 C 5.535396 3.761366 4.791451 12.275857 2.560700 18 C 1.384862 6.018363 7.780201 6.883334 4.473254 19 C 6.877579 5.296713 5.320505 14.269829 3.879487 20 C 6.872971 4.795286 5.347989 13.636249 3.858543 21 C 6.062835 2.209479 1.327390 12.253513 3.631851 22 C 2.320989 6.534472 8.003327 7.794073 4.859471 23 C 7.428683 5.449846 5.573792 14.551587 4.346506 24 C 2.463624 6.712777 8.604520 5.409170 5.577997 25 C 6.407382 1.327100 1.358887 11.690059 4.164524 26 C 3.757579 7.888725 9.665946 4.843262 6.869858 27 C 2.842179 6.508759 8.582792 4.845046 5.636057 28 C 4.894901 8.737363 10.579173 3.518536 7.968332 29 C 4.230361 7.509430 9.595682 3.519805 6.928346 30 C 5.091599 8.574031 10.553410 2.596101 8.001149 31 C 6.489374 9.699629 11.681757 1.164300 9.319485 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954857 2.747150 4.171039 9.460788 2.167192 34 H 4.071733 3.319042 3.932016 11.129066 2.198840 35 H 2.832329 5.337324 7.227780 9.374564 2.850931 36 H 4.089660 5.568219 7.052711 11.118626 2.786809 37 H 3.282848 6.432807 8.040498 10.195728 3.518796 38 H 3.799951 1.948102 4.086213 9.730951 1.947662 39 H 5.317251 3.601045 5.013440 11.584356 2.724068 40 H 7.604128 6.131066 5.876714 15.103518 4.740567 41 H 7.618972 5.368587 5.931912 14.054395 4.728570 42 H 6.416610 3.239046 2.154324 12.866619 4.036924 43 H 3.364104 7.402393 8.755225 7.763301 5.881867 44 H 7.111759 2.106056 2.154017 11.840953 5.001439 45 H 4.120448 8.304395 9.923977 5.643230 7.163645 46 H 2.461981 5.772945 7.932973 5.662164 4.855648 47 H 5.860665 9.683403 11.446523 3.500691 8.946773 48 H 4.857812 7.640843 9.788784 3.503048 7.250908 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173105 3.119455 1.398359 3.839670 4.510646 17 C 3.592561 3.657944 1.400542 3.657822 4.951368 18 C 3.694360 4.477809 5.949695 4.304652 2.232245 19 C 4.456328 4.424551 2.458199 4.861950 5.850856 20 C 4.768136 4.825551 2.447593 4.712803 6.204438 21 C 4.944439 2.547286 3.671458 6.174207 5.471562 22 C 3.934303 4.637342 6.241537 4.770085 2.452503 23 C 5.093025 5.108994 2.804031 5.205565 6.557886 24 C 4.961154 5.588591 7.084289 5.363759 3.597424 25 C 5.687345 3.497878 4.295855 6.630579 6.185402 26 C 6.196597 6.729450 8.383111 6.643201 4.749296 27 C 5.241691 5.833496 7.097371 5.413700 4.135547 28 C 7.390075 7.853696 9.487277 7.722990 5.998719 29 C 6.606703 7.098237 8.367936 6.690034 5.523997 30 C 7.574011 8.022308 9.488235 7.750622 6.330382 31 C 8.951042 9.343460 10.788598 9.060531 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165790 2.591039 34 H 2.784536 1.089134 2.836564 4.261310 3.154244 35 H 2.175357 4.212508 3.564754 1.090609 2.761862 36 H 2.180692 4.266414 2.721804 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755941 3.804941 3.775030 39 H 3.785744 3.891684 2.134469 3.675620 4.984841 40 H 5.163501 5.107406 3.433464 5.634103 6.486129 41 H 5.652867 5.732685 3.432485 5.421226 7.064194 42 H 5.135212 2.885541 3.970460 6.450122 5.657657 43 H 4.968322 5.523157 7.245995 5.806217 3.512098 44 H 6.536760 4.481816 5.098281 7.349939 7.022682 45 H 6.384665 6.909895 8.652158 6.948565 4.881207 46 H 4.589020 5.235334 6.253408 4.655110 3.727488 47 H 8.329432 8.755418 10.470508 8.697233 6.895287 48 H 7.067061 7.524703 8.613744 7.018371 6.152139 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869818 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822139 4.350112 6.853284 4.589087 5.043036 22 C 6.700105 7.350911 1.374849 8.051854 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950877 7.849809 1.474354 9.306372 9.220920 25 C 4.969920 4.411345 7.278380 5.654743 5.155471 26 C 9.167195 9.211474 2.517539 10.536251 10.579036 27 C 8.151342 7.631275 2.490723 9.459236 9.007144 28 C 10.363791 10.207258 3.789965 11.726302 11.588815 29 C 9.473498 8.800979 3.772916 10.765013 10.167537 30 C 10.509283 10.031090 4.287254 11.838384 11.409879 31 C 11.856292 11.250283 5.719040 13.171497 12.620138 32 H 2.750379 3.869540 4.322497 3.982235 4.837558 33 H 4.150554 4.513096 3.648245 5.486006 5.770829 34 H 2.900304 4.132956 4.820084 4.177283 5.127373 35 H 4.573740 3.871100 4.127687 5.596062 5.022046 36 H 3.376748 3.034918 5.371948 4.162371 3.877231 37 H 4.553348 4.659778 4.313999 5.517946 5.605483 38 H 4.047755 2.927419 4.968237 5.108909 4.252192 39 H 3.356548 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082990 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746123 4.831264 7.128696 4.438574 5.401563 43 H 7.621614 8.392509 2.219209 8.961503 9.642713 44 H 5.860626 4.971403 7.982064 6.445391 5.626079 45 H 9.291725 9.603221 2.749711 10.662073 10.944130 46 H 7.391082 6.673889 2.679394 8.654955 8.038754 47 H 11.294115 11.236363 4.664230 12.664948 12.616419 48 H 9.810380 8.880588 4.639719 11.048455 10.215377 21 22 23 24 25 21 C 0.000000 22 C 6.938447 0.000000 23 C 5.125395 8.896630 0.000000 24 C 7.826145 2.545041 9.850030 0.000000 25 C 2.098229 7.726184 5.711133 7.946334 0.000000 26 C 8.876646 3.036108 11.154868 1.407039 9.068503 27 C 7.970378 3.786797 9.812063 1.406511 7.732353 28 C 9.902354 4.422360 12.261765 2.431939 9.877630 29 C 9.095855 4.971161 11.048880 2.432233 8.661817 30 C 10.008642 5.234672 12.221448 2.813070 9.698544 31 C 11.227999 6.642771 13.494422 4.244870 10.765024 32 H 4.988948 4.227917 4.856504 5.705306 6.083812 33 H 3.207186 3.877886 6.150867 4.662686 3.883663 34 H 2.656019 4.667454 5.117837 6.073778 4.152358 35 H 6.451336 4.888640 5.755912 4.936855 6.578939 36 H 6.207269 5.794781 4.347680 6.428760 6.650268 37 H 7.053627 4.630130 5.960544 5.385054 7.645923 38 H 3.705005 5.724092 5.157440 5.647240 3.173837 39 H 4.724306 7.342589 3.377074 7.482766 4.341583 40 H 5.101156 8.545386 2.165096 10.015466 6.402143 41 H 5.823401 9.489792 2.146708 9.898653 5.620596 42 H 1.080747 7.007617 5.208266 8.218573 3.157079 43 H 7.685768 1.079840 9.869350 2.952368 8.541526 44 H 3.142940 8.543730 6.313407 8.507641 1.081138 45 H 9.043048 2.738534 11.398119 2.167464 9.462354 46 H 7.363633 4.052739 8.909868 2.149940 7.019525 47 H 10.757147 5.080958 13.250844 3.414214 10.792370 48 H 9.409075 5.912273 11.200886 3.414669 8.745920 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831220 6.159122 8.101280 7.541260 8.419549 33 H 5.749976 4.961719 6.847644 6.198307 7.048154 34 H 7.108350 6.523213 8.323517 7.828339 8.649374 35 H 6.276303 4.732679 7.221634 5.922957 7.076979 36 H 7.725141 6.404229 8.789799 7.649524 8.764009 37 H 6.546789 5.587311 7.651513 6.844980 7.788733 38 H 6.977142 5.289412 7.827014 6.361558 7.565373 39 H 8.873945 7.084966 9.762130 8.162185 9.451967 40 H 11.186215 10.277472 12.425285 11.610760 12.627743 41 H 11.281981 9.555609 12.219878 10.639144 11.934069 42 H 9.201226 8.524744 10.307900 9.706977 10.545466 43 H 2.926161 4.330491 4.265358 5.333106 5.313326 44 H 9.626955 8.143229 10.322679 8.948731 10.016917 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397587 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365178 3.259984 0.000000 34 H 10.009664 2.627327 1.778500 0.000000 35 H 8.322277 3.063815 4.282744 4.771183 0.000000 36 H 10.047754 2.501522 4.734904 4.552849 1.775546 37 H 9.103249 2.479564 4.867843 4.902584 1.773849 38 H 8.730610 4.050848 2.616162 3.474964 3.507074 39 H 10.602292 4.330198 4.555171 4.593673 3.572348 40 H 13.987699 4.506191 6.160522 4.657180 6.463537 41 H 13.082082 5.816820 6.625800 6.126919 5.584657 42 H 11.811482 4.952617 3.590003 2.557001 6.883576 43 H 6.650958 5.161248 4.727505 5.458248 5.940998 44 H 10.984474 7.016906 4.779902 5.204900 7.179373 45 H 4.589695 6.865043 5.948868 7.127996 6.740711 46 H 4.605093 5.592466 4.482787 6.021829 3.874613 47 H 2.681210 8.978935 7.731485 9.160116 8.241071 48 H 2.681862 8.068060 6.689260 8.349682 6.136915 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012551 4.838578 0.000000 39 H 3.191715 4.734045 2.439371 0.000000 40 H 4.962362 6.160041 6.086264 4.956909 0.000000 41 H 4.547446 6.313544 4.800145 2.500444 4.304039 42 H 6.468483 7.229114 4.533192 5.382648 4.734289 43 H 6.825679 5.584004 6.724883 8.405606 9.386885 44 H 7.340941 8.396269 3.700804 4.737995 7.227835 45 H 8.034543 6.758950 7.502965 9.377166 11.222994 46 H 5.574872 4.973802 4.384897 6.070983 9.526133 47 H 9.775112 8.565874 8.854800 10.818002 13.325718 48 H 7.895002 7.256745 6.444961 8.135533 11.952535 41 42 43 44 45 41 H 0.000000 42 H 6.271142 0.000000 43 H 10.536414 7.683513 0.000000 44 H 5.906505 4.172844 9.360542 0.000000 45 H 11.717894 9.245279 2.262603 10.103075 0.000000 46 H 8.540548 7.981775 4.803118 7.406776 4.302076 47 H 13.269268 11.115410 4.713021 11.243607 2.454192 48 H 10.583669 10.109761 6.354569 8.913589 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691661 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471095658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3255 508. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3160 597. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 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 0.000000669 -0.000002469 -0.000001778 2 9 0.000000394 -0.000002159 -0.000000621 3 9 -0.000000092 0.000000463 -0.000000105 4 8 -0.000000171 0.000001227 0.000000407 5 7 -0.000000066 -0.000000860 0.000002056 6 7 0.000000319 -0.000000058 -0.000001250 7 7 -0.000000539 0.000000047 0.000003383 8 7 -0.000000586 -0.000000791 0.000004248 9 7 -0.000000327 0.000002721 -0.000000062 10 6 0.000000006 -0.000000028 0.000000153 11 6 0.000000215 -0.000000398 -0.000001381 12 6 -0.000000078 -0.000001020 0.000001078 13 6 -0.000000065 0.000000037 0.000000117 14 6 0.000000157 0.000000811 -0.000002284 15 6 0.000000018 -0.000000733 -0.000001219 16 6 0.000000215 -0.000000990 -0.000000182 17 6 -0.000000250 0.000001286 0.000000217 18 6 0.000000455 -0.000000773 -0.000000958 19 6 0.000000095 -0.000000870 -0.000000407 20 6 -0.000000235 0.000001432 0.000000258 21 6 0.000000071 -0.000002110 0.000003179 22 6 0.000000396 -0.000001950 -0.000001682 23 6 0.000000044 0.000000358 0.000000033 24 6 0.000000011 -0.000000018 -0.000001104 25 6 -0.000000370 -0.000000220 0.000004031 26 6 0.000000221 -0.000000599 -0.000001192 27 6 -0.000000070 0.000001309 -0.000000481 28 6 0.000000148 0.000000073 -0.000000951 29 6 -0.000000304 0.000002030 -0.000000298 30 6 -0.000000167 0.000001383 -0.000000448 31 6 -0.000000217 0.000002127 -0.000000273 32 1 0.000000356 -0.000001239 -0.000001674 33 1 -0.000000029 -0.000001216 0.000001137 34 1 0.000000183 -0.000002172 0.000000766 35 1 0.000000059 0.000001658 -0.000002019 36 1 0.000000148 0.000001093 -0.000002346 37 1 0.000000364 0.000000524 -0.000003293 38 1 -0.000000271 0.000001177 0.000001408 39 1 -0.000000367 0.000002089 0.000000529 40 1 0.000000323 -0.000001718 -0.000000548 41 1 -0.000000373 0.000002373 0.000000466 42 1 -0.000000089 -0.000002697 0.000002940 43 1 0.000000572 -0.000002724 -0.000001789 44 1 -0.000000772 0.000000793 0.000004917 45 1 0.000000392 -0.000001645 -0.000001488 46 1 -0.000000175 0.000001799 -0.000000429 47 1 0.000000185 -0.000000394 -0.000001083 48 1 -0.000000403 0.000003041 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004917 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000063 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 28 DE= -9.09D-12 DEPred=-1.33D-11 R= 6.84D-01 Trust test= 6.84D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00068 0.00242 0.00324 0.00477 0.00519 Eigenvalues --- 0.00734 0.00963 0.01309 0.01358 0.01474 Eigenvalues --- 0.01743 0.01777 0.01873 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02102 0.02121 0.02128 Eigenvalues --- 0.02131 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02262 0.02387 Eigenvalues --- 0.02445 0.02516 0.02928 0.03767 0.04602 Eigenvalues --- 0.04775 0.04923 0.05378 0.05509 0.05559 Eigenvalues --- 0.05622 0.05841 0.05898 0.06530 0.07230 Eigenvalues --- 0.07974 0.08266 0.08370 0.09438 0.12458 Eigenvalues --- 0.14417 0.15320 0.15484 0.15975 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16004 0.16011 Eigenvalues --- 0.16041 0.16100 0.16118 0.16230 0.17267 Eigenvalues --- 0.18019 0.18980 0.19923 0.20584 0.21954 Eigenvalues --- 0.22359 0.22711 0.22983 0.23912 0.23959 Eigenvalues --- 0.24170 0.24429 0.24874 0.24996 0.25026 Eigenvalues --- 0.25257 0.25423 0.25771 0.26106 0.26498 Eigenvalues --- 0.26753 0.27809 0.28548 0.29424 0.30280 Eigenvalues --- 0.31086 0.31680 0.32761 0.34261 0.34433 Eigenvalues --- 0.34547 0.34639 0.34683 0.34817 0.35115 Eigenvalues --- 0.35256 0.35434 0.35448 0.35533 0.35549 Eigenvalues --- 0.35620 0.35666 0.35709 0.35931 0.36091 Eigenvalues --- 0.36188 0.40789 0.41098 0.41178 0.41800 Eigenvalues --- 0.42108 0.42661 0.44020 0.44352 0.45063 Eigenvalues --- 0.45651 0.46135 0.46506 0.46906 0.47146 Eigenvalues --- 0.47341 0.47982 0.48151 0.49447 0.50311 Eigenvalues --- 0.51297 0.53101 0.53822 0.54967 0.59655 Eigenvalues --- 0.62384 0.63231 1.25712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.78007220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34876 0.65124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 0.00000 3.25888 R3 2.57410 -0.00000 -0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 0.00000 -0.00000 0.00000 2.67404 R6 1.84873 -0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 -0.00000 -0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 -0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 0.00000 -0.00000 0.00000 -0.00000 2.61701 R12 2.50785 -0.00000 -0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 0.00000 0.00000 0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 -0.00000 -0.00000 0.00000 -0.00000 2.97133 R17 2.93940 -0.00000 -0.00000 0.00000 -0.00000 2.93940 R18 2.91497 0.00000 -0.00000 0.00000 0.00000 2.91497 R19 2.90992 -0.00000 -0.00000 0.00000 -0.00000 2.90992 R20 2.85807 0.00000 -0.00000 0.00000 -0.00000 2.85807 R21 2.06589 0.00000 0.00000 -0.00000 0.00000 2.06589 R22 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 -0.00000 -0.00000 0.00000 -0.00000 2.64251 R25 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 0.00000 -0.00000 0.00000 0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 -0.00000 -0.00000 0.00000 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2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R51 2.70571 0.00000 -0.00000 0.00000 0.00000 2.70571 A1 1.55726 0.00000 0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 0.00000 0.00000 -0.00000 0.00000 1.87676 A3 2.10083 -0.00000 -0.00000 0.00000 -0.00000 2.10082 A4 1.90635 0.00000 0.00000 -0.00000 0.00000 1.90635 A5 2.27583 0.00000 0.00000 -0.00000 0.00000 2.27583 A6 1.96332 -0.00000 -0.00000 0.00000 -0.00000 1.96332 A7 1.79246 0.00000 -0.00000 0.00000 0.00000 1.79246 A8 1.79271 -0.00000 -0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 -0.00000 0.00000 0.00000 0.00000 1.90415 A11 1.93090 0.00000 0.00000 -0.00000 0.00000 1.93090 A12 1.91942 0.00000 -0.00000 0.00000 0.00000 1.91942 A13 1.90960 -0.00000 -0.00000 0.00000 -0.00000 1.90960 A14 1.92845 -0.00000 -0.00000 0.00000 -0.00000 1.92845 A15 1.94472 -0.00000 -0.00000 -0.00000 -0.00000 1.94472 A16 1.97895 0.00000 -0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 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 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.634600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786984 2.573206 2 9 0 -3.575329 -1.121611 1.750317 3 9 0 -7.052020 -1.123893 -1.407990 4 8 0 -0.882083 0.264036 -1.287079 5 7 0 -2.113383 2.063889 0.703593 6 7 0 1.549349 -1.024320 0.243233 7 7 0 -1.792710 2.767600 -0.418322 8 7 0 -3.440383 3.816839 0.723901 9 7 0 8.659366 1.015546 -1.650493 10 6 0 -1.571356 -0.221116 -0.150473 11 6 0 -0.894227 -1.580161 0.257945 12 6 0 -1.434167 0.809630 1.006339 13 6 0 -3.057847 -0.467773 -0.480509 14 6 0 -0.816762 -2.550805 -0.934960 15 6 0 0.477707 -1.407053 0.870529 16 6 0 -3.986655 -0.901708 0.470503 17 6 0 -3.548477 -0.268660 -1.777102 18 6 0 2.663054 -0.995924 1.065849 19 6 0 -5.327247 -1.129522 0.193773 20 6 0 -4.886522 -0.483631 -2.107287 21 6 0 -3.096494 2.706236 1.364422 22 6 0 2.422522 -1.378200 2.364394 23 6 0 -5.754061 -0.910635 -1.110502 24 6 0 3.957324 -0.572020 0.501148 25 6 0 -2.619560 3.803936 -0.358991 26 6 0 5.141389 -0.598613 1.260781 27 6 0 4.022613 -0.126338 -0.831285 28 6 0 6.349940 -0.191787 0.713613 29 6 0 5.226668 0.282415 -1.389477 30 6 0 6.401921 0.253356 -0.619593 31 6 0 7.646815 0.673605 -1.188527 32 1 0 -1.536117 -2.020292 1.025669 33 1 0 -0.374378 1.022710 1.159817 34 1 0 -1.860932 0.424494 1.931409 35 1 0 -0.164975 -2.148283 -1.711218 36 1 0 -1.808824 -2.720326 -1.360373 37 1 0 -0.415484 -3.513234 -0.606369 38 1 0 -1.064906 1.222659 -1.355634 39 1 0 -2.850974 0.056603 -2.539196 40 1 0 -6.007449 -1.463946 0.967304 41 1 0 -5.254018 -0.326086 -3.114652 42 1 0 -3.517343 2.339216 2.289730 43 1 0 3.111584 -1.439252 3.193563 44 1 0 -2.622598 4.571423 -1.120447 45 1 0 5.125367 -0.944069 2.288647 46 1 0 3.113825 -0.104315 -1.420311 47 1 0 7.255480 -0.217960 1.309644 48 1 0 5.263746 0.625141 -2.417761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462819 0.000000 3 F 8.793209 4.697051 0.000000 4 O 4.669647 4.289448 6.325274 0.000000 5 N 5.155793 3.657913 6.245869 2.952684 0.000000 6 N 2.575496 5.342574 8.758996 3.148583 4.812959 7 N 6.017546 4.796529 6.616911 2.802108 1.362620 8 N 7.243461 5.045793 6.480719 4.817815 2.198676 9 N 9.385654 12.877139 15.858236 9.577895 11.076681 10 C 3.912360 2.905134 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743362 2.977881 6.413094 2.421205 1.458134 13 C 5.063895 2.381570 4.152606 2.433115 2.950156 14 C 3.921414 4.106458 6.413913 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049072 4.334634 16 C 5.266667 1.362157 3.602022 3.753188 3.515430 17 C 6.308348 3.629177 3.625256 2.762887 3.695149 18 C 2.553179 6.277079 10.025913 4.437541 5.684016 19 C 6.568947 2.343524 2.353831 4.888190 4.559244 20 C 7.449248 4.123997 2.363965 4.155392 4.699064 21 C 6.043536 3.876934 6.164604 4.230652 1.347521 22 C 1.724527 6.034662 10.201103 5.191398 5.931330 23 C 7.534812 3.602176 1.348583 5.014699 5.039174 24 C 3.998890 7.655282 11.187271 5.226529 6.621366 25 C 7.160935 5.442765 6.710484 4.051057 2.100729 26 C 4.725403 8.746105 12.493097 6.596815 7.747974 27 C 4.999159 8.086035 11.134415 4.941273 6.693533 28 C 6.103101 10.022490 13.600829 7.517493 8.758768 29 C 6.319378 9.450119 12.358973 6.109637 7.837789 30 C 6.796020 10.346619 13.547211 7.314531 8.805638 31 C 8.223776 11.738659 14.809960 8.539295 10.038649 32 H 2.778923 2.343316 6.095196 3.315828 4.137331 33 H 3.343551 3.897807 7.469434 2.611637 2.077579 34 H 3.488969 2.315684 6.363685 3.367871 2.063706 35 H 4.398045 4.966568 6.969412 2.552141 5.231634 36 H 4.790000 3.918268 5.481056 3.125802 5.219332 37 H 3.804194 4.610688 7.098955 3.866375 5.975213 38 H 5.274920 4.630848 6.430753 0.978305 2.459144 39 H 6.525037 4.506972 4.507991 2.342511 3.884446 40 H 6.963078 2.577889 2.617019 5.859825 5.261075 41 H 8.405764 5.207569 2.604227 4.775153 5.491317 42 H 5.950069 3.503092 6.177394 4.903522 2.136057 43 H 2.456569 6.848260 11.161209 6.239128 6.765518 44 H 8.094182 6.446675 7.220740 4.648735 3.142316 45 H 4.454895 8.719142 12.727380 7.094701 7.997481 46 H 4.931436 7.472118 10.216853 4.015061 6.044483 47 H 6.800514 10.877371 14.591463 8.555421 9.661766 48 H 7.142126 9.927400 12.480259 6.259398 8.138482 6 7 8 9 10 6 N 0.000000 7 N 5.097614 0.000000 8 N 6.968880 2.262831 0.000000 9 N 7.635416 10.669293 12.644719 0.000000 10 C 3.246374 3.008847 4.534630 10.413792 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584281 2.447827 3.626014 10.439375 1.555465 13 C 4.696786 3.474490 4.467084 11.868537 1.542536 14 C 3.052340 5.431834 7.083933 10.150263 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542024 4.366604 4.756817 12.965197 2.585050 17 C 5.535396 3.761367 4.791451 12.275856 2.560701 18 C 1.384862 6.018365 7.780204 6.883333 4.473254 19 C 6.877578 5.296713 5.320505 14.269827 3.879487 20 C 6.872970 4.795287 5.347989 13.636248 3.858543 21 C 6.062835 2.209479 1.327390 12.253505 3.631851 22 C 2.320989 6.534474 8.003331 7.794072 4.859472 23 C 7.428683 5.449847 5.573791 14.551585 4.346506 24 C 2.463623 6.712778 8.604521 5.409169 5.577997 25 C 6.407381 1.327099 1.358887 11.690050 4.164523 26 C 3.757577 7.888758 9.665985 4.843262 6.869869 27 C 2.842181 6.508717 8.582748 4.845046 5.636043 28 C 4.894900 8.737391 10.579207 3.518536 7.968340 29 C 4.230363 7.509391 9.595639 3.519805 6.928334 30 C 5.091599 8.574026 10.553405 2.596101 8.001147 31 C 6.489374 9.699622 11.681749 1.164300 9.319483 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954858 2.747149 4.171039 9.460782 2.167192 34 H 4.071733 3.319042 3.932016 11.129062 2.198840 35 H 2.832328 5.337322 7.227779 9.374566 2.850931 36 H 4.089659 5.568218 7.052710 11.118628 2.786809 37 H 3.282847 6.432806 8.040498 10.195732 3.518796 38 H 3.799950 1.948101 4.086212 9.730945 1.947663 39 H 5.317250 3.601046 5.013440 11.584355 2.724068 40 H 7.604127 6.131066 5.876713 15.103516 4.740567 41 H 7.618972 5.368589 5.931913 14.054394 4.728570 42 H 6.416611 3.239046 2.154324 12.866612 4.036924 43 H 3.364104 7.402393 8.755227 7.763298 5.881868 44 H 7.111758 2.106056 2.154017 11.840942 5.001438 45 H 4.120444 8.304454 9.924049 5.643231 7.163663 46 H 2.461985 5.772864 7.932890 5.662164 4.855621 47 H 5.860664 9.683449 11.446580 3.500691 8.946787 48 H 4.857814 7.640776 9.788710 3.503048 7.250888 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119455 1.398359 3.839670 4.510646 17 C 3.592561 3.657945 1.400542 3.657821 4.951368 18 C 3.694360 4.477811 5.949696 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861950 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547286 3.671458 6.174206 5.471562 22 C 3.934303 4.637345 6.241538 4.770084 2.452503 23 C 5.093025 5.108994 2.804031 5.205564 6.557885 24 C 4.961154 5.588592 7.084289 5.363758 3.597424 25 C 5.687344 3.497878 4.295854 6.630577 6.185401 26 C 6.196594 6.729475 8.383119 6.643185 4.749295 27 C 5.241693 5.833468 7.097361 5.413718 4.135548 28 C 7.390073 7.853715 9.487284 7.722978 5.998718 29 C 6.606705 7.098212 8.367926 6.690050 5.523998 30 C 7.574011 8.022305 9.488234 7.750624 6.330382 31 C 8.951042 9.343456 10.788597 9.060533 7.743704 32 H 1.093223 2.831825 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165790 2.591040 34 H 2.784536 1.089134 2.836564 4.261310 3.154245 35 H 2.175356 4.212507 3.564753 1.090609 2.761862 36 H 2.180692 4.266414 2.721804 1.092657 3.453959 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775029 39 H 3.785744 3.891685 2.134469 3.675618 4.984840 40 H 5.163500 5.107405 3.433464 5.634102 6.486128 41 H 5.652866 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970460 6.450122 5.657658 43 H 4.968323 5.523158 7.245996 5.806217 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384659 6.909939 8.652171 6.948535 4.881204 46 H 4.589024 5.235280 6.253388 4.655147 3.727491 47 H 8.329429 8.755450 10.470519 8.697212 6.895286 48 H 7.067065 7.524662 8.613729 7.018399 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038860 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822139 4.350112 6.853286 4.589087 5.043036 22 C 6.700106 7.350911 1.374849 8.051854 8.615005 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950877 7.849809 1.474353 9.306371 9.220920 25 C 4.969919 4.411345 7.278382 5.654743 5.155471 26 C 9.167202 9.211481 2.517538 10.536257 10.579041 27 C 8.151333 7.631266 2.490723 9.459228 9.007137 28 C 10.363797 10.207264 3.789965 11.726307 11.588819 29 C 9.473489 8.800972 3.772916 10.765006 10.167531 30 C 10.509282 10.031089 4.287254 11.838382 11.409879 31 C 11.856290 11.250282 5.719039 13.171496 12.620137 32 H 2.750378 3.869539 4.322497 3.982234 4.837557 33 H 4.150553 4.513096 3.648247 5.486006 5.770830 34 H 2.900303 4.132956 4.820086 4.177282 5.127372 35 H 4.573739 3.871099 4.127686 5.596062 5.022045 36 H 3.376748 3.034917 5.371947 4.162371 3.877230 37 H 4.553349 4.659777 4.313996 5.517946 5.605482 38 H 4.047756 2.927421 4.968237 5.108910 4.252194 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683685 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831264 7.128700 4.438573 5.401562 43 H 7.621615 8.392509 2.219208 8.961503 9.642713 44 H 5.860626 4.971403 7.982066 6.445391 5.626080 45 H 9.291737 9.603231 2.749710 10.662083 10.944138 46 H 7.391064 6.673873 2.679394 8.654941 8.038742 47 H 11.294126 11.236372 4.664229 12.664956 12.616426 48 H 9.810365 8.880575 4.639719 11.048443 10.215367 21 22 23 24 25 21 C 0.000000 22 C 6.938451 0.000000 23 C 5.125395 8.896631 0.000000 24 C 7.826146 2.545041 9.850030 0.000000 25 C 2.098229 7.726186 5.711133 7.946335 0.000000 26 C 8.876682 3.036109 11.154872 1.407039 9.068541 27 C 7.970338 3.786795 9.812056 1.406511 7.732307 28 C 9.902384 4.422360 12.261769 2.431939 9.877662 29 C 9.095817 4.971160 11.048873 2.432232 8.661772 30 C 10.008638 5.234671 12.221447 2.813069 9.698539 31 C 11.227993 6.642770 13.494421 4.244870 10.765016 32 H 4.988948 4.227918 4.856503 5.705305 6.083812 33 H 3.207186 3.877889 6.150867 4.662687 3.883663 34 H 2.656019 4.667457 5.117836 6.073779 4.152358 35 H 6.451335 4.888639 5.755911 4.936854 6.578937 36 H 6.207269 5.794780 4.347679 6.428759 6.650267 37 H 7.053626 4.630127 5.960543 5.385052 7.645922 38 H 3.705005 5.724092 5.157442 5.647239 3.173837 39 H 4.724306 7.342590 3.377074 7.482766 4.341583 40 H 5.101155 8.545386 2.165096 10.015466 6.402143 41 H 5.823401 9.489793 2.146708 9.898653 5.620597 42 H 1.080747 7.007621 5.208265 8.218575 3.157079 43 H 7.685770 1.079840 9.869351 2.952367 8.541527 44 H 3.142940 8.543733 6.313408 8.507641 1.081139 45 H 9.043114 2.738536 11.398126 2.167463 9.462422 46 H 7.363559 4.052737 8.909856 2.149940 7.019439 47 H 10.757197 5.080958 13.250851 3.414214 10.792424 48 H 9.409011 5.912271 11.200876 3.414669 8.745844 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831217 6.159125 8.101278 7.541263 8.419549 33 H 5.750006 4.961686 6.847667 6.198278 7.048151 34 H 7.108374 6.523189 8.323535 7.828316 8.649372 35 H 6.276286 4.732699 7.221621 5.922974 7.076980 36 H 7.725126 6.404245 8.789787 7.649539 8.764010 37 H 6.546763 5.587339 7.651492 6.845005 7.788735 38 H 6.977160 5.289384 7.827029 6.361533 7.565369 39 H 8.873951 7.084958 9.762135 8.162178 9.451966 40 H 11.186220 10.277464 12.425290 11.610753 12.627741 41 H 11.281985 9.555603 12.219881 10.639139 11.934069 42 H 9.201262 8.524707 10.307929 9.706942 10.545463 43 H 2.926163 4.330488 4.265357 5.333102 5.313323 44 H 9.626994 8.143181 10.322712 8.948684 10.016911 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365173 3.259984 0.000000 34 H 10.009661 2.627327 1.778500 0.000000 35 H 8.322279 3.063815 4.282743 4.771182 0.000000 36 H 10.047756 2.501522 4.734904 4.552849 1.775546 37 H 9.103252 2.479564 4.867843 4.902584 1.773849 38 H 8.730605 4.050849 2.616162 3.474964 3.507073 39 H 10.602291 4.330197 4.555172 4.593673 3.572346 40 H 13.987697 4.506190 6.160521 4.657178 6.463537 41 H 13.082081 5.816819 6.625800 6.126919 5.584656 42 H 11.811476 4.952618 3.590004 2.557001 6.883575 43 H 6.650955 5.161249 4.727506 5.458250 5.940997 44 H 10.984465 7.016906 4.779902 5.204900 7.179371 45 H 4.589696 6.865037 5.948921 7.128040 6.740680 46 H 4.605093 5.592472 4.482722 6.021782 3.874656 47 H 2.681210 8.978932 7.731522 9.160147 8.241050 48 H 2.681862 8.068065 6.689213 8.349645 6.136946 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012551 4.838577 0.000000 39 H 3.191714 4.734044 2.439374 0.000000 40 H 4.962362 6.160041 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468482 7.229114 4.533192 5.382648 4.734287 43 H 6.825679 5.584003 6.724882 8.405606 9.386885 44 H 7.340940 8.396268 3.700803 4.737995 7.227835 45 H 8.034515 6.758902 7.502997 9.377176 11.223004 46 H 5.574906 4.973857 4.384841 6.070966 9.526119 47 H 9.775092 8.565840 8.854824 10.818011 13.325726 48 H 7.895028 7.256787 6.444919 8.135519 11.952523 41 42 43 44 45 41 H 0.000000 42 H 6.271142 0.000000 43 H 10.536414 7.683516 0.000000 44 H 5.906506 4.172844 9.360542 0.000000 45 H 11.717900 9.245345 2.262609 10.103145 0.000000 46 H 8.540537 7.981707 4.803113 7.406686 4.302075 47 H 13.269274 11.115460 4.713022 11.243663 2.454193 48 H 10.583660 10.109702 6.354564 8.913507 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691661 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0472879630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1648 1447. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 Conv=0.35D-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 0.000000540 -0.000002449 -0.000001738 2 9 0.000000376 -0.000002181 -0.000000520 3 9 -0.000000090 0.000000468 -0.000000095 4 8 -0.000000215 0.000001153 0.000000495 5 7 -0.000000329 -0.000000865 0.000002472 6 7 -0.000000013 -0.000000124 -0.000001080 7 7 -0.000000334 0.000000174 0.000002938 8 7 -0.000000422 -0.000001283 0.000004438 9 7 -0.000000431 0.000002673 -0.000000016 10 6 -0.000000058 -0.000000093 0.000000046 11 6 0.000000224 -0.000000376 -0.000001325 12 6 0.000000047 -0.000001258 0.000001055 13 6 -0.000000039 0.000000076 0.000000024 14 6 0.000000187 0.000000818 -0.000002312 15 6 0.000000436 -0.000000720 -0.000001447 16 6 0.000000248 -0.000000939 -0.000000357 17 6 -0.000000164 0.000001272 0.000000379 18 6 0.000000171 -0.000000686 -0.000001318 19 6 0.000000136 -0.000000888 -0.000000294 20 6 -0.000000201 0.000001444 0.000000238 21 6 -0.000000192 -0.000001727 0.000003178 22 6 0.000000475 -0.000002056 -0.000001485 23 6 -0.000000038 0.000000349 -0.000000042 24 6 0.000000224 -0.000000002 -0.000000926 25 6 -0.000000483 -0.000000003 0.000004094 26 6 0.000000240 -0.000000589 -0.000001157 27 6 -0.000000147 0.000001304 -0.000000598 28 6 0.000000056 0.000000083 -0.000000888 29 6 -0.000000200 0.000002015 -0.000000352 30 6 -0.000000129 0.000001404 -0.000000498 31 6 -0.000000132 0.000002164 -0.000000308 32 1 0.000000382 -0.000001221 -0.000001685 33 1 0.000000014 -0.000001181 0.000001146 34 1 0.000000187 -0.000002131 0.000000750 35 1 0.000000024 0.000001634 -0.000001974 36 1 0.000000170 0.000001093 -0.000002333 37 1 0.000000352 0.000000535 -0.000003299 38 1 -0.000000325 0.000001186 0.000001414 39 1 -0.000000365 0.000002109 0.000000526 40 1 0.000000297 -0.000001725 -0.000000550 41 1 -0.000000387 0.000002375 0.000000455 42 1 0.000000024 -0.000002670 0.000002773 43 1 0.000000612 -0.000002752 -0.000001711 44 1 -0.000000738 0.000000767 0.000004905 45 1 0.000000405 -0.000001587 -0.000001525 46 1 -0.000000194 0.000001760 -0.000000425 47 1 0.000000203 -0.000000362 -0.000001069 48 1 -0.000000405 0.000003013 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004905 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000031 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 29 DE= -1.82D-11 DEPred=-2.63D-11 R= 6.90D-01 Trust test= 6.90D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00241 0.00339 0.00444 0.00506 Eigenvalues --- 0.00736 0.00964 0.01309 0.01361 0.01471 Eigenvalues --- 0.01743 0.01771 0.01872 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02103 0.02121 0.02129 Eigenvalues --- 0.02130 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02262 0.02388 Eigenvalues --- 0.02445 0.02505 0.02929 0.03766 0.04611 Eigenvalues --- 0.04768 0.04913 0.05363 0.05510 0.05552 Eigenvalues --- 0.05622 0.05824 0.05883 0.06539 0.07219 Eigenvalues --- 0.07985 0.08268 0.08355 0.09438 0.12387 Eigenvalues --- 0.14379 0.15232 0.15443 0.15975 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16033 0.16088 0.16115 0.16217 0.17255 Eigenvalues --- 0.18025 0.18876 0.19802 0.20482 0.21952 Eigenvalues --- 0.22347 0.22705 0.22940 0.23910 0.23942 Eigenvalues --- 0.24138 0.24443 0.24829 0.24974 0.24999 Eigenvalues --- 0.25239 0.25419 0.25767 0.26062 0.26531 Eigenvalues --- 0.26782 0.27770 0.28509 0.29387 0.30331 Eigenvalues --- 0.31033 0.31663 0.32524 0.34254 0.34430 Eigenvalues --- 0.34547 0.34632 0.34690 0.34818 0.35121 Eigenvalues --- 0.35209 0.35434 0.35449 0.35513 0.35534 Eigenvalues --- 0.35620 0.35667 0.35709 0.35923 0.36089 Eigenvalues --- 0.36110 0.40761 0.41018 0.41161 0.41812 Eigenvalues --- 0.42133 0.42619 0.44036 0.44306 0.45005 Eigenvalues --- 0.45676 0.46137 0.46520 0.46839 0.47141 Eigenvalues --- 0.47264 0.48005 0.48258 0.49484 0.50548 Eigenvalues --- 0.51279 0.53130 0.53736 0.54972 0.59517 Eigenvalues --- 0.62395 0.63101 1.25688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.30086055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63993 0.36007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 -0.00000 0.00000 -0.00000 3.33967 R2 3.25888 -0.00000 -0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 -0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 -0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 -0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 -0.00000 -0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 -0.00000 -0.00000 0.00000 -0.00000 2.50840 R14 2.56792 0.00000 -0.00000 0.00000 0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 -0.00000 0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 -0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 -0.00000 0.00000 -0.00000 0.00000 2.85807 R21 2.06589 0.00000 -0.00000 0.00000 0.00000 2.06589 R22 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 -0.00000 -0.00000 0.00000 0.00000 2.05817 R24 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 -0.00000 -0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 -0.00000 -0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 -0.00000 -0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 -0.00000 0.00000 0.00000 2.62234 R30 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 -0.00000 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3.14103 0.00000 -0.00000 0.00000 0.00000 3.14103 D98 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 -0.00173 0.00000 -0.00000 0.00000 0.00000 -0.00173 D100 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D101 -3.13801 0.00000 -0.00000 -0.00000 -0.00000 -3.13801 D102 0.00873 -0.00000 -0.00000 0.00000 -0.00000 0.00873 D103 0.00289 0.00000 -0.00000 0.00000 -0.00000 0.00289 D104 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13355 D105 3.13868 0.00000 0.00000 -0.00000 0.00000 3.13868 D106 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D107 -0.00224 0.00000 0.00000 -0.00000 0.00000 -0.00224 D108 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D109 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D110 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D111 3.13490 -0.00000 0.00000 -0.00000 0.00000 3.13490 D112 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D113 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D114 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D115 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 -0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D119 3.13875 0.00000 0.00000 -0.00000 0.00000 3.13875 D120 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.058414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786983 2.573204 2 9 0 -3.575328 -1.121615 1.750314 3 9 0 -7.052019 -1.123893 -1.407992 4 8 0 -0.882083 0.264042 -1.287077 5 7 0 -2.113386 2.063888 0.703599 6 7 0 1.549350 -1.024319 0.243231 7 7 0 -1.792714 2.767602 -0.418315 8 7 0 -3.440389 3.816836 0.723912 9 7 0 8.659370 1.015535 -1.650495 10 6 0 -1.571357 -0.221113 -0.150473 11 6 0 -0.894227 -1.580159 0.257942 12 6 0 -1.434169 0.809630 1.006341 13 6 0 -3.057847 -0.467771 -0.480510 14 6 0 -0.816761 -2.550801 -0.934965 15 6 0 0.477708 -1.407051 0.870527 16 6 0 -3.986654 -0.901710 0.470501 17 6 0 -3.548477 -0.268656 -1.777102 18 6 0 2.663055 -0.995923 1.065848 19 6 0 -5.327246 -1.129524 0.193771 20 6 0 -4.886522 -0.483627 -2.107287 21 6 0 -3.096498 2.706233 1.364430 22 6 0 2.422522 -1.378200 2.364393 23 6 0 -5.754061 -0.910634 -1.110504 24 6 0 3.957326 -0.572020 0.501147 25 6 0 -2.619566 3.803937 -0.358981 26 6 0 5.141386 -0.598592 1.260788 27 6 0 4.022619 -0.126361 -0.831294 28 6 0 6.349938 -0.191768 0.713619 29 6 0 5.226675 0.282389 -1.389486 30 6 0 6.401924 0.253350 -0.619595 31 6 0 7.646819 0.673597 -1.188529 32 1 0 -1.536116 -2.020292 1.025665 33 1 0 -0.374379 1.022711 1.159820 34 1 0 -1.860933 0.424490 1.931410 35 1 0 -0.164974 -2.148276 -1.711223 36 1 0 -1.808822 -2.720321 -1.360379 37 1 0 -0.415482 -3.513230 -0.606376 38 1 0 -1.064907 1.222665 -1.355631 39 1 0 -2.850975 0.056610 -2.539196 40 1 0 -6.007448 -1.463950 0.967301 41 1 0 -5.254019 -0.326080 -3.114652 42 1 0 -3.517346 2.339210 2.289737 43 1 0 3.111584 -1.439255 3.193562 44 1 0 -2.622605 4.571426 -1.120435 45 1 0 5.125360 -0.944028 2.288660 46 1 0 3.113834 -0.104354 -1.420325 47 1 0 7.255474 -0.217925 1.309656 48 1 0 5.263757 0.625097 -2.417776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462816 0.000000 3 F 8.793207 4.697051 0.000000 4 O 4.669646 4.289447 6.325274 0.000000 5 N 5.155790 3.657912 6.245868 2.952684 0.000000 6 N 2.575496 5.342573 8.758996 3.148584 4.812961 7 N 6.017544 4.796528 6.616909 2.802108 1.362620 8 N 7.243458 5.045792 6.480717 4.817816 2.198676 9 N 9.385654 12.877140 15.858238 9.577899 11.076691 10 C 3.912359 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395461 2.405891 3.868339 12 C 3.743360 2.977880 6.413093 2.421205 1.458134 13 C 5.063894 2.381569 4.152606 2.433115 2.950156 14 C 3.921415 4.106457 6.413912 2.837532 5.065717 15 C 1.767276 4.157234 7.872015 3.049072 4.334634 16 C 5.266666 1.362157 3.602022 3.753188 3.515429 17 C 6.308347 3.629177 3.625256 2.762888 3.695149 18 C 2.553179 6.277078 10.025913 4.437542 5.684018 19 C 6.568945 2.343524 2.353831 4.888190 4.559243 20 C 7.449247 4.123996 2.363965 4.155392 4.699063 21 C 6.043533 3.876933 6.164604 4.230652 1.347521 22 C 1.724527 6.034661 10.201102 5.191397 5.931329 23 C 7.534811 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655282 11.187272 5.226531 6.621370 25 C 7.160933 5.442763 6.710482 4.051057 2.100729 26 C 4.725403 8.746101 12.493096 6.596813 7.747966 27 C 4.999160 8.086039 11.134418 4.941281 6.693553 28 C 6.103101 10.022487 13.600829 7.517491 8.758763 29 C 6.319378 9.450123 12.358977 6.109644 7.837808 30 C 6.796020 10.346621 13.547212 7.314534 8.805646 31 C 8.223776 11.738661 14.809962 8.539298 10.038658 32 H 2.778923 2.343315 6.095196 3.315828 4.137330 33 H 3.343549 3.897806 7.469434 2.611637 2.077579 34 H 3.488967 2.315683 6.363684 3.367871 2.063706 35 H 4.398046 4.966566 6.969412 2.552141 5.231635 36 H 4.790001 3.918267 5.481055 3.125803 5.219332 37 H 3.804196 4.610687 7.098954 3.866375 5.975212 38 H 5.274918 4.630848 6.430753 0.978305 2.459145 39 H 6.525037 4.506972 4.507991 2.342512 3.884446 40 H 6.963077 2.577889 2.617019 5.859825 5.261074 41 H 8.405763 5.207569 2.604227 4.775154 5.491317 42 H 5.950066 3.503091 6.177394 4.903522 2.136057 43 H 2.456568 6.848258 11.161208 6.239128 6.765518 44 H 8.094180 6.446673 7.220738 4.648735 3.142316 45 H 4.454895 8.719135 12.727378 7.094695 7.997463 46 H 4.931437 7.472126 10.216858 4.015075 6.044515 47 H 6.800513 10.877367 14.591462 8.555417 9.661756 48 H 7.142126 9.927407 12.480264 6.259409 8.138510 6 7 8 9 10 6 N 0.000000 7 N 5.097617 0.000000 8 N 6.968883 2.262831 0.000000 9 N 7.635416 10.669305 12.644732 0.000000 10 C 3.246375 3.008847 4.534630 10.413795 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584284 2.447827 3.626014 10.439382 1.555465 13 C 4.696787 3.474489 4.467083 11.868539 1.542536 14 C 3.052339 5.431834 7.083932 10.150261 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542024 4.366602 4.756816 12.965199 2.585050 17 C 5.535396 3.761365 4.791450 12.275859 2.560701 18 C 1.384862 6.018367 7.780205 6.883333 4.473255 19 C 6.877578 5.296712 5.320503 14.269829 3.879487 20 C 6.872971 4.795286 5.347988 13.636251 3.858543 21 C 6.062838 2.209479 1.327390 12.253516 3.631851 22 C 2.320989 6.534474 8.003331 7.794072 4.859472 23 C 7.428683 5.449845 5.573790 14.551588 4.346506 24 C 2.463624 6.712782 8.604526 5.409169 5.577999 25 C 6.407384 1.327099 1.358887 11.690063 4.164522 26 C 3.757577 7.888751 9.665976 4.843262 6.869866 27 C 2.842181 6.508739 8.582771 4.845047 5.636050 28 C 4.894900 8.737387 10.579202 3.518536 7.968339 29 C 4.230363 7.509413 9.595663 3.519805 6.928340 30 C 5.091599 8.574035 10.553415 2.596101 8.001150 31 C 6.489374 9.699633 11.681762 1.164300 9.319486 32 H 3.335306 5.007480 6.147307 10.969321 2.149788 33 H 2.954860 2.747149 4.171039 9.460790 2.167192 34 H 4.071735 3.319042 3.932016 11.129068 2.198840 35 H 2.832327 5.337322 7.227779 9.374563 2.850931 36 H 4.089659 5.568218 7.052709 11.118626 2.786809 37 H 3.282846 6.432806 8.040497 10.195727 3.518796 38 H 3.799951 1.948101 4.086213 9.730951 1.947663 39 H 5.317251 3.601046 5.013440 11.584359 2.724068 40 H 7.604127 6.131064 5.876712 15.103518 4.740567 41 H 7.618972 5.368588 5.931912 14.054397 4.728570 42 H 6.416613 3.239046 2.154324 12.866622 4.036924 43 H 3.364104 7.402394 8.755227 7.763299 5.881868 44 H 7.111761 2.106056 2.154017 11.840958 5.001438 45 H 4.120446 8.304436 9.924027 5.643231 7.163657 46 H 2.461983 5.772900 7.932927 5.662164 4.855633 47 H 5.860664 9.683438 11.446566 3.500691 8.946783 48 H 4.857813 7.640809 9.788747 3.503048 7.250898 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173103 3.119454 1.398359 3.839669 4.510645 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477812 5.949696 4.304650 2.232245 19 C 4.456327 4.424550 2.458199 4.861949 5.850855 20 C 4.768135 4.825551 2.447593 4.712802 6.204438 21 C 4.944438 2.547286 3.671457 6.174206 5.471562 22 C 3.934303 4.637344 6.241537 4.770085 2.452503 23 C 5.093024 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588594 7.084290 5.363757 3.597424 25 C 5.687344 3.497877 4.295853 6.630577 6.185401 26 C 6.196595 6.729469 8.383117 6.643189 4.749295 27 C 5.241692 5.833482 7.097366 5.413710 4.135548 28 C 7.390074 7.853712 9.487282 7.722981 5.998718 29 C 6.606704 7.098225 8.367931 6.690042 5.523998 30 C 7.574011 8.022310 9.488236 7.750621 6.330382 31 C 8.951042 9.343462 10.788599 9.060530 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784535 1.089134 2.836564 4.261310 3.154245 35 H 2.175357 4.212507 3.564753 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453959 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755943 3.804941 3.775029 39 H 3.785744 3.891685 2.134469 3.675619 4.984841 40 H 5.163500 5.107404 3.433464 5.634101 6.486127 41 H 5.652866 5.732685 3.432485 5.421224 7.064194 42 H 5.135212 2.885541 3.970460 6.450122 5.657657 43 H 4.968323 5.523158 7.245995 5.806217 3.512098 44 H 6.536759 4.481815 5.098279 7.349937 7.022682 45 H 6.384661 6.909925 8.652167 6.948545 4.881205 46 H 4.589023 5.235304 6.253397 4.655132 3.727490 47 H 8.329430 8.755442 10.470516 8.697218 6.895286 48 H 7.067064 7.524682 8.613736 7.018387 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038860 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043036 22 C 6.700105 7.350911 1.374849 8.051853 8.615005 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950878 7.849810 1.474353 9.306372 9.220921 25 C 4.969917 4.411344 7.278384 5.654741 5.155470 26 C 9.167200 9.211479 2.517538 10.536255 10.579040 27 C 8.151337 7.631271 2.490723 9.459232 9.007141 28 C 10.363796 10.207263 3.789965 11.726306 11.588819 29 C 9.473493 8.800977 3.772916 10.765010 10.167535 30 C 10.509283 10.031092 4.287254 11.838384 11.409881 31 C 11.856292 11.250285 5.719040 13.171498 12.620139 32 H 2.750377 3.869539 4.322497 3.982233 4.837556 33 H 4.150553 4.513096 3.648249 5.486005 5.770830 34 H 2.900303 4.132956 4.820087 4.177281 5.127372 35 H 4.573739 3.871099 4.127686 5.596062 5.022045 36 H 3.376747 3.034917 5.371947 4.162370 3.877230 37 H 4.553347 4.659777 4.313996 5.517944 5.605482 38 H 4.047756 2.927421 4.968238 5.108911 4.252195 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683685 1.082989 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746122 4.831264 7.128701 4.438572 5.401562 43 H 7.621614 8.392509 2.219208 8.961502 9.642713 44 H 5.860624 4.971402 7.982068 6.445389 5.626078 45 H 9.291733 9.603228 2.749710 10.662079 10.944135 46 H 7.391071 6.673880 2.679394 8.654947 8.038748 47 H 11.294122 11.236370 4.664230 12.664954 12.616425 48 H 9.810372 8.880582 4.639719 11.048449 10.215373 21 22 23 24 25 21 C 0.000000 22 C 6.938450 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826150 2.545041 9.850030 0.000000 25 C 2.098229 7.726186 5.711132 7.946340 0.000000 26 C 8.876673 3.036108 11.154871 1.407039 9.068532 27 C 7.970358 3.786796 9.812059 1.406511 7.732331 28 C 9.902379 4.422360 12.261769 2.431939 9.877658 29 C 9.095838 4.971160 11.048877 2.432232 8.661797 30 C 10.008646 5.234671 12.221449 2.813070 9.698549 31 C 11.228003 6.642770 13.494423 4.244870 10.765028 32 H 4.988947 4.227918 4.856503 5.705305 6.083811 33 H 3.207185 3.877889 6.150867 4.662691 3.883663 34 H 2.656019 4.667456 5.117836 6.073781 4.152358 35 H 6.451335 4.888639 5.755911 4.936853 6.578937 36 H 6.207268 5.794781 4.347679 6.428758 6.650266 37 H 7.053626 4.630128 5.960543 5.385051 7.645922 38 H 3.705005 5.724092 5.157443 5.647241 3.173837 39 H 4.724307 7.342590 3.377074 7.482768 4.341583 40 H 5.101154 8.545385 2.165096 10.015466 6.402141 41 H 5.823400 9.489792 2.146708 9.898654 5.620596 42 H 1.080747 7.007620 5.208264 8.218579 3.157079 43 H 7.685770 1.079840 9.869350 2.952367 8.541527 44 H 3.142940 8.543733 6.313406 8.507647 1.081139 45 H 9.043093 2.738535 11.398123 2.167463 9.462402 46 H 7.363592 4.052737 8.909862 2.149940 7.019478 47 H 10.757185 5.080958 13.250850 3.414214 10.792411 48 H 9.409042 5.912271 11.200881 3.414669 8.745882 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728589 2.459456 2.459781 1.431802 32 H 6.831218 6.159124 8.101278 7.541262 8.419549 33 H 5.749999 4.961703 6.847663 6.198294 7.048157 34 H 7.108368 6.523201 8.323532 7.828328 8.649377 35 H 6.276291 4.732690 7.221624 5.922966 7.076978 36 H 7.725131 6.404238 8.789790 7.649532 8.764008 37 H 6.546770 5.587326 7.651497 6.844993 7.788731 38 H 6.977155 5.289397 7.827026 6.361546 7.565374 39 H 8.873950 7.084963 9.762135 8.162183 9.451969 40 H 11.186218 10.277467 12.425288 11.610756 12.627742 41 H 11.281984 9.555607 12.219882 10.639143 11.934071 42 H 9.201253 8.524726 10.307924 9.706961 10.545470 43 H 2.926162 4.330489 4.265357 5.333103 5.313324 44 H 9.626986 8.143206 10.322708 8.948711 10.016923 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365180 3.259984 0.000000 34 H 10.009666 2.627326 1.778500 0.000000 35 H 8.322276 3.063815 4.282744 4.771182 0.000000 36 H 10.047754 2.501522 4.734904 4.552849 1.775546 37 H 9.103248 2.479564 4.867843 4.902584 1.773849 38 H 8.730611 4.050849 2.616162 3.474965 3.507074 39 H 10.602294 4.330197 4.555172 4.593674 3.572347 40 H 13.987699 4.506189 6.160520 4.657178 6.463536 41 H 13.082084 5.816819 6.625800 6.126919 5.584656 42 H 11.811485 4.952617 3.590003 2.557001 6.883575 43 H 6.650956 5.161249 4.727506 5.458250 5.940997 44 H 10.984479 7.016905 4.779902 5.204900 7.179371 45 H 4.589696 6.865039 5.948905 7.128026 6.740690 46 H 4.605093 5.592470 4.482751 6.021803 3.874638 47 H 2.681210 8.978933 7.731513 9.160139 8.241057 48 H 2.681862 8.068063 6.689236 8.349663 6.136933 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012551 4.838578 0.000000 39 H 3.191714 4.734044 2.439375 0.000000 40 H 4.962361 6.160040 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382649 4.734287 43 H 6.825679 5.584003 6.724882 8.405606 9.386884 44 H 7.340939 8.396267 3.700803 4.737995 7.227833 45 H 8.034524 6.758917 7.502987 9.377173 11.222999 46 H 5.574892 4.973834 4.384865 6.070974 9.526125 47 H 9.775098 8.565850 8.854817 10.818010 13.325723 48 H 7.895017 7.256768 6.444938 8.135527 11.952529 41 42 43 44 45 41 H 0.000000 42 H 6.271142 0.000000 43 H 10.536414 7.683515 0.000000 44 H 5.906505 4.172844 9.360543 0.000000 45 H 11.717898 9.245324 2.262607 10.103124 0.000000 46 H 8.540543 7.981737 4.803115 7.406726 4.302076 47 H 13.269273 11.115447 4.713022 11.243651 2.454193 48 H 10.583666 10.109730 6.354566 8.913547 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0472085850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1317 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2610. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3088 377. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 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 0.000000526 -0.000002445 -0.000001726 2 9 0.000000340 -0.000002192 -0.000000497 3 9 -0.000000033 0.000000481 -0.000000082 4 8 -0.000000209 0.000001071 0.000000463 5 7 -0.000000208 -0.000001068 0.000002545 6 7 0.000000097 -0.000000044 -0.000001067 7 7 -0.000000366 0.000000271 0.000002894 8 7 -0.000000289 -0.000001291 0.000004268 9 7 -0.000000331 0.000002709 -0.000000061 10 6 0.000000014 -0.000000073 0.000000076 11 6 0.000000237 -0.000000382 -0.000001346 12 6 0.000000066 -0.000001256 0.000001054 13 6 0.000000019 0.000000094 0.000000022 14 6 0.000000204 0.000000810 -0.000002310 15 6 0.000000364 -0.000000812 -0.000001418 16 6 0.000000127 -0.000000985 -0.000000256 17 6 -0.000000248 0.000001285 0.000000245 18 6 0.000000243 -0.000000745 -0.000001298 19 6 0.000000124 -0.000000875 -0.000000344 20 6 -0.000000236 0.000001427 0.000000272 21 6 -0.000000280 -0.000001560 0.000003103 22 6 0.000000461 -0.000002017 -0.000001552 23 6 -0.000000023 0.000000345 -0.000000037 24 6 0.000000147 -0.000000001 -0.000000984 25 6 -0.000000650 0.000000100 0.000004225 26 6 0.000000262 -0.000000588 -0.000001173 27 6 -0.000000095 0.000001327 -0.000000586 28 6 0.000000100 0.000000114 -0.000001007 29 6 -0.000000142 0.000002013 -0.000000266 30 6 -0.000000076 0.000001426 -0.000000534 31 6 -0.000000413 0.000002071 -0.000000180 32 1 0.000000388 -0.000001216 -0.000001685 33 1 0.000000041 -0.000001181 0.000001150 34 1 0.000000182 -0.000002140 0.000000755 35 1 0.000000032 0.000001641 -0.000001985 36 1 0.000000155 0.000001092 -0.000002335 37 1 0.000000354 0.000000532 -0.000003299 38 1 -0.000000370 0.000001193 0.000001456 39 1 -0.000000330 0.000002123 0.000000517 40 1 0.000000312 -0.000001719 -0.000000554 41 1 -0.000000375 0.000002373 0.000000466 42 1 0.000000018 -0.000002706 0.000002822 43 1 0.000000607 -0.000002736 -0.000001717 44 1 -0.000000726 0.000000730 0.000004927 45 1 0.000000406 -0.000001618 -0.000001505 46 1 -0.000000189 0.000001780 -0.000000415 47 1 0.000000181 -0.000000388 -0.000001075 48 1 -0.000000420 0.000003028 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004927 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000028 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 30 DE= 5.14D-11 DEPred=-6.06D-12 R=-8.48D+00 Trust test=-8.48D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00242 0.00316 0.00462 0.00509 Eigenvalues --- 0.00736 0.00963 0.01305 0.01361 0.01473 Eigenvalues --- 0.01744 0.01775 0.01877 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02104 0.02121 0.02129 Eigenvalues --- 0.02130 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02263 0.02387 Eigenvalues --- 0.02445 0.02513 0.02928 0.03767 0.04620 Eigenvalues --- 0.04787 0.04931 0.05368 0.05510 0.05559 Eigenvalues --- 0.05622 0.05835 0.05889 0.06537 0.07232 Eigenvalues --- 0.07988 0.08269 0.08361 0.09438 0.12457 Eigenvalues --- 0.14381 0.15316 0.15488 0.15975 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16033 0.16096 0.16109 0.16214 0.17247 Eigenvalues --- 0.18023 0.18962 0.19829 0.20532 0.21954 Eigenvalues --- 0.22356 0.22711 0.23028 0.23912 0.23971 Eigenvalues --- 0.24130 0.24438 0.24858 0.24976 0.24999 Eigenvalues --- 0.25228 0.25418 0.25767 0.26074 0.26538 Eigenvalues --- 0.26779 0.27799 0.28530 0.29386 0.30378 Eigenvalues --- 0.31066 0.31703 0.32703 0.34279 0.34430 Eigenvalues --- 0.34548 0.34635 0.34693 0.34823 0.35122 Eigenvalues --- 0.35214 0.35434 0.35449 0.35530 0.35535 Eigenvalues --- 0.35619 0.35666 0.35707 0.35925 0.36098 Eigenvalues --- 0.36125 0.40717 0.41146 0.41167 0.41816 Eigenvalues --- 0.42140 0.42631 0.44018 0.44295 0.45001 Eigenvalues --- 0.45656 0.46146 0.46545 0.46834 0.47138 Eigenvalues --- 0.47274 0.48063 0.48335 0.49474 0.50724 Eigenvalues --- 0.51274 0.53140 0.53800 0.54994 0.59586 Eigenvalues --- 0.62544 0.63260 1.25717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.97040617D-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: 0.64958 0.35042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 -0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 -0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 -0.00000 -0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 0.00000 -0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 -0.00000 -0.00000 0.00000 -0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 0.00000 -0.00000 0.00000 0.00000 2.05817 R24 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R25 2.64664 0.00000 0.00000 -0.00000 0.00000 2.64664 R26 2.06095 -0.00000 0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 -0.00000 0.00000 0.00000 2.62234 R30 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 0.00000 -0.00000 0.00000 0.00000 2.59809 R33 2.78612 0.00000 -0.00000 0.00000 0.00000 2.78612 R34 2.62612 -0.00000 -0.00000 -0.00000 -0.00000 2.62612 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65892 -0.00000 -0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 0.00000 -0.00000 0.00000 0.00000 2.65792 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 0.00000 0.00000 -0.00000 0.00000 2.04938 R45 2.62421 -0.00000 -0.00000 0.00000 -0.00000 2.62421 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R47 2.65793 -0.00000 -0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 -0.00000 -0.00000 0.00000 0.00000 2.04923 R49 2.65558 -0.00000 -0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 -0.00000 -0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 -0.00000 -0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 -0.00000 -0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A4 1.90635 -0.00000 -0.00000 -0.00000 -0.00000 1.90635 A5 2.27583 0.00000 0.00000 0.00000 0.00000 2.27583 A6 1.96332 0.00000 0.00000 -0.00000 -0.00000 1.96332 A7 1.79246 -0.00000 0.00000 -0.00000 -0.00000 1.79246 A8 1.79271 0.00000 0.00000 0.00000 0.00000 1.79271 A9 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 0.00000 -0.00000 -0.00000 -0.00000 1.90415 A11 1.93090 -0.00000 -0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 0.00000 0.00000 -0.00000 0.00000 1.91942 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94472 -0.00000 -0.00000 -0.00000 -0.00000 1.94472 A16 1.97895 0.00000 -0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 0.00000 0.00000 0.00000 0.00000 1.85203 A18 1.91802 -0.00000 -0.00000 0.00000 -0.00000 1.91802 A19 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A20 1.86947 -0.00000 0.00000 -0.00000 -0.00000 1.86947 A21 1.95467 0.00000 0.00000 0.00000 0.00000 1.95467 A22 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A23 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A24 1.89597 -0.00000 0.00000 0.00000 0.00000 1.89597 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14622 0.00000 0.00000 0.00000 0.00000 2.14622 A28 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A29 2.02756 -0.00000 -0.00000 -0.00000 -0.00000 2.02756 A30 1.92710 -0.00000 -0.00000 -0.00000 -0.00000 1.92710 A31 1.93236 -0.00000 0.00000 -0.00000 -0.00000 1.93236 A32 1.91828 -0.00000 0.00000 -0.00000 -0.00000 1.91828 A33 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A34 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A35 1.88987 0.00000 -0.00000 0.00000 -0.00000 1.88987 A36 1.97861 0.00000 -0.00000 0.00000 0.00000 1.97861 A37 2.10671 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A38 2.19728 0.00000 -0.00000 -0.00000 -0.00000 2.19728 A39 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A40 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 A41 2.16156 -0.00000 -0.00000 -0.00000 -0.00000 2.16156 A42 2.13328 0.00000 0.00000 0.00000 0.00000 2.13328 A43 2.05839 -0.00000 -0.00000 -0.00000 -0.00000 2.05839 A44 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A45 1.99834 -0.00000 0.00000 0.00000 0.00000 1.99834 A46 2.07642 0.00000 -0.00000 0.00000 0.00000 2.07642 A47 2.20842 -0.00000 -0.00000 -0.00000 -0.00000 2.20842 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11183 -0.00000 -0.00000 -0.00000 -0.00000 2.11183 A50 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A51 2.06774 0.00000 -0.00000 0.00000 -0.00000 2.06774 A52 2.12103 -0.00000 0.00000 0.00000 0.00000 2.12103 A53 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A54 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A55 2.14372 -0.00000 -0.00000 -0.00000 -0.00000 2.14372 A56 2.20979 0.00000 -0.00000 0.00000 0.00000 2.20979 A57 1.92721 -0.00000 -0.00000 -0.00000 -0.00000 1.92721 A58 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A59 2.25148 -0.00000 -0.00000 -0.00000 -0.00000 2.25148 A60 2.06887 -0.00000 -0.00000 0.00000 -0.00000 2.06887 A61 2.08466 -0.00000 -0.00000 -0.00000 -0.00000 2.08466 A62 2.12966 0.00000 0.00000 0.00000 0.00000 2.12966 A63 2.12530 0.00000 -0.00000 -0.00000 -0.00000 2.12530 A64 2.08828 0.00000 0.00000 -0.00000 -0.00000 2.08828 A65 2.06960 -0.00000 0.00000 0.00000 0.00000 2.06960 A66 2.00357 -0.00000 -0.00000 -0.00000 -0.00000 2.00357 A67 2.12306 -0.00000 -0.00000 -0.00000 -0.00000 2.12306 A68 2.15655 0.00000 0.00000 0.00000 0.00000 2.15655 A69 2.11122 -0.00000 -0.00000 -0.00000 -0.00000 2.11122 A70 2.10051 0.00000 -0.00000 -0.00000 -0.00000 2.10051 A71 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A72 2.11100 -0.00000 -0.00000 -0.00000 -0.00000 2.11100 A73 2.07446 0.00000 0.00000 -0.00000 0.00000 2.07446 A74 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A75 2.09294 0.00000 -0.00000 0.00000 0.00000 2.09294 A76 2.09842 -0.00000 0.00000 -0.00000 -0.00000 2.09842 A77 2.09182 0.00000 0.00000 -0.00000 0.00000 2.09182 A78 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A79 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A80 2.09138 0.00000 -0.00000 0.00000 0.00000 2.09138 A81 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A82 2.09632 -0.00000 -0.00000 -0.00000 -0.00000 2.09632 A83 2.09831 -0.00000 -0.00000 -0.00000 -0.00000 2.09831 A84 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 A85 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 D1 0.00650 -0.00000 -0.00000 -0.00000 -0.00000 0.00650 D2 3.11339 -0.00000 0.00000 0.00000 0.00000 3.11339 D3 -0.00353 0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13521 D5 -2.79442 -0.00000 0.00000 -0.00000 0.00000 -2.79442 D6 -0.71685 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.404320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786983 2.573205 2 9 0 -3.575329 -1.121614 1.750315 3 9 0 -7.052020 -1.123892 -1.407992 4 8 0 -0.882083 0.264039 -1.287078 5 7 0 -2.113384 2.063888 0.703597 6 7 0 1.549350 -1.024320 0.243231 7 7 0 -1.792712 2.767601 -0.418317 8 7 0 -3.440386 3.816837 0.723909 9 7 0 8.659368 1.015540 -1.650494 10 6 0 -1.571356 -0.221115 -0.150473 11 6 0 -0.894227 -1.580161 0.257943 12 6 0 -1.434167 0.809629 1.006340 13 6 0 -3.057847 -0.467772 -0.480509 14 6 0 -0.816761 -2.550803 -0.934963 15 6 0 0.477708 -1.407053 0.870527 16 6 0 -3.986655 -0.901709 0.470501 17 6 0 -3.548477 -0.268658 -1.777102 18 6 0 2.663054 -0.995924 1.065848 19 6 0 -5.327247 -1.129522 0.193771 20 6 0 -4.886522 -0.483628 -2.107287 21 6 0 -3.096495 2.706233 1.364428 22 6 0 2.422522 -1.378199 2.364393 23 6 0 -5.754061 -0.910634 -1.110504 24 6 0 3.957325 -0.572020 0.501147 25 6 0 -2.619563 3.803937 -0.358984 26 6 0 5.141387 -0.598598 1.260786 27 6 0 4.022617 -0.126354 -0.831291 28 6 0 6.349938 -0.191773 0.713617 29 6 0 5.226672 0.282398 -1.389483 30 6 0 6.401923 0.253353 -0.619595 31 6 0 7.646817 0.673600 -1.188528 32 1 0 -1.536116 -2.020293 1.025666 33 1 0 -0.374378 1.022710 1.159819 34 1 0 -1.860932 0.424491 1.931410 35 1 0 -0.164975 -2.148280 -1.711221 36 1 0 -1.808823 -2.720324 -1.360377 37 1 0 -0.415483 -3.513233 -0.606373 38 1 0 -1.064907 1.222662 -1.355632 39 1 0 -2.850974 0.056607 -2.539196 40 1 0 -6.007449 -1.463947 0.967302 41 1 0 -5.254018 -0.326082 -3.114653 42 1 0 -3.517344 2.339211 2.289735 43 1 0 3.111583 -1.439252 3.193562 44 1 0 -2.622602 4.571425 -1.120438 45 1 0 5.125362 -0.944041 2.288656 46 1 0 3.113831 -0.104342 -1.420321 47 1 0 7.255476 -0.217936 1.309652 48 1 0 5.263753 0.625111 -2.417771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462818 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669646 4.289448 6.325274 0.000000 5 N 5.155790 3.657912 6.245868 2.952684 0.000000 6 N 2.575496 5.342574 8.758996 3.148584 4.812960 7 N 6.017544 4.796528 6.616910 2.802109 1.362620 8 N 7.243457 5.045792 6.480718 4.817816 2.198676 9 N 9.385654 12.877140 15.858237 9.577897 11.076686 10 C 3.912359 2.905134 5.695088 1.415041 2.498894 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743360 2.977881 6.413094 2.421205 1.458134 13 C 5.063894 2.381570 4.152606 2.433115 2.950156 14 C 3.921415 4.106458 6.413913 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049072 4.334634 16 C 5.266667 1.362157 3.602022 3.753188 3.515429 17 C 6.308347 3.629177 3.625256 2.762887 3.695149 18 C 2.553179 6.277079 10.025913 4.437541 5.684016 19 C 6.568946 2.343524 2.353831 4.888190 4.559244 20 C 7.449248 4.123997 2.363965 4.155391 4.699064 21 C 6.043533 3.876933 6.164604 4.230652 1.347521 22 C 1.724527 6.034662 10.201103 5.191397 5.931328 23 C 7.534812 3.602176 1.348583 5.014698 5.039173 24 C 3.998890 7.655283 11.187272 5.226530 6.621368 25 C 7.160933 5.442764 6.710483 4.051058 2.100729 26 C 4.725403 8.746103 12.493097 6.596813 7.747967 27 C 4.999160 8.086038 11.134417 4.941278 6.693545 28 C 6.103101 10.022489 13.600829 7.517491 8.758763 29 C 6.319378 9.450122 12.358975 6.109641 7.837801 30 C 6.796020 10.346621 13.547211 7.314533 8.805642 31 C 8.223776 11.738661 14.809961 8.539297 10.038654 32 H 2.778923 2.343316 6.095197 3.315828 4.137331 33 H 3.343549 3.897807 7.469434 2.611637 2.077579 34 H 3.488966 2.315684 6.363685 3.367870 2.063706 35 H 4.398046 4.966568 6.969412 2.552141 5.231635 36 H 4.790001 3.918268 5.481056 3.125802 5.219332 37 H 3.804196 4.610688 7.098955 3.866375 5.975213 38 H 5.274918 4.630848 6.430752 0.978305 2.459145 39 H 6.525036 4.506972 4.507991 2.342511 3.884446 40 H 6.963078 2.577889 2.617019 5.859825 5.261075 41 H 8.405764 5.207569 2.604227 4.775153 5.491317 42 H 5.950066 3.503091 6.177394 4.903522 2.136057 43 H 2.456569 6.848260 11.161209 6.239127 6.765516 44 H 8.094180 6.446674 7.220738 4.648736 3.142316 45 H 4.454895 8.719138 12.727379 7.094697 7.997468 46 H 4.931437 7.472124 10.216856 4.015070 6.044504 47 H 6.800513 10.877369 14.591462 8.555417 9.661758 48 H 7.142126 9.927405 12.480262 6.259405 8.138500 6 7 8 9 10 6 N 0.000000 7 N 5.097616 0.000000 8 N 6.968881 2.262831 0.000000 9 N 7.635416 10.669300 12.644726 0.000000 10 C 3.246374 3.008848 4.534630 10.413794 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572359 12 C 3.584282 2.447827 3.626014 10.439378 1.555465 13 C 4.696786 3.474490 4.467084 11.868538 1.542536 14 C 3.052339 5.431835 7.083933 10.150262 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542024 4.366603 4.756816 12.965198 2.585050 17 C 5.535396 3.761366 4.791451 12.275857 2.560700 18 C 1.384862 6.018365 7.780204 6.883333 4.473254 19 C 6.877579 5.296712 5.320504 14.269828 3.879487 20 C 6.872971 4.795287 5.347989 13.636249 3.858543 21 C 6.062836 2.209479 1.327390 12.253511 3.631851 22 C 2.320989 6.534473 8.003329 7.794072 4.859471 23 C 7.428683 5.449846 5.573791 14.551586 4.346506 24 C 2.463624 6.712780 8.604523 5.409169 5.577998 25 C 6.407383 1.327100 1.358887 11.690057 4.164523 26 C 3.757577 7.888752 9.665977 4.843262 6.869866 27 C 2.842181 6.508730 8.582762 4.845046 5.636047 28 C 4.894900 8.737386 10.579201 3.518536 7.968338 29 C 4.230363 7.509404 9.595654 3.519804 6.928338 30 C 5.091599 8.574030 10.553410 2.596101 8.001148 31 C 6.489374 9.699628 11.681756 1.164300 9.319485 32 H 3.335306 5.007481 6.147307 10.969321 2.149788 33 H 2.954859 2.747149 4.171039 9.460786 2.167192 34 H 4.071734 3.319042 3.932016 11.129065 2.198840 35 H 2.832327 5.337323 7.227779 9.374565 2.850931 36 H 4.089659 5.568219 7.052710 11.118627 2.786809 37 H 3.282847 6.432807 8.040498 10.195729 3.518796 38 H 3.799950 1.948102 4.086213 9.730948 1.947663 39 H 5.317250 3.601046 5.013441 11.584356 2.724068 40 H 7.604128 6.131065 5.876712 15.103517 4.740567 41 H 7.618972 5.368588 5.931913 14.054395 4.728570 42 H 6.416612 3.239046 2.154324 12.866617 4.036924 43 H 3.364104 7.402392 8.755224 7.763298 5.881867 44 H 7.111760 2.106056 2.154017 11.840951 5.001439 45 H 4.120445 8.304440 9.924032 5.643231 7.163658 46 H 2.461984 5.772888 7.932914 5.662163 4.855628 47 H 5.860664 9.683440 11.446569 3.500691 8.946784 48 H 4.857814 7.640798 9.788734 3.503048 7.250894 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839670 4.510646 17 C 3.592561 3.657945 1.400542 3.657821 4.951368 18 C 3.694360 4.477811 5.949696 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861950 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944438 2.547286 3.671458 6.174206 5.471562 22 C 3.934303 4.637343 6.241537 4.770085 2.452503 23 C 5.093025 5.108994 2.804031 5.205564 6.557885 24 C 4.961154 5.588592 7.084289 5.363758 3.597424 25 C 5.687345 3.497878 4.295854 6.630578 6.185402 26 C 6.196595 6.729469 8.383117 6.643188 4.749295 27 C 5.241692 5.833476 7.097364 5.413713 4.135548 28 C 7.390073 7.853712 9.487282 7.722980 5.998718 29 C 6.606704 7.098220 8.367929 6.690045 5.523998 30 C 7.574011 8.022307 9.488235 7.750623 6.330382 31 C 8.951042 9.343459 10.788598 9.060532 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165790 2.591040 34 H 2.784535 1.089134 2.836564 4.261310 3.154244 35 H 2.175356 4.212507 3.564753 1.090609 2.761862 36 H 2.180692 4.266414 2.721804 1.092657 3.453959 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775029 39 H 3.785744 3.891685 2.134469 3.675618 4.984840 40 H 5.163501 5.107405 3.433464 5.634102 6.486129 41 H 5.652866 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970460 6.450122 5.657657 43 H 4.968323 5.523157 7.245995 5.806218 3.512098 44 H 6.536759 4.481816 5.098280 7.349939 7.022682 45 H 6.384660 6.909929 8.652168 6.948542 4.881204 46 H 4.589024 5.235295 6.253394 4.655137 3.727490 47 H 8.329430 8.755443 10.470516 8.697217 6.895286 48 H 7.067064 7.524675 8.613734 7.018391 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869818 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350112 6.853286 4.589086 5.043036 22 C 6.700106 7.350911 1.374849 8.051854 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950878 7.849809 1.474353 9.306372 9.220920 25 C 4.969918 4.411345 7.278382 5.654742 5.155471 26 C 9.167201 9.211479 2.517538 10.536256 10.579040 27 C 8.151336 7.631269 2.490723 9.459231 9.007139 28 C 10.363796 10.207263 3.789965 11.726306 11.588818 29 C 9.473492 8.800974 3.772916 10.765009 10.167533 30 C 10.509283 10.031090 4.287254 11.838383 11.409879 31 C 11.856292 11.250283 5.719039 13.171497 12.620138 32 H 2.750378 3.869539 4.322497 3.982235 4.837557 33 H 4.150553 4.513096 3.648247 5.486006 5.770830 34 H 2.900303 4.132956 4.820085 4.177282 5.127373 35 H 4.573739 3.871099 4.127686 5.596062 5.022045 36 H 3.376748 3.034917 5.371947 4.162371 3.877230 37 H 4.553349 4.659777 4.313996 5.517946 5.605482 38 H 4.047756 2.927421 4.968237 5.108910 4.252194 39 H 3.356548 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831264 7.128699 4.438572 5.401562 43 H 7.621614 8.392508 2.219208 8.961503 9.642713 44 H 5.860625 4.971403 7.982066 6.445390 5.626079 45 H 9.291734 9.603229 2.749710 10.662081 10.944136 46 H 7.391069 6.673877 2.679394 8.654945 8.038745 47 H 11.294123 11.236370 4.664230 12.664955 12.616424 48 H 9.810370 8.880579 4.639719 11.048447 10.215370 21 22 23 24 25 21 C 0.000000 22 C 6.938449 0.000000 23 C 5.125395 8.896630 0.000000 24 C 7.826147 2.545041 9.850030 0.000000 25 C 2.098229 7.726185 5.711132 7.946337 0.000000 26 C 8.876675 3.036108 11.154871 1.407039 9.068534 27 C 7.970351 3.786796 9.812058 1.406511 7.732322 28 C 9.902379 4.422360 12.261769 2.431939 9.877657 29 C 9.095830 4.971160 11.048876 2.432232 8.661788 30 C 10.008642 5.234671 12.221448 2.813069 9.698544 31 C 11.227998 6.642770 13.494421 4.244870 10.765022 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877888 6.150867 4.662688 3.883663 34 H 2.656019 4.667455 5.117837 6.073779 4.152358 35 H 6.451335 4.888639 5.755911 4.936853 6.578938 36 H 6.207269 5.794781 4.347680 6.428759 6.650268 37 H 7.053626 4.630129 5.960544 5.385052 7.645923 38 H 3.705005 5.724091 5.157442 5.647240 3.173837 39 H 4.724307 7.342589 3.377074 7.482766 4.341584 40 H 5.101154 8.545386 2.165096 10.015466 6.402141 41 H 5.823401 9.489792 2.146708 9.898653 5.620597 42 H 1.080746 7.007619 5.208265 8.218576 3.157079 43 H 7.685768 1.079840 9.869350 2.952367 8.541525 44 H 3.142940 8.543732 6.313407 8.507644 1.081139 45 H 9.043099 2.738535 11.398124 2.167463 9.462407 46 H 7.363580 4.052737 8.909860 2.149940 7.019464 47 H 10.757187 5.080958 13.250850 3.414213 10.792413 48 H 9.409031 5.912271 11.200879 3.414669 8.745868 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831218 6.159124 8.101278 7.541262 8.419549 33 H 5.749999 4.961696 6.847663 6.198287 7.048154 34 H 7.108369 6.523196 8.323532 7.828324 8.649374 35 H 6.276289 4.732693 7.221623 5.922969 7.076979 36 H 7.725129 6.404241 8.789789 7.649534 8.764009 37 H 6.546769 5.587331 7.651496 6.844997 7.788733 38 H 6.977156 5.289392 7.827026 6.361541 7.565372 39 H 8.873950 7.084960 9.762134 8.162180 9.451967 40 H 11.186219 10.277467 12.425289 11.610756 12.627742 41 H 11.281984 9.555605 12.219881 10.639141 11.934069 42 H 9.201254 8.524719 10.307924 9.706954 10.545466 43 H 2.926162 4.330488 4.265357 5.333103 5.313324 44 H 9.626987 8.143197 10.322708 8.948701 10.016917 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365177 3.259985 0.000000 34 H 10.009663 2.627327 1.778500 0.000000 35 H 8.322277 3.063815 4.282744 4.771182 0.000000 36 H 10.047755 2.501522 4.734904 4.552849 1.775546 37 H 9.103250 2.479564 4.867843 4.902584 1.773849 38 H 8.730608 4.050849 2.616162 3.474964 3.507073 39 H 10.602292 4.330197 4.555172 4.593674 3.572346 40 H 13.987698 4.506190 6.160521 4.657179 6.463537 41 H 13.082082 5.816819 6.625800 6.126919 5.584656 42 H 11.811481 4.952617 3.590003 2.557001 6.883575 43 H 6.650955 5.161249 4.727504 5.458248 5.940998 44 H 10.984473 7.016906 4.779902 5.204900 7.179372 45 H 4.589696 6.865038 5.948909 7.128029 6.740687 46 H 4.605093 5.592471 4.482741 6.021796 3.874644 47 H 2.681210 8.978932 7.731515 9.160141 8.241055 48 H 2.681861 8.068064 6.689227 8.349656 6.136937 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012551 4.838577 0.000000 39 H 3.191714 4.734044 2.439374 0.000000 40 H 4.962362 6.160041 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800147 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382649 4.734287 43 H 6.825680 5.584005 6.724881 8.405605 9.386885 44 H 7.340940 8.396268 3.700804 4.737996 7.227833 45 H 8.034521 6.758913 7.502989 9.377173 11.223001 46 H 5.574897 4.973842 4.384857 6.070971 9.526123 47 H 9.775096 8.565848 8.854819 10.818009 13.325724 48 H 7.895021 7.256775 6.444932 8.135524 11.952527 41 42 43 44 45 41 H 0.000000 42 H 6.271143 0.000000 43 H 10.536414 7.683513 0.000000 44 H 5.906506 4.172844 9.360541 0.000000 45 H 11.717898 9.245329 2.262608 10.103129 0.000000 46 H 8.540540 7.981726 4.803114 7.406712 4.302076 47 H 13.269273 11.115449 4.713022 11.243653 2.454193 48 H 10.583663 10.109720 6.354565 8.913533 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691662 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0472455165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1632 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 Conv=0.68D-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 0.000000552 -0.000002443 -0.000001750 2 9 0.000000377 -0.000002176 -0.000000543 3 9 -0.000000049 0.000000474 -0.000000086 4 8 -0.000000196 0.000001155 0.000000457 5 7 -0.000000168 -0.000001018 0.000002414 6 7 0.000000172 -0.000000078 -0.000001094 7 7 -0.000000389 0.000000179 0.000003004 8 7 -0.000000377 -0.000001159 0.000004256 9 7 -0.000000357 0.000002703 -0.000000049 10 6 -0.000000003 -0.000000058 0.000000087 11 6 0.000000225 -0.000000394 -0.000001337 12 6 0.000000024 -0.000001198 0.000001068 13 6 -0.000000003 0.000000069 0.000000070 14 6 0.000000181 0.000000805 -0.000002294 15 6 0.000000262 -0.000000771 -0.000001364 16 6 0.000000156 -0.000000986 -0.000000263 17 6 -0.000000229 0.000001283 0.000000262 18 6 0.000000275 -0.000000698 -0.000001236 19 6 0.000000147 -0.000000875 -0.000000336 20 6 -0.000000231 0.000001433 0.000000262 21 6 -0.000000191 -0.000001678 0.000003116 22 6 0.000000483 -0.000002019 -0.000001600 23 6 -0.000000031 0.000000347 -0.000000034 24 6 0.000000109 -0.000000005 -0.000000998 25 6 -0.000000584 0.000000001 0.000004217 26 6 0.000000213 -0.000000598 -0.000001172 27 6 -0.000000109 0.000001301 -0.000000535 28 6 0.000000112 0.000000086 -0.000000901 29 6 -0.000000268 0.000002006 -0.000000331 30 6 -0.000000140 0.000001399 -0.000000493 31 6 -0.000000195 0.000002138 -0.000000277 32 1 0.000000372 -0.000001214 -0.000001689 33 1 0.000000006 -0.000001193 0.000001139 34 1 0.000000182 -0.000002138 0.000000762 35 1 0.000000042 0.000001645 -0.000002000 36 1 0.000000153 0.000001090 -0.000002341 37 1 0.000000356 0.000000529 -0.000003299 38 1 -0.000000335 0.000001189 0.000001418 39 1 -0.000000352 0.000002114 0.000000521 40 1 0.000000308 -0.000001721 -0.000000555 41 1 -0.000000374 0.000002376 0.000000463 42 1 -0.000000012 -0.000002716 0.000002864 43 1 0.000000591 -0.000002751 -0.000001731 44 1 -0.000000732 0.000000743 0.000004918 45 1 0.000000411 -0.000001598 -0.000001500 46 1 -0.000000175 0.000001768 -0.000000422 47 1 0.000000193 -0.000000368 -0.000001071 48 1 -0.000000402 0.000003018 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000012 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 31 DE= -3.77D-11 DEPred=-1.40D-12 R= 2.69D+01 Trust test= 2.69D+01 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00241 0.00333 0.00444 0.00506 Eigenvalues --- 0.00737 0.00964 0.01308 0.01360 0.01472 Eigenvalues --- 0.01743 0.01772 0.01874 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02103 0.02121 0.02129 Eigenvalues --- 0.02130 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02264 0.02388 Eigenvalues --- 0.02445 0.02511 0.02929 0.03767 0.04622 Eigenvalues --- 0.04777 0.04918 0.05376 0.05511 0.05556 Eigenvalues --- 0.05622 0.05828 0.05879 0.06541 0.07227 Eigenvalues --- 0.07992 0.08271 0.08333 0.09441 0.12410 Eigenvalues --- 0.14346 0.15277 0.15462 0.15975 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16087 0.16114 0.16219 0.17236 Eigenvalues --- 0.18025 0.18904 0.19809 0.20484 0.21953 Eigenvalues --- 0.22349 0.22710 0.22970 0.23913 0.23944 Eigenvalues --- 0.24119 0.24434 0.24856 0.24968 0.24999 Eigenvalues --- 0.25219 0.25421 0.25766 0.26073 0.26545 Eigenvalues --- 0.26808 0.27780 0.28522 0.29405 0.30417 Eigenvalues --- 0.31051 0.31682 0.32532 0.34269 0.34429 Eigenvalues --- 0.34548 0.34635 0.34692 0.34820 0.35120 Eigenvalues --- 0.35217 0.35434 0.35450 0.35517 0.35534 Eigenvalues --- 0.35619 0.35666 0.35709 0.35928 0.36089 Eigenvalues --- 0.36105 0.40740 0.41062 0.41162 0.41819 Eigenvalues --- 0.42136 0.42635 0.44011 0.44283 0.44980 Eigenvalues --- 0.45674 0.46142 0.46519 0.46824 0.47137 Eigenvalues --- 0.47243 0.48062 0.48307 0.49490 0.50633 Eigenvalues --- 0.51274 0.53153 0.53764 0.54998 0.59471 Eigenvalues --- 0.62452 0.63132 1.25649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.73239153D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.51163538D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 -0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 -0.00000 0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 -0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 -0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R25 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 -0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 -0.00000 0.00000 0.00000 0.00000 2.59809 R33 2.78612 -0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 -0.00000 0.00000 0.00000 0.00000 2.62612 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 0.00000 0.00000 0.00000 0.00000 2.65892 R41 2.65792 -0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 0.00000 0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 -0.00000 0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 -0.00000 0.00000 0.00000 0.00000 1.55726 A2 1.87676 0.00000 0.00000 0.00000 0.00000 1.87676 A3 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A4 1.90635 -0.00000 0.00000 -0.00000 -0.00000 1.90635 A5 2.27583 0.00000 0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 0.00000 0.00000 0.00000 0.00000 1.96332 A7 1.79246 -0.00000 0.00000 -0.00000 -0.00000 1.79246 A8 1.79271 -0.00000 0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A10 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A11 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A12 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94472 0.00000 0.00000 0.00000 0.00000 1.94472 A16 1.97895 -0.00000 0.00000 0.00000 0.00000 1.97895 A17 1.85203 -0.00000 0.00000 -0.00000 -0.00000 1.85203 A18 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A19 1.89630 -0.00000 0.00000 -0.00000 -0.00000 1.89630 A20 1.86947 0.00000 0.00000 -0.00000 -0.00000 1.86947 A21 1.95467 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.661831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786986 2.573199 2 9 0 -3.575329 -1.121623 1.750310 3 9 0 -7.052019 -1.123888 -1.407997 4 8 0 -0.882084 0.264049 -1.287075 5 7 0 -2.113388 2.063886 0.703609 6 7 0 1.549351 -1.024319 0.243227 7 7 0 -1.792717 2.767605 -0.418302 8 7 0 -3.440392 3.816833 0.723929 9 7 0 8.659374 1.015524 -1.650498 10 6 0 -1.571357 -0.221112 -0.150473 11 6 0 -0.894226 -1.580159 0.257937 12 6 0 -1.434169 0.809627 1.006346 13 6 0 -3.057847 -0.467769 -0.480511 14 6 0 -0.816760 -2.550796 -0.934974 15 6 0 0.477708 -1.407053 0.870522 16 6 0 -3.986655 -0.901712 0.470498 17 6 0 -3.548477 -0.268648 -1.777102 18 6 0 2.663055 -0.995923 1.065845 19 6 0 -5.327246 -1.129525 0.193766 20 6 0 -4.886522 -0.483618 -2.107289 21 6 0 -3.096500 2.706227 1.364443 22 6 0 2.422521 -1.378203 2.364389 23 6 0 -5.754061 -0.910630 -1.110508 24 6 0 3.957326 -0.572020 0.501145 25 6 0 -2.619569 3.803939 -0.358964 26 6 0 5.141378 -0.598549 1.260800 27 6 0 4.022629 -0.126404 -0.831309 28 6 0 6.349931 -0.191729 0.713631 29 6 0 5.226685 0.282343 -1.389502 30 6 0 6.401926 0.253345 -0.619598 31 6 0 7.646822 0.673588 -1.188532 32 1 0 -1.536115 -2.020295 1.025658 33 1 0 -0.374380 1.022708 1.159825 34 1 0 -1.860933 0.424483 1.931414 35 1 0 -0.164974 -2.148268 -1.711230 36 1 0 -1.808821 -2.720315 -1.360389 37 1 0 -0.415481 -3.513226 -0.606389 38 1 0 -1.064909 1.222671 -1.355625 39 1 0 -2.850975 0.056622 -2.539194 40 1 0 -6.007448 -1.463956 0.967295 41 1 0 -5.254018 -0.326066 -3.114653 42 1 0 -3.517348 2.339200 2.289748 43 1 0 3.111583 -1.439262 3.193558 44 1 0 -2.622609 4.571431 -1.120414 45 1 0 5.125345 -0.943947 2.288685 46 1 0 3.113850 -0.104429 -1.420351 47 1 0 7.255461 -0.217853 1.309679 48 1 0 5.263774 0.625016 -2.417804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462815 0.000000 3 F 8.793207 4.697051 0.000000 4 O 4.669644 4.289448 6.325274 0.000000 5 N 5.155786 3.657913 6.245867 2.952684 0.000000 6 N 2.575495 5.342575 8.758996 3.148585 4.812963 7 N 6.017541 4.796528 6.616908 2.802109 1.362620 8 N 7.243454 5.045792 6.480716 4.817816 2.198676 9 N 9.385655 12.877144 15.858239 9.577902 11.076700 10 C 3.912358 2.905133 5.695088 1.415041 2.498893 11 C 2.853132 3.102538 6.395462 2.405891 3.868339 12 C 3.743356 2.977881 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921417 4.106457 6.413912 2.837533 5.065717 15 C 1.767276 4.157235 7.872015 3.049072 4.334635 16 C 5.266665 1.362157 3.602022 3.753188 3.515429 17 C 6.308346 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277079 10.025913 4.437541 5.684018 19 C 6.568945 2.343524 2.353831 4.888190 4.559243 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043529 3.876933 6.164603 4.230652 1.347521 22 C 1.724527 6.034661 10.201102 5.191396 5.931327 23 C 7.534811 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655283 11.187272 5.226532 6.621372 25 C 7.160929 5.442764 6.710481 4.051057 2.100729 26 C 4.725403 8.746097 12.493094 6.596805 7.747946 27 C 4.999160 8.086048 11.134422 4.941293 6.693582 28 C 6.103102 10.022484 13.600827 7.517486 8.758748 29 C 6.319379 9.450132 12.358981 6.109655 7.837837 30 C 6.796021 10.346623 13.547213 7.314537 8.805652 31 C 8.223777 11.738664 14.809963 8.539301 10.038666 32 H 2.778922 2.343315 6.095197 3.315828 4.137330 33 H 3.343545 3.897807 7.469434 2.611637 2.077579 34 H 3.488963 2.315685 6.363685 3.367871 2.063706 35 H 4.398047 4.966566 6.969412 2.552142 5.231635 36 H 4.790002 3.918266 5.481055 3.125803 5.219332 37 H 3.804198 4.610686 7.098954 3.866376 5.975213 38 H 5.274916 4.630848 6.430752 0.978305 2.459145 39 H 6.525036 4.506972 4.507991 2.342512 3.884445 40 H 6.963076 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491316 42 H 5.950062 3.503092 6.177394 4.903522 2.136057 43 H 2.456568 6.848258 11.161208 6.239127 6.765516 44 H 8.094177 6.446674 7.220736 4.648736 3.142316 45 H 4.454896 8.719125 12.727374 7.094683 7.997424 46 H 4.931437 7.472141 10.216866 4.015100 6.044569 47 H 6.800514 10.877360 14.591458 8.555407 9.661728 48 H 7.142127 9.927420 12.480270 6.259426 8.138556 6 7 8 9 10 6 N 0.000000 7 N 5.097619 0.000000 8 N 6.968885 2.262831 0.000000 9 N 7.635416 10.669315 12.644745 0.000000 10 C 3.246376 3.008847 4.534630 10.413798 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584285 2.447827 3.626014 10.439388 1.555465 13 C 4.696788 3.474489 4.467083 11.868542 1.542536 14 C 3.052339 5.431835 7.083933 10.150257 2.571437 15 C 1.299385 4.923786 6.531614 8.897419 2.578285 16 C 5.542025 4.366603 4.756816 12.965202 2.585050 17 C 5.535397 3.761365 4.791450 12.275861 2.560701 18 C 1.384862 6.018367 7.780205 6.883334 4.473255 19 C 6.877579 5.296711 5.320503 14.269831 3.879487 20 C 6.872972 4.795285 5.347987 13.636252 3.858543 21 C 6.062840 2.209479 1.327390 12.253527 3.631851 22 C 2.320989 6.534472 8.003328 7.794073 4.859470 23 C 7.428684 5.449845 5.573790 14.551589 4.346506 24 C 2.463624 6.712784 8.604528 5.409170 5.578000 25 C 6.407386 1.327100 1.358887 11.690076 4.164523 26 C 3.757579 7.888730 9.665951 4.843262 6.869859 27 C 2.842179 6.508772 8.582806 4.845047 5.636061 28 C 4.894901 8.737370 10.579182 3.518536 7.968334 29 C 4.230361 7.509445 9.595699 3.519805 6.928350 30 C 5.091599 8.574042 10.553423 2.596101 8.001152 31 C 6.489374 9.699642 11.681772 1.164300 9.319489 32 H 3.335306 5.007480 6.147307 10.969321 2.149788 33 H 2.954862 2.747149 4.171039 9.460797 2.167192 34 H 4.071736 3.319042 3.932016 11.129074 2.198840 35 H 2.832327 5.337324 7.227780 9.374560 2.850931 36 H 4.089659 5.568218 7.052709 11.118622 2.786809 37 H 3.282845 6.432807 8.040498 10.195721 3.518796 38 H 3.799953 1.948102 4.086213 9.730957 1.947663 39 H 5.317252 3.601045 5.013439 11.584360 2.724068 40 H 7.604128 6.131064 5.876711 15.103521 4.740567 41 H 7.618973 5.368587 5.931911 14.054398 4.728570 42 H 6.416614 3.239046 2.154324 12.866632 4.036924 43 H 3.364104 7.402393 8.755225 7.763301 5.881867 44 H 7.111764 2.106056 2.154017 11.840971 5.001438 45 H 4.120448 8.304395 9.923978 5.643231 7.163645 46 H 2.461980 5.772961 7.932989 5.662164 4.855653 47 H 5.860665 9.683408 11.446530 3.500691 8.946774 48 H 4.857812 7.640861 9.788804 3.503048 7.250913 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657822 4.951368 18 C 3.694360 4.477812 5.949696 4.304651 2.232245 19 C 4.456327 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712803 6.204438 21 C 4.944438 2.547286 3.671457 6.174206 5.471562 22 C 3.934303 4.637342 6.241537 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961154 5.588596 7.084290 5.363757 3.597424 25 C 5.687344 3.497878 4.295853 6.630578 6.185402 26 C 6.196597 6.729453 8.383112 6.643200 4.749296 27 C 5.241691 5.833505 7.097374 5.413696 4.135547 28 C 7.390075 7.853701 9.487279 7.722989 5.998719 29 C 6.606703 7.098246 8.367939 6.690030 5.523997 30 C 7.574011 8.022315 9.488238 7.750619 6.330382 31 C 8.951042 9.343468 10.788602 9.060528 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784535 1.089134 2.836564 4.261310 3.154245 35 H 2.175357 4.212508 3.564753 1.090609 2.761863 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775029 39 H 3.785744 3.891684 2.134469 3.675620 4.984841 40 H 5.163500 5.107405 3.433464 5.634101 6.486128 41 H 5.652867 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970460 6.450122 5.657657 43 H 4.968322 5.523157 7.245995 5.806218 3.512098 44 H 6.536759 4.481815 5.098279 7.349938 7.022682 45 H 6.384665 6.909895 8.652157 6.948565 4.881207 46 H 4.589020 5.235345 6.253412 4.655104 3.727488 47 H 8.329432 8.755421 10.470509 8.697232 6.895287 48 H 7.067061 7.524715 8.613749 7.018366 6.152139 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043035 22 C 6.700105 7.350911 1.374849 8.051853 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849811 1.474354 9.306373 9.220921 25 C 4.969918 4.411343 7.278384 5.654741 5.155469 26 C 9.167196 9.211475 2.517539 10.536251 10.579037 27 C 8.151345 7.631278 2.490723 9.459238 9.007147 28 C 10.363792 10.207260 3.789965 11.726303 11.588816 29 C 9.473501 8.800983 3.772916 10.765016 10.167540 30 C 10.509285 10.031093 4.287254 11.838386 11.409882 31 C 11.856295 11.250286 5.719040 13.171500 12.620140 32 H 2.750378 3.869539 4.322497 3.982234 4.837557 33 H 4.150553 4.513096 3.648248 5.486005 5.770829 34 H 2.900304 4.132956 4.820086 4.177282 5.127373 35 H 4.573738 3.871099 4.127687 5.596061 5.022045 36 H 3.376747 3.034918 5.371947 4.162369 3.877230 37 H 4.553347 4.659777 4.313997 5.517944 5.605483 38 H 4.047756 2.927420 4.968238 5.108910 4.252193 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746122 4.831264 7.128700 4.438572 5.401562 43 H 7.621614 8.392509 2.219209 8.961502 9.642713 44 H 5.860624 4.971402 7.982068 6.445389 5.626077 45 H 9.291724 9.603221 2.749711 10.662072 10.944130 46 H 7.391085 6.673893 2.679394 8.654958 8.038757 47 H 11.294116 11.236364 4.664230 12.664948 12.616420 48 H 9.810383 8.880592 4.639719 11.048458 10.215381 21 22 23 24 25 21 C 0.000000 22 C 6.938448 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826152 2.545041 9.850031 0.000000 25 C 2.098229 7.726184 5.711131 7.946342 0.000000 26 C 8.876651 3.036108 11.154868 1.407039 9.068508 27 C 7.970390 3.786797 9.812065 1.406511 7.732367 28 C 9.902361 4.422360 12.261766 2.431939 9.877639 29 C 9.095869 4.971162 11.048882 2.432233 8.661833 30 C 10.008654 5.234672 12.221450 2.813070 9.698558 31 C 11.228012 6.642771 13.494424 4.244871 10.765039 32 H 4.988947 4.227917 4.856504 5.705305 6.083811 33 H 3.207186 3.877887 6.150867 4.662692 3.883663 34 H 2.656019 4.667454 5.117837 6.073782 4.152358 35 H 6.451336 4.888640 5.755911 4.936853 6.578939 36 H 6.207268 5.794782 4.347679 6.428759 6.650267 37 H 7.053626 4.630130 5.960543 5.385051 7.645923 38 H 3.705006 5.724091 5.157441 5.647243 3.173837 39 H 4.724306 7.342589 3.377074 7.482768 4.341582 40 H 5.101154 8.545385 2.165096 10.015467 6.402141 41 H 5.823400 9.489792 2.146708 9.898654 5.620595 42 H 1.080747 7.007617 5.208264 8.218580 3.157079 43 H 7.685768 1.079840 9.869350 2.952368 8.541526 44 H 3.142940 8.543731 6.313405 8.507649 1.081138 45 H 9.043049 2.738534 11.398118 2.167464 9.462355 46 H 7.363648 4.052739 8.909871 2.149940 7.019542 47 H 10.757153 5.080958 13.250845 3.414214 10.792377 48 H 9.409092 5.912273 11.200889 3.414669 8.745940 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831220 6.159122 8.101280 7.541260 8.419549 33 H 5.749980 4.961730 6.847650 6.198318 7.048163 34 H 7.108353 6.523221 8.323521 7.828347 8.649381 35 H 6.276302 4.732675 7.221633 5.922952 7.076976 36 H 7.725141 6.404226 8.789798 7.649520 8.764006 37 H 6.546787 5.587305 7.651510 6.844973 7.788728 38 H 6.977143 5.289418 7.827017 6.361566 7.565379 39 H 8.873946 7.084970 9.762132 8.162189 9.451970 40 H 11.186215 10.277474 12.425286 11.610763 12.627744 41 H 11.281982 9.555611 12.219879 10.639147 11.934072 42 H 9.201231 8.524755 10.307907 9.706990 10.545477 43 H 2.926161 4.330491 4.265357 5.333106 5.313326 44 H 9.626961 8.143244 10.322688 8.948749 10.016932 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397587 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365187 3.259984 0.000000 34 H 10.009671 2.627326 1.778500 0.000000 35 H 8.322274 3.063815 4.282745 4.771182 0.000000 36 H 10.047751 2.501522 4.734904 4.552849 1.775546 37 H 9.103243 2.479564 4.867844 4.902584 1.773849 38 H 8.730616 4.050849 2.616162 3.474965 3.507074 39 H 10.602296 4.330198 4.555171 4.593674 3.572348 40 H 13.987701 4.506189 6.160521 4.657179 6.463536 41 H 13.082084 5.816820 6.625800 6.126919 5.584657 42 H 11.811494 4.952616 3.590003 2.557001 6.883576 43 H 6.650958 5.161248 4.727505 5.458248 5.940998 44 H 10.984490 7.016905 4.779902 5.204900 7.179373 45 H 4.589695 6.865043 5.948869 7.127996 6.740711 46 H 4.605093 5.592466 4.482800 6.021839 3.874606 47 H 2.681210 8.978935 7.731489 9.160120 8.241071 48 H 2.681862 8.068060 6.689273 8.349692 6.136909 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012551 4.838578 0.000000 39 H 3.191715 4.734045 2.439373 0.000000 40 H 4.962360 6.160040 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800147 2.500444 4.304039 42 H 6.468481 7.229113 4.533193 5.382648 4.734287 43 H 6.825680 5.584004 6.724882 8.405606 9.386884 44 H 7.340940 8.396268 3.700803 4.737994 7.227833 45 H 8.034544 6.758950 7.502964 9.377166 11.222993 46 H 5.574868 4.973793 4.384907 6.070987 9.526135 47 H 9.775111 8.565872 8.854801 10.818004 13.325718 48 H 7.894997 7.256736 6.444971 8.135537 11.952538 41 42 43 44 45 41 H 0.000000 42 H 6.271142 0.000000 43 H 10.536414 7.683513 0.000000 44 H 5.906503 4.172844 9.360542 0.000000 45 H 11.717894 9.245280 2.262603 10.103076 0.000000 46 H 8.540550 7.981788 4.803118 7.406794 4.302076 47 H 13.269269 11.115416 4.713021 11.243614 2.454192 48 H 10.583672 10.109777 6.354569 8.913611 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621901 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0470260972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2274 2154. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 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 0.000000552 -0.000002472 -0.000001756 2 9 0.000000336 -0.000002172 -0.000000596 3 9 -0.000000129 0.000000462 -0.000000110 4 8 -0.000000223 0.000001151 0.000000459 5 7 -0.000000103 -0.000000920 0.000002224 6 7 0.000000143 -0.000000055 -0.000001092 7 7 -0.000000558 0.000000102 0.000003326 8 7 -0.000000498 -0.000000894 0.000004202 9 7 -0.000000295 0.000002727 -0.000000076 10 6 -0.000000033 -0.000000059 0.000000154 11 6 0.000000234 -0.000000357 -0.000001328 12 6 -0.000000036 -0.000001059 0.000001058 13 6 -0.000000079 0.000000053 0.000000011 14 6 0.000000187 0.000000816 -0.000002293 15 6 0.000000237 -0.000000788 -0.000001392 16 6 0.000000271 -0.000000960 -0.000000247 17 6 -0.000000177 0.000001277 0.000000337 18 6 0.000000350 -0.000000769 -0.000001206 19 6 0.000000127 -0.000000882 -0.000000323 20 6 -0.000000203 0.000001445 0.000000229 21 6 0.000000043 -0.000002053 0.000003158 22 6 0.000000445 -0.000001969 -0.000001600 23 6 0.000000022 0.000000353 -0.000000001 24 6 0.000000045 -0.000000009 -0.000001053 25 6 -0.000000444 -0.000000063 0.000004041 26 6 0.000000293 -0.000000584 -0.000001184 27 6 -0.000000060 0.000001332 -0.000000557 28 6 0.000000143 0.000000126 -0.000001064 29 6 -0.000000159 0.000002018 -0.000000238 30 6 -0.000000087 0.000001414 -0.000000496 31 6 -0.000000470 0.000002046 -0.000000159 32 1 0.000000396 -0.000001222 -0.000001697 33 1 -0.000000021 -0.000001205 0.000001149 34 1 0.000000204 -0.000002148 0.000000732 35 1 0.000000041 0.000001643 -0.000002001 36 1 0.000000161 0.000001093 -0.000002337 37 1 0.000000360 0.000000525 -0.000003302 38 1 -0.000000314 0.000001158 0.000001425 39 1 -0.000000362 0.000002103 0.000000528 40 1 0.000000304 -0.000001723 -0.000000544 41 1 -0.000000385 0.000002373 0.000000457 42 1 -0.000000059 -0.000002696 0.000002911 43 1 0.000000609 -0.000002724 -0.000001724 44 1 -0.000000758 0.000000784 0.000004915 45 1 0.000000393 -0.000001642 -0.000001480 46 1 -0.000000183 0.000001791 -0.000000418 47 1 0.000000159 -0.000000398 -0.000001081 48 1 -0.000000421 0.000003031 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004915 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000042 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 32 DE= 1.05D-11 DEPred=-3.66D-12 R=-2.86D+00 Trust test=-2.86D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00242 0.00322 0.00468 0.00511 Eigenvalues --- 0.00736 0.00963 0.01305 0.01361 0.01473 Eigenvalues --- 0.01744 0.01779 0.01875 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02103 0.02121 0.02129 Eigenvalues --- 0.02131 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02264 0.02387 Eigenvalues --- 0.02445 0.02517 0.02930 0.03767 0.04623 Eigenvalues --- 0.04778 0.04924 0.05379 0.05511 0.05560 Eigenvalues --- 0.05622 0.05840 0.05885 0.06541 0.07239 Eigenvalues --- 0.07988 0.08272 0.08319 0.09440 0.12447 Eigenvalues --- 0.14329 0.15318 0.15504 0.15975 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16038 0.16097 0.16115 0.16233 0.17229 Eigenvalues --- 0.18023 0.18984 0.19871 0.20534 0.21954 Eigenvalues --- 0.22349 0.22709 0.22995 0.23911 0.23949 Eigenvalues --- 0.24121 0.24433 0.24873 0.24977 0.25000 Eigenvalues --- 0.25216 0.25421 0.25766 0.26085 0.26550 Eigenvalues --- 0.26812 0.27779 0.28543 0.29416 0.30456 Eigenvalues --- 0.31109 0.31703 0.32640 0.34265 0.34428 Eigenvalues --- 0.34548 0.34641 0.34689 0.34820 0.35117 Eigenvalues --- 0.35231 0.35434 0.35448 0.35528 0.35534 Eigenvalues --- 0.35619 0.35667 0.35711 0.35931 0.36101 Eigenvalues --- 0.36134 0.40684 0.41066 0.41173 0.41824 Eigenvalues --- 0.42128 0.42651 0.44009 0.44316 0.45008 Eigenvalues --- 0.45654 0.46145 0.46533 0.46860 0.47148 Eigenvalues --- 0.47264 0.48032 0.48264 0.49492 0.50451 Eigenvalues --- 0.51301 0.53142 0.53849 0.55015 0.59531 Eigenvalues --- 0.62553 0.63378 1.25634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.20310544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26044 0.73956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 -0.00000 -0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 -0.00000 0.00000 -0.00000 0.00000 1.84873 R7 2.57498 -0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 -0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 -0.00000 -0.00000 0.00000 -0.00000 2.45548 R11 2.61701 0.00000 -0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 -0.00000 -0.00000 -0.00000 -0.00000 2.50785 R13 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D97 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D98 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D99 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 D100 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D101 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D102 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D103 0.00289 -0.00000 0.00000 0.00000 0.00000 0.00289 D104 -3.13355 0.00000 0.00000 -0.00000 0.00000 -3.13355 D105 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D106 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D107 -0.00224 -0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D108 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D109 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D110 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D111 3.13491 0.00000 -0.00000 0.00000 -0.00000 3.13490 D112 -0.00418 -0.00000 -0.00000 -0.00000 -0.00000 -0.00419 D113 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D114 -3.14031 0.00000 0.00000 -0.00000 0.00000 -3.14031 D115 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00065 -0.00000 0.00000 -0.00000 0.00000 -0.00065 D117 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 0.00000 -0.00000 0.00000 -3.14118 D119 3.13875 -0.00000 -0.00000 0.00000 -0.00000 3.13875 D120 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D121 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.282682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786982 2.573204 2 9 0 -3.575329 -1.121618 1.750313 3 9 0 -7.052019 -1.123892 -1.407994 4 8 0 -0.882083 0.264043 -1.287076 5 7 0 -2.113387 2.063888 0.703601 6 7 0 1.549350 -1.024319 0.243230 7 7 0 -1.792714 2.767603 -0.418312 8 7 0 -3.440389 3.816836 0.723915 9 7 0 8.659370 1.015533 -1.650496 10 6 0 -1.571357 -0.221113 -0.150473 11 6 0 -0.894226 -1.580159 0.257942 12 6 0 -1.434169 0.809629 1.006343 13 6 0 -3.057847 -0.467771 -0.480510 14 6 0 -0.816761 -2.550800 -0.934966 15 6 0 0.477708 -1.407051 0.870526 16 6 0 -3.986655 -0.901711 0.470500 17 6 0 -3.548477 -0.268654 -1.777102 18 6 0 2.663055 -0.995923 1.065848 19 6 0 -5.327246 -1.129525 0.193769 20 6 0 -4.886522 -0.483625 -2.107288 21 6 0 -3.096499 2.706232 1.364432 22 6 0 2.422522 -1.378199 2.364392 23 6 0 -5.754060 -0.910634 -1.110506 24 6 0 3.957326 -0.572020 0.501146 25 6 0 -2.619566 3.803937 -0.358978 26 6 0 5.141385 -0.598586 1.260789 27 6 0 4.022621 -0.126368 -0.831296 28 6 0 6.349937 -0.191763 0.713621 29 6 0 5.226676 0.282382 -1.389489 30 6 0 6.401924 0.253349 -0.619596 31 6 0 7.646819 0.673594 -1.188530 32 1 0 -1.536115 -2.020293 1.025664 33 1 0 -0.374380 1.022710 1.159822 34 1 0 -1.860934 0.424489 1.931411 35 1 0 -0.164974 -2.148275 -1.711224 36 1 0 -1.808822 -2.720320 -1.360380 37 1 0 -0.415482 -3.513229 -0.606378 38 1 0 -1.064907 1.222666 -1.355629 39 1 0 -2.850974 0.056612 -2.539195 40 1 0 -6.007449 -1.463952 0.967299 41 1 0 -5.254018 -0.326077 -3.114653 42 1 0 -3.517348 2.339208 2.289739 43 1 0 3.111583 -1.439253 3.193562 44 1 0 -2.622605 4.571427 -1.120431 45 1 0 5.125358 -0.944016 2.288663 46 1 0 3.113837 -0.104366 -1.420329 47 1 0 7.255472 -0.217915 1.309659 48 1 0 5.263760 0.625084 -2.417781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462817 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669645 4.289448 6.325274 0.000000 5 N 5.155788 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342574 8.758996 3.148584 4.812962 7 N 6.017542 4.796528 6.616909 2.802108 1.362620 8 N 7.243456 5.045793 6.480717 4.817816 2.198676 9 N 9.385654 12.877142 15.858238 9.577899 11.076693 10 C 3.912358 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395462 2.405891 3.868339 12 C 3.743358 2.977880 6.413093 2.421205 1.458134 13 C 5.063894 2.381570 4.152606 2.433115 2.950156 14 C 3.921416 4.106457 6.413912 2.837532 5.065717 15 C 1.767276 4.157235 7.872015 3.049071 4.334634 16 C 5.266666 1.362157 3.602022 3.753188 3.515429 17 C 6.308347 3.629177 3.625256 2.762887 3.695149 18 C 2.553179 6.277079 10.025913 4.437541 5.684018 19 C 6.568946 2.343524 2.353831 4.888190 4.559244 20 C 7.449248 4.123997 2.363965 4.155392 4.699063 21 C 6.043532 3.876933 6.164604 4.230652 1.347521 22 C 1.724527 6.034661 10.201103 5.191396 5.931328 23 C 7.534812 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655283 11.187272 5.226530 6.621371 25 C 7.160931 5.442764 6.710483 4.051057 2.100729 26 C 4.725403 8.746102 12.493096 6.596811 7.747963 27 C 4.999160 8.086041 11.134419 4.941283 6.693558 28 C 6.103102 10.022488 13.600828 7.517490 8.758762 29 C 6.319378 9.450125 12.358977 6.109646 7.837813 30 C 6.796020 10.346622 13.547212 7.314534 8.805647 31 C 8.223776 11.738662 14.809962 8.539299 10.038660 32 H 2.778923 2.343315 6.095196 3.315828 4.137330 33 H 3.343547 3.897806 7.469434 2.611637 2.077579 34 H 3.488965 2.315684 6.363685 3.367871 2.063706 35 H 4.398046 4.966566 6.969411 2.552141 5.231635 36 H 4.790002 3.918266 5.481055 3.125803 5.219332 37 H 3.804197 4.610687 7.098954 3.866375 5.975212 38 H 5.274917 4.630848 6.430753 0.978305 2.459145 39 H 6.525036 4.506972 4.507991 2.342512 3.884445 40 H 6.963077 2.577889 2.617019 5.859825 5.261075 41 H 8.405764 5.207569 2.604227 4.775153 5.491317 42 H 5.950065 3.503092 6.177394 4.903522 2.136057 43 H 2.456568 6.848259 11.161209 6.239127 6.765516 44 H 8.094178 6.446674 7.220738 4.648735 3.142316 45 H 4.454895 8.719135 12.727377 7.094693 7.997458 46 H 4.931437 7.472129 10.216859 4.015079 6.044524 47 H 6.800513 10.877367 14.591461 8.555415 9.661752 48 H 7.142126 9.927410 12.480264 6.259411 8.138518 6 7 8 9 10 6 N 0.000000 7 N 5.097618 0.000000 8 N 6.968884 2.262831 0.000000 9 N 7.635416 10.669307 12.644735 0.000000 10 C 3.246375 3.008847 4.534630 10.413796 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584284 2.447827 3.626014 10.439384 1.555465 13 C 4.696787 3.474489 4.467083 11.868540 1.542536 14 C 3.052339 5.431835 7.083932 10.150260 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366603 4.756817 12.965200 2.585050 17 C 5.535396 3.761366 4.791450 12.275859 2.560701 18 C 1.384862 6.018367 7.780205 6.883333 4.473255 19 C 6.877579 5.296712 5.320504 14.269829 3.879487 20 C 6.872971 4.795286 5.347988 13.636250 3.858543 21 C 6.062839 2.209479 1.327390 12.253518 3.631851 22 C 2.320989 6.534472 8.003329 7.794072 4.859471 23 C 7.428683 5.449846 5.573790 14.551587 4.346506 24 C 2.463624 6.712782 8.604526 5.409169 5.577999 25 C 6.407385 1.327100 1.358887 11.690065 4.164523 26 C 3.757578 7.888748 9.665973 4.843262 6.869865 27 C 2.842180 6.508744 8.582777 4.845046 5.636052 28 C 4.894900 8.737384 10.579199 3.518536 7.968338 29 C 4.230362 7.509418 9.595669 3.519805 6.928342 30 C 5.091599 8.574036 10.553417 2.596101 8.001150 31 C 6.489374 9.699634 11.681764 1.164300 9.319487 32 H 3.335306 5.007480 6.147307 10.969321 2.149788 33 H 2.954862 2.747149 4.171039 9.460792 2.167192 34 H 4.071736 3.319042 3.932016 11.129070 2.198840 35 H 2.832327 5.337323 7.227779 9.374562 2.850931 36 H 4.089658 5.568218 7.052709 11.118625 2.786809 37 H 3.282845 6.432806 8.040498 10.195725 3.518796 38 H 3.799952 1.948101 4.086213 9.730952 1.947663 39 H 5.317251 3.601046 5.013439 11.584358 2.724068 40 H 7.604128 6.131065 5.876712 15.103519 4.740567 41 H 7.618972 5.368588 5.931912 14.054396 4.728570 42 H 6.416614 3.239046 2.154324 12.866625 4.036924 43 H 3.364104 7.402392 8.755225 7.763299 5.881867 44 H 7.111762 2.106056 2.154017 11.840960 5.001438 45 H 4.120446 8.304430 9.924020 5.643231 7.163655 46 H 2.461983 5.772910 7.932936 5.662163 4.855636 47 H 5.860664 9.683433 11.446561 3.500691 8.946782 48 H 4.857813 7.640818 9.788756 3.503048 7.250900 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477812 5.949696 4.304651 2.232245 19 C 4.456327 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944438 2.547286 3.671457 6.174206 5.471562 22 C 3.934303 4.637343 6.241537 4.770085 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588595 7.084290 5.363757 3.597424 25 C 5.687344 3.497878 4.295853 6.630577 6.185401 26 C 6.196595 6.729467 8.383116 6.643191 4.749295 27 C 5.241692 5.833486 7.097367 5.413707 4.135548 28 C 7.390074 7.853711 9.487282 7.722982 5.998718 29 C 6.606704 7.098229 8.367933 6.690040 5.523998 30 C 7.574011 8.022312 9.488236 7.750621 6.330382 31 C 8.951042 9.343464 10.788600 9.060530 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784535 1.089134 2.836564 4.261310 3.154245 35 H 2.175357 4.212507 3.564753 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755943 3.804941 3.775028 39 H 3.785744 3.891685 2.134469 3.675619 4.984841 40 H 5.163500 5.107405 3.433464 5.634101 6.486128 41 H 5.652866 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970460 6.450122 5.657658 43 H 4.968323 5.523157 7.245995 5.806218 3.512098 44 H 6.536759 4.481815 5.098279 7.349938 7.022682 45 H 6.384661 6.909921 8.652165 6.948548 4.881205 46 H 4.589023 5.235311 6.253399 4.655127 3.727490 47 H 8.329430 8.755439 10.470515 8.697220 6.895286 48 H 7.067063 7.524688 8.613738 7.018383 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043036 22 C 6.700106 7.350911 1.374849 8.051854 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950878 7.849810 1.474353 9.306372 9.220921 25 C 4.969918 4.411344 7.278384 5.654742 5.155470 26 C 9.167200 9.211479 2.517538 10.536255 10.579039 27 C 8.151339 7.631272 2.490723 9.459233 9.007142 28 C 10.363796 10.207262 3.789965 11.726306 11.588818 29 C 9.473495 8.800977 3.772916 10.765011 10.167535 30 C 10.509284 10.031091 4.287254 11.838384 11.409880 31 C 11.856293 11.250285 5.719040 13.171498 12.620139 32 H 2.750378 3.869539 4.322497 3.982234 4.837557 33 H 4.150553 4.513096 3.648249 5.486005 5.770830 34 H 2.900303 4.132956 4.820087 4.177281 5.127372 35 H 4.573738 3.871099 4.127686 5.596061 5.022045 36 H 3.376747 3.034917 5.371947 4.162370 3.877230 37 H 4.553348 4.659777 4.313996 5.517945 5.605482 38 H 4.047756 2.927421 4.968238 5.108910 4.252194 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746122 4.831264 7.128701 4.438572 5.401562 43 H 7.621614 8.392509 2.219208 8.961503 9.642713 44 H 5.860625 4.971402 7.982067 6.445390 5.626078 45 H 9.291732 9.603227 2.749710 10.662079 10.944134 46 H 7.391074 6.673882 2.679394 8.654949 8.038749 47 H 11.294122 11.236369 4.664230 12.664953 12.616424 48 H 9.810374 8.880583 4.639719 11.048450 10.215374 21 22 23 24 25 21 C 0.000000 22 C 6.938449 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826151 2.545041 9.850031 0.000000 25 C 2.098229 7.726185 5.711132 7.946340 0.000000 26 C 8.876671 3.036108 11.154871 1.407039 9.068529 27 C 7.970364 3.786796 9.812060 1.406511 7.732336 28 C 9.902377 4.422360 12.261768 2.431939 9.877655 29 C 9.095844 4.971160 11.048878 2.432232 8.661803 30 C 10.008648 5.234671 12.221449 2.813070 9.698551 31 C 11.228006 6.642770 13.494423 4.244870 10.765030 32 H 4.988947 4.227918 4.856503 5.705305 6.083811 33 H 3.207186 3.877888 6.150867 4.662692 3.883663 34 H 2.656019 4.667456 5.117836 6.073782 4.152358 35 H 6.451335 4.888640 5.755910 4.936853 6.578937 36 H 6.207268 5.794781 4.347679 6.428758 6.650267 37 H 7.053626 4.630129 5.960543 5.385050 7.645922 38 H 3.705005 5.724091 5.157442 5.647241 3.173837 39 H 4.724306 7.342589 3.377074 7.482767 4.341583 40 H 5.101154 8.545386 2.165096 10.015467 6.402141 41 H 5.823400 9.489792 2.146708 9.898654 5.620596 42 H 1.080747 7.007620 5.208264 8.218580 3.157079 43 H 7.685769 1.079840 9.869350 2.952367 8.541525 44 H 3.142940 8.543731 6.313406 8.507647 1.081138 45 H 9.043087 2.738535 11.398123 2.167463 9.462394 46 H 7.363601 4.052738 8.909863 2.149940 7.019488 47 H 10.757181 5.080958 13.250849 3.414214 10.792406 48 H 9.409051 5.912271 11.200882 3.414669 8.745891 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831219 6.159123 8.101279 7.541262 8.419549 33 H 5.749996 4.961708 6.847662 6.198298 7.048159 34 H 7.108367 6.523205 8.323531 7.828332 8.649379 35 H 6.276292 4.732687 7.221625 5.922964 7.076977 36 H 7.725132 6.404236 8.789791 7.649530 8.764007 37 H 6.546772 5.587322 7.651498 6.844989 7.788730 38 H 6.977153 5.289400 7.827024 6.361549 7.565375 39 H 8.873949 7.084963 9.762134 8.162183 9.451968 40 H 11.186218 10.277469 12.425288 11.610758 12.627743 41 H 11.281984 9.555607 12.219881 10.639143 11.934070 42 H 9.201251 8.524731 10.307922 9.706967 10.545473 43 H 2.926162 4.330489 4.265357 5.333104 5.313324 44 H 9.626982 8.143212 10.322705 8.948716 10.016924 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365182 3.259984 0.000000 34 H 10.009668 2.627326 1.778500 0.000000 35 H 8.322275 3.063815 4.282744 4.771182 0.000000 36 H 10.047753 2.501522 4.734904 4.552849 1.775546 37 H 9.103246 2.479564 4.867843 4.902584 1.773849 38 H 8.730611 4.050849 2.616162 3.474965 3.507074 39 H 10.602294 4.330198 4.555172 4.593673 3.572347 40 H 13.987699 4.506189 6.160521 4.657178 6.463536 41 H 13.082083 5.816820 6.625800 6.126919 5.584656 42 H 11.811488 4.952617 3.590003 2.557001 6.883575 43 H 6.650956 5.161249 4.727505 5.458249 5.940998 44 H 10.984481 7.016905 4.779902 5.204900 7.179371 45 H 4.589696 6.865039 5.948900 7.128022 6.740693 46 H 4.605093 5.592469 4.482760 6.021809 3.874633 47 H 2.681210 8.978933 7.731510 9.160137 8.241058 48 H 2.681862 8.068063 6.689243 8.349669 6.136929 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191715 4.734045 2.439374 0.000000 40 H 4.962360 6.160040 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382648 4.734287 43 H 6.825680 5.584005 6.724880 8.405606 9.386884 44 H 7.340940 8.396268 3.700803 4.737994 7.227834 45 H 8.034527 6.758922 7.502983 9.377172 11.222999 46 H 5.574888 4.973827 4.384871 6.070976 9.526127 47 H 9.775099 8.565852 8.854815 10.818008 13.325723 48 H 7.895013 7.256762 6.444943 8.135528 11.952530 41 42 43 44 45 41 H 0.000000 42 H 6.271142 0.000000 43 H 10.536414 7.683514 0.000000 44 H 5.906505 4.172844 9.360541 0.000000 45 H 11.717897 9.245318 2.262606 10.103117 0.000000 46 H 8.540543 7.981745 4.803115 7.406736 4.302076 47 H 13.269272 11.115443 4.713021 11.243645 2.454193 48 H 10.583666 10.109738 6.354566 8.913557 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691662 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471619271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1634 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3160 597. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 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 0.000000551 -0.000002443 -0.000001730 2 9 0.000000358 -0.000002186 -0.000000519 3 9 -0.000000043 0.000000477 -0.000000084 4 8 -0.000000206 0.000001097 0.000000460 5 7 -0.000000253 -0.000000996 0.000002517 6 7 0.000000112 -0.000000062 -0.000001106 7 7 -0.000000333 0.000000251 0.000002868 8 7 -0.000000313 -0.000001301 0.000004309 9 7 -0.000000360 0.000002699 -0.000000047 10 6 0.000000011 -0.000000077 0.000000058 11 6 0.000000227 -0.000000386 -0.000001342 12 6 0.000000059 -0.000001255 0.000001061 13 6 -0.000000003 0.000000087 0.000000040 14 6 0.000000194 0.000000809 -0.000002305 15 6 0.000000340 -0.000000788 -0.000001394 16 6 0.000000143 -0.000000979 -0.000000264 17 6 -0.000000229 0.000001282 0.000000265 18 6 0.000000215 -0.000000725 -0.000001263 19 6 0.000000146 -0.000000876 -0.000000332 20 6 -0.000000228 0.000001433 0.000000265 21 6 -0.000000287 -0.000001599 0.000003159 22 6 0.000000467 -0.000002030 -0.000001543 23 6 -0.000000035 0.000000346 -0.000000036 24 6 0.000000154 -0.000000000 -0.000000971 25 6 -0.000000609 0.000000050 0.000004214 26 6 0.000000261 -0.000000588 -0.000001160 27 6 -0.000000107 0.000001317 -0.000000591 28 6 0.000000089 0.000000103 -0.000000951 29 6 -0.000000184 0.000002009 -0.000000308 30 6 -0.000000104 0.000001412 -0.000000510 31 6 -0.000000292 0.000002110 -0.000000236 32 1 0.000000383 -0.000001216 -0.000001684 33 1 0.000000034 -0.000001182 0.000001147 34 1 0.000000180 -0.000002141 0.000000757 35 1 0.000000034 0.000001642 -0.000001987 36 1 0.000000156 0.000001092 -0.000002336 37 1 0.000000354 0.000000533 -0.000003297 38 1 -0.000000359 0.000001199 0.000001445 39 1 -0.000000340 0.000002119 0.000000519 40 1 0.000000308 -0.000001720 -0.000000556 41 1 -0.000000376 0.000002375 0.000000463 42 1 0.000000023 -0.000002699 0.000002804 43 1 0.000000595 -0.000002744 -0.000001724 44 1 -0.000000724 0.000000739 0.000004915 45 1 0.000000404 -0.000001596 -0.000001510 46 1 -0.000000189 0.000001764 -0.000000423 47 1 0.000000185 -0.000000369 -0.000001069 48 1 -0.000000411 0.000003013 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004915 RMS 0.000001348 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 0.000000023 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 33 DE= 1.82D-12 DEPred=-1.28D-11 R=-1.42D-01 Trust test=-1.42D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00241 0.00336 0.00436 0.00504 Eigenvalues --- 0.00739 0.00963 0.01306 0.01362 0.01472 Eigenvalues --- 0.01743 0.01772 0.01875 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02103 0.02121 0.02129 Eigenvalues --- 0.02130 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02265 0.02388 Eigenvalues --- 0.02445 0.02510 0.02930 0.03768 0.04631 Eigenvalues --- 0.04779 0.04919 0.05380 0.05511 0.05556 Eigenvalues --- 0.05622 0.05827 0.05873 0.06542 0.07232 Eigenvalues --- 0.07995 0.08274 0.08310 0.09442 0.12406 Eigenvalues --- 0.14317 0.15275 0.15456 0.15975 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16013 Eigenvalues --- 0.16025 0.16083 0.16117 0.16219 0.17220 Eigenvalues --- 0.18030 0.18888 0.19786 0.20462 0.21953 Eigenvalues --- 0.22344 0.22705 0.22970 0.23910 0.23940 Eigenvalues --- 0.24100 0.24440 0.24849 0.24965 0.24999 Eigenvalues --- 0.25208 0.25422 0.25764 0.26057 0.26556 Eigenvalues --- 0.26839 0.27769 0.28513 0.29390 0.30487 Eigenvalues --- 0.31077 0.31667 0.32519 0.34272 0.34428 Eigenvalues --- 0.34549 0.34639 0.34696 0.34818 0.35121 Eigenvalues --- 0.35210 0.35434 0.35450 0.35511 0.35534 Eigenvalues --- 0.35619 0.35667 0.35710 0.35928 0.36084 Eigenvalues --- 0.36104 0.40712 0.41044 0.41159 0.41827 Eigenvalues --- 0.42137 0.42643 0.43996 0.44281 0.44967 Eigenvalues --- 0.45664 0.46145 0.46522 0.46810 0.47138 Eigenvalues --- 0.47226 0.48076 0.48349 0.49509 0.50699 Eigenvalues --- 0.51274 0.53170 0.53767 0.55027 0.59446 Eigenvalues --- 0.62496 0.63102 1.25611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.56517761D-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: 0.69115 0.30885 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 -0.00000 0.00000 0.00000 3.33967 R2 3.25888 -0.00000 -0.00000 0.00000 -0.00000 3.25888 R3 2.57410 0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 -0.00000 -0.00000 0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 -0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 -0.00000 0.00000 0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 0.00000 0.00000 -0.00000 0.00000 2.54645 R10 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 0.00000 -0.00000 0.00000 2.61701 R12 2.50785 0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 -0.00000 -0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 -0.00000 -0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 0.00000 0.00000 -0.00000 0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 0.00000 -0.00000 0.00000 0.00000 2.91497 R19 2.90992 -0.00000 -0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 0.00000 0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 0.00000 -0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 0.00000 0.00000 -0.00000 0.00000 2.05817 R24 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R25 2.64664 0.00000 0.00000 -0.00000 0.00000 2.64664 R26 2.06095 -0.00000 -0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 -0.00000 -0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 -0.00000 0.00000 -0.00000 2.62234 R30 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 0.00000 0.00000 0.00000 0.00000 2.59809 R33 2.78612 0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 -0.00000 0.00000 -0.00000 0.00000 2.62612 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 -0.00000 -0.00000 0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65892 0.00000 0.00000 0.00000 0.00000 2.65892 R41 2.65792 0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R47 2.65793 -0.00000 0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 -0.00000 0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 -0.00000 0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 -0.00000 0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 -0.00000 -0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A4 1.90635 -0.00000 0.00000 -0.00000 -0.00000 1.90635 A5 2.27583 -0.00000 -0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 -0.00000 0.00000 -0.00000 0.00000 1.96332 A7 1.79246 -0.00000 -0.00000 0.00000 -0.00000 1.79246 A8 1.79271 0.00000 0.00000 0.00000 0.00000 1.79271 A9 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 0.00000 -0.00000 -0.00000 -0.00000 1.90415 A11 1.93090 -0.00000 -0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 -0.00000 -0.00000 0.00000 -0.00000 1.91942 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94472 0.00000 0.00000 -0.00000 0.00000 1.94472 A16 1.97895 -0.00000 0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 -0.00000 -0.00000 0.00000 0.00000 1.85203 A18 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A19 1.89630 -0.00000 -0.00000 0.00000 0.00000 1.89630 A20 1.86947 0.00000 -0.00000 0.00000 -0.00000 1.86947 A21 1.95467 0.00000 0.00000 0.00000 0.00000 1.95467 A22 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A23 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A24 1.89597 -0.00000 -0.00000 0.00000 0.00000 1.89597 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14622 0.00000 0.00000 0.00000 0.00000 2.14622 A28 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A29 2.02756 -0.00000 -0.00000 0.00000 0.00000 2.02756 A30 1.92710 -0.00000 0.00000 -0.00000 0.00000 1.92710 A31 1.93236 -0.00000 -0.00000 -0.00000 -0.00000 1.93236 A32 1.91828 -0.00000 -0.00000 0.00000 0.00000 1.91828 A33 1.89944 0.00000 -0.00000 0.00000 -0.00000 1.89944 A34 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A35 1.88987 0.00000 -0.00000 0.00000 0.00000 1.88987 A36 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10671 -0.00000 -0.00000 -0.00000 -0.00000 2.10671 A38 2.19728 -0.00000 0.00000 -0.00000 0.00000 2.19728 A39 2.08117 0.00000 -0.00000 0.00000 0.00000 2.08117 A40 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 A41 2.16156 -0.00000 -0.00000 -0.00000 -0.00000 2.16156 A42 2.13328 -0.00000 0.00000 0.00000 0.00000 2.13328 A43 2.05839 -0.00000 0.00000 -0.00000 -0.00000 2.05839 A44 2.09150 0.00000 -0.00000 0.00000 0.00000 2.09150 A45 1.99834 0.00000 -0.00000 0.00000 -0.00000 1.99834 A46 2.07642 0.00000 -0.00000 0.00000 -0.00000 2.07642 A47 2.20842 -0.00000 0.00000 -0.00000 0.00000 2.20842 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11183 -0.00000 0.00000 -0.00000 -0.00000 2.11183 A50 2.12480 0.00000 -0.00000 0.00000 -0.00000 2.12480 A51 2.06774 0.00000 0.00000 -0.00000 -0.00000 2.06774 A52 2.12103 -0.00000 -0.00000 0.00000 0.00000 2.12103 A53 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A54 1.92966 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.136925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786982 2.573203 2 9 0 -3.575329 -1.121620 1.750312 3 9 0 -7.052019 -1.123890 -1.407996 4 8 0 -0.882083 0.264045 -1.287075 5 7 0 -2.113387 2.063887 0.703604 6 7 0 1.549350 -1.024320 0.243229 7 7 0 -1.792714 2.767604 -0.418308 8 7 0 -3.440389 3.816835 0.723920 9 7 0 8.659371 1.015530 -1.650497 10 6 0 -1.571357 -0.221113 -0.150473 11 6 0 -0.894226 -1.580160 0.257940 12 6 0 -1.434169 0.809628 1.006344 13 6 0 -3.057847 -0.467771 -0.480510 14 6 0 -0.816760 -2.550799 -0.934969 15 6 0 0.477708 -1.407052 0.870525 16 6 0 -3.986655 -0.901711 0.470499 17 6 0 -3.548477 -0.268652 -1.777102 18 6 0 2.663055 -0.995923 1.065847 19 6 0 -5.327246 -1.129525 0.193768 20 6 0 -4.886521 -0.483623 -2.107288 21 6 0 -3.096499 2.706230 1.364436 22 6 0 2.422521 -1.378198 2.364392 23 6 0 -5.754061 -0.910632 -1.110507 24 6 0 3.957326 -0.572020 0.501146 25 6 0 -2.619566 3.803938 -0.358973 26 6 0 5.141383 -0.598573 1.260793 27 6 0 4.022623 -0.126380 -0.831301 28 6 0 6.349935 -0.191751 0.713624 29 6 0 5.226679 0.282369 -1.389494 30 6 0 6.401925 0.253348 -0.619597 31 6 0 7.646820 0.673592 -1.188531 32 1 0 -1.536115 -2.020295 1.025662 33 1 0 -0.374380 1.022709 1.159823 34 1 0 -1.860934 0.424486 1.931412 35 1 0 -0.164974 -2.148273 -1.711226 36 1 0 -1.808822 -2.720319 -1.360383 37 1 0 -0.415481 -3.513229 -0.606382 38 1 0 -1.064907 1.222667 -1.355627 39 1 0 -2.850974 0.056616 -2.539195 40 1 0 -6.007449 -1.463953 0.967297 41 1 0 -5.254018 -0.326073 -3.114653 42 1 0 -3.517348 2.339205 2.289742 43 1 0 3.111583 -1.439253 3.193561 44 1 0 -2.622605 4.571429 -1.120425 45 1 0 5.125353 -0.943993 2.288671 46 1 0 3.113841 -0.104387 -1.420337 47 1 0 7.255468 -0.217894 1.309665 48 1 0 5.263765 0.625061 -2.417789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462817 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669644 4.289448 6.325274 0.000000 5 N 5.155786 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758996 3.148585 4.812962 7 N 6.017541 4.796529 6.616909 2.802109 1.362620 8 N 7.243454 5.045793 6.480717 4.817816 2.198676 9 N 9.385654 12.877143 15.858238 9.577900 11.076694 10 C 3.912358 2.905134 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743356 2.977881 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921417 4.106457 6.413913 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049071 4.334634 16 C 5.266666 1.362157 3.602022 3.753188 3.515429 17 C 6.308346 3.629177 3.625256 2.762887 3.695149 18 C 2.553180 6.277080 10.025913 4.437541 5.684017 19 C 6.568946 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043530 3.876933 6.164604 4.230652 1.347521 22 C 1.724527 6.034661 10.201103 5.191395 5.931326 23 C 7.534812 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187272 5.226530 6.621370 25 C 7.160929 5.442765 6.710483 4.051057 2.100729 26 C 4.725403 8.746101 12.493095 6.596809 7.747957 27 C 4.999160 8.086044 11.134420 4.941286 6.693566 28 C 6.103102 10.022487 13.600828 7.517488 8.758756 29 C 6.319379 9.450128 12.358978 6.109649 7.837821 30 C 6.796020 10.346623 13.547212 7.314535 8.805648 31 C 8.223776 11.738663 14.809962 8.539299 10.038661 32 H 2.778923 2.343316 6.095197 3.315828 4.137330 33 H 3.343545 3.897807 7.469434 2.611637 2.077579 34 H 3.488963 2.315685 6.363685 3.367871 2.063706 35 H 4.398047 4.966567 6.969411 2.552141 5.231635 36 H 4.790002 3.918266 5.481056 3.125803 5.219332 37 H 3.804198 4.610687 7.098955 3.866375 5.975213 38 H 5.274915 4.630849 6.430753 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342511 3.884445 40 H 6.963077 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491316 42 H 5.950062 3.503092 6.177394 4.903522 2.136057 43 H 2.456568 6.848259 11.161209 6.239126 6.765514 44 H 8.094176 6.446675 7.220738 4.648736 3.142316 45 H 4.454895 8.719132 12.727376 7.094689 7.997446 46 H 4.931437 7.472133 10.216861 4.015086 6.044538 47 H 6.800513 10.877365 14.591460 8.555412 9.661743 48 H 7.142127 9.927413 12.480266 6.259416 8.138530 6 7 8 9 10 6 N 0.000000 7 N 5.097618 0.000000 8 N 6.968884 2.262831 0.000000 9 N 7.635416 10.669309 12.644737 0.000000 10 C 3.246376 3.008848 4.534630 10.413796 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572359 12 C 3.584285 2.447827 3.626014 10.439385 1.555465 13 C 4.696787 3.474490 4.467084 11.868540 1.542536 14 C 3.052339 5.431835 7.083933 10.150259 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366603 4.756817 12.965200 2.585050 17 C 5.535396 3.761366 4.791451 12.275859 2.560701 18 C 1.384862 6.018366 7.780204 6.883333 4.473254 19 C 6.877579 5.296712 5.320504 14.269830 3.879487 20 C 6.872971 4.795286 5.347988 13.636250 3.858543 21 C 6.062839 2.209479 1.327390 12.253520 3.631851 22 C 2.320989 6.534470 8.003327 7.794072 4.859470 23 C 7.428683 5.449846 5.573790 14.551588 4.346506 24 C 2.463624 6.712782 8.604526 5.409169 5.577999 25 C 6.407385 1.327100 1.358887 11.690068 4.164523 26 C 3.757578 7.888741 9.665965 4.843262 6.869863 27 C 2.842180 6.508752 8.582786 4.845046 5.636055 28 C 4.894900 8.737379 10.579192 3.518536 7.968336 29 C 4.230362 7.509426 9.595678 3.519804 6.928345 30 C 5.091599 8.574037 10.553418 2.596101 8.001151 31 C 6.489374 9.699636 11.681766 1.164300 9.319487 32 H 3.335306 5.007481 6.147307 10.969321 2.149788 33 H 2.954862 2.747149 4.171039 9.460793 2.167192 34 H 4.071736 3.319042 3.932016 11.129071 2.198840 35 H 2.832327 5.337323 7.227779 9.374562 2.850931 36 H 4.089658 5.568219 7.052710 11.118624 2.786809 37 H 3.282845 6.432807 8.040498 10.195724 3.518796 38 H 3.799952 1.948101 4.086213 9.730953 1.947663 39 H 5.317251 3.601046 5.013440 11.584358 2.724068 40 H 7.604128 6.131065 5.876712 15.103519 4.740567 41 H 7.618972 5.368588 5.931912 14.054396 4.728570 42 H 6.416614 3.239046 2.154324 12.866627 4.036924 43 H 3.364104 7.402390 8.755223 7.763299 5.881866 44 H 7.111762 2.106056 2.154017 11.840962 5.001439 45 H 4.120447 8.304417 9.924005 5.643231 7.163651 46 H 2.461982 5.772926 7.932954 5.662163 4.855642 47 H 5.860665 9.683424 11.446550 3.500691 8.946779 48 H 4.857813 7.640832 9.788772 3.503048 7.250904 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839670 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477812 5.949696 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547286 3.671457 6.174206 5.471562 22 C 3.934303 4.637342 6.241537 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961154 5.588595 7.084290 5.363757 3.597424 25 C 5.687344 3.497878 4.295854 6.630578 6.185401 26 C 6.196596 6.729462 8.383114 6.643194 4.749295 27 C 5.241691 5.833492 7.097370 5.413704 4.135548 28 C 7.390074 7.853707 9.487281 7.722984 5.998718 29 C 6.606704 7.098235 8.367935 6.690037 5.523998 30 C 7.574011 8.022313 9.488237 7.750620 6.330382 31 C 8.951042 9.343465 10.788600 9.060529 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784535 1.089134 2.836564 4.261310 3.154245 35 H 2.175357 4.212507 3.564753 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984840 40 H 5.163501 5.107405 3.433464 5.634102 6.486129 41 H 5.652867 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970460 6.450122 5.657658 43 H 4.968323 5.523155 7.245995 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022682 45 H 6.384662 6.909912 8.652162 6.948553 4.881206 46 H 4.589022 5.235322 6.253403 4.655120 3.727490 47 H 8.329431 8.755433 10.470513 8.697224 6.895287 48 H 7.067063 7.524697 8.613742 7.018378 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853287 4.589086 5.043036 22 C 6.700105 7.350910 1.374849 8.051853 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950878 7.849810 1.474353 9.306373 9.220921 25 C 4.969918 4.411344 7.278383 5.654742 5.155470 26 C 9.167199 9.211477 2.517538 10.536254 10.579038 27 C 8.151341 7.631273 2.490723 9.459235 9.007143 28 C 10.363795 10.207261 3.789965 11.726305 11.588817 29 C 9.473497 8.800979 3.772916 10.765013 10.167536 30 C 10.509285 10.031091 4.287254 11.838385 11.409880 31 C 11.856294 11.250285 5.719039 13.171498 12.620139 32 H 2.750378 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648248 5.486006 5.770830 34 H 2.900303 4.132956 4.820087 4.177282 5.127372 35 H 4.573739 3.871099 4.127686 5.596061 5.022045 36 H 3.376747 3.034918 5.371947 4.162370 3.877230 37 H 4.553348 4.659777 4.313996 5.517945 5.605483 38 H 4.047756 2.927421 4.968237 5.108910 4.252194 39 H 3.356548 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831264 7.128700 4.438572 5.401562 43 H 7.621614 8.392508 2.219208 8.961503 9.642713 44 H 5.860625 4.971403 7.982067 6.445390 5.626078 45 H 9.291729 9.603225 2.749711 10.662077 10.944132 46 H 7.391078 6.673885 2.679394 8.654952 8.038751 47 H 11.294120 11.236367 4.664230 12.664952 12.616422 48 H 9.810377 8.880586 4.639719 11.048453 10.215375 21 22 23 24 25 21 C 0.000000 22 C 6.938447 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826151 2.545041 9.850031 0.000000 25 C 2.098229 7.726183 5.711132 7.946340 0.000000 26 C 8.876664 3.036108 11.154870 1.407039 9.068521 27 C 7.970372 3.786796 9.812061 1.406511 7.732346 28 C 9.902371 4.422360 12.261767 2.431939 9.877648 29 C 9.095852 4.971161 11.048879 2.432232 8.661812 30 C 10.008650 5.234671 12.221449 2.813070 9.698552 31 C 11.228007 6.642770 13.494423 4.244870 10.765032 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877886 6.150867 4.662691 3.883663 34 H 2.656019 4.667454 5.117836 6.073782 4.152358 35 H 6.451335 4.888640 5.755910 4.936853 6.578938 36 H 6.207268 5.794782 4.347679 6.428758 6.650268 37 H 7.053626 4.630130 5.960544 5.385050 7.645923 38 H 3.705005 5.724089 5.157442 5.647241 3.173837 39 H 4.724306 7.342588 3.377074 7.482767 4.341583 40 H 5.101154 8.545386 2.165096 10.015467 6.402142 41 H 5.823400 9.489792 2.146708 9.898653 5.620596 42 H 1.080747 7.007617 5.208264 8.218580 3.157079 43 H 7.685766 1.079840 9.869350 2.952367 8.541523 44 H 3.142940 8.543729 6.313406 8.507646 1.081138 45 H 9.043074 2.738534 11.398121 2.167463 9.462380 46 H 7.363616 4.052738 8.909865 2.149940 7.019505 47 H 10.757171 5.080958 13.250847 3.414213 10.792395 48 H 9.409064 5.912272 11.200884 3.414669 8.745907 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831219 6.159123 8.101279 7.541261 8.419549 33 H 5.749990 4.961715 6.847658 6.198305 7.048160 34 H 7.108362 6.523211 8.323528 7.828337 8.649379 35 H 6.276296 4.732683 7.221628 5.922960 7.076977 36 H 7.725135 6.404233 8.789793 7.649526 8.764007 37 H 6.546777 5.587316 7.651502 6.844984 7.788729 38 H 6.977149 5.289406 7.827021 6.361554 7.565375 39 H 8.873947 7.084965 9.762133 8.162185 9.451968 40 H 11.186218 10.277471 12.425288 11.610760 12.627744 41 H 11.281983 9.555608 12.219879 10.639144 11.934070 42 H 9.201244 8.524739 10.307917 9.706975 10.545474 43 H 2.926161 4.330490 4.265357 5.333104 5.313325 44 H 9.626974 8.143222 10.322698 8.948726 10.016925 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365184 3.259984 0.000000 34 H 10.009669 2.627326 1.778500 0.000000 35 H 8.322275 3.063815 4.282744 4.771182 0.000000 36 H 10.047752 2.501522 4.734904 4.552849 1.775546 37 H 9.103245 2.479564 4.867843 4.902584 1.773849 38 H 8.730612 4.050849 2.616162 3.474964 3.507074 39 H 10.602293 4.330198 4.555172 4.593673 3.572347 40 H 13.987700 4.506190 6.160521 4.657178 6.463536 41 H 13.082082 5.816820 6.625800 6.126919 5.584656 42 H 11.811489 4.952617 3.590003 2.557001 6.883575 43 H 6.650956 5.161249 4.727503 5.458247 5.940999 44 H 10.984482 7.016906 4.779902 5.204900 7.179372 45 H 4.589696 6.865040 5.948889 7.128013 6.740699 46 H 4.605093 5.592468 4.482773 6.021819 3.874624 47 H 2.681210 8.978933 7.731503 9.160131 8.241063 48 H 2.681861 8.068062 6.689253 8.349677 6.136922 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191715 4.734045 2.439373 0.000000 40 H 4.962361 6.160041 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800147 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382648 4.734287 43 H 6.825681 5.584006 6.724879 8.405605 9.386884 44 H 7.340940 8.396268 3.700804 4.737995 7.227834 45 H 8.034532 6.758931 7.502976 9.377169 11.222998 46 H 5.574881 4.973815 4.384883 6.070979 9.526130 47 H 9.775103 8.565859 8.854809 10.818006 13.325722 48 H 7.895008 7.256754 6.444952 8.135530 11.952533 41 42 43 44 45 41 H 0.000000 42 H 6.271142 0.000000 43 H 10.536413 7.683512 0.000000 44 H 5.906505 4.172844 9.360538 0.000000 45 H 11.717895 9.245305 2.262605 10.103102 0.000000 46 H 8.540545 7.981760 4.803116 7.406755 4.302076 47 H 13.269270 11.115434 4.713021 11.243633 2.454192 48 H 10.583668 10.109751 6.354567 8.913574 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471413023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1634 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 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 0.000000559 -0.000002441 -0.000001742 2 9 0.000000371 -0.000002176 -0.000000536 3 9 -0.000000057 0.000000474 -0.000000087 4 8 -0.000000206 0.000001146 0.000000463 5 7 -0.000000217 -0.000000964 0.000002422 6 7 0.000000144 -0.000000077 -0.000001104 7 7 -0.000000383 0.000000180 0.000002994 8 7 -0.000000400 -0.000001187 0.000004315 9 7 -0.000000403 0.000002686 -0.000000029 10 6 -0.000000010 -0.000000062 0.000000078 11 6 0.000000227 -0.000000392 -0.000001347 12 6 0.000000025 -0.000001205 0.000001065 13 6 -0.000000014 0.000000071 0.000000051 14 6 0.000000184 0.000000810 -0.000002302 15 6 0.000000297 -0.000000771 -0.000001371 16 6 0.000000175 -0.000000977 -0.000000277 17 6 -0.000000215 0.000001282 0.000000287 18 6 0.000000254 -0.000000707 -0.000001241 19 6 0.000000143 -0.000000876 -0.000000329 20 6 -0.000000225 0.000001434 0.000000258 21 6 -0.000000185 -0.000001711 0.000003145 22 6 0.000000476 -0.000002023 -0.000001576 23 6 -0.000000031 0.000000346 -0.000000034 24 6 0.000000139 -0.000000005 -0.000000978 25 6 -0.000000538 -0.000000005 0.000004165 26 6 0.000000197 -0.000000606 -0.000001165 27 6 -0.000000134 0.000001299 -0.000000535 28 6 0.000000087 0.000000056 -0.000000838 29 6 -0.000000306 0.000002017 -0.000000366 30 6 -0.000000161 0.000001394 -0.000000484 31 6 -0.000000061 0.000002186 -0.000000340 32 1 0.000000376 -0.000001218 -0.000001685 33 1 0.000000013 -0.000001190 0.000001143 34 1 0.000000185 -0.000002140 0.000000756 35 1 0.000000036 0.000001641 -0.000001990 36 1 0.000000157 0.000001091 -0.000002337 37 1 0.000000356 0.000000529 -0.000003297 38 1 -0.000000334 0.000001187 0.000001424 39 1 -0.000000352 0.000002112 0.000000522 40 1 0.000000305 -0.000001721 -0.000000554 41 1 -0.000000377 0.000002374 0.000000461 42 1 0.000000000 -0.000002698 0.000002831 43 1 0.000000590 -0.000002748 -0.000001732 44 1 -0.000000737 0.000000755 0.000004910 45 1 0.000000414 -0.000001609 -0.000001520 46 1 -0.000000179 0.000001782 -0.000000419 47 1 0.000000214 -0.000000380 -0.000001072 48 1 -0.000000399 0.000003038 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004910 RMS 0.000001348 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 0.000000017 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 34 DE= 5.00D-12 DEPred=-2.14D-12 R=-2.34D+00 Trust test=-2.34D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00242 0.00318 0.00449 0.00506 Eigenvalues --- 0.00738 0.00963 0.01304 0.01362 0.01473 Eigenvalues --- 0.01744 0.01781 0.01876 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02104 0.02121 0.02129 Eigenvalues --- 0.02130 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02265 0.02388 Eigenvalues --- 0.02445 0.02513 0.02930 0.03767 0.04631 Eigenvalues --- 0.04790 0.04927 0.05391 0.05511 0.05563 Eigenvalues --- 0.05622 0.05835 0.05873 0.06537 0.07241 Eigenvalues --- 0.07994 0.08275 0.08310 0.09442 0.12440 Eigenvalues --- 0.14306 0.15315 0.15500 0.15975 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16027 0.16088 0.16117 0.16226 0.17214 Eigenvalues --- 0.18030 0.18966 0.19833 0.20489 0.21953 Eigenvalues --- 0.22350 0.22710 0.23023 0.23912 0.23957 Eigenvalues --- 0.24104 0.24434 0.24857 0.24966 0.24999 Eigenvalues --- 0.25206 0.25422 0.25765 0.26070 0.26559 Eigenvalues --- 0.26834 0.27775 0.28550 0.29425 0.30516 Eigenvalues --- 0.31125 0.31698 0.32670 0.34290 0.34428 Eigenvalues --- 0.34549 0.34644 0.34697 0.34823 0.35120 Eigenvalues --- 0.35216 0.35434 0.35453 0.35522 0.35534 Eigenvalues --- 0.35620 0.35668 0.35712 0.35928 0.36102 Eigenvalues --- 0.36111 0.40770 0.41047 0.41190 0.41834 Eigenvalues --- 0.42132 0.42654 0.44001 0.44293 0.44960 Eigenvalues --- 0.45668 0.46141 0.46518 0.46817 0.47139 Eigenvalues --- 0.47231 0.48071 0.48367 0.49490 0.50707 Eigenvalues --- 0.51275 0.53163 0.53806 0.55038 0.59531 Eigenvalues --- 0.62606 0.63231 1.25696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.13477021D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.66934022D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 -0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 -0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 -0.00000 0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 -0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 0.00000 0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 0.00000 0.00000 -0.00000 -0.00000 2.05817 R24 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R26 2.06095 -0.00000 0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 -0.00000 0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 -0.00000 0.00000 -0.00000 -0.00000 2.62612 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65892 -0.00000 0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R44 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 0.00000 0.00000 2.62421 R46 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 -0.00000 0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 0.00000 0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A4 1.90635 0.00000 0.00000 0.00000 0.00000 1.90635 A5 2.27583 0.00000 0.00000 0.00000 0.00000 2.27583 A6 1.96332 0.00000 0.00000 -0.00000 -0.00000 1.96332 A7 1.79246 -0.00000 0.00000 -0.00000 -0.00000 1.79246 A8 1.79271 0.00000 0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A10 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A11 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A12 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94472 -0.00000 0.00000 -0.00000 -0.00000 1.94472 A16 1.97895 0.00000 0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 0.00000 0.00000 -0.00000 -0.00000 1.85203 A18 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A19 1.89630 0.00000 0.00000 -0.00000 -0.00000 1.89630 A20 1.86947 -0.00000 0.00000 0.00000 0.00000 1.86947 A21 1.95467 -0.00000 0.00000 -0.00000 -0.00000 1.95467 A22 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A23 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A24 1.89597 0.00000 0.00000 -0.00000 -0.00000 1.89597 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14622 -0.00000 0.00000 -0.00000 -0.00000 2.14622 A28 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A29 2.02756 0.00000 0.00000 -0.00000 -0.00000 2.02756 A30 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A31 1.93236 0.00000 0.00000 0.00000 0.00000 1.93236 A32 1.91828 -0.00000 0.00000 -0.00000 -0.00000 1.91828 A33 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A34 1.89597 -0.00000 0.00000 -0.00000 -0.00000 1.89597 A35 1.88987 -0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.97861 -0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10671 -0.00000 0.00000 0.00000 0.00000 2.10671 A38 2.19728 0.00000 0.00000 -0.00000 -0.00000 2.19728 A39 2.08117 -0.00000 0.00000 -0.00000 -0.00000 2.08117 A40 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2.10449 A59 2.25148 -0.00000 0.00000 -0.00000 -0.00000 2.25148 A60 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A61 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A62 2.12966 0.00000 0.00000 -0.00000 -0.00000 2.12966 A63 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A64 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A65 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A66 2.00357 0.00000 0.00000 0.00000 0.00000 2.00357 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15655 -0.00000 0.00000 -0.00000 -0.00000 2.15655 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A71 2.07144 -0.00000 0.00000 0.00000 0.00000 2.07144 A72 2.11100 0.00000 0.00000 -0.00000 -0.00000 2.11100 A73 2.07446 -0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A75 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A76 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A77 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A78 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A79 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A82 2.09632 0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09831 0.00000 0.00000 -0.00000 -0.00000 2.09831 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D1 0.00650 -0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.11339 -0.00000 0.00000 -0.00000 -0.00000 3.11339 D3 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13521 D5 -2.79442 -0.00000 0.00000 -0.00000 -0.00000 -2.79442 D6 -0.71685 0.00000 0.00000 -0.00000 -0.00000 -0.71685 D7 1.40812 0.00000 0.00000 -0.00000 -0.00000 1.40812 D8 3.12140 -0.00000 0.00000 0.00000 0.00000 3.12140 D9 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D10 -0.99039 0.00000 0.00000 0.00000 0.00000 -0.99039 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0.00001 0.00001 0.00874 D103 0.00289 -0.00000 0.00000 0.00000 0.00000 0.00289 D104 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13354 D105 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D106 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D107 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D108 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D109 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D110 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D111 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D112 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D113 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D114 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D119 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D120 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D121 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.756078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786974 2.573209 2 9 0 -3.575329 -1.121612 1.750315 3 9 0 -7.052018 -1.123898 -1.407994 4 8 0 -0.882083 0.264040 -1.287077 5 7 0 -2.113388 2.063890 0.703595 6 7 0 1.549350 -1.024319 0.243233 7 7 0 -1.792716 2.767602 -0.418319 8 7 0 -3.440391 3.816837 0.723905 9 7 0 8.659370 1.015535 -1.650496 10 6 0 -1.571357 -0.221113 -0.150472 11 6 0 -0.894226 -1.580158 0.257946 12 6 0 -1.434170 0.809632 1.006340 13 6 0 -3.057846 -0.467773 -0.480509 14 6 0 -0.816760 -2.550802 -0.934960 15 6 0 0.477708 -1.407049 0.870530 16 6 0 -3.986655 -0.901709 0.470501 17 6 0 -3.548476 -0.268660 -1.777103 18 6 0 2.663055 -0.995921 1.065850 19 6 0 -5.327246 -1.129524 0.193770 20 6 0 -4.886520 -0.483633 -2.107289 21 6 0 -3.096500 2.706235 1.364425 22 6 0 2.422522 -1.378192 2.364396 23 6 0 -5.754060 -0.910638 -1.110505 24 6 0 3.957326 -0.572020 0.501147 25 6 0 -2.619568 3.803936 -0.358988 26 6 0 5.141391 -0.598616 1.260780 27 6 0 4.022615 -0.126338 -0.831286 28 6 0 6.349943 -0.191793 0.713611 29 6 0 5.226670 0.282412 -1.389478 30 6 0 6.401924 0.253350 -0.619595 31 6 0 7.646819 0.673596 -1.188530 32 1 0 -1.536115 -2.020290 1.025669 33 1 0 -0.374381 1.022714 1.159819 34 1 0 -1.860934 0.424494 1.931410 35 1 0 -0.164974 -2.148278 -1.711218 36 1 0 -1.808821 -2.720324 -1.360373 37 1 0 -0.415481 -3.513230 -0.606369 38 1 0 -1.064907 1.222662 -1.355632 39 1 0 -2.850973 0.056604 -2.539196 40 1 0 -6.007449 -1.463949 0.967301 41 1 0 -5.254016 -0.326088 -3.114654 42 1 0 -3.517349 2.339213 2.289733 43 1 0 3.111584 -1.439242 3.193565 44 1 0 -2.622608 4.571424 -1.120443 45 1 0 5.125368 -0.944073 2.288645 46 1 0 3.113826 -0.104313 -1.420311 47 1 0 7.255483 -0.217969 1.309641 48 1 0 5.263749 0.625138 -2.417762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462818 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669645 4.289448 6.325274 0.000000 5 N 5.155789 3.657911 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758995 3.148584 4.812963 7 N 6.017543 4.796527 6.616909 2.802109 1.362620 8 N 7.243456 5.045791 6.480718 4.817816 2.198676 9 N 9.385654 12.877142 15.858237 9.577898 11.076692 10 C 3.912359 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395461 2.405891 3.868339 12 C 3.743358 2.977880 6.413094 2.421205 1.458134 13 C 5.063894 2.381570 4.152606 2.433115 2.950156 14 C 3.921416 4.106458 6.413911 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049071 4.334635 16 C 5.266667 1.362157 3.602022 3.753188 3.515429 17 C 6.308347 3.629177 3.625256 2.762888 3.695149 18 C 2.553179 6.277080 10.025913 4.437541 5.684020 19 C 6.568946 2.343524 2.353831 4.888191 4.559243 20 C 7.449248 4.123997 2.363965 4.155392 4.699064 21 C 6.043532 3.876932 6.164605 4.230652 1.347521 22 C 1.724527 6.034663 10.201103 5.191396 5.931329 23 C 7.534812 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187272 5.226530 6.621373 25 C 7.160931 5.442763 6.710483 4.051057 2.100729 26 C 4.725403 8.746107 12.493098 6.596816 7.747981 27 C 4.999159 8.086037 11.134415 4.941275 6.693541 28 C 6.103101 10.022492 13.600830 7.517495 8.758777 29 C 6.319378 9.450121 12.358974 6.109639 7.837798 30 C 6.796020 10.346622 13.547212 7.314534 8.805648 31 C 8.223776 11.738662 14.809961 8.539298 10.038660 32 H 2.778923 2.343316 6.095196 3.315828 4.137330 33 H 3.343547 3.897806 7.469434 2.611637 2.077579 34 H 3.488965 2.315683 6.363685 3.367871 2.063706 35 H 4.398047 4.966567 6.969410 2.552141 5.231635 36 H 4.790002 3.918267 5.481054 3.125803 5.219332 37 H 3.804197 4.610688 7.098953 3.866375 5.975212 38 H 5.274917 4.630848 6.430753 0.978305 2.459145 39 H 6.525036 4.506972 4.507991 2.342512 3.884447 40 H 6.963078 2.577889 2.617019 5.859825 5.261074 41 H 8.405763 5.207569 2.604227 4.775154 5.491318 42 H 5.950064 3.503090 6.177395 4.903523 2.136057 43 H 2.456569 6.848260 11.161209 6.239126 6.765516 44 H 8.094178 6.446673 7.220738 4.648736 3.142316 45 H 4.454895 8.719143 12.727380 7.094702 7.997488 46 H 4.931437 7.472120 10.216854 4.015062 6.044489 47 H 6.800513 10.877374 14.591464 8.555422 9.661776 48 H 7.142126 9.927403 12.480260 6.259400 8.138491 6 7 8 9 10 6 N 0.000000 7 N 5.097619 0.000000 8 N 6.968885 2.262831 0.000000 9 N 7.635417 10.669306 12.644734 0.000000 10 C 3.246375 3.008847 4.534630 10.413795 0.000000 11 C 2.506041 4.490839 5.985619 10.082211 1.572359 12 C 3.584285 2.447827 3.626014 10.439383 1.555465 13 C 4.696787 3.474489 4.467084 11.868539 1.542536 14 C 3.052338 5.431835 7.083932 10.150260 2.571437 15 C 1.299385 4.923786 6.531614 8.897419 2.578285 16 C 5.542025 4.366602 4.756816 12.965199 2.585050 17 C 5.535396 3.761366 4.791452 12.275858 2.560701 18 C 1.384862 6.018369 7.780207 6.883333 4.473255 19 C 6.877579 5.296711 5.320503 14.269829 3.879487 20 C 6.872970 4.795286 5.347989 13.636250 3.858543 21 C 6.062840 2.209479 1.327390 12.253517 3.631851 22 C 2.320989 6.534474 8.003330 7.794072 4.859471 23 C 7.428683 5.449846 5.573791 14.551587 4.346506 24 C 2.463624 6.712785 8.604528 5.409169 5.577999 25 C 6.407386 1.327100 1.358887 11.690065 4.164523 26 C 3.757577 7.888767 9.665995 4.843262 6.869871 27 C 2.842182 6.508725 8.582756 4.845047 5.636045 28 C 4.894900 8.737401 10.579218 3.518536 7.968343 29 C 4.230363 7.509401 9.595650 3.519805 6.928336 30 C 5.091599 8.574037 10.553417 2.596101 8.001150 31 C 6.489374 9.699634 11.681763 1.164300 9.319486 32 H 3.335306 5.007480 6.147307 10.969321 2.149788 33 H 2.954863 2.747149 4.171039 9.460791 2.167192 34 H 4.071737 3.319042 3.932016 11.129069 2.198840 35 H 2.832326 5.337323 7.227779 9.374563 2.850931 36 H 4.089658 5.568218 7.052709 11.118626 2.786809 37 H 3.282844 6.432806 8.040498 10.195726 3.518796 38 H 3.799952 1.948101 4.086214 9.730951 1.947663 39 H 5.317250 3.601047 5.013442 11.584357 2.724068 40 H 7.604128 6.131064 5.876711 15.103519 4.740567 41 H 7.618971 5.368588 5.931914 14.054395 4.728570 42 H 6.416615 3.239046 2.154324 12.866623 4.036924 43 H 3.364104 7.402391 8.755225 7.763297 5.881867 44 H 7.111763 2.106056 2.154017 11.840959 5.001438 45 H 4.120444 8.304462 9.924057 5.643231 7.163665 46 H 2.461985 5.772871 7.932897 5.662164 4.855623 47 H 5.860664 9.683460 11.446592 3.500691 8.946789 48 H 4.857815 7.640787 9.788722 3.503048 7.250891 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592560 3.657945 1.400542 3.657820 4.951368 18 C 3.694360 4.477814 5.949696 4.304649 2.232245 19 C 4.456327 4.424550 2.458199 4.861949 5.850856 20 C 4.768135 4.825551 2.447593 4.712801 6.204437 21 C 4.944439 2.547287 3.671458 6.174206 5.471562 22 C 3.934303 4.637344 6.241537 4.770085 2.452503 23 C 5.093024 5.108994 2.804031 5.205562 6.557885 24 C 4.961154 5.588596 7.084290 5.363756 3.597424 25 C 5.687344 3.497878 4.295853 6.630577 6.185402 26 C 6.196594 6.729480 8.383120 6.643182 4.749294 27 C 5.241693 5.833473 7.097362 5.413716 4.135548 28 C 7.390073 7.853722 9.487286 7.722975 5.998717 29 C 6.606705 7.098218 8.367928 6.690048 5.523998 30 C 7.574011 8.022312 9.488236 7.750621 6.330382 31 C 8.951042 9.343464 10.788599 9.060530 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784535 1.089134 2.836564 4.261310 3.154245 35 H 2.175356 4.212507 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453959 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775028 39 H 3.785743 3.891685 2.134469 3.675617 4.984840 40 H 5.163500 5.107404 3.433464 5.634101 6.486128 41 H 5.652866 5.732686 3.432485 5.421223 7.064193 42 H 5.135212 2.885541 3.970460 6.450122 5.657658 43 H 4.968323 5.523157 7.245995 5.806218 3.512098 44 H 6.536759 4.481815 5.098279 7.349938 7.022682 45 H 6.384658 6.909944 8.652172 6.948532 4.881203 46 H 4.589025 5.235284 6.253389 4.655146 3.727491 47 H 8.329429 8.755457 10.470521 8.697209 6.895286 48 H 7.067065 7.524668 8.613731 7.018397 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869818 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350113 6.853290 4.589086 5.043037 22 C 6.700106 7.350911 1.374849 8.051854 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950878 7.849810 1.474353 9.306372 9.220920 25 C 4.969917 4.411345 7.278386 5.654741 5.155471 26 C 9.167204 9.211481 2.517538 10.536258 10.579041 27 C 8.151334 7.631267 2.490723 9.459229 9.007138 28 C 10.363799 10.207265 3.789965 11.726308 11.588820 29 C 9.473491 8.800973 3.772916 10.765008 10.167532 30 C 10.509284 10.031091 4.287254 11.838384 11.409880 31 C 11.856293 11.250284 5.719039 13.171498 12.620138 32 H 2.750378 3.869539 4.322497 3.982234 4.837556 33 H 4.150553 4.513096 3.648251 5.486005 5.770830 34 H 2.900303 4.132956 4.820088 4.177282 5.127373 35 H 4.573738 3.871097 4.127684 5.596061 5.022043 36 H 3.376747 3.034916 5.371946 4.162369 3.877228 37 H 4.553348 4.659776 4.313994 5.517945 5.605481 38 H 4.047756 2.927421 4.968238 5.108910 4.252195 39 H 3.356548 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831265 7.128703 4.438573 5.401564 43 H 7.621615 8.392508 2.219208 8.961503 9.642713 44 H 5.860624 4.971403 7.982070 6.445389 5.626079 45 H 9.291739 9.603232 2.749710 10.662084 10.944138 46 H 7.391065 6.673873 2.679394 8.654942 8.038742 47 H 11.294128 11.236373 4.664229 12.664958 12.616427 48 H 9.810367 8.880576 4.639719 11.048444 10.215368 21 22 23 24 25 21 C 0.000000 22 C 6.938450 0.000000 23 C 5.125395 8.896630 0.000000 24 C 7.826153 2.545041 9.850030 0.000000 25 C 2.098229 7.726186 5.711132 7.946343 0.000000 26 C 8.876690 3.036108 11.154873 1.407039 9.068550 27 C 7.970346 3.786795 9.812056 1.406511 7.732316 28 C 9.902394 4.422360 12.261770 2.431939 9.877674 29 C 9.095827 4.971159 11.048874 2.432232 8.661784 30 C 10.008648 5.234670 12.221449 2.813069 9.698552 31 C 11.228005 6.642770 13.494422 4.244870 10.765030 32 H 4.988947 4.227918 4.856503 5.705305 6.083811 33 H 3.207186 3.877889 6.150867 4.662693 3.883663 34 H 2.656019 4.667457 5.117837 6.073783 4.152358 35 H 6.451335 4.888639 5.755909 4.936852 6.578938 36 H 6.207268 5.794781 4.347678 6.428757 6.650267 37 H 7.053626 4.630128 5.960542 5.385049 7.645922 38 H 3.705006 5.724091 5.157442 5.647242 3.173837 39 H 4.724308 7.342589 3.377074 7.482766 4.341584 40 H 5.101154 8.545387 2.165096 10.015467 6.402140 41 H 5.823402 9.489792 2.146708 9.898653 5.620598 42 H 1.080746 7.007620 5.208266 8.218581 3.157079 43 H 7.685768 1.079840 9.869350 2.952367 8.541525 44 H 3.142940 8.543733 6.313406 8.507649 1.081138 45 H 9.043122 2.738535 11.398127 2.167463 9.462431 46 H 7.363565 4.052737 8.909856 2.149940 7.019447 47 H 10.757208 5.080958 13.250853 3.414214 10.792436 48 H 9.409021 5.912270 11.200877 3.414669 8.745856 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728589 2.459456 2.459781 1.431802 32 H 6.831217 6.159125 8.101278 7.541263 8.419549 33 H 5.750012 4.961692 6.847675 6.198285 7.048159 34 H 7.108379 6.523193 8.323541 7.828322 8.649378 35 H 6.276283 4.732697 7.221618 5.922972 7.076977 36 H 7.725124 6.404244 8.789784 7.649537 8.764007 37 H 6.546758 5.587336 7.651487 6.845001 7.788730 38 H 6.977163 5.289388 7.827033 6.361538 7.565374 39 H 8.873952 7.084958 9.762137 8.162179 9.451967 40 H 11.186222 10.277465 12.425291 11.610755 12.627743 41 H 11.281985 9.555603 12.219882 10.639140 11.934069 42 H 9.201269 8.524714 10.307938 9.706951 10.545473 43 H 2.926162 4.330487 4.265357 5.333102 5.313323 44 H 9.627004 8.143191 10.322725 8.948696 10.016925 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365182 3.259985 0.000000 34 H 10.009667 2.627326 1.778500 0.000000 35 H 8.322276 3.063815 4.282744 4.771182 0.000000 36 H 10.047753 2.501522 4.734905 4.552849 1.775546 37 H 9.103247 2.479564 4.867844 4.902584 1.773849 38 H 8.730611 4.050849 2.616162 3.474965 3.507073 39 H 10.602293 4.330197 4.555172 4.593674 3.572345 40 H 13.987699 4.506189 6.160521 4.657178 6.463535 41 H 13.082082 5.816819 6.625801 6.126920 5.584654 42 H 11.811487 4.952617 3.590003 2.557001 6.883575 43 H 6.650954 5.161250 4.727504 5.458249 5.940998 44 H 10.984481 7.016905 4.779902 5.204900 7.179372 45 H 4.589696 6.865036 5.948928 7.128044 6.740677 46 H 4.605093 5.592472 4.482728 6.021786 3.874655 47 H 2.681210 8.978931 7.731530 9.160154 8.241047 48 H 2.681862 8.068065 6.689220 8.349651 6.136944 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838577 0.000000 39 H 3.191713 4.734043 2.439375 0.000000 40 H 4.962360 6.160040 6.086265 4.956909 0.000000 41 H 4.547442 6.313540 4.800148 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382650 4.734287 43 H 6.825680 5.584005 6.724880 8.405605 9.386885 44 H 7.340940 8.396268 3.700803 4.737996 7.227832 45 H 8.034512 6.758896 7.503000 9.377176 11.223005 46 H 5.574905 4.973854 4.384845 6.070966 9.526120 47 H 9.775089 8.565835 8.854829 10.818013 13.325728 48 H 7.895026 7.256783 6.444924 8.135521 11.952525 41 42 43 44 45 41 H 0.000000 42 H 6.271144 0.000000 43 H 10.536413 7.683513 0.000000 44 H 5.906506 4.172844 9.360540 0.000000 45 H 11.717900 9.245352 2.262609 10.103154 0.000000 46 H 8.540537 7.981712 4.803113 7.406694 4.302075 47 H 13.269275 11.115470 4.713022 11.243677 2.454193 48 H 10.583661 10.109710 6.354564 8.913520 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479754 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471919863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3406 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3160 597. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 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 0.000000539 -0.000002419 -0.000001787 2 9 0.000000346 -0.000002184 -0.000000536 3 9 -0.000000061 0.000000476 -0.000000087 4 8 -0.000000233 0.000001128 0.000000453 5 7 -0.000000157 -0.000001004 0.000002406 6 7 0.000000138 -0.000000040 -0.000001086 7 7 -0.000000444 0.000000188 0.000003081 8 7 -0.000000377 -0.000001142 0.000004201 9 7 -0.000000302 0.000002721 -0.000000075 10 6 0.000000004 -0.000000093 0.000000124 11 6 0.000000214 -0.000000336 -0.000001327 12 6 0.000000020 -0.000001168 0.000001048 13 6 -0.000000004 0.000000076 -0.000000024 14 6 0.000000201 0.000000775 -0.000002310 15 6 0.000000279 -0.000000863 -0.000001355 16 6 0.000000163 -0.000000985 -0.000000231 17 6 -0.000000209 0.000001286 0.000000294 18 6 0.000000280 -0.000000710 -0.000001213 19 6 0.000000139 -0.000000878 -0.000000332 20 6 -0.000000242 0.000001432 0.000000265 21 6 -0.000000132 -0.000001757 0.000003134 22 6 0.000000462 -0.000002045 -0.000001584 23 6 -0.000000007 0.000000352 -0.000000040 24 6 0.000000103 0.000000009 -0.000001008 25 6 -0.000000571 0.000000045 0.000004179 26 6 0.000000308 -0.000000573 -0.000001196 27 6 -0.000000051 0.000001339 -0.000000609 28 6 0.000000105 0.000000166 -0.000001095 29 6 -0.000000070 0.000001985 -0.000000211 30 6 -0.000000058 0.000001432 -0.000000543 31 6 -0.000000558 0.000002014 -0.000000113 32 1 0.000000400 -0.000001206 -0.000001681 33 1 0.000000012 -0.000001199 0.000001141 34 1 0.000000183 -0.000002143 0.000000749 35 1 0.000000037 0.000001648 -0.000001991 36 1 0.000000152 0.000001089 -0.000002341 37 1 0.000000353 0.000000526 -0.000003302 38 1 -0.000000350 0.000001194 0.000001427 39 1 -0.000000337 0.000002126 0.000000522 40 1 0.000000307 -0.000001722 -0.000000553 41 1 -0.000000377 0.000002377 0.000000464 42 1 -0.000000019 -0.000002707 0.000002876 43 1 0.000000598 -0.000002749 -0.000001722 44 1 -0.000000736 0.000000753 0.000004921 45 1 0.000000408 -0.000001590 -0.000001467 46 1 -0.000000188 0.000001748 -0.000000427 47 1 0.000000150 -0.000000358 -0.000001068 48 1 -0.000000419 0.000002989 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004921 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000039 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 35 DE= 1.36D-11 DEPred=-2.76D-12 R=-4.95D+00 Trust test=-4.95D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00088 0.00241 0.00330 0.00418 0.00504 Eigenvalues --- 0.00742 0.00964 0.01306 0.01364 0.01471 Eigenvalues --- 0.01744 0.01771 0.01877 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02104 0.02121 0.02129 Eigenvalues --- 0.02130 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02265 0.02388 Eigenvalues --- 0.02445 0.02507 0.02931 0.03769 0.04638 Eigenvalues --- 0.04776 0.04915 0.05380 0.05512 0.05556 Eigenvalues --- 0.05622 0.05823 0.05868 0.06537 0.07232 Eigenvalues --- 0.07998 0.08275 0.08292 0.09444 0.12384 Eigenvalues --- 0.14279 0.15269 0.15436 0.15975 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16012 Eigenvalues --- 0.16024 0.16077 0.16119 0.16223 0.17205 Eigenvalues --- 0.18038 0.18869 0.19767 0.20413 0.21952 Eigenvalues --- 0.22346 0.22710 0.22948 0.23910 0.23931 Eigenvalues --- 0.24086 0.24436 0.24862 0.24961 0.24999 Eigenvalues --- 0.25199 0.25422 0.25764 0.26058 0.26560 Eigenvalues --- 0.26857 0.27754 0.28518 0.29397 0.30518 Eigenvalues --- 0.31117 0.31658 0.32548 0.34269 0.34426 Eigenvalues --- 0.34549 0.34643 0.34695 0.34819 0.35121 Eigenvalues --- 0.35208 0.35434 0.35450 0.35501 0.35534 Eigenvalues --- 0.35619 0.35667 0.35711 0.35932 0.36083 Eigenvalues --- 0.36108 0.40648 0.40994 0.41182 0.41828 Eigenvalues --- 0.42128 0.42650 0.43989 0.44269 0.44968 Eigenvalues --- 0.45659 0.46145 0.46514 0.46807 0.47141 Eigenvalues --- 0.47212 0.48070 0.48313 0.49509 0.50542 Eigenvalues --- 0.51273 0.53173 0.53751 0.55043 0.59383 Eigenvalues --- 0.62534 0.63042 1.25515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.76326008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20916 0.79084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 -0.00000 0.00000 -0.00000 3.33967 R2 3.25888 0.00000 -0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 -0.00000 0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 -0.00000 -0.00000 0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 -0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 -0.00000 -0.00000 0.00000 0.00000 2.75547 R9 2.54645 -0.00000 -0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 -0.00000 -0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 0.00000 0.00000 -0.00000 0.00000 2.50840 R14 2.56792 -0.00000 -0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 0.00000 -0.00000 0.00000 -0.00000 2.97133 R17 2.93940 0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 0.00000 0.00000 0.00000 0.00000 2.90992 R20 2.85807 -0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 -0.00000 -0.00000 0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 -0.00000 0.00000 -0.00000 2.06328 R23 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R25 2.64664 -0.00000 -0.00000 0.00000 -0.00000 2.64664 R26 2.06095 0.00000 0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 -0.00000 0.00000 0.00000 2.62234 R30 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R31 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 0.00000 0.00000 -0.00000 0.00000 2.59809 R33 2.78612 0.00000 0.00000 -0.00000 0.00000 2.78612 R34 2.62612 -0.00000 0.00000 -0.00000 -0.00000 2.62612 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 0.00000 0.00000 -0.00000 0.00000 2.65892 R41 2.65792 0.00000 0.00000 -0.00000 0.00000 2.65792 R42 2.04306 -0.00000 -0.00000 0.00000 0.00000 2.04306 R43 2.62223 -0.00000 -0.00000 0.00000 -0.00000 2.62223 R44 2.04938 0.00000 0.00000 -0.00000 0.00000 2.04938 R45 2.62421 -0.00000 -0.00000 0.00000 -0.00000 2.62421 R46 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 -0.00000 -0.00000 0.00000 -0.00000 2.65793 R48 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 R49 2.65558 -0.00000 -0.00000 0.00000 -0.00000 2.65558 R50 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0.00000 -0.00000 1.92966 A55 2.14372 0.00000 0.00000 -0.00000 0.00000 2.14372 A56 2.20979 -0.00000 -0.00000 -0.00000 -0.00000 2.20979 A57 1.92721 -0.00000 0.00000 0.00000 0.00000 1.92721 A58 2.10449 0.00000 -0.00000 0.00000 -0.00000 2.10449 A59 2.25148 -0.00000 0.00000 -0.00000 0.00000 2.25148 A60 2.06887 -0.00000 -0.00000 -0.00000 -0.00000 2.06887 A61 2.08466 -0.00000 -0.00000 -0.00000 -0.00000 2.08466 A62 2.12966 0.00000 0.00000 0.00000 0.00000 2.12966 A63 2.12530 0.00000 0.00000 0.00000 0.00000 2.12530 A64 2.08828 0.00000 -0.00000 -0.00000 -0.00000 2.08828 A65 2.06960 -0.00000 -0.00000 0.00000 -0.00000 2.06960 A66 2.00357 -0.00000 -0.00000 0.00000 -0.00000 2.00357 A67 2.12306 0.00000 0.00000 -0.00000 0.00000 2.12306 A68 2.15655 0.00000 0.00000 -0.00000 0.00000 2.15655 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A71 2.07144 0.00000 -0.00000 -0.00000 -0.00000 2.07144 A72 2.11100 -0.00000 0.00000 0.00000 0.00000 2.11100 A73 2.07446 0.00000 -0.00000 0.00000 -0.00000 2.07446 A74 2.09772 0.00000 -0.00000 -0.00000 -0.00000 2.09772 A75 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A76 2.09842 -0.00000 -0.00000 0.00000 -0.00000 2.09842 A77 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A78 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A79 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A80 2.09138 0.00000 0.00000 -0.00000 0.00000 2.09138 A81 2.08856 0.00000 -0.00000 -0.00000 -0.00000 2.08856 A82 2.09632 -0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09831 -0.00000 0.00000 0.00000 0.00000 2.09831 A84 3.14103 0.00000 -0.00000 0.00000 0.00000 3.14103 A85 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D1 0.00650 0.00000 -0.00000 0.00000 -0.00000 0.00650 D2 3.11339 0.00000 0.00000 -0.00000 0.00000 3.11339 D3 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D4 3.13521 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.79442 0.00000 0.00000 0.00000 0.00000 -2.79442 D6 -0.71685 -0.00000 0.00000 0.00000 0.00000 -0.71685 D7 1.40812 -0.00000 0.00000 0.00000 0.00000 1.40812 D8 3.12140 0.00000 -0.00000 -0.00000 -0.00000 3.12140 D9 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D10 -0.99039 -0.00000 -0.00000 -0.00000 -0.00000 -0.99039 D11 1.09958 0.00000 -0.00000 -0.00000 -0.00000 1.09958 D12 -3.12686 -0.00000 -0.00000 0.00000 -0.00000 -3.12686 D13 2.12820 -0.00000 -0.00000 -0.00000 -0.00000 2.12820 D14 -2.06502 0.00000 -0.00000 -0.00000 -0.00000 -2.06502 D15 -0.00827 -0.00000 -0.00000 -0.00000 -0.00000 -0.00827 D16 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D17 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D18 -3.12373 -0.00000 0.00000 0.00000 0.00000 -3.12373 D19 0.02401 -0.00000 0.00000 0.00000 0.00000 0.02402 D20 -0.00755 -0.00000 -0.00000 -0.00000 -0.00000 -0.00755 D21 -3.11231 -0.00000 -0.00000 0.00000 -0.00000 -3.11231 D22 0.00483 0.00000 0.00000 0.00000 0.00000 0.00484 D23 -3.13424 0.00000 -0.00000 -0.00000 -0.00000 -3.13424 D24 0.00600 -0.00000 -0.00000 0.00000 -0.00000 0.00600 D25 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D26 0.00634 -0.00000 -0.00000 -0.00000 -0.00000 0.00634 D27 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D28 -0.00785 0.00000 0.00000 -0.00000 0.00000 -0.00785 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92050 -0.00000 0.00000 0.00000 0.00000 -0.92050 D31 1.25430 0.00000 0.00000 0.00000 0.00000 1.25430 D32 -2.98164 -0.00000 0.00000 0.00000 0.00000 -2.98164 D33 -2.98819 -0.00000 0.00000 -0.00000 0.00000 -2.98819 D34 -0.81339 0.00000 0.00000 0.00000 0.00000 -0.81339 D35 1.23385 -0.00000 0.00000 0.00000 0.00000 1.23385 D36 1.17380 -0.00000 0.00000 0.00000 0.00000 1.17381 D37 -2.93458 0.00000 0.00000 0.00000 0.00000 -2.93458 D38 -0.88733 -0.00000 -0.00000 0.00000 0.00000 -0.88733 D39 1.15072 -0.00000 -0.00000 0.00000 -0.00000 1.15072 D40 -0.93553 -0.00000 -0.00000 0.00000 -0.00000 -0.93553 D41 -3.03560 -0.00000 -0.00000 -0.00000 -0.00000 -3.03560 D42 -3.08563 -0.00000 -0.00000 0.00000 -0.00000 -3.08563 D43 1.11131 -0.00000 -0.00000 0.00000 -0.00000 1.11131 D44 -0.98877 -0.00000 -0.00000 0.00000 -0.00000 -0.98877 D45 -0.97574 0.00000 -0.00000 -0.00000 -0.00000 -0.97574 D46 -3.06198 0.00000 -0.00000 0.00000 -0.00000 -3.06198 D47 1.12113 0.00000 -0.00000 -0.00000 -0.00000 1.12113 D48 -3.09927 0.00000 -0.00000 -0.00000 -0.00000 -3.09927 D49 0.04758 -0.00000 -0.00000 -0.00000 -0.00000 0.04758 D50 1.12707 -0.00000 -0.00000 -0.00000 -0.00000 1.12707 D51 -2.00927 -0.00000 -0.00000 -0.00000 -0.00000 -2.00927 D52 -0.98866 0.00000 -0.00000 -0.00000 -0.00000 -0.98866 D53 2.15819 0.00000 -0.00000 -0.00000 -0.00000 2.15819 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12785 D55 -0.97691 -0.00000 0.00000 0.00000 0.00000 -0.97691 D56 -3.06400 -0.00000 0.00000 0.00000 0.00000 -3.06400 D57 -1.08076 0.00000 0.00000 0.00000 0.00000 -1.08076 D58 3.09766 0.00000 0.00000 0.00000 0.00000 3.09766 D59 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D60 -3.12103 -0.00000 0.00000 0.00000 0.00000 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D79 0.00186 -0.00000 -0.00000 0.00000 -0.00000 0.00186 D80 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D81 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D82 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D83 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D84 -0.00763 0.00000 0.00000 0.00000 0.00000 -0.00763 D85 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D86 -3.13823 -0.00000 -0.00000 -0.00000 -0.00000 -3.13824 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D89 -3.07311 -0.00000 -0.00003 0.00000 -0.00003 -3.07314 D90 0.06918 -0.00000 -0.00003 0.00000 -0.00003 0.06915 D91 0.07134 -0.00000 -0.00003 -0.00000 -0.00003 0.07131 D92 -3.06956 -0.00000 -0.00003 -0.00000 -0.00003 -3.06959 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D95 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 D96 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D97 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 D100 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D101 -3.13801 0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D102 0.00874 -0.00000 -0.00000 -0.00000 -0.00000 0.00873 D103 0.00289 0.00000 -0.00000 0.00000 -0.00000 0.00289 D104 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13355 D105 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D106 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D107 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D108 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D109 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D110 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D111 3.13490 0.00000 0.00000 -0.00000 0.00000 3.13490 D112 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D113 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D114 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D115 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00065 0.00000 -0.00000 0.00000 -0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D119 3.13875 0.00000 0.00000 -0.00000 0.00000 3.13875 D120 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 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 0.000018 0.000004 NO Predicted change in Energy=-1.413131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786980 2.573204 2 9 0 -3.575329 -1.121618 1.750313 3 9 0 -7.052019 -1.123892 -1.407995 4 8 0 -0.882083 0.264044 -1.287076 5 7 0 -2.113387 2.063888 0.703602 6 7 0 1.549350 -1.024319 0.243230 7 7 0 -1.792715 2.767603 -0.418311 8 7 0 -3.440390 3.816835 0.723917 9 7 0 8.659371 1.015530 -1.650497 10 6 0 -1.571357 -0.221113 -0.150473 11 6 0 -0.894226 -1.580159 0.257941 12 6 0 -1.434169 0.809629 1.006343 13 6 0 -3.057847 -0.467771 -0.480510 14 6 0 -0.816760 -2.550799 -0.934967 15 6 0 0.477708 -1.407051 0.870526 16 6 0 -3.986655 -0.901711 0.470499 17 6 0 -3.548477 -0.268654 -1.777102 18 6 0 2.663055 -0.995922 1.065847 19 6 0 -5.327246 -1.129525 0.193769 20 6 0 -4.886522 -0.483625 -2.107288 21 6 0 -3.096499 2.706231 1.364433 22 6 0 2.422521 -1.378197 2.364392 23 6 0 -5.754060 -0.910633 -1.110506 24 6 0 3.957326 -0.572020 0.501146 25 6 0 -2.619567 3.803937 -0.358976 26 6 0 5.141384 -0.598582 1.260790 27 6 0 4.022622 -0.126371 -0.831298 28 6 0 6.349936 -0.191760 0.713621 29 6 0 5.226678 0.282378 -1.389490 30 6 0 6.401925 0.253348 -0.619596 31 6 0 7.646820 0.673593 -1.188531 32 1 0 -1.536115 -2.020294 1.025663 33 1 0 -0.374380 1.022710 1.159822 34 1 0 -1.860934 0.424488 1.931412 35 1 0 -0.164974 -2.148274 -1.711224 36 1 0 -1.808821 -2.720320 -1.360381 37 1 0 -0.415481 -3.513229 -0.606379 38 1 0 -1.064907 1.222666 -1.355628 39 1 0 -2.850974 0.056613 -2.539195 40 1 0 -6.007449 -1.463952 0.967299 41 1 0 -5.254018 -0.326076 -3.114653 42 1 0 -3.517348 2.339206 2.289740 43 1 0 3.111583 -1.439251 3.193562 44 1 0 -2.622607 4.571427 -1.120429 45 1 0 5.125357 -0.944010 2.288665 46 1 0 3.113838 -0.104372 -1.420331 47 1 0 7.255472 -0.217910 1.309660 48 1 0 5.263762 0.625077 -2.417783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462816 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669644 4.289448 6.325274 0.000000 5 N 5.155787 3.657913 6.245867 2.952684 0.000000 6 N 2.575496 5.342575 8.758996 3.148585 4.812963 7 N 6.017541 4.796528 6.616909 2.802109 1.362620 8 N 7.243454 5.045792 6.480717 4.817816 2.198676 9 N 9.385654 12.877143 15.858238 9.577900 11.076695 10 C 3.912358 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395462 2.405891 3.868339 12 C 3.743357 2.977880 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921417 4.106457 6.413912 2.837532 5.065717 15 C 1.767276 4.157235 7.872015 3.049071 4.334634 16 C 5.266666 1.362157 3.602022 3.753188 3.515429 17 C 6.308346 3.629177 3.625256 2.762887 3.695149 18 C 2.553179 6.277079 10.025913 4.437541 5.684018 19 C 6.568946 2.343524 2.353831 4.888190 4.559243 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043530 3.876933 6.164603 4.230652 1.347521 22 C 1.724527 6.034661 10.201103 5.191396 5.931327 23 C 7.534811 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187272 5.226531 6.621371 25 C 7.160930 5.442764 6.710482 4.051057 2.100729 26 C 4.725403 8.746101 12.493096 6.596811 7.747962 27 C 4.999160 8.086042 11.134419 4.941284 6.693561 28 C 6.103102 10.022488 13.600828 7.517490 8.758761 29 C 6.319378 9.450126 12.358977 6.109647 7.837816 30 C 6.796020 10.346623 13.547213 7.314535 8.805649 31 C 8.223777 11.738663 14.809962 8.539299 10.038662 32 H 2.778923 2.343315 6.095197 3.315828 4.137330 33 H 3.343545 3.897807 7.469434 2.611637 2.077579 34 H 3.488964 2.315684 6.363685 3.367871 2.063706 35 H 4.398047 4.966567 6.969412 2.552141 5.231635 36 H 4.790002 3.918266 5.481056 3.125803 5.219332 37 H 3.804198 4.610687 7.098954 3.866375 5.975213 38 H 5.274916 4.630848 6.430753 0.978305 2.459145 39 H 6.525036 4.506972 4.507991 2.342512 3.884445 40 H 6.963077 2.577889 2.617019 5.859825 5.261074 41 H 8.405763 5.207569 2.604227 4.775153 5.491316 42 H 5.950063 3.503091 6.177393 4.903522 2.136057 43 H 2.456568 6.848259 11.161209 6.239126 6.765515 44 H 8.094177 6.446674 7.220738 4.648736 3.142316 45 H 4.454895 8.719134 12.727377 7.094692 7.997455 46 H 4.931437 7.472130 10.216860 4.015081 6.044528 47 H 6.800513 10.877366 14.591461 8.555415 9.661751 48 H 7.142127 9.927411 12.480265 6.259413 8.138522 6 7 8 9 10 6 N 0.000000 7 N 5.097619 0.000000 8 N 6.968884 2.262831 0.000000 9 N 7.635416 10.669309 12.644737 0.000000 10 C 3.246376 3.008847 4.534630 10.413796 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584285 2.447827 3.626014 10.439385 1.555465 13 C 4.696787 3.474489 4.467083 11.868540 1.542536 14 C 3.052338 5.431835 7.083932 10.150259 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366603 4.756816 12.965200 2.585050 17 C 5.535397 3.761366 4.791450 12.275859 2.560701 18 C 1.384862 6.018367 7.780205 6.883333 4.473255 19 C 6.877579 5.296712 5.320503 14.269830 3.879487 20 C 6.872971 4.795286 5.347987 13.636251 3.858543 21 C 6.062839 2.209479 1.327390 12.253521 3.631851 22 C 2.320989 6.534471 8.003328 7.794072 4.859471 23 C 7.428683 5.449846 5.573790 14.551588 4.346506 24 C 2.463624 6.712783 8.604527 5.409169 5.577999 25 C 6.407385 1.327100 1.358887 11.690068 4.164523 26 C 3.757578 7.888747 9.665972 4.843262 6.869865 27 C 2.842180 6.508747 8.582780 4.845046 5.636053 28 C 4.894900 8.737384 10.579199 3.518536 7.968338 29 C 4.230362 7.509421 9.595673 3.519805 6.928343 30 C 5.091599 8.574038 10.553418 2.596101 8.001151 31 C 6.489374 9.699636 11.681766 1.164300 9.319487 32 H 3.335306 5.007481 6.147307 10.969321 2.149788 33 H 2.954862 2.747149 4.171039 9.460793 2.167192 34 H 4.071736 3.319042 3.932016 11.129071 2.198840 35 H 2.832326 5.337323 7.227779 9.374562 2.850931 36 H 4.089658 5.568218 7.052709 11.118624 2.786809 37 H 3.282845 6.432806 8.040498 10.195724 3.518796 38 H 3.799952 1.948101 4.086213 9.730953 1.947663 39 H 5.317251 3.601046 5.013439 11.584359 2.724068 40 H 7.604128 6.131065 5.876712 15.103519 4.740567 41 H 7.618972 5.368588 5.931911 14.054396 4.728570 42 H 6.416615 3.239046 2.154324 12.866627 4.036924 43 H 3.364104 7.402390 8.755224 7.763299 5.881866 44 H 7.111763 2.106056 2.154017 11.840963 5.001438 45 H 4.120446 8.304427 9.924016 5.643231 7.163654 46 H 2.461983 5.772915 7.932942 5.662164 4.855638 47 H 5.860664 9.683432 11.446560 3.500691 8.946781 48 H 4.857813 7.640823 9.788762 3.503048 7.250902 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839670 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477812 5.949696 4.304651 2.232245 19 C 4.456327 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944438 2.547287 3.671457 6.174206 5.471562 22 C 3.934303 4.637342 6.241537 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961154 5.588595 7.084290 5.363757 3.597424 25 C 5.687344 3.497878 4.295853 6.630578 6.185401 26 C 6.196595 6.729466 8.383116 6.643191 4.749295 27 C 5.241692 5.833488 7.097368 5.413706 4.135548 28 C 7.390074 7.853711 9.487282 7.722982 5.998718 29 C 6.606704 7.098232 8.367934 6.690039 5.523998 30 C 7.574011 8.022313 9.488237 7.750620 6.330382 31 C 8.951042 9.343465 10.788600 9.060529 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784535 1.089134 2.836564 4.261310 3.154245 35 H 2.175356 4.212507 3.564753 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775028 39 H 3.785744 3.891685 2.134469 3.675619 4.984841 40 H 5.163500 5.107404 3.433464 5.634101 6.486128 41 H 5.652866 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970459 6.450122 5.657658 43 H 4.968323 5.523156 7.245995 5.806218 3.512098 44 H 6.536759 4.481815 5.098279 7.349938 7.022682 45 H 6.384662 6.909919 8.652165 6.948549 4.881205 46 H 4.589022 5.235314 6.253400 4.655125 3.727490 47 H 8.329430 8.755438 10.470515 8.697221 6.895286 48 H 7.067063 7.524691 8.613740 7.018381 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043035 22 C 6.700105 7.350910 1.374849 8.051853 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950878 7.849810 1.474353 9.306373 9.220921 25 C 4.969918 4.411344 7.278384 5.654742 5.155470 26 C 9.167200 9.211478 2.517538 10.536255 10.579039 27 C 8.151339 7.631273 2.490723 9.459234 9.007142 28 C 10.363796 10.207262 3.789965 11.726306 11.588818 29 C 9.473496 8.800978 3.772916 10.765012 10.167536 30 C 10.509285 10.031092 4.287254 11.838385 11.409881 31 C 11.856294 11.250285 5.719040 13.171498 12.620139 32 H 2.750378 3.869540 4.322497 3.982235 4.837557 33 H 4.150553 4.513096 3.648249 5.486005 5.770830 34 H 2.900303 4.132956 4.820087 4.177281 5.127372 35 H 4.573739 3.871099 4.127686 5.596061 5.022045 36 H 3.376747 3.034917 5.371947 4.162370 3.877230 37 H 4.553348 4.659777 4.313996 5.517945 5.605482 38 H 4.047756 2.927421 4.968237 5.108910 4.252194 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746122 4.831263 7.128701 4.438572 5.401561 43 H 7.621614 8.392508 2.219208 8.961502 9.642713 44 H 5.860625 4.971402 7.982068 6.445389 5.626078 45 H 9.291731 9.603226 2.749710 10.662078 10.944134 46 H 7.391075 6.673883 2.679394 8.654950 8.038750 47 H 11.294122 11.236369 4.664230 12.664953 12.616423 48 H 9.810375 8.880584 4.639719 11.048451 10.215374 21 22 23 24 25 21 C 0.000000 22 C 6.938448 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826151 2.545041 9.850031 0.000000 25 C 2.098229 7.726184 5.711132 7.946341 0.000000 26 C 8.876670 3.036108 11.154871 1.407039 9.068528 27 C 7.970367 3.786796 9.812061 1.406511 7.732340 28 C 9.902376 4.422360 12.261768 2.431939 9.877654 29 C 9.095847 4.971160 11.048878 2.432232 8.661807 30 C 10.008650 5.234671 12.221449 2.813070 9.698553 31 C 11.228008 6.642770 13.494423 4.244870 10.765032 32 H 4.988947 4.227918 4.856504 5.705305 6.083811 33 H 3.207186 3.877887 6.150867 4.662692 3.883663 34 H 2.656019 4.667455 5.117836 6.073782 4.152358 35 H 6.451335 4.888640 5.755910 4.936853 6.578938 36 H 6.207268 5.794782 4.347679 6.428758 6.650267 37 H 7.053626 4.630130 5.960543 5.385050 7.645922 38 H 3.705005 5.724090 5.157442 5.647242 3.173837 39 H 4.724306 7.342589 3.377074 7.482767 4.341583 40 H 5.101154 8.545386 2.165096 10.015467 6.402141 41 H 5.823400 9.489792 2.146708 9.898654 5.620596 42 H 1.080747 7.007618 5.208264 8.218580 3.157079 43 H 7.685767 1.079840 9.869350 2.952367 8.541524 44 H 3.142940 8.543730 6.313406 8.507648 1.081138 45 H 9.043084 2.738534 11.398122 2.167463 9.462391 46 H 7.363606 4.052738 8.909864 2.149940 7.019493 47 H 10.757179 5.080958 13.250849 3.414214 10.792404 48 H 9.409056 5.912272 11.200883 3.414669 8.745897 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831219 6.159123 8.101279 7.541262 8.419549 33 H 5.749995 4.961711 6.847662 6.198301 7.048160 34 H 7.108366 6.523207 8.323531 7.828334 8.649379 35 H 6.276293 4.732686 7.221626 5.922962 7.076977 36 H 7.725132 6.404235 8.789791 7.649528 8.764007 37 H 6.546773 5.587320 7.651499 6.844987 7.788729 38 H 6.977152 5.289402 7.827024 6.361551 7.565375 39 H 8.873949 7.084964 9.762134 8.162184 9.451968 40 H 11.186218 10.277470 12.425288 11.610759 12.627744 41 H 11.281984 9.555607 12.219881 10.639144 11.934071 42 H 9.201250 8.524734 10.307922 9.706970 10.545474 43 H 2.926162 4.330489 4.265357 5.333104 5.313324 44 H 9.626981 8.143216 10.322704 8.948721 10.016926 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365184 3.259984 0.000000 34 H 10.009669 2.627326 1.778500 0.000000 35 H 8.322275 3.063815 4.282744 4.771182 0.000000 36 H 10.047752 2.501522 4.734904 4.552849 1.775546 37 H 9.103245 2.479564 4.867844 4.902584 1.773849 38 H 8.730613 4.050849 2.616162 3.474964 3.507074 39 H 10.602294 4.330198 4.555172 4.593673 3.572347 40 H 13.987700 4.506190 6.160521 4.657178 6.463536 41 H 13.082083 5.816820 6.625800 6.126919 5.584656 42 H 11.811490 4.952617 3.590003 2.557001 6.883575 43 H 6.650956 5.161249 4.727503 5.458248 5.940999 44 H 10.984483 7.016905 4.779902 5.204900 7.179372 45 H 4.589696 6.865039 5.948897 7.128020 6.740695 46 H 4.605093 5.592469 4.482764 6.021813 3.874631 47 H 2.681210 8.978933 7.731509 9.160136 8.241059 48 H 2.681862 8.068063 6.689246 8.349671 6.136927 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191715 4.734045 2.439374 0.000000 40 H 4.962361 6.160040 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533193 5.382648 4.734286 43 H 6.825680 5.584006 6.724879 8.405605 9.386884 44 H 7.340940 8.396268 3.700803 4.737995 7.227833 45 H 8.034528 6.758924 7.502981 9.377171 11.222999 46 H 5.574886 4.973824 4.384875 6.070977 9.526128 47 H 9.775100 8.565854 8.854814 10.818008 13.325723 48 H 7.895012 7.256760 6.444947 8.135529 11.952531 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536413 7.683512 0.000000 44 H 5.906504 4.172844 9.360539 0.000000 45 H 11.717897 9.245315 2.262606 10.103113 0.000000 46 H 8.540544 7.981750 4.803115 7.406742 4.302076 47 H 13.269272 11.115442 4.713021 11.243643 2.454193 48 H 10.583667 10.109743 6.354566 8.913563 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471449946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3477 3321. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2326 1835. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 Conv=0.12D-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 0.000000559 -0.000002436 -0.000001752 2 9 0.000000354 -0.000002182 -0.000000544 3 9 -0.000000056 0.000000474 -0.000000087 4 8 -0.000000212 0.000001133 0.000000462 5 7 -0.000000148 -0.000000991 0.000002375 6 7 0.000000183 -0.000000044 -0.000001116 7 7 -0.000000444 0.000000173 0.000003072 8 7 -0.000000397 -0.000001119 0.000004241 9 7 -0.000000343 0.000002707 -0.000000055 10 6 -0.000000001 -0.000000057 0.000000091 11 6 0.000000219 -0.000000381 -0.000001341 12 6 0.000000014 -0.000001159 0.000001074 13 6 -0.000000021 0.000000068 0.000000029 14 6 0.000000189 0.000000800 -0.000002299 15 6 0.000000257 -0.000000815 -0.000001347 16 6 0.000000168 -0.000000979 -0.000000263 17 6 -0.000000209 0.000001279 0.000000292 18 6 0.000000271 -0.000000728 -0.000001217 19 6 0.000000163 -0.000000877 -0.000000313 20 6 -0.000000221 0.000001436 0.000000256 21 6 -0.000000155 -0.000001767 0.000003147 22 6 0.000000473 -0.000002011 -0.000001604 23 6 -0.000000039 0.000000348 -0.000000046 24 6 0.000000113 -0.000000003 -0.000000997 25 6 -0.000000544 0.000000014 0.000004164 26 6 0.000000227 -0.000000595 -0.000001184 27 6 -0.000000098 0.000001312 -0.000000544 28 6 0.000000111 0.000000085 -0.000000918 29 6 -0.000000251 0.000002013 -0.000000322 30 6 -0.000000130 0.000001400 -0.000000489 31 6 -0.000000253 0.000002121 -0.000000253 32 1 0.000000384 -0.000001211 -0.000001689 33 1 0.000000010 -0.000001198 0.000001143 34 1 0.000000192 -0.000002141 0.000000750 35 1 0.000000041 0.000001646 -0.000001997 36 1 0.000000155 0.000001092 -0.000002338 37 1 0.000000356 0.000000528 -0.000003297 38 1 -0.000000345 0.000001178 0.000001431 39 1 -0.000000349 0.000002116 0.000000521 40 1 0.000000301 -0.000001721 -0.000000555 41 1 -0.000000378 0.000002374 0.000000461 42 1 -0.000000014 -0.000002707 0.000002862 43 1 0.000000587 -0.000002746 -0.000001731 44 1 -0.000000737 0.000000750 0.000004920 45 1 0.000000412 -0.000001607 -0.000001504 46 1 -0.000000178 0.000001777 -0.000000420 47 1 0.000000188 -0.000000377 -0.000001079 48 1 -0.000000403 0.000003026 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004920 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000007 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 36 DE= -3.68D-11 DEPred=-1.41D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00080 0.00241 0.00319 0.00443 0.00506 Eigenvalues --- 0.00739 0.00963 0.01303 0.01364 0.01473 Eigenvalues --- 0.01744 0.01784 0.01878 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02105 0.02121 0.02129 Eigenvalues --- 0.02130 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02266 0.02388 Eigenvalues --- 0.02446 0.02513 0.02931 0.03769 0.04639 Eigenvalues --- 0.04791 0.04930 0.05391 0.05512 0.05565 Eigenvalues --- 0.05622 0.05834 0.05874 0.06534 0.07244 Eigenvalues --- 0.07995 0.08276 0.08299 0.09443 0.12440 Eigenvalues --- 0.14285 0.15322 0.15500 0.15975 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16029 0.16086 0.16118 0.16229 0.17201 Eigenvalues --- 0.18038 0.18971 0.19828 0.20469 0.21954 Eigenvalues --- 0.22350 0.22711 0.23020 0.23910 0.23954 Eigenvalues --- 0.24093 0.24433 0.24869 0.24964 0.25000 Eigenvalues --- 0.25200 0.25423 0.25765 0.26070 0.26559 Eigenvalues --- 0.26857 0.27765 0.28551 0.29422 0.30549 Eigenvalues --- 0.31165 0.31694 0.32706 0.34278 0.34427 Eigenvalues --- 0.34549 0.34647 0.34697 0.34824 0.35120 Eigenvalues --- 0.35220 0.35434 0.35453 0.35518 0.35534 Eigenvalues --- 0.35620 0.35668 0.35712 0.35933 0.36097 Eigenvalues --- 0.36117 0.40742 0.41039 0.41172 0.41836 Eigenvalues --- 0.42124 0.42662 0.43996 0.44297 0.44959 Eigenvalues --- 0.45665 0.46143 0.46518 0.46829 0.47144 Eigenvalues --- 0.47227 0.48082 0.48359 0.49500 0.50607 Eigenvalues --- 0.51280 0.53173 0.53824 0.55054 0.59491 Eigenvalues --- 0.62614 0.63230 1.25633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.77337198D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.89936 0.10064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 -0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 -0.00000 0.00000 0.00000 2.54845 R5 2.67404 -0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 -0.00000 -0.00000 0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 -0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 -0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 -0.00000 -0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 -0.00000 -0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 -0.00000 0.00000 0.00000 2.50840 R14 2.56792 -0.00000 0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90992 0.00000 -0.00000 0.00000 0.00000 2.90992 R20 2.85807 0.00000 -0.00000 0.00000 0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 -0.00000 -0.00000 -0.00000 -0.00000 2.05817 R24 2.64251 0.00000 -0.00000 0.00000 0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 0.00000 -0.00000 0.00000 0.00000 2.06482 R28 2.06600 0.00000 -0.00000 0.00000 0.00000 2.06600 R29 2.62234 -0.00000 -0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R32 2.59809 -0.00000 -0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 -0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 0.00000 0.00000 0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 -0.00000 0.00000 2.62429 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 -0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 -0.00000 -0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 R45 2.62421 -0.00000 0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 -0.00000 0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 0.00000 0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 0.00000 0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 -0.00000 -0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 -0.00000 -0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 0.00000 -0.00000 0.00000 0.00000 2.10082 A4 1.90635 -0.00000 0.00000 -0.00000 -0.00000 1.90635 A5 2.27583 0.00000 -0.00000 0.00000 0.00000 2.27583 A6 1.96332 0.00000 -0.00000 0.00000 0.00000 1.96332 A7 1.79246 0.00000 -0.00000 0.00000 0.00000 1.79246 A8 1.79271 -0.00000 -0.00000 0.00000 -0.00000 1.79271 A9 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 -0.00000 -0.00000 0.00000 -0.00000 1.90415 A11 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A13 1.90960 -0.00000 -0.00000 0.00000 0.00000 1.90960 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94472 -0.00000 -0.00000 -0.00000 -0.00000 1.94472 A16 1.97895 0.00000 -0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 0.00000 -0.00000 0.00000 0.00000 1.85203 A18 1.91802 -0.00000 -0.00000 -0.00000 -0.00000 1.91802 A19 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A20 1.86947 -0.00000 0.00000 -0.00000 0.00000 1.86947 A21 1.95467 -0.00000 -0.00000 0.00000 0.00000 1.95467 A22 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A23 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A24 1.89597 0.00000 -0.00000 -0.00000 -0.00000 1.89597 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90705 -0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14622 0.00000 -0.00000 0.00000 0.00000 2.14622 A28 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A29 2.02756 0.00000 -0.00000 0.00000 -0.00000 2.02756 A30 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A31 1.93236 -0.00000 0.00000 -0.00000 -0.00000 1.93236 A32 1.91828 0.00000 -0.00000 0.00000 0.00000 1.91828 A33 1.89944 -0.00000 0.00000 -0.00000 0.00000 1.89944 A34 1.89597 -0.00000 -0.00000 0.00000 -0.00000 1.89597 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A38 2.19728 0.00000 -0.00000 0.00000 -0.00000 2.19728 A39 2.08117 0.00000 -0.00000 0.00000 0.00000 2.08117 A40 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 A41 2.16156 -0.00000 0.00000 -0.00000 -0.00000 2.16156 A42 2.13328 0.00000 0.00000 0.00000 0.00000 2.13328 A43 2.05839 -0.00000 0.00000 -0.00000 -0.00000 2.05839 A44 2.09150 0.00000 -0.00000 0.00000 0.00000 2.09150 A45 1.99834 0.00000 0.00000 -0.00000 0.00000 1.99834 A46 2.07642 -0.00000 0.00000 -0.00000 -0.00000 2.07642 A47 2.20842 0.00000 -0.00000 0.00000 0.00000 2.20842 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11183 -0.00000 0.00000 -0.00000 -0.00000 2.11183 A50 2.12480 -0.00000 -0.00000 0.00000 -0.00000 2.12480 A51 2.06774 -0.00000 0.00000 -0.00000 -0.00000 2.06774 A52 2.12103 0.00000 -0.00000 0.00000 0.00000 2.12103 A53 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A54 1.92966 -0.00000 0.00000 0.00000 0.00000 1.92966 A55 2.14372 0.00000 -0.00000 0.00000 0.00000 2.14372 A56 2.20979 -0.00000 0.00000 -0.00000 -0.00000 2.20979 A57 1.92721 0.00000 -0.00000 0.00000 0.00000 1.92721 A58 2.10449 -0.00000 0.00000 -0.00000 0.00000 2.10449 A59 2.25148 -0.00000 -0.00000 -0.00000 -0.00000 2.25148 A60 2.06887 0.00000 0.00000 -0.00000 0.00000 2.06887 A61 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A62 2.12966 0.00000 -0.00000 0.00000 0.00000 2.12966 A63 2.12530 -0.00000 -0.00000 0.00000 -0.00000 2.12530 A64 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A65 2.06960 0.00000 0.00000 -0.00000 0.00000 2.06960 A66 2.00357 -0.00000 0.00000 -0.00000 -0.00000 2.00357 A67 2.12306 0.00000 -0.00000 0.00000 0.00000 2.12306 A68 2.15655 0.00000 -0.00000 0.00000 0.00000 2.15655 A69 2.11122 0.00000 -0.00000 0.00000 0.00000 2.11122 A70 2.10051 0.00000 -0.00000 0.00000 -0.00000 2.10051 A71 2.07144 -0.00000 0.00000 -0.00000 0.00000 2.07144 A72 2.11100 0.00000 -0.00000 0.00000 -0.00000 2.11100 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.723630D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786980 2.573204 2 9 0 -3.575329 -1.121618 1.750313 3 9 0 -7.052019 -1.123892 -1.407995 4 8 0 -0.882083 0.264043 -1.287076 5 7 0 -2.113387 2.063888 0.703601 6 7 0 1.549350 -1.024320 0.243230 7 7 0 -1.792714 2.767603 -0.418311 8 7 0 -3.440389 3.816836 0.723915 9 7 0 8.659370 1.015532 -1.650497 10 6 0 -1.571357 -0.221113 -0.150472 11 6 0 -0.894226 -1.580160 0.257942 12 6 0 -1.434169 0.809629 1.006343 13 6 0 -3.057847 -0.467772 -0.480510 14 6 0 -0.816760 -2.550800 -0.934967 15 6 0 0.477708 -1.407051 0.870526 16 6 0 -3.986655 -0.901711 0.470500 17 6 0 -3.548477 -0.268654 -1.777102 18 6 0 2.663055 -0.995922 1.065848 19 6 0 -5.327246 -1.129525 0.193769 20 6 0 -4.886521 -0.483625 -2.107288 21 6 0 -3.096499 2.706231 1.364432 22 6 0 2.422521 -1.378197 2.364393 23 6 0 -5.754060 -0.910634 -1.110506 24 6 0 3.957326 -0.572020 0.501146 25 6 0 -2.619566 3.803937 -0.358977 26 6 0 5.141385 -0.598586 1.260789 27 6 0 4.022621 -0.126368 -0.831297 28 6 0 6.349937 -0.191763 0.713620 29 6 0 5.226676 0.282381 -1.389489 30 6 0 6.401924 0.253349 -0.619596 31 6 0 7.646819 0.673594 -1.188531 32 1 0 -1.536115 -2.020294 1.025664 33 1 0 -0.374380 1.022710 1.159822 34 1 0 -1.860934 0.424488 1.931412 35 1 0 -0.164974 -2.148275 -1.711224 36 1 0 -1.808822 -2.720321 -1.360380 37 1 0 -0.415481 -3.513230 -0.606378 38 1 0 -1.064907 1.222665 -1.355628 39 1 0 -2.850974 0.056613 -2.539195 40 1 0 -6.007449 -1.463952 0.967299 41 1 0 -5.254018 -0.326077 -3.114653 42 1 0 -3.517348 2.339207 2.289739 43 1 0 3.111583 -1.439250 3.193562 44 1 0 -2.622605 4.571427 -1.120431 45 1 0 5.125358 -0.944016 2.288663 46 1 0 3.113837 -0.104366 -1.420329 47 1 0 7.255472 -0.217915 1.309658 48 1 0 5.263760 0.625083 -2.417781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462817 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669644 4.289448 6.325274 0.000000 5 N 5.155787 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758996 3.148584 4.812963 7 N 6.017541 4.796529 6.616910 2.802109 1.362620 8 N 7.243454 5.045793 6.480717 4.817816 2.198676 9 N 9.385654 12.877143 15.858238 9.577899 11.076693 10 C 3.912358 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743357 2.977881 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921417 4.106457 6.413912 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049071 4.334634 16 C 5.266666 1.362157 3.602022 3.753188 3.515430 17 C 6.308346 3.629177 3.625256 2.762887 3.695149 18 C 2.553179 6.277080 10.025913 4.437541 5.684018 19 C 6.568946 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043530 3.876934 6.164604 4.230652 1.347521 22 C 1.724527 6.034662 10.201103 5.191396 5.931327 23 C 7.534812 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187272 5.226530 6.621371 25 C 7.160930 5.442765 6.710483 4.051057 2.100729 26 C 4.725403 8.746102 12.493096 6.596811 7.747963 27 C 4.999160 8.086042 11.134419 4.941283 6.693558 28 C 6.103101 10.022488 13.600828 7.517490 8.758762 29 C 6.319378 9.450126 12.358977 6.109646 7.837813 30 C 6.796020 10.346623 13.547212 7.314534 8.805648 31 C 8.223776 11.738663 14.809962 8.539299 10.038660 32 H 2.778923 2.343316 6.095197 3.315828 4.137331 33 H 3.343545 3.897807 7.469434 2.611637 2.077579 34 H 3.488964 2.315684 6.363685 3.367871 2.063706 35 H 4.398047 4.966567 6.969411 2.552141 5.231635 36 H 4.790002 3.918266 5.481056 3.125803 5.219332 37 H 3.804198 4.610687 7.098955 3.866375 5.975213 38 H 5.274916 4.630849 6.430753 0.978305 2.459144 39 H 6.525035 4.506972 4.507991 2.342511 3.884445 40 H 6.963078 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491316 42 H 5.950063 3.503092 6.177394 4.903522 2.136057 43 H 2.456568 6.848259 11.161209 6.239126 6.765514 44 H 8.094177 6.446675 7.220738 4.648736 3.142316 45 H 4.454895 8.719135 12.727378 7.094693 7.997457 46 H 4.931437 7.472129 10.216859 4.015079 6.044524 47 H 6.800513 10.877367 14.591461 8.555415 9.661752 48 H 7.142126 9.927410 12.480264 6.259412 8.138518 6 7 8 9 10 6 N 0.000000 7 N 5.097618 0.000000 8 N 6.968884 2.262831 0.000000 9 N 7.635416 10.669307 12.644735 0.000000 10 C 3.246376 3.008847 4.534630 10.413796 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584285 2.447827 3.626014 10.439384 1.555465 13 C 4.696787 3.474490 4.467084 11.868540 1.542536 14 C 3.052338 5.431835 7.083933 10.150259 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366604 4.756817 12.965200 2.585050 17 C 5.535396 3.761366 4.791450 12.275858 2.560701 18 C 1.384862 6.018366 7.780205 6.883333 4.473255 19 C 6.877579 5.296713 5.320504 14.269829 3.879487 20 C 6.872971 4.795286 5.347988 13.636250 3.858543 21 C 6.062839 2.209479 1.327390 12.253519 3.631851 22 C 2.320989 6.534471 8.003328 7.794072 4.859470 23 C 7.428683 5.449846 5.573790 14.551587 4.346506 24 C 2.463624 6.712782 8.604526 5.409169 5.577999 25 C 6.407385 1.327100 1.358887 11.690065 4.164523 26 C 3.757577 7.888747 9.665973 4.843262 6.869865 27 C 2.842181 6.508743 8.582777 4.845046 5.636052 28 C 4.894900 8.737384 10.579199 3.518536 7.968338 29 C 4.230362 7.509418 9.595669 3.519805 6.928342 30 C 5.091599 8.574036 10.553417 2.596101 8.001150 31 C 6.489374 9.699634 11.681764 1.164300 9.319487 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954862 2.747149 4.171039 9.460793 2.167192 34 H 4.071737 3.319042 3.932016 11.129070 2.198840 35 H 2.832326 5.337323 7.227779 9.374562 2.850931 36 H 4.089658 5.568219 7.052709 11.118624 2.786809 37 H 3.282845 6.432806 8.040498 10.195725 3.518796 38 H 3.799952 1.948101 4.086213 9.730952 1.947663 39 H 5.317251 3.601046 5.013439 11.584358 2.724068 40 H 7.604128 6.131066 5.876713 15.103519 4.740567 41 H 7.618972 5.368588 5.931912 14.054396 4.728570 42 H 6.416615 3.239046 2.154324 12.866625 4.036924 43 H 3.364104 7.402389 8.755223 7.763299 5.881866 44 H 7.111762 2.106056 2.154017 11.840960 5.001438 45 H 4.120446 8.304429 9.924020 5.643231 7.163655 46 H 2.461983 5.772910 7.932936 5.662163 4.855636 47 H 5.860664 9.683433 11.446561 3.500691 8.946782 48 H 4.857813 7.640818 9.788756 3.503048 7.250900 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839670 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477812 5.949696 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471562 22 C 3.934303 4.637342 6.241537 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961154 5.588595 7.084290 5.363757 3.597424 25 C 5.687344 3.497878 4.295854 6.630578 6.185401 26 C 6.196595 6.729467 8.383116 6.643190 4.749295 27 C 5.241692 5.833486 7.097368 5.413707 4.135548 28 C 7.390074 7.853711 9.487282 7.722981 5.998718 29 C 6.606704 7.098230 8.367933 6.690040 5.523998 30 C 7.574011 8.022312 9.488237 7.750621 6.330382 31 C 8.951042 9.343464 10.788600 9.060529 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836564 4.261310 3.154245 35 H 2.175357 4.212507 3.564753 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984840 40 H 5.163500 5.107405 3.433464 5.634101 6.486129 41 H 5.652866 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970460 6.450122 5.657658 43 H 4.968323 5.523155 7.245995 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384661 6.909921 8.652165 6.948547 4.881205 46 H 4.589023 5.235311 6.253399 4.655127 3.727490 47 H 8.329430 8.755439 10.470515 8.697220 6.895286 48 H 7.067063 7.524688 8.613738 7.018383 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043036 22 C 6.700106 7.350910 1.374849 8.051854 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950878 7.849810 1.474353 9.306373 9.220921 25 C 4.969919 4.411344 7.278383 5.654742 5.155470 26 C 9.167200 9.211478 2.517538 10.536255 10.579039 27 C 8.151339 7.631272 2.490723 9.459233 9.007141 28 C 10.363796 10.207262 3.789965 11.726306 11.588818 29 C 9.473495 8.800977 3.772916 10.765011 10.167535 30 C 10.509284 10.031091 4.287254 11.838385 11.409880 31 C 11.856293 11.250284 5.719040 13.171498 12.620139 32 H 2.750378 3.869540 4.322497 3.982235 4.837557 33 H 4.150553 4.513096 3.648249 5.486005 5.770830 34 H 2.900303 4.132955 4.820087 4.177282 5.127372 35 H 4.573738 3.871098 4.127686 5.596061 5.022045 36 H 3.376747 3.034918 5.371947 4.162370 3.877230 37 H 4.553348 4.659777 4.313996 5.517945 5.605483 38 H 4.047756 2.927421 4.968237 5.108910 4.252194 39 H 3.356548 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831263 7.128701 4.438572 5.401561 43 H 7.621614 8.392508 2.219208 8.961503 9.642713 44 H 5.860626 4.971403 7.982067 6.445390 5.626078 45 H 9.291732 9.603227 2.749710 10.662079 10.944134 46 H 7.391074 6.673882 2.679394 8.654949 8.038749 47 H 11.294122 11.236369 4.664230 12.664954 12.616423 48 H 9.810374 8.880583 4.639719 11.048450 10.215373 21 22 23 24 25 21 C 0.000000 22 C 6.938448 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826151 2.545041 9.850031 0.000000 25 C 2.098229 7.726183 5.711132 7.946340 0.000000 26 C 8.876671 3.036108 11.154871 1.407039 9.068528 27 C 7.970364 3.786796 9.812060 1.406511 7.732336 28 C 9.902377 4.422360 12.261768 2.431939 9.877655 29 C 9.095844 4.971160 11.048878 2.432232 8.661803 30 C 10.008649 5.234671 12.221449 2.813069 9.698551 31 C 11.228006 6.642770 13.494423 4.244870 10.765030 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877886 6.150867 4.662692 3.883663 34 H 2.656019 4.667455 5.117836 6.073782 4.152358 35 H 6.451335 4.888640 5.755910 4.936853 6.578937 36 H 6.207268 5.794782 4.347679 6.428758 6.650267 37 H 7.053626 4.630130 5.960543 5.385050 7.645922 38 H 3.705005 5.724090 5.157442 5.647241 3.173837 39 H 4.724306 7.342588 3.377074 7.482767 4.341583 40 H 5.101154 8.545386 2.165096 10.015467 6.402142 41 H 5.823400 9.489792 2.146708 9.898653 5.620596 42 H 1.080747 7.007618 5.208264 8.218580 3.157079 43 H 7.685767 1.079840 9.869350 2.952367 8.541523 44 H 3.142940 8.543730 6.313407 8.507646 1.081138 45 H 9.043088 2.738535 11.398123 2.167463 9.462394 46 H 7.363601 4.052738 8.909863 2.149940 7.019487 47 H 10.757181 5.080958 13.250849 3.414214 10.792406 48 H 9.409051 5.912271 11.200882 3.414669 8.745891 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831218 6.159123 8.101279 7.541262 8.419549 33 H 5.749996 4.961708 6.847662 6.198299 7.048159 34 H 7.108367 6.523206 8.323532 7.828333 8.649379 35 H 6.276292 4.732687 7.221625 5.922963 7.076977 36 H 7.725132 6.404236 8.789791 7.649529 8.764007 37 H 6.546772 5.587322 7.651498 6.844989 7.788730 38 H 6.977153 5.289400 7.827024 6.361549 7.565375 39 H 8.873949 7.084963 9.762134 8.162183 9.451968 40 H 11.186219 10.277469 12.425289 11.610758 12.627744 41 H 11.281983 9.555606 12.219880 10.639143 11.934070 42 H 9.201251 8.524732 10.307923 9.706967 10.545473 43 H 2.926162 4.330489 4.265357 5.333104 5.313324 44 H 9.626982 8.143212 10.322704 8.948716 10.016924 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365183 3.259984 0.000000 34 H 10.009668 2.627327 1.778500 0.000000 35 H 8.322275 3.063815 4.282744 4.771182 0.000000 36 H 10.047753 2.501522 4.734904 4.552849 1.775546 37 H 9.103246 2.479564 4.867843 4.902584 1.773849 38 H 8.730612 4.050849 2.616162 3.474964 3.507073 39 H 10.602293 4.330198 4.555172 4.593673 3.572347 40 H 13.987700 4.506190 6.160521 4.657178 6.463536 41 H 13.082082 5.816820 6.625800 6.126919 5.584656 42 H 11.811488 4.952617 3.590003 2.557001 6.883575 43 H 6.650956 5.161249 4.727503 5.458248 5.940999 44 H 10.984480 7.016906 4.779902 5.204900 7.179372 45 H 4.589696 6.865039 5.948900 7.128022 6.740693 46 H 4.605093 5.592469 4.482760 6.021810 3.874633 47 H 2.681210 8.978933 7.731510 9.160138 8.241058 48 H 2.681862 8.068063 6.689243 8.349669 6.136928 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838577 0.000000 39 H 3.191715 4.734045 2.439374 0.000000 40 H 4.962361 6.160041 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800147 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382648 4.734287 43 H 6.825681 5.584006 6.724879 8.405605 9.386885 44 H 7.340940 8.396268 3.700803 4.737995 7.227834 45 H 8.034527 6.758921 7.502983 9.377171 11.223000 46 H 5.574888 4.973827 4.384871 6.070975 9.526127 47 H 9.775099 8.565852 8.854815 10.818008 13.325723 48 H 7.895013 7.256762 6.444944 8.135527 11.952530 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536413 7.683512 0.000000 44 H 5.906505 4.172844 9.360538 0.000000 45 H 11.717897 9.245319 2.262606 10.103116 0.000000 46 H 8.540543 7.981746 4.803115 7.406736 4.302076 47 H 13.269272 11.115444 4.713021 11.243644 2.454193 48 H 10.583666 10.109739 6.354566 8.913557 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471570903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3456 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3316 2886. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 1 cycles NFock= 1 Conv=0.85D-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 0.000000538 -0.000002444 -0.000001769 2 9 0.000000374 -0.000002179 -0.000000546 3 9 -0.000000043 0.000000473 -0.000000081 4 8 -0.000000212 0.000001141 0.000000466 5 7 -0.000000198 -0.000000960 0.000002405 6 7 0.000000112 -0.000000065 -0.000001104 7 7 -0.000000376 0.000000179 0.000002992 8 7 -0.000000391 -0.000001209 0.000004311 9 7 -0.000000379 0.000002669 -0.000000037 10 6 0.000000006 -0.000000071 0.000000075 11 6 0.000000244 -0.000000383 -0.000001338 12 6 0.000000025 -0.000001194 0.000001062 13 6 0.000000000 0.000000080 0.000000042 14 6 0.000000193 0.000000805 -0.000002305 15 6 0.000000308 -0.000000783 -0.000001361 16 6 0.000000157 -0.000000984 -0.000000245 17 6 -0.000000221 0.000001286 0.000000276 18 6 0.000000248 -0.000000693 -0.000001268 19 6 0.000000150 -0.000000880 -0.000000333 20 6 -0.000000238 0.000001432 0.000000266 21 6 -0.000000200 -0.000001695 0.000003149 22 6 0.000000476 -0.000002041 -0.000001550 23 6 -0.000000039 0.000000348 -0.000000047 24 6 0.000000126 0.000000005 -0.000000985 25 6 -0.000000565 0.000000002 0.000004189 26 6 0.000000211 -0.000000544 -0.000001137 27 6 -0.000000097 0.000001259 -0.000000584 28 6 0.000000105 0.000000146 -0.000000911 29 6 -0.000000210 0.000001955 -0.000000338 30 6 -0.000000140 0.000001405 -0.000000513 31 6 -0.000000203 0.000002152 -0.000000274 32 1 0.000000373 -0.000001215 -0.000001685 33 1 0.000000015 -0.000001191 0.000001142 34 1 0.000000186 -0.000002145 0.000000756 35 1 0.000000033 0.000001642 -0.000001986 36 1 0.000000156 0.000001092 -0.000002338 37 1 0.000000353 0.000000532 -0.000003298 38 1 -0.000000342 0.000001191 0.000001429 39 1 -0.000000349 0.000002117 0.000000519 40 1 0.000000306 -0.000001722 -0.000000556 41 1 -0.000000376 0.000002376 0.000000462 42 1 0.000000002 -0.000002703 0.000002835 43 1 0.000000602 -0.000002755 -0.000001716 44 1 -0.000000735 0.000000755 0.000004908 45 1 0.000000403 -0.000001571 -0.000001492 46 1 -0.000000179 0.000001743 -0.000000430 47 1 0.000000191 -0.000000346 -0.000001058 48 1 -0.000000399 0.000002990 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004908 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000056 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 37 Trust test= 0.00D+00 RLast= 6.53D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00239 0.00315 0.00373 0.00502 Eigenvalues --- 0.00750 0.00964 0.01306 0.01366 0.01469 Eigenvalues --- 0.01744 0.01783 0.01875 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02106 0.02121 0.02129 Eigenvalues --- 0.02131 0.02148 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02266 0.02388 Eigenvalues --- 0.02445 0.02507 0.02931 0.03769 0.04652 Eigenvalues --- 0.04805 0.04915 0.05392 0.05512 0.05554 Eigenvalues --- 0.05622 0.05808 0.05861 0.06532 0.07232 Eigenvalues --- 0.07994 0.08276 0.08291 0.09444 0.12336 Eigenvalues --- 0.14240 0.15235 0.15406 0.15974 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16017 0.16072 0.16121 0.16222 0.17192 Eigenvalues --- 0.18052 0.18784 0.19739 0.20356 0.21951 Eigenvalues --- 0.22348 0.22712 0.22937 0.23907 0.23936 Eigenvalues --- 0.24077 0.24435 0.24820 0.24948 0.25000 Eigenvalues --- 0.25195 0.25421 0.25761 0.26051 0.26567 Eigenvalues --- 0.26868 0.27752 0.28514 0.29415 0.30556 Eigenvalues --- 0.31140 0.31630 0.32527 0.34260 0.34425 Eigenvalues --- 0.34550 0.34646 0.34699 0.34817 0.35118 Eigenvalues --- 0.35208 0.35434 0.35453 0.35488 0.35534 Eigenvalues --- 0.35620 0.35668 0.35714 0.35931 0.36072 Eigenvalues --- 0.36111 0.40713 0.40892 0.41173 0.41830 Eigenvalues --- 0.42129 0.42653 0.43983 0.44278 0.44938 Eigenvalues --- 0.45661 0.46133 0.46470 0.46787 0.47138 Eigenvalues --- 0.47200 0.48074 0.48313 0.49511 0.50483 Eigenvalues --- 0.51271 0.53171 0.53705 0.55056 0.59302 Eigenvalues --- 0.62570 0.62903 1.25484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.02936645D-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: 0.04861 0.95139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 -0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 -0.00000 -0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 0.00000 -0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 -0.00000 0.00000 0.00000 2.45548 R11 2.61701 0.00000 0.00000 -0.00000 0.00000 2.61701 R12 2.50785 0.00000 0.00000 -0.00000 0.00000 2.50785 R13 2.50840 -0.00000 -0.00000 0.00000 -0.00000 2.50840 R14 2.56792 0.00000 0.00000 -0.00000 0.00000 2.56792 R15 2.20021 -0.00000 -0.00000 0.00000 -0.00000 2.20021 R16 2.97133 0.00000 -0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 -0.00000 0.00000 0.00000 2.93940 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90992 0.00000 -0.00000 0.00000 -0.00000 2.90992 R20 2.85807 -0.00000 -0.00000 0.00000 0.00000 2.85807 R21 2.06589 0.00000 0.00000 -0.00000 0.00000 2.06589 R22 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 R23 2.05817 0.00000 0.00000 -0.00000 0.00000 2.05817 R24 2.64251 0.00000 -0.00000 0.00000 -0.00000 2.64251 R25 2.64664 0.00000 -0.00000 0.00000 -0.00000 2.64664 R26 2.06095 -0.00000 -0.00000 0.00000 -0.00000 2.06095 R27 2.06482 0.00000 -0.00000 0.00000 -0.00000 2.06482 R28 2.06600 -0.00000 -0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R31 2.04675 0.00000 -0.00000 0.00000 -0.00000 2.04675 R32 2.59809 0.00000 0.00000 -0.00000 0.00000 2.59809 R33 2.78612 0.00000 0.00000 -0.00000 0.00000 2.78612 R34 2.62612 -0.00000 -0.00000 0.00000 0.00000 2.62612 R35 2.04655 -0.00000 -0.00000 0.00000 0.00000 2.04655 R36 2.62429 -0.00000 -0.00000 0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 0.00000 0.00000 -0.00000 0.00000 2.65892 R41 2.65792 0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 0.00000 0.00000 -0.00000 0.00000 2.62223 R44 2.04938 0.00000 -0.00000 0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 -0.00000 0.00000 2.62421 R46 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.468595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786979 2.573204 2 9 0 -3.575329 -1.121619 1.750313 3 9 0 -7.052019 -1.123892 -1.407995 4 8 0 -0.882083 0.264044 -1.287076 5 7 0 -2.113388 2.063888 0.703602 6 7 0 1.549351 -1.024319 0.243230 7 7 0 -1.792715 2.767604 -0.418310 8 7 0 -3.440391 3.816835 0.723917 9 7 0 8.659372 1.015530 -1.650497 10 6 0 -1.571357 -0.221113 -0.150472 11 6 0 -0.894226 -1.580159 0.257941 12 6 0 -1.434170 0.809629 1.006343 13 6 0 -3.057847 -0.467771 -0.480510 14 6 0 -0.816760 -2.550799 -0.934967 15 6 0 0.477708 -1.407051 0.870526 16 6 0 -3.986655 -0.901711 0.470499 17 6 0 -3.548477 -0.268654 -1.777102 18 6 0 2.663055 -0.995922 1.065848 19 6 0 -5.327246 -1.129525 0.193768 20 6 0 -4.886521 -0.483625 -2.107288 21 6 0 -3.096500 2.706231 1.364434 22 6 0 2.422521 -1.378196 2.364393 23 6 0 -5.754060 -0.910634 -1.110506 24 6 0 3.957326 -0.572020 0.501146 25 6 0 -2.619567 3.803938 -0.358976 26 6 0 5.141385 -0.598582 1.260790 27 6 0 4.022622 -0.126371 -0.831298 28 6 0 6.349937 -0.191760 0.713621 29 6 0 5.226678 0.282377 -1.389491 30 6 0 6.401925 0.253348 -0.619597 31 6 0 7.646820 0.673592 -1.188531 32 1 0 -1.536115 -2.020294 1.025663 33 1 0 -0.374381 1.022710 1.159823 34 1 0 -1.860934 0.424488 1.931412 35 1 0 -0.164974 -2.148273 -1.711224 36 1 0 -1.808821 -2.720320 -1.360381 37 1 0 -0.415481 -3.513229 -0.606379 38 1 0 -1.064908 1.222667 -1.355628 39 1 0 -2.850974 0.056614 -2.539195 40 1 0 -6.007449 -1.463953 0.967298 41 1 0 -5.254018 -0.326076 -3.114653 42 1 0 -3.517349 2.339206 2.289740 43 1 0 3.111583 -1.439250 3.193562 44 1 0 -2.622607 4.571428 -1.120429 45 1 0 5.125357 -0.944010 2.288665 46 1 0 3.113838 -0.104372 -1.420331 47 1 0 7.255472 -0.217910 1.309660 48 1 0 5.263762 0.625077 -2.417783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462816 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669644 4.289448 6.325274 0.000000 5 N 5.155786 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758996 3.148585 4.812963 7 N 6.017541 4.796529 6.616909 2.802109 1.362620 8 N 7.243454 5.045793 6.480717 4.817816 2.198676 9 N 9.385654 12.877143 15.858238 9.577900 11.076695 10 C 3.912358 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743356 2.977881 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921417 4.106457 6.413912 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049071 4.334634 16 C 5.266666 1.362157 3.602022 3.753188 3.515429 17 C 6.308346 3.629177 3.625256 2.762887 3.695149 18 C 2.553179 6.277080 10.025913 4.437541 5.684018 19 C 6.568946 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043530 3.876933 6.164603 4.230652 1.347521 22 C 1.724527 6.034661 10.201103 5.191396 5.931327 23 C 7.534811 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187272 5.226531 6.621371 25 C 7.160929 5.442764 6.710483 4.051057 2.100729 26 C 4.725403 8.746102 12.493096 6.596811 7.747963 27 C 4.999160 8.086043 11.134419 4.941284 6.693561 28 C 6.103101 10.022488 13.600829 7.517490 8.758762 29 C 6.319378 9.450127 12.358977 6.109647 7.837817 30 C 6.796020 10.346623 13.547213 7.314535 8.805649 31 C 8.223777 11.738663 14.809962 8.539300 10.038662 32 H 2.778923 2.343316 6.095197 3.315828 4.137330 33 H 3.343545 3.897807 7.469434 2.611637 2.077579 34 H 3.488963 2.315684 6.363685 3.367871 2.063706 35 H 4.398047 4.966567 6.969411 2.552141 5.231635 36 H 4.790002 3.918266 5.481055 3.125803 5.219332 37 H 3.804199 4.610687 7.098954 3.866375 5.975213 38 H 5.274915 4.630848 6.430753 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342512 3.884445 40 H 6.963077 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491317 42 H 5.950062 3.503092 6.177394 4.903522 2.136057 43 H 2.456568 6.848259 11.161209 6.239126 6.765514 44 H 8.094176 6.446675 7.220738 4.648736 3.142316 45 H 4.454895 8.719134 12.727377 7.094692 7.997455 46 H 4.931437 7.472131 10.216860 4.015081 6.044529 47 H 6.800513 10.877367 14.591461 8.555415 9.661751 48 H 7.142127 9.927411 12.480265 6.259414 8.138523 6 7 8 9 10 6 N 0.000000 7 N 5.097619 0.000000 8 N 6.968885 2.262831 0.000000 9 N 7.635416 10.669309 12.644738 0.000000 10 C 3.246376 3.008847 4.534630 10.413797 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584285 2.447827 3.626014 10.439385 1.555465 13 C 4.696787 3.474489 4.467083 11.868541 1.542536 14 C 3.052338 5.431835 7.083933 10.150259 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366603 4.756817 12.965201 2.585050 17 C 5.535397 3.761366 4.791450 12.275859 2.560701 18 C 1.384862 6.018367 7.780205 6.883333 4.473255 19 C 6.877579 5.296712 5.320504 14.269830 3.879487 20 C 6.872971 4.795286 5.347988 13.636251 3.858543 21 C 6.062840 2.209479 1.327390 12.253521 3.631851 22 C 2.320989 6.534471 8.003328 7.794072 4.859470 23 C 7.428683 5.449846 5.573790 14.551588 4.346506 24 C 2.463624 6.712783 8.604527 5.409169 5.577999 25 C 6.407386 1.327100 1.358887 11.690069 4.164523 26 C 3.757578 7.888747 9.665972 4.843262 6.869865 27 C 2.842180 6.508747 8.582781 4.845046 5.636053 28 C 4.894900 8.737384 10.579199 3.518536 7.968338 29 C 4.230362 7.509422 9.595674 3.519805 6.928343 30 C 5.091599 8.574038 10.553419 2.596101 8.001151 31 C 6.489374 9.699637 11.681767 1.164300 9.319488 32 H 3.335306 5.007481 6.147307 10.969321 2.149788 33 H 2.954863 2.747149 4.171039 9.460794 2.167192 34 H 4.071737 3.319042 3.932016 11.129071 2.198840 35 H 2.832326 5.337323 7.227779 9.374562 2.850931 36 H 4.089658 5.568219 7.052709 11.118624 2.786809 37 H 3.282845 6.432806 8.040498 10.195724 3.518796 38 H 3.799952 1.948101 4.086213 9.730954 1.947663 39 H 5.317251 3.601046 5.013439 11.584358 2.724068 40 H 7.604128 6.131065 5.876712 15.103520 4.740567 41 H 7.618972 5.368588 5.931912 14.054396 4.728570 42 H 6.416615 3.239046 2.154324 12.866628 4.036924 43 H 3.364104 7.402390 8.755223 7.763299 5.881866 44 H 7.111763 2.106056 2.154017 11.840963 5.001438 45 H 4.120446 8.304427 9.924017 5.643231 7.163654 46 H 2.461983 5.772915 7.932943 5.662164 4.855638 47 H 5.860664 9.683432 11.446560 3.500691 8.946782 48 H 4.857813 7.640823 9.788762 3.503048 7.250902 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839670 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477812 5.949696 4.304650 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471562 22 C 3.934303 4.637342 6.241537 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588596 7.084290 5.363757 3.597424 25 C 5.687344 3.497878 4.295853 6.630578 6.185401 26 C 6.196595 6.729466 8.383116 6.643191 4.749295 27 C 5.241692 5.833489 7.097368 5.413706 4.135548 28 C 7.390074 7.853711 9.487282 7.722982 5.998718 29 C 6.606704 7.098232 8.367934 6.690039 5.523998 30 C 7.574011 8.022313 9.488237 7.750620 6.330382 31 C 8.951042 9.343466 10.788600 9.060529 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836564 4.261310 3.154245 35 H 2.175357 4.212507 3.564753 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984840 40 H 5.163500 5.107405 3.433464 5.634101 6.486128 41 H 5.652866 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970460 6.450122 5.657658 43 H 4.968323 5.523155 7.245995 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022682 45 H 6.384662 6.909919 8.652165 6.948549 4.881205 46 H 4.589022 5.235315 6.253401 4.655125 3.727490 47 H 8.329430 8.755438 10.470515 8.697221 6.895286 48 H 7.067063 7.524692 8.613740 7.018381 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043036 22 C 6.700105 7.350910 1.374849 8.051853 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849810 1.474353 9.306373 9.220921 25 C 4.969918 4.411344 7.278384 5.654742 5.155470 26 C 9.167200 9.211478 2.517538 10.536255 10.579039 27 C 8.151340 7.631273 2.490723 9.459234 9.007142 28 C 10.363796 10.207262 3.789965 11.726306 11.588818 29 C 9.473496 8.800978 3.772916 10.765012 10.167536 30 C 10.509285 10.031092 4.287254 11.838385 11.409881 31 C 11.856294 11.250285 5.719040 13.171499 12.620139 32 H 2.750378 3.869540 4.322497 3.982235 4.837557 33 H 4.150553 4.513096 3.648249 5.486005 5.770830 34 H 2.900303 4.132956 4.820087 4.177282 5.127372 35 H 4.573738 3.871098 4.127686 5.596061 5.022045 36 H 3.376747 3.034917 5.371947 4.162370 3.877230 37 H 4.553348 4.659777 4.313996 5.517945 5.605482 38 H 4.047756 2.927421 4.968237 5.108910 4.252194 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831264 7.128701 4.438572 5.401562 43 H 7.621614 8.392508 2.219208 8.961502 9.642713 44 H 5.860625 4.971402 7.982068 6.445390 5.626078 45 H 9.291731 9.603226 2.749710 10.662078 10.944134 46 H 7.391075 6.673883 2.679394 8.654950 8.038750 47 H 11.294122 11.236369 4.664230 12.664953 12.616423 48 H 9.810376 8.880584 4.639719 11.048451 10.215374 21 22 23 24 25 21 C 0.000000 22 C 6.938448 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826152 2.545041 9.850031 0.000000 25 C 2.098229 7.726183 5.711132 7.946341 0.000000 26 C 8.876670 3.036108 11.154871 1.407039 9.068528 27 C 7.970368 3.786796 9.812061 1.406511 7.732340 28 C 9.902377 4.422360 12.261768 2.431939 9.877655 29 C 9.095848 4.971160 11.048878 2.432232 8.661807 30 C 10.008651 5.234671 12.221449 2.813070 9.698553 31 C 11.228008 6.642770 13.494423 4.244870 10.765033 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877886 6.150867 4.662692 3.883663 34 H 2.656019 4.667455 5.117836 6.073783 4.152358 35 H 6.451335 4.888640 5.755910 4.936852 6.578938 36 H 6.207268 5.794782 4.347679 6.428758 6.650267 37 H 7.053626 4.630130 5.960543 5.385050 7.645922 38 H 3.705005 5.724090 5.157442 5.647242 3.173837 39 H 4.724306 7.342588 3.377074 7.482767 4.341583 40 H 5.101154 8.545386 2.165096 10.015467 6.402142 41 H 5.823400 9.489792 2.146708 9.898654 5.620596 42 H 1.080747 7.007618 5.208264 8.218581 3.157079 43 H 7.685767 1.079840 9.869350 2.952367 8.541523 44 H 3.142940 8.543730 6.313406 8.507648 1.081138 45 H 9.043085 2.738534 11.398122 2.167463 9.462391 46 H 7.363606 4.052738 8.909864 2.149940 7.019494 47 H 10.757180 5.080958 13.250849 3.414214 10.792405 48 H 9.409056 5.912272 11.200883 3.414669 8.745897 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831219 6.159123 8.101279 7.541262 8.419549 33 H 5.749996 4.961711 6.847662 6.198302 7.048161 34 H 7.108366 6.523208 8.323531 7.828335 8.649380 35 H 6.276293 4.732686 7.221626 5.922962 7.076976 36 H 7.725132 6.404235 8.789791 7.649528 8.764007 37 H 6.546773 5.587320 7.651498 6.844986 7.788729 38 H 6.977152 5.289402 7.827024 6.361551 7.565376 39 H 8.873949 7.084964 9.762134 8.162184 9.451968 40 H 11.186219 10.277470 12.425289 11.610759 12.627744 41 H 11.281983 9.555607 12.219880 10.639143 11.934071 42 H 9.201250 8.524735 10.307922 9.706971 10.545475 43 H 2.926162 4.330489 4.265357 5.333104 5.313324 44 H 9.626981 8.143216 10.322704 8.948721 10.016927 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365184 3.259984 0.000000 34 H 10.009669 2.627326 1.778500 0.000000 35 H 8.322275 3.063815 4.282744 4.771182 0.000000 36 H 10.047752 2.501522 4.734904 4.552849 1.775546 37 H 9.103245 2.479564 4.867843 4.902584 1.773849 38 H 8.730613 4.050849 2.616162 3.474964 3.507074 39 H 10.602294 4.330198 4.555172 4.593673 3.572347 40 H 13.987700 4.506190 6.160521 4.657178 6.463536 41 H 13.082083 5.816820 6.625800 6.126919 5.584656 42 H 11.811490 4.952617 3.590003 2.557001 6.883575 43 H 6.650956 5.161249 4.727503 5.458247 5.940999 44 H 10.984484 7.016905 4.779902 5.204900 7.179372 45 H 4.589696 6.865039 5.948897 7.128020 6.740695 46 H 4.605093 5.592469 4.482764 6.021813 3.874630 47 H 2.681210 8.978933 7.731509 9.160137 8.241059 48 H 2.681862 8.068063 6.689247 8.349672 6.136926 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838577 0.000000 39 H 3.191715 4.734045 2.439374 0.000000 40 H 4.962360 6.160040 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800147 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382648 4.734287 43 H 6.825681 5.584006 6.724879 8.405605 9.386884 44 H 7.340940 8.396268 3.700803 4.737995 7.227834 45 H 8.034528 6.758924 7.502981 9.377171 11.222999 46 H 5.574886 4.973823 4.384875 6.070977 9.526128 47 H 9.775100 8.565853 8.854814 10.818008 13.325723 48 H 7.895011 7.256759 6.444947 8.135529 11.952531 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536413 7.683512 0.000000 44 H 5.906505 4.172844 9.360539 0.000000 45 H 11.717897 9.245316 2.262606 10.103113 0.000000 46 H 8.540544 7.981751 4.803115 7.406743 4.302076 47 H 13.269272 11.115442 4.713021 11.243643 2.454193 48 H 10.583667 10.109744 6.354566 8.913564 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471290675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3276 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 1 cycles NFock= 1 Conv=0.78D-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 0.000000580 -0.000002440 -0.000001745 2 9 0.000000362 -0.000002173 -0.000000540 3 9 -0.000000068 0.000000478 -0.000000087 4 8 -0.000000216 0.000001143 0.000000462 5 7 -0.000000164 -0.000000948 0.000002336 6 7 0.000000194 -0.000000042 -0.000001136 7 7 -0.000000449 0.000000139 0.000003097 8 7 -0.000000414 -0.000001084 0.000004248 9 7 -0.000000342 0.000002738 -0.000000057 10 6 -0.000000013 -0.000000055 0.000000087 11 6 0.000000203 -0.000000372 -0.000001348 12 6 -0.000000005 -0.000001150 0.000001073 13 6 -0.000000032 0.000000060 0.000000029 14 6 0.000000185 0.000000794 -0.000002303 15 6 0.000000252 -0.000000811 -0.000001336 16 6 0.000000187 -0.000000970 -0.000000289 17 6 -0.000000196 0.000001271 0.000000312 18 6 0.000000264 -0.000000732 -0.000001182 19 6 0.000000159 -0.000000869 -0.000000306 20 6 -0.000000214 0.000001434 0.000000251 21 6 -0.000000132 -0.000001818 0.000003177 22 6 0.000000472 -0.000002018 -0.000001611 23 6 -0.000000035 0.000000347 -0.000000043 24 6 0.000000121 -0.000000009 -0.000000993 25 6 -0.000000508 -0.000000015 0.000004142 26 6 0.000000241 -0.000000645 -0.000001201 27 6 -0.000000111 0.000001350 -0.000000533 28 6 0.000000111 0.000000049 -0.000000938 29 6 -0.000000248 0.000002062 -0.000000306 30 6 -0.000000110 0.000001408 -0.000000487 31 6 -0.000000276 0.000002094 -0.000000243 32 1 0.000000384 -0.000001214 -0.000001684 33 1 0.000000011 -0.000001201 0.000001143 34 1 0.000000191 -0.000002140 0.000000750 35 1 0.000000041 0.000001645 -0.000001995 36 1 0.000000157 0.000001093 -0.000002336 37 1 0.000000356 0.000000527 -0.000003294 38 1 -0.000000334 0.000001179 0.000001423 39 1 -0.000000354 0.000002108 0.000000523 40 1 0.000000299 -0.000001717 -0.000000553 41 1 -0.000000380 0.000002372 0.000000459 42 1 -0.000000019 -0.000002695 0.000002858 43 1 0.000000579 -0.000002745 -0.000001741 44 1 -0.000000738 0.000000754 0.000004918 45 1 0.000000416 -0.000001635 -0.000001519 46 1 -0.000000186 0.000001800 -0.000000414 47 1 0.000000190 -0.000000401 -0.000001087 48 1 -0.000000411 0.000003054 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000052 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 38 DE= -4.14D-11 DEPred=-3.47D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 6.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00056 0.00243 0.00311 0.00495 0.00545 Eigenvalues --- 0.00734 0.00963 0.01300 0.01363 0.01477 Eigenvalues --- 0.01745 0.01796 0.01884 0.01999 0.02018 Eigenvalues --- 0.02081 0.02088 0.02105 0.02122 0.02129 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02266 0.02388 Eigenvalues --- 0.02446 0.02519 0.02929 0.03769 0.04613 Eigenvalues --- 0.04787 0.04945 0.05397 0.05512 0.05575 Eigenvalues --- 0.05622 0.05848 0.05903 0.06531 0.07263 Eigenvalues --- 0.07999 0.08276 0.08294 0.09443 0.12501 Eigenvalues --- 0.14293 0.15352 0.15592 0.15976 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16036 0.16100 0.16118 0.16245 0.17189 Eigenvalues --- 0.18046 0.19120 0.19969 0.20542 0.21958 Eigenvalues --- 0.22355 0.22720 0.23114 0.23908 0.23985 Eigenvalues --- 0.24107 0.24428 0.24895 0.24977 0.25005 Eigenvalues --- 0.25207 0.25422 0.25769 0.26097 0.26547 Eigenvalues --- 0.26862 0.27742 0.28616 0.29501 0.30593 Eigenvalues --- 0.31225 0.31739 0.32911 0.34302 0.34428 Eigenvalues --- 0.34550 0.34648 0.34699 0.34834 0.35123 Eigenvalues --- 0.35228 0.35434 0.35454 0.35535 0.35543 Eigenvalues --- 0.35621 0.35670 0.35715 0.35934 0.36102 Eigenvalues --- 0.36139 0.40744 0.41117 0.41195 0.41861 Eigenvalues --- 0.42104 0.42687 0.44005 0.44304 0.44963 Eigenvalues --- 0.45670 0.46145 0.46527 0.46858 0.47150 Eigenvalues --- 0.47241 0.48089 0.48418 0.49499 0.50648 Eigenvalues --- 0.51281 0.53168 0.53944 0.55071 0.59597 Eigenvalues --- 0.62659 0.63524 1.25749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.33324023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54774 0.45226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 -0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 -0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 -0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 0.00000 -0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 0.00000 -0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 -0.00000 -0.00000 -0.00000 2.50785 R13 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-0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 D100 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D101 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13801 D102 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D103 0.00289 -0.00000 0.00000 0.00000 0.00000 0.00289 D104 -3.13355 0.00000 0.00000 -0.00000 0.00000 -3.13355 D105 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D106 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D107 -0.00224 -0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D108 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D109 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D110 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D111 3.13490 0.00000 -0.00000 0.00000 0.00000 3.13490 D112 -0.00419 -0.00000 -0.00000 0.00000 -0.00000 -0.00419 D113 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D114 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D117 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D119 3.13875 -0.00000 -0.00000 0.00000 -0.00000 3.13875 D120 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D121 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.869815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786986 2.573202 2 9 0 -3.575328 -1.121615 1.750315 3 9 0 -7.052021 -1.123889 -1.407989 4 8 0 -0.882084 0.264040 -1.287079 5 7 0 -2.113383 2.063887 0.703598 6 7 0 1.549350 -1.024321 0.243229 7 7 0 -1.792712 2.767601 -0.418315 8 7 0 -3.440384 3.816837 0.723913 9 7 0 8.659368 1.015542 -1.650491 10 6 0 -1.571357 -0.221115 -0.150474 11 6 0 -0.894227 -1.580162 0.257940 12 6 0 -1.434167 0.809628 1.006340 13 6 0 -3.057847 -0.467772 -0.480509 14 6 0 -0.816762 -2.550802 -0.934968 15 6 0 0.477707 -1.407055 0.870525 16 6 0 -3.986655 -0.901709 0.470502 17 6 0 -3.548479 -0.268656 -1.777101 18 6 0 2.663054 -0.995925 1.065847 19 6 0 -5.327247 -1.129522 0.193773 20 6 0 -4.886524 -0.483625 -2.107286 21 6 0 -3.096493 2.706233 1.364431 22 6 0 2.422521 -1.378203 2.364391 23 6 0 -5.754062 -0.910631 -1.110502 24 6 0 3.957325 -0.572021 0.501147 25 6 0 -2.619562 3.803937 -0.358981 26 6 0 5.141384 -0.598585 1.260790 27 6 0 4.022620 -0.126367 -0.831296 28 6 0 6.349935 -0.191760 0.713623 29 6 0 5.226675 0.282385 -1.389487 30 6 0 6.401923 0.253353 -0.619593 31 6 0 7.646817 0.673601 -1.188526 32 1 0 -1.536116 -2.020295 1.025662 33 1 0 -0.374377 1.022708 1.159818 34 1 0 -1.860930 0.424489 1.931410 35 1 0 -0.164975 -2.148277 -1.711225 36 1 0 -1.808823 -2.720322 -1.360382 37 1 0 -0.415484 -3.513232 -0.606380 38 1 0 -1.064907 1.222662 -1.355632 39 1 0 -2.850976 0.056609 -2.539196 40 1 0 -6.007449 -1.463947 0.967304 41 1 0 -5.254021 -0.326078 -3.114650 42 1 0 -3.517341 2.339210 2.289738 43 1 0 3.111582 -1.439257 3.193561 44 1 0 -2.622601 4.571425 -1.120435 45 1 0 5.125356 -0.944016 2.288664 46 1 0 3.113836 -0.104366 -1.420329 47 1 0 7.255470 -0.217911 1.309661 48 1 0 5.263759 0.625088 -2.417778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462815 0.000000 3 F 8.793207 4.697051 0.000000 4 O 4.669646 4.289448 6.325274 0.000000 5 N 5.155789 3.657912 6.245867 2.952684 0.000000 6 N 2.575496 5.342573 8.758996 3.148585 4.812960 7 N 6.017544 4.796528 6.616909 2.802108 1.362620 8 N 7.243457 5.045792 6.480717 4.817816 2.198676 9 N 9.385654 12.877139 15.858239 9.577898 11.076685 10 C 3.912359 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743359 2.977880 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921416 4.106459 6.413914 2.837531 5.065717 15 C 1.767276 4.157234 7.872015 3.049072 4.334634 16 C 5.266665 1.362157 3.602022 3.753188 3.515429 17 C 6.308347 3.629177 3.625256 2.762887 3.695149 18 C 2.553179 6.277077 10.025913 4.437542 5.684015 19 C 6.568944 2.343524 2.353831 4.888190 4.559243 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043532 3.876933 6.164604 4.230652 1.347521 22 C 1.724527 6.034659 10.201102 5.191397 5.931327 23 C 7.534811 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655281 11.187272 5.226531 6.621366 25 C 7.160932 5.442764 6.710482 4.051057 2.100729 26 C 4.725403 8.746099 12.493096 6.596811 7.747959 27 C 4.999160 8.086039 11.134420 4.941283 6.693553 28 C 6.103101 10.022485 13.600829 7.517490 8.758756 29 C 6.319378 9.450123 12.358978 6.109645 7.837807 30 C 6.796020 10.346619 13.547213 7.314534 8.805641 31 C 8.223776 11.738659 14.809963 8.539298 10.038653 32 H 2.778923 2.343316 6.095196 3.315828 4.137331 33 H 3.343549 3.897806 7.469434 2.611637 2.077579 34 H 3.488965 2.315684 6.363685 3.367871 2.063706 35 H 4.398046 4.966568 6.969414 2.552140 5.231634 36 H 4.790001 3.918269 5.481058 3.125801 5.219332 37 H 3.804197 4.610689 7.098956 3.866374 5.975212 38 H 5.274918 4.630848 6.430753 0.978305 2.459145 39 H 6.525036 4.506972 4.507991 2.342512 3.884446 40 H 6.963075 2.577889 2.617019 5.859825 5.261074 41 H 8.405763 5.207569 2.604227 4.775153 5.491317 42 H 5.950064 3.503092 6.177394 4.903523 2.136057 43 H 2.456568 6.848257 11.161208 6.239128 6.765515 44 H 8.094180 6.446674 7.220737 4.648735 3.142316 45 H 4.454895 8.719132 12.727377 7.094693 7.997454 46 H 4.931437 7.472127 10.216860 4.015079 6.044519 47 H 6.800513 10.877364 14.591461 8.555415 9.661746 48 H 7.142126 9.927408 12.480266 6.259411 8.138511 6 7 8 9 10 6 N 0.000000 7 N 5.097616 0.000000 8 N 6.968881 2.262831 0.000000 9 N 7.635416 10.669299 12.644724 0.000000 10 C 3.246375 3.008847 4.534630 10.413794 0.000000 11 C 2.506041 4.490839 5.985619 10.082211 1.572359 12 C 3.584282 2.447827 3.626014 10.439377 1.555465 13 C 4.696787 3.474489 4.467084 11.868539 1.542536 14 C 3.052339 5.431834 7.083933 10.150262 2.571437 15 C 1.299385 4.923785 6.531613 8.897419 2.578285 16 C 5.542024 4.366603 4.756817 12.965198 2.585050 17 C 5.535397 3.761366 4.791451 12.275859 2.560701 18 C 1.384862 6.018365 7.780202 6.883333 4.473254 19 C 6.877579 5.296712 5.320504 14.269828 3.879487 20 C 6.872972 4.795286 5.347988 13.636252 3.858543 21 C 6.062836 2.209479 1.327390 12.253509 3.631851 22 C 2.320989 6.534472 8.003328 7.794072 4.859471 23 C 7.428683 5.449845 5.573791 14.551588 4.346506 24 C 2.463624 6.712779 8.604521 5.409169 5.577998 25 C 6.407383 1.327100 1.358887 11.690056 4.164523 26 C 3.757578 7.888744 9.665967 4.843262 6.869864 27 C 2.842181 6.508739 8.582771 4.845046 5.636050 28 C 4.894900 8.737379 10.579192 3.518536 7.968337 29 C 4.230362 7.509412 9.595662 3.519805 6.928340 30 C 5.091599 8.574030 10.553408 2.596101 8.001149 31 C 6.489374 9.699627 11.681754 1.164300 9.319485 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954858 2.747149 4.171039 9.460785 2.167192 34 H 4.071733 3.319042 3.932016 11.129063 2.198840 35 H 2.832327 5.337322 7.227779 9.374565 2.850931 36 H 4.089659 5.568217 7.052710 11.118627 2.786808 37 H 3.282847 6.432806 8.040498 10.195729 3.518796 38 H 3.799951 1.948101 4.086213 9.730949 1.947663 39 H 5.317252 3.601046 5.013441 11.584359 2.724068 40 H 7.604128 6.131064 5.876712 15.103517 4.740567 41 H 7.618973 5.368588 5.931913 14.054398 4.728570 42 H 6.416611 3.239046 2.154324 12.866614 4.036924 43 H 3.364104 7.402392 8.755224 7.763299 5.881867 44 H 7.111760 2.106056 2.154017 11.840951 5.001438 45 H 4.120446 8.304427 9.924015 5.643231 7.163654 46 H 2.461983 5.772905 7.932931 5.662163 4.855635 47 H 5.860664 9.683428 11.446554 3.500691 8.946780 48 H 4.857813 7.640811 9.788748 3.503048 7.250899 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839671 4.510645 17 C 3.592561 3.657945 1.400542 3.657821 4.951368 18 C 3.694360 4.477810 5.949696 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861951 5.850855 20 C 4.768136 4.825551 2.447593 4.712803 6.204438 21 C 4.944439 2.547287 3.671458 6.174207 5.471562 22 C 3.934303 4.637342 6.241537 4.770085 2.452503 23 C 5.093025 5.108993 2.804031 5.205565 6.557885 24 C 4.961154 5.588591 7.084289 5.363758 3.597424 25 C 5.687344 3.497878 4.295853 6.630577 6.185401 26 C 6.196595 6.729463 8.383115 6.643192 4.749295 27 C 5.241692 5.833482 7.097367 5.413709 4.135548 28 C 7.390074 7.853706 9.487281 7.722984 5.998718 29 C 6.606704 7.098224 8.367932 6.690042 5.523998 30 C 7.574011 8.022306 9.488236 7.750623 6.330382 31 C 8.951042 9.343458 10.788599 9.060532 7.743704 32 H 1.093223 2.831825 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165790 2.591039 34 H 2.784536 1.089134 2.836564 4.261310 3.154244 35 H 2.175357 4.212507 3.564754 1.090609 2.761862 36 H 2.180692 4.266414 2.721804 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804940 3.775029 39 H 3.785744 3.891685 2.134469 3.675618 4.984841 40 H 5.163501 5.107404 3.433464 5.634104 6.486128 41 H 5.652866 5.732685 3.432485 5.421225 7.064194 42 H 5.135213 2.885541 3.970460 6.450123 5.657657 43 H 4.968323 5.523156 7.245994 5.806218 3.512098 44 H 6.536759 4.481815 5.098279 7.349937 7.022682 45 H 6.384661 6.909918 8.652164 6.948549 4.881205 46 H 4.589023 5.235307 6.253399 4.655129 3.727490 47 H 8.329430 8.755434 10.470514 8.697222 6.895286 48 H 7.067063 7.524683 8.613738 7.018385 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676971 6.869819 0.000000 19 C 1.387683 2.790959 8.038860 0.000000 20 C 2.762163 1.394847 8.205325 2.430285 0.000000 21 C 3.822138 4.350112 6.853285 4.589086 5.043036 22 C 6.700104 7.350911 1.374849 8.051852 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950877 7.849811 1.474353 9.306372 9.220921 25 C 4.969918 4.411344 7.278382 5.654741 5.155470 26 C 9.167198 9.211479 2.517538 10.536253 10.579040 27 C 8.151338 7.631273 2.490723 9.459233 9.007143 28 C 10.363794 10.207263 3.789965 11.726304 11.588819 29 C 9.473494 8.800978 3.772916 10.765011 10.167537 30 C 10.509283 10.031092 4.287254 11.838383 11.409881 31 C 11.856292 11.250285 5.719040 13.171497 12.620140 32 H 2.750378 3.869538 4.322497 3.982234 4.837556 33 H 4.150553 4.513096 3.648246 5.486005 5.770830 34 H 2.900303 4.132956 4.820084 4.177281 5.127372 35 H 4.573740 3.871100 4.127686 5.596064 5.022047 36 H 3.376750 3.034917 5.371947 4.162373 3.877231 37 H 4.553349 4.659777 4.313997 5.517947 5.605483 38 H 4.047756 2.927421 4.968238 5.108910 4.252194 39 H 3.356548 1.083095 6.671484 3.874008 2.149850 40 H 2.155582 3.873889 8.683684 1.082989 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746123 4.831265 7.128697 4.438573 5.401563 43 H 7.621613 8.392508 2.219208 8.961501 9.642713 44 H 5.860625 4.971403 7.982066 6.445389 5.626078 45 H 9.291730 9.603227 2.749710 10.662077 10.944134 46 H 7.391073 6.673883 2.679394 8.654949 8.038750 47 H 11.294120 11.236369 4.664230 12.664952 12.616424 48 H 9.810373 8.880584 4.639719 11.048450 10.215375 21 22 23 24 25 21 C 0.000000 22 C 6.938447 0.000000 23 C 5.125395 8.896629 0.000000 24 C 7.826146 2.545041 9.850031 0.000000 25 C 2.098229 7.726184 5.711132 7.946336 0.000000 26 C 8.876665 3.036108 11.154870 1.407039 9.068524 27 C 7.970358 3.786796 9.812061 1.406511 7.732331 28 C 9.902370 4.422360 12.261768 2.431939 9.877649 29 C 9.095836 4.971160 11.048878 2.432232 8.661796 30 C 10.008640 5.234671 12.221449 2.813070 9.698544 31 C 11.227997 6.642770 13.494423 4.244870 10.765022 32 H 4.988949 4.227917 4.856503 5.705305 6.083812 33 H 3.207185 3.877887 6.150867 4.662687 3.883663 34 H 2.656019 4.667453 5.117836 6.073778 4.152358 35 H 6.451335 4.888640 5.755913 4.936854 6.578937 36 H 6.207269 5.794781 4.347681 6.428759 6.650267 37 H 7.053627 4.630130 5.960544 5.385053 7.645922 38 H 3.705005 5.724092 5.157442 5.647240 3.173837 39 H 4.724307 7.342590 3.377074 7.482768 4.341584 40 H 5.101154 8.545384 2.165096 10.015465 6.402141 41 H 5.823401 9.489792 2.146708 9.898655 5.620597 42 H 1.080747 7.007617 5.208265 8.218574 3.157079 43 H 7.685766 1.079840 9.869349 2.952367 8.541525 44 H 3.142940 8.543731 6.313406 8.507643 1.081138 45 H 9.043082 2.738534 11.398122 2.167463 9.462391 46 H 7.363596 4.052738 8.909864 2.149940 7.019483 47 H 10.757173 5.080958 13.250849 3.414214 10.792400 48 H 9.409043 5.912271 11.200883 3.414669 8.745883 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831219 6.159124 8.101279 7.541262 8.419549 33 H 5.749992 4.961702 6.847656 6.198292 7.048152 34 H 7.108362 6.523200 8.323526 7.828327 8.649373 35 H 6.276294 4.732689 7.221627 5.922966 7.076979 36 H 7.725133 6.404237 8.789793 7.649531 8.764009 37 H 6.546775 5.587325 7.651501 6.844992 7.788734 38 H 6.977152 5.289398 7.827023 6.361547 7.565372 39 H 8.873950 7.084965 9.762135 8.162185 9.451969 40 H 11.186217 10.277468 12.425287 11.610757 12.627742 41 H 11.281985 9.555609 12.219882 10.639145 11.934072 42 H 9.201244 8.524725 10.307914 9.706959 10.545464 43 H 2.926162 4.330489 4.265357 5.333104 5.313324 44 H 9.626978 8.143207 10.322699 8.948710 10.016917 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365175 3.259986 0.000000 34 H 10.009661 2.627328 1.778500 0.000000 35 H 8.322278 3.063815 4.282743 4.771182 0.000000 36 H 10.047755 2.501522 4.734904 4.552850 1.775546 37 H 9.103250 2.479564 4.867843 4.902584 1.773849 38 H 8.730609 4.050849 2.616162 3.474964 3.507073 39 H 10.602295 4.330197 4.555172 4.593674 3.572347 40 H 13.987698 4.506189 6.160520 4.657178 6.463538 41 H 13.082085 5.816818 6.625800 6.126919 5.584658 42 H 11.811478 4.952618 3.590003 2.557001 6.883576 43 H 6.650956 5.161249 4.727504 5.458246 5.940998 44 H 10.984472 7.016906 4.779902 5.204900 7.179371 45 H 4.589696 6.865039 5.948896 7.128017 6.740694 46 H 4.605093 5.592470 4.482754 6.021805 3.874635 47 H 2.681210 8.978933 7.731504 9.160131 8.241060 48 H 2.681862 8.068063 6.689236 8.349663 6.136931 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012550 4.838577 0.000000 39 H 3.191713 4.734044 2.439374 0.000000 40 H 4.962364 6.160042 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468483 7.229115 4.533193 5.382649 4.734287 43 H 6.825680 5.584005 6.724881 8.405606 9.386882 44 H 7.340939 8.396267 3.700803 4.737995 7.227833 45 H 8.034528 6.758924 7.502983 9.377172 11.222997 46 H 5.574889 4.973830 4.384870 6.070977 9.526127 47 H 9.775101 8.565856 8.854813 10.818009 13.325721 48 H 7.895015 7.256766 6.444941 8.135529 11.952530 41 42 43 44 45 41 H 0.000000 42 H 6.271143 0.000000 43 H 10.536414 7.683511 0.000000 44 H 5.906505 4.172844 9.360541 0.000000 45 H 11.717898 9.245312 2.262606 10.103113 0.000000 46 H 8.540545 7.981740 4.803115 7.406732 4.302076 47 H 13.269273 11.115435 4.713021 11.243639 2.454193 48 H 10.583669 10.109731 6.354566 8.913549 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0472685870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1634 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3073 1970. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 2 cycles NFock= 2 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 0.000000644 -0.000002421 -0.000001724 2 9 0.000000342 -0.000002184 -0.000000561 3 9 -0.000000109 0.000000460 -0.000000102 4 8 -0.000000223 0.000001202 0.000000469 5 7 -0.000000090 -0.000000866 0.000002166 6 7 0.000000407 0.000000037 -0.000001215 7 7 -0.000000599 0.000000112 0.000003353 8 7 -0.000000560 -0.000000903 0.000004232 9 7 -0.000000266 0.000002719 -0.000000092 10 6 -0.000000074 -0.000000021 0.000000094 11 6 0.000000129 -0.000000369 -0.000001426 12 6 -0.000000061 -0.000001030 0.000001083 13 6 -0.000000086 0.000000036 -0.000000024 14 6 0.000000178 0.000000767 -0.000002321 15 6 0.000000149 -0.000000879 -0.000001217 16 6 0.000000249 -0.000000948 -0.000000321 17 6 -0.000000135 0.000001280 0.000000409 18 6 0.000000269 -0.000000787 -0.000001033 19 6 0.000000196 -0.000000893 -0.000000254 20 6 -0.000000186 0.000001452 0.000000230 21 6 0.000000034 -0.000002107 0.000003212 22 6 0.000000466 -0.000001969 -0.000001706 23 6 -0.000000034 0.000000350 -0.000000059 24 6 0.000000124 -0.000000005 -0.000000966 25 6 -0.000000334 -0.000000087 0.000003985 26 6 0.000000204 -0.000000573 -0.000001223 27 6 -0.000000113 0.000001292 -0.000000511 28 6 0.000000070 0.000000084 -0.000000915 29 6 -0.000000237 0.000002008 -0.000000329 30 6 -0.000000044 0.000001410 -0.000000487 31 6 -0.000000398 0.000002082 -0.000000192 32 1 0.000000392 -0.000001216 -0.000001663 33 1 0.000000009 -0.000001224 0.000001142 34 1 0.000000204 -0.000002157 0.000000748 35 1 0.000000048 0.000001659 -0.000001997 36 1 0.000000161 0.000001096 -0.000002332 37 1 0.000000363 0.000000513 -0.000003287 38 1 -0.000000328 0.000001142 0.000001420 39 1 -0.000000371 0.000002114 0.000000531 40 1 0.000000286 -0.000001730 -0.000000553 41 1 -0.000000389 0.000002374 0.000000455 42 1 -0.000000058 -0.000002689 0.000002895 43 1 0.000000526 -0.000002743 -0.000001800 44 1 -0.000000764 0.000000788 0.000004925 45 1 0.000000413 -0.000001596 -0.000001523 46 1 -0.000000179 0.000001774 -0.000000430 47 1 0.000000177 -0.000000374 -0.000001087 48 1 -0.000000403 0.000003019 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004925 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000044 Search for a local minimum. Step number 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 39 DE= 2.86D-11 DEPred=-3.87D-12 R=-7.40D+00 Trust test=-7.40D+00 RLast= 9.02D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00054 0.00241 0.00346 0.00449 0.00507 Eigenvalues --- 0.00747 0.00964 0.01305 0.01364 0.01472 Eigenvalues --- 0.01744 0.01768 0.01871 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02103 0.02121 0.02129 Eigenvalues --- 0.02131 0.02148 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02266 0.02389 Eigenvalues --- 0.02446 0.02518 0.02931 0.03771 0.04627 Eigenvalues --- 0.04758 0.04923 0.05393 0.05512 0.05561 Eigenvalues --- 0.05621 0.05831 0.05863 0.06529 0.07233 Eigenvalues --- 0.08004 0.08242 0.08278 0.09443 0.12395 Eigenvalues --- 0.14243 0.15268 0.15444 0.15974 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16040 0.16078 0.16122 0.16237 0.17184 Eigenvalues --- 0.18043 0.18839 0.19790 0.20432 0.21952 Eigenvalues --- 0.22322 0.22699 0.22934 0.23899 0.23910 Eigenvalues --- 0.24082 0.24442 0.24871 0.24972 0.25005 Eigenvalues --- 0.25211 0.25416 0.25768 0.26036 0.26550 Eigenvalues --- 0.26893 0.27724 0.28523 0.29415 0.30538 Eigenvalues --- 0.31173 0.31615 0.32520 0.34258 0.34425 Eigenvalues --- 0.34550 0.34642 0.34699 0.34813 0.35113 Eigenvalues --- 0.35232 0.35434 0.35456 0.35501 0.35534 Eigenvalues --- 0.35621 0.35671 0.35717 0.35937 0.36067 Eigenvalues --- 0.36111 0.40701 0.40944 0.41171 0.41849 Eigenvalues --- 0.42099 0.42654 0.43980 0.44330 0.44973 Eigenvalues --- 0.45668 0.46138 0.46472 0.46872 0.47154 Eigenvalues --- 0.47205 0.48043 0.48220 0.49534 0.50361 Eigenvalues --- 0.51291 0.53149 0.53875 0.55074 0.59447 Eigenvalues --- 0.62370 0.63152 1.25494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.60964970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.89610 0.10390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 -0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 -0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 -0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 -0.00000 -0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 -0.00000 -0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 -0.00000 0.00000 0.00000 2.50840 R14 2.56792 0.00000 -0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 -0.00000 0.00000 0.00000 2.20021 R16 2.97133 0.00000 -0.00000 0.00000 0.00000 2.97133 R17 2.93940 -0.00000 -0.00000 0.00000 0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 0.00000 0.00000 0.00000 0.00000 2.90992 R20 2.85807 0.00000 -0.00000 0.00000 0.00000 2.85807 R21 2.06589 0.00000 -0.00000 0.00000 0.00000 2.06589 R22 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 R24 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 -0.00000 -0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 -0.00000 -0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 -0.00000 0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 0.00000 0.00000 0.00000 0.00000 2.62612 R35 2.04655 0.00000 -0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 -0.00000 0.00000 0.00000 2.62429 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04232 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 -0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 -0.00000 -0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 0.00000 -0.00000 0.00000 0.00000 2.62421 R46 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R47 2.65793 -0.00000 0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 0.00000 -0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R51 2.70571 -0.00000 0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 -0.00000 0.00000 0.00000 0.00000 1.55726 A2 1.87676 0.00000 -0.00000 0.00000 0.00000 1.87676 A3 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A4 1.90635 0.00000 -0.00000 0.00000 0.00000 1.90635 A5 2.27583 -0.00000 -0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 -0.00000 0.00000 -0.00000 -0.00000 1.96332 A7 1.79246 0.00000 0.00000 0.00000 0.00000 1.79246 A8 1.79271 -0.00000 0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A11 1.93090 -0.00000 -0.00000 0.00000 0.00000 1.93090 A12 1.91942 -0.00000 -0.00000 -0.00000 -0.00000 1.91942 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94472 0.00000 0.00000 0.00000 0.00000 1.94472 A16 1.97895 0.00000 -0.00000 0.00000 0.00000 1.97895 A17 1.85203 -0.00000 -0.00000 -0.00000 -0.00000 1.85203 A18 1.91802 -0.00000 -0.00000 -0.00000 -0.00000 1.91802 A19 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A20 1.86947 0.00000 0.00000 -0.00000 -0.00000 1.86947 A21 1.95467 -0.00000 0.00000 -0.00000 -0.00000 1.95467 A22 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A23 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A24 1.89597 0.00000 -0.00000 -0.00000 -0.00000 1.89597 A25 1.94206 -0.00000 -0.00000 0.00000 0.00000 1.94206 A26 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14622 -0.00000 0.00000 -0.00000 0.00000 2.14622 A28 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A29 2.02756 0.00000 -0.00000 0.00000 0.00000 2.02756 A30 1.92710 -0.00000 -0.00000 -0.00000 -0.00000 1.92710 A31 1.93236 -0.00000 0.00000 0.00000 0.00000 1.93236 A32 1.91828 -0.00000 0.00000 -0.00000 -0.00000 1.91828 A33 1.89944 0.00000 -0.00000 0.00000 0.00000 1.89944 A34 1.89597 0.00000 -0.00000 -0.00000 -0.00000 1.89597 A35 1.88987 0.00000 -0.00000 0.00000 0.00000 1.88987 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A38 2.19728 0.00000 -0.00000 -0.00000 -0.00000 2.19728 A39 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A40 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 A41 2.16156 0.00000 -0.00000 0.00000 0.00000 2.16156 A42 2.13328 0.00000 0.00000 0.00000 0.00000 2.13328 A43 2.05839 0.00000 -0.00000 0.00000 0.00000 2.05839 A44 2.09150 -0.00000 -0.00000 -0.00000 -0.00000 2.09150 A45 1.99834 0.00000 -0.00000 0.00000 0.00000 1.99834 A46 2.07642 -0.00000 -0.00000 -0.00000 -0.00000 2.07642 A47 2.20842 0.00000 0.00000 0.00000 0.00000 2.20842 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11183 0.00000 0.00000 0.00000 0.00000 2.11183 A50 2.12480 0.00000 -0.00000 -0.00000 -0.00000 2.12480 A51 2.06774 -0.00000 0.00000 0.00000 0.00000 2.06774 A52 2.12103 0.00000 -0.00000 0.00000 0.00000 2.12103 A53 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A54 1.92966 -0.00000 0.00000 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0.00000 0.00000 0.00033 D114 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D119 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D120 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.426833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786970 2.573207 2 9 0 -3.575331 -1.121623 1.750310 3 9 0 -7.052015 -1.123901 -1.408003 4 8 0 -0.882083 0.264051 -1.287071 5 7 0 -2.113394 2.063889 0.703606 6 7 0 1.549352 -1.024315 0.243231 7 7 0 -1.792720 2.767607 -0.418304 8 7 0 -3.440401 3.816834 0.723919 9 7 0 8.659376 1.015514 -1.650505 10 6 0 -1.571358 -0.221109 -0.150470 11 6 0 -0.894225 -1.580155 0.257943 12 6 0 -1.434174 0.809632 1.006347 13 6 0 -3.057846 -0.467770 -0.480510 14 6 0 -0.816757 -2.550794 -0.934965 15 6 0 0.477709 -1.407045 0.870528 16 6 0 -3.986655 -0.901714 0.470497 17 6 0 -3.548475 -0.268652 -1.777103 18 6 0 2.663057 -0.995918 1.065849 19 6 0 -5.327245 -1.129531 0.193763 20 6 0 -4.886518 -0.483626 -2.107292 21 6 0 -3.096509 2.706229 1.364435 22 6 0 2.422523 -1.378189 2.364395 23 6 0 -5.754058 -0.910639 -1.110512 24 6 0 3.957328 -0.572019 0.501146 25 6 0 -2.619574 3.803939 -0.358971 26 6 0 5.141387 -0.598584 1.260789 27 6 0 4.022623 -0.126372 -0.831299 28 6 0 6.349940 -0.191766 0.713618 29 6 0 5.226680 0.282372 -1.389493 30 6 0 6.401928 0.253340 -0.619601 31 6 0 7.646824 0.673580 -1.188537 32 1 0 -1.536113 -2.020290 1.025666 33 1 0 -0.374386 1.022714 1.159829 34 1 0 -1.860940 0.424489 1.931415 35 1 0 -0.164972 -2.148268 -1.711222 36 1 0 -1.808818 -2.720317 -1.360379 37 1 0 -0.415476 -3.513223 -0.606377 38 1 0 -1.064909 1.222673 -1.355623 39 1 0 -2.850972 0.056619 -2.539194 40 1 0 -6.007448 -1.463963 0.967291 41 1 0 -5.254013 -0.326076 -3.114657 42 1 0 -3.517360 2.339203 2.289740 43 1 0 3.111584 -1.439241 3.193564 44 1 0 -2.622612 4.571430 -1.120423 45 1 0 5.125360 -0.944011 2.288664 46 1 0 3.113839 -0.104371 -1.420331 47 1 0 7.255475 -0.217918 1.309656 48 1 0 5.263764 0.625070 -2.417786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462818 0.000000 3 F 8.793209 4.697051 0.000000 4 O 4.669642 4.289448 6.325274 0.000000 5 N 5.155784 3.657914 6.245869 2.952684 0.000000 6 N 2.575496 5.342577 8.758996 3.148585 4.812968 7 N 6.017537 4.796530 6.616912 2.802108 1.362620 8 N 7.243452 5.045794 6.480718 4.817815 2.198676 9 N 9.385654 12.877148 15.858238 9.577902 11.076709 10 C 3.912357 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395461 2.405891 3.868339 12 C 3.743355 2.977881 6.413094 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921418 4.106454 6.413909 2.837534 5.065717 15 C 1.767276 4.157237 7.872015 3.049070 4.334635 16 C 5.266667 1.362157 3.602022 3.753188 3.515431 17 C 6.308346 3.629177 3.625256 2.762888 3.695148 18 C 2.553179 6.277083 10.025914 4.437541 5.684023 19 C 6.568947 2.343524 2.353831 4.888190 4.559245 20 C 7.449248 4.123996 2.363966 4.155392 4.699063 21 C 6.043529 3.876934 6.164604 4.230651 1.347521 22 C 1.724527 6.034664 10.201104 5.191394 5.931328 23 C 7.534813 3.602176 1.348583 5.014699 5.039174 24 C 3.998890 7.655287 11.187272 5.226531 6.621379 25 C 7.160926 5.442766 6.710485 4.051056 2.100729 26 C 4.725403 8.746106 12.493097 6.596812 7.747972 27 C 4.999159 8.086046 11.134418 4.941286 6.693570 28 C 6.103101 10.022493 13.600829 7.517492 8.758773 29 C 6.319378 9.450130 12.358976 6.109649 7.837828 30 C 6.796020 10.346627 13.547212 7.314537 8.805661 31 C 8.223776 11.738668 14.809962 8.539302 10.038676 32 H 2.778923 2.343314 6.095197 3.315829 4.137329 33 H 3.343541 3.897807 7.469434 2.611637 2.077579 34 H 3.488963 2.315685 6.363685 3.367871 2.063706 35 H 4.398048 4.966564 6.969407 2.552143 5.231635 36 H 4.790003 3.918262 5.481051 3.125806 5.219332 37 H 3.804200 4.610684 7.098952 3.866376 5.975213 38 H 5.274913 4.630849 6.430754 0.978305 2.459144 39 H 6.525035 4.506972 4.507991 2.342512 3.884444 40 H 6.963079 2.577889 2.617019 5.859825 5.261077 41 H 8.405764 5.207569 2.604228 4.775154 5.491316 42 H 5.950063 3.503093 6.177392 4.903521 2.136057 43 H 2.456568 6.848262 11.161210 6.239124 6.765516 44 H 8.094173 6.446676 7.220741 4.648735 3.142316 45 H 4.454895 8.719139 12.727379 7.094692 7.997463 46 H 4.931437 7.472133 10.216858 4.015083 6.044537 47 H 6.800513 10.877372 14.591462 8.555416 9.661762 48 H 7.142126 9.927415 12.480263 6.259416 8.138535 6 7 8 9 10 6 N 0.000000 7 N 5.097622 0.000000 8 N 6.968889 2.262831 0.000000 9 N 7.635416 10.669323 12.644757 0.000000 10 C 3.246378 3.008847 4.534629 10.413801 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572360 12 C 3.584290 2.447826 3.626014 10.439397 1.555465 13 C 4.696788 3.474490 4.467083 11.868543 1.542536 14 C 3.052337 5.431835 7.083932 10.150254 2.571437 15 C 1.299385 4.923785 6.531615 8.897419 2.578285 16 C 5.542026 4.366605 4.756818 12.965203 2.585050 17 C 5.535397 3.761366 4.791449 12.275859 2.560700 18 C 1.384862 6.018369 7.780211 6.883333 4.473256 19 C 6.877580 5.296715 5.320505 14.269832 3.879487 20 C 6.872971 4.795287 5.347987 13.636250 3.858543 21 C 6.062845 2.209478 1.327390 12.253539 3.631850 22 C 2.320988 6.534470 8.003330 7.794072 4.859471 23 C 7.428683 5.449848 5.573791 14.551588 4.346506 24 C 2.463623 6.712789 8.604537 5.409169 5.578002 25 C 6.407389 1.327099 1.358887 11.690085 4.164522 26 C 3.757577 7.888754 9.665983 4.843262 6.869868 27 C 2.842180 6.508755 8.582791 4.845046 5.636056 28 C 4.894900 8.737393 10.579213 3.518536 7.968341 29 C 4.230362 7.509432 9.595687 3.519804 6.928347 30 C 5.091599 8.574049 10.553434 2.596101 8.001154 31 C 6.489373 9.699649 11.681784 1.164300 9.319491 32 H 3.335306 5.007480 6.147307 10.969320 2.149788 33 H 2.954869 2.747149 4.171039 9.460808 2.167192 34 H 4.071743 3.319041 3.932016 11.129083 2.198840 35 H 2.832325 5.337324 7.227779 9.374557 2.850931 36 H 4.089657 5.568220 7.052708 11.118619 2.786809 37 H 3.282842 6.432807 8.040497 10.195715 3.518796 38 H 3.799954 1.948101 4.086212 9.730960 1.947663 39 H 5.317251 3.601045 5.013437 11.584358 2.724068 40 H 7.604129 6.131068 5.876715 15.103522 4.740567 41 H 7.618972 5.368589 5.931910 14.054394 4.728570 42 H 6.416621 3.239046 2.154324 12.866646 4.036923 43 H 3.364104 7.402389 8.755226 7.763299 5.881866 44 H 7.111765 2.106056 2.154017 11.840979 5.001438 45 H 4.120446 8.304433 9.924027 5.643231 7.163657 46 H 2.461982 5.772923 7.932951 5.662163 4.855641 47 H 5.860664 9.683442 11.446575 3.500691 8.946785 48 H 4.857812 7.640835 9.788777 3.503048 7.250905 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093218 0.000000 15 C 1.512425 2.930427 3.899704 2.498722 0.000000 16 C 3.173103 3.119455 1.398359 3.839667 4.510646 17 C 3.592561 3.657944 1.400542 3.657820 4.951368 18 C 3.694360 4.477818 5.949697 4.304649 2.232245 19 C 4.456327 4.424550 2.458199 4.861946 5.850856 20 C 4.768136 4.825551 2.447593 4.712801 6.204438 21 C 4.944438 2.547286 3.671456 6.174205 5.471564 22 C 3.934303 4.637344 6.241537 4.770085 2.452503 23 C 5.093024 5.108994 2.804031 5.205561 6.557885 24 C 4.961154 5.588603 7.084292 5.363754 3.597424 25 C 5.687344 3.497877 4.295854 6.630577 6.185401 26 C 6.196595 6.729474 8.383118 6.643188 4.749295 27 C 5.241691 5.833497 7.097370 5.413703 4.135547 28 C 7.390073 7.853720 9.487284 7.722978 5.998718 29 C 6.606703 7.098242 8.367935 6.690035 5.523998 30 C 7.574011 8.022323 9.488239 7.750616 6.330382 31 C 8.951041 9.343477 10.788603 9.060524 7.743704 32 H 1.093223 2.831823 2.644722 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165792 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154247 35 H 2.175357 4.212509 3.564751 1.090609 2.761863 36 H 2.180692 4.266414 2.721802 1.092657 3.453960 37 H 2.170946 4.725008 4.033949 1.093282 2.723053 38 H 3.238606 2.426080 2.755943 3.804942 3.775028 39 H 3.785745 3.891684 2.134469 3.675620 4.984840 40 H 5.163499 5.107405 3.433464 5.634097 6.486129 41 H 5.652866 5.732685 3.432485 5.421224 7.064194 42 H 5.135212 2.885541 3.970458 6.450120 5.657660 43 H 4.968323 5.523157 7.245995 5.806218 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384662 6.909926 8.652167 6.948546 4.881205 46 H 4.589022 5.235322 6.253401 4.655122 3.727489 47 H 8.329430 8.755448 10.470517 8.697217 6.895286 48 H 7.067063 7.524701 8.613741 7.018377 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676974 6.869819 0.000000 19 C 1.387683 2.790959 8.038862 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350109 6.853294 4.589087 5.043034 22 C 6.700107 7.350910 1.374849 8.051855 8.615004 23 C 2.371367 2.391879 8.694345 1.389682 1.388717 24 C 7.950881 7.849810 1.474353 9.306374 9.220920 25 C 4.969920 4.411343 7.278387 5.654744 5.155470 26 C 9.167203 9.211479 2.517538 10.536257 10.579039 27 C 8.151341 7.631272 2.490723 9.459235 9.007141 28 C 10.363799 10.207263 3.789965 11.726308 11.588818 29 C 9.473498 8.800978 3.772916 10.765013 10.167535 30 C 10.509287 10.031092 4.287254 11.838387 11.409880 31 C 11.856297 11.250285 5.719039 13.171500 12.620138 32 H 2.750378 3.869541 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648255 5.486006 5.770830 34 H 2.900303 4.132955 4.820094 4.177282 5.127372 35 H 4.573735 3.871096 4.127685 5.596057 5.022042 36 H 3.376743 3.034917 5.371946 4.162365 3.877229 37 H 4.553345 4.659777 4.313993 5.517942 5.605481 38 H 4.047757 2.927421 4.968238 5.108911 4.252194 39 H 3.356548 1.083095 6.671482 3.874008 2.149849 40 H 2.155582 3.873889 8.683688 1.082990 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831261 7.128709 4.438572 5.401559 43 H 7.621616 8.392508 2.219208 8.961504 9.642713 44 H 5.860627 4.971402 7.982070 6.445393 5.626079 45 H 9.291734 9.603227 2.749710 10.662081 10.944134 46 H 7.391076 6.673882 2.679394 8.654950 8.038748 47 H 11.294125 11.236369 4.664229 12.664956 12.616423 48 H 9.810377 8.880584 4.639719 11.048452 10.215373 21 22 23 24 25 21 C 0.000000 22 C 6.938451 0.000000 23 C 5.125394 8.896631 0.000000 24 C 7.826161 2.545041 9.850031 0.000000 25 C 2.098229 7.726183 5.711134 7.946348 0.000000 26 C 8.876681 3.036108 11.154872 1.407039 9.068536 27 C 7.970378 3.786796 9.812060 1.406511 7.732349 28 C 9.902391 4.422360 12.261769 2.431939 9.877666 29 C 9.095861 4.971160 11.048878 2.432232 8.661819 30 C 10.008665 5.234671 12.221450 2.813069 9.698566 31 C 11.228024 6.642770 13.494423 4.244870 10.765047 32 H 4.988946 4.227918 4.856504 5.705305 6.083811 33 H 3.207186 3.877887 6.150867 4.662701 3.883663 34 H 2.656019 4.667459 5.117836 6.073791 4.152358 35 H 6.451335 4.888640 5.755906 4.936850 6.578938 36 H 6.207267 5.794781 4.347675 6.428756 6.650268 37 H 7.053625 4.630129 5.960541 5.385045 7.645922 38 H 3.705004 5.724088 5.157443 5.647245 3.173836 39 H 4.724304 7.342588 3.377074 7.482767 4.341581 40 H 5.101156 8.545388 2.165096 10.015469 6.402145 41 H 5.823398 9.489792 2.146708 9.898652 5.620596 42 H 1.080747 7.007623 5.208263 8.218592 3.157079 43 H 7.685770 1.079840 9.869351 2.952367 8.541523 44 H 3.142940 8.543729 6.313409 8.507654 1.081138 45 H 9.043096 2.738535 11.398124 2.167463 9.462399 46 H 7.363615 4.052737 8.909863 2.149940 7.019501 47 H 10.757194 5.080958 13.250850 3.414213 10.792417 48 H 9.409070 5.912271 11.200882 3.414669 8.745910 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831218 6.159123 8.101278 7.541261 8.419548 33 H 5.750005 4.961721 6.847673 6.198313 7.048173 34 H 7.108376 6.523216 8.323542 7.828345 8.649391 35 H 6.276290 4.732682 7.221622 5.922958 7.076972 36 H 7.725130 6.404232 8.789788 7.649525 8.764003 37 H 6.546767 5.587314 7.651491 6.844980 7.788721 38 H 6.977155 5.289407 7.827028 6.361556 7.565381 39 H 8.873948 7.084963 9.762134 8.162183 9.451968 40 H 11.186221 10.277471 12.425292 11.610760 12.627746 41 H 11.281983 9.555605 12.219879 10.639141 11.934069 42 H 9.201263 8.524746 10.307938 9.706985 10.545491 43 H 2.926162 4.330489 4.265357 5.333104 5.313325 44 H 9.626989 8.143224 10.322715 8.948732 10.016939 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397587 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365197 3.259982 0.000000 34 H 10.009681 2.627325 1.778499 0.000000 35 H 8.322270 3.063815 4.282746 4.771183 0.000000 36 H 10.047748 2.501522 4.734905 4.552848 1.775546 37 H 9.103237 2.479565 4.867844 4.902584 1.773849 38 H 8.730619 4.050849 2.616162 3.474965 3.507075 39 H 10.602293 4.330199 4.555172 4.593673 3.572346 40 H 13.987702 4.506189 6.160521 4.657178 6.463531 41 H 13.082081 5.816821 6.625800 6.126918 5.584653 42 H 11.811508 4.952616 3.590004 2.557001 6.883575 43 H 6.650956 5.161249 4.727503 5.458251 5.940999 44 H 10.984498 7.016905 4.779902 5.204900 7.179372 45 H 4.589696 6.865039 5.948905 7.128029 6.740692 46 H 4.605093 5.592469 4.482774 6.021820 3.874627 47 H 2.681210 8.978932 7.731520 9.160148 8.241055 48 H 2.681862 8.068062 6.689259 8.349682 6.136922 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012554 4.838579 0.000000 39 H 3.191717 4.734046 2.439373 0.000000 40 H 4.962355 6.160036 6.086266 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468479 7.229113 4.533192 5.382645 4.734287 43 H 6.825680 5.584005 6.724878 8.405604 9.386887 44 H 7.340941 8.396268 3.700802 4.737993 7.227837 45 H 8.034526 6.758919 7.502984 9.377171 11.223002 46 H 5.574884 4.973818 4.384879 6.070975 9.526128 47 H 9.775096 8.565846 8.854818 10.818008 13.325726 48 H 7.895008 7.256752 6.444953 8.135528 11.952532 41 42 43 44 45 41 H 0.000000 42 H 6.271139 0.000000 43 H 10.536413 7.683518 0.000000 44 H 5.906506 4.172844 9.360538 0.000000 45 H 11.717896 9.245328 2.262607 10.103120 0.000000 46 H 8.540541 7.981760 4.803115 7.406750 4.302075 47 H 13.269271 11.115459 4.713022 11.243654 2.454193 48 H 10.583664 10.109758 6.354566 8.913576 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621901 0.0589816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0469236762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1350 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3565. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3400 455. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 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 0.000000459 -0.000002457 -0.000001795 2 9 0.000000370 -0.000002180 -0.000000510 3 9 -0.000000016 0.000000484 -0.000000078 4 8 -0.000000227 0.000001061 0.000000442 5 7 -0.000000288 -0.000001020 0.000002580 6 7 -0.000000159 -0.000000176 -0.000000991 7 7 -0.000000254 0.000000230 0.000002793 8 7 -0.000000241 -0.000001392 0.000004327 9 7 -0.000000467 0.000002672 0.000000003 10 6 0.000000085 -0.000000149 0.000000106 11 6 0.000000289 -0.000000335 -0.000001249 12 6 0.000000080 -0.000001318 0.000001048 13 6 0.000000052 0.000000124 0.000000039 14 6 0.000000219 0.000000829 -0.000002299 15 6 0.000000462 -0.000000734 -0.000001526 16 6 0.000000103 -0.000001009 -0.000000180 17 6 -0.000000283 0.000001284 0.000000183 18 6 0.000000240 -0.000000656 -0.000001433 19 6 0.000000083 -0.000000868 -0.000000399 20 6 -0.000000284 0.000001411 0.000000287 21 6 -0.000000322 -0.000001491 0.000003132 22 6 0.000000450 -0.000002085 -0.000001430 23 6 0.000000008 0.000000357 -0.000000028 24 6 0.000000144 0.000000000 -0.000001027 25 6 -0.000000721 0.000000114 0.000004272 26 6 0.000000288 -0.000000601 -0.000001127 27 6 -0.000000084 0.000001348 -0.000000657 28 6 0.000000116 0.000000110 -0.000000975 29 6 -0.000000186 0.000001995 -0.000000265 30 6 -0.000000170 0.000001416 -0.000000531 31 6 -0.000000133 0.000002154 -0.000000305 32 1 0.000000382 -0.000001220 -0.000001702 33 1 0.000000017 -0.000001161 0.000001148 34 1 0.000000168 -0.000002136 0.000000751 35 1 0.000000024 0.000001633 -0.000001976 36 1 0.000000151 0.000001087 -0.000002341 37 1 0.000000345 0.000000552 -0.000003309 38 1 -0.000000342 0.000001225 0.000001444 39 1 -0.000000318 0.000002118 0.000000511 40 1 0.000000326 -0.000001713 -0.000000556 41 1 -0.000000371 0.000002375 0.000000469 42 1 0.000000037 -0.000002689 0.000002784 43 1 0.000000686 -0.000002735 -0.000001636 44 1 -0.000000720 0.000000734 0.000004904 45 1 0.000000398 -0.000001615 -0.000001466 46 1 -0.000000184 0.000001772 -0.000000407 47 1 0.000000204 -0.000000375 -0.000001052 48 1 -0.000000415 0.000003025 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004904 RMS 0.000001350 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 0.000000045 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 40 DE= 4.55D-12 DEPred=-2.43D-12 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00241 0.00296 0.00449 0.00504 Eigenvalues --- 0.00746 0.00962 0.01299 0.01366 0.01473 Eigenvalues --- 0.01745 0.01786 0.01878 0.01999 0.02018 Eigenvalues --- 0.02081 0.02088 0.02105 0.02122 0.02129 Eigenvalues --- 0.02131 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02387 Eigenvalues --- 0.02446 0.02513 0.02930 0.03765 0.04642 Eigenvalues --- 0.04787 0.04936 0.05395 0.05512 0.05568 Eigenvalues --- 0.05621 0.05834 0.05863 0.06524 0.07245 Eigenvalues --- 0.08003 0.08269 0.08279 0.09439 0.12441 Eigenvalues --- 0.14252 0.15317 0.15503 0.15976 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16034 0.16084 0.16117 0.16234 0.17180 Eigenvalues --- 0.18044 0.18939 0.19803 0.20418 0.21957 Eigenvalues --- 0.22335 0.22702 0.23024 0.23908 0.23941 Eigenvalues --- 0.24085 0.24442 0.24860 0.24957 0.25002 Eigenvalues --- 0.25201 0.25415 0.25765 0.26043 0.26555 Eigenvalues --- 0.26840 0.27771 0.28547 0.29396 0.30599 Eigenvalues --- 0.31246 0.31682 0.32608 0.34282 0.34426 Eigenvalues --- 0.34550 0.34648 0.34701 0.34824 0.35123 Eigenvalues --- 0.35217 0.35434 0.35455 0.35518 0.35535 Eigenvalues --- 0.35620 0.35670 0.35714 0.35933 0.36095 Eigenvalues --- 0.36110 0.40726 0.41000 0.41166 0.41837 Eigenvalues --- 0.42106 0.42669 0.43985 0.44288 0.44961 Eigenvalues --- 0.45650 0.46140 0.46526 0.46831 0.47151 Eigenvalues --- 0.47215 0.48074 0.48375 0.49487 0.50645 Eigenvalues --- 0.51267 0.53161 0.53814 0.55090 0.59458 Eigenvalues --- 0.62514 0.63257 1.25633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.48602300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.84992459D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 -0.00000 0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 -0.00000 0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 -0.00000 0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R25 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R26 2.06095 -0.00000 0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R28 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 0.00000 0.00000 0.00000 0.00000 2.59809 R33 2.78612 0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 -0.00000 0.00000 -0.00000 -0.00000 2.62612 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65892 0.00000 0.00000 0.00000 0.00000 2.65892 R41 2.65792 0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R44 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R45 2.62421 -0.00000 0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 -0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R49 2.65558 -0.00000 0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 0.00000 0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 -0.00000 0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A4 1.90635 -0.00000 0.00000 -0.00000 -0.00000 1.90635 A5 2.27583 -0.00000 0.00000 0.00000 0.00000 2.27583 A6 1.96332 0.00000 0.00000 0.00000 0.00000 1.96332 A7 1.79246 -0.00000 0.00000 -0.00000 -0.00000 1.79246 A8 1.79271 0.00000 0.00000 0.00000 0.00000 1.79271 A9 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A11 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94472 -0.00000 0.00000 -0.00000 -0.00000 1.94472 A16 1.97895 -0.00000 0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 0.00000 0.00000 0.00000 0.00000 1.85203 A18 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A19 1.89630 -0.00000 0.00000 0.00000 0.00000 1.89630 A20 1.86947 0.00000 0.00000 0.00000 0.00000 1.86947 A21 1.95467 0.00000 0.00000 0.00000 0.00000 1.95467 A22 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A23 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A24 1.89597 -0.00000 0.00000 0.00000 0.00000 1.89597 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14622 0.00000 0.00000 0.00000 0.00000 2.14622 A28 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A29 2.02756 -0.00000 0.00000 0.00000 0.00000 2.02756 A30 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A31 1.93236 0.00000 0.00000 -0.00000 -0.00000 1.93236 A32 1.91828 0.00000 0.00000 0.00000 0.00000 1.91828 A33 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A34 1.89597 -0.00000 0.00000 0.00000 0.00000 1.89597 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10671 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A38 2.19728 -0.00000 0.00000 0.00000 0.00000 2.19728 A39 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A40 2.04045 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2.10449 A59 2.25148 0.00000 0.00000 -0.00000 -0.00000 2.25148 A60 2.06887 -0.00000 0.00000 -0.00000 -0.00000 2.06887 A61 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A62 2.12966 0.00000 0.00000 0.00000 0.00000 2.12966 A63 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A64 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A65 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A66 2.00357 0.00000 0.00000 -0.00000 -0.00000 2.00357 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15655 0.00000 0.00000 0.00000 0.00000 2.15655 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A71 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A72 2.11100 -0.00000 0.00000 -0.00000 -0.00000 2.11100 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07446 A74 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A75 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A76 2.09842 -0.00000 0.00000 -0.00000 -0.00000 2.09842 A77 2.09182 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00289 D104 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D105 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D106 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D107 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D108 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D109 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D110 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D111 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D112 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D113 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D114 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D119 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D120 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.681751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760206 -1.786985 2.573203 2 9 0 -3.575329 -1.121617 1.750314 3 9 0 -7.052021 -1.123887 -1.407992 4 8 0 -0.882084 0.264040 -1.287078 5 7 0 -2.113383 2.063886 0.703600 6 7 0 1.549349 -1.024322 0.243229 7 7 0 -1.792711 2.767601 -0.418313 8 7 0 -3.440383 3.816837 0.723916 9 7 0 8.659368 1.015540 -1.650493 10 6 0 -1.571357 -0.221116 -0.150473 11 6 0 -0.894227 -1.580162 0.257940 12 6 0 -1.434167 0.809627 1.006342 13 6 0 -3.057847 -0.467772 -0.480510 14 6 0 -0.816762 -2.550802 -0.934968 15 6 0 0.477707 -1.407055 0.870525 16 6 0 -3.986655 -0.901710 0.470501 17 6 0 -3.548478 -0.268655 -1.777102 18 6 0 2.663054 -0.995925 1.065847 19 6 0 -5.327247 -1.129522 0.193770 20 6 0 -4.886523 -0.483624 -2.107287 21 6 0 -3.096493 2.706232 1.364433 22 6 0 2.422521 -1.378200 2.364392 23 6 0 -5.754062 -0.910631 -1.110504 24 6 0 3.957324 -0.572020 0.501146 25 6 0 -2.619561 3.803937 -0.358978 26 6 0 5.141383 -0.598581 1.260791 27 6 0 4.022620 -0.126371 -0.831298 28 6 0 6.349934 -0.191756 0.713623 29 6 0 5.226676 0.282380 -1.389489 30 6 0 6.401923 0.253353 -0.619595 31 6 0 7.646817 0.673600 -1.188528 32 1 0 -1.536116 -2.020296 1.025663 33 1 0 -0.374378 1.022707 1.159820 34 1 0 -1.860931 0.424487 1.931411 35 1 0 -0.164975 -2.148277 -1.711225 36 1 0 -1.808823 -2.720322 -1.360382 37 1 0 -0.415483 -3.513232 -0.606380 38 1 0 -1.064906 1.222662 -1.355630 39 1 0 -2.850975 0.056611 -2.539195 40 1 0 -6.007450 -1.463948 0.967301 41 1 0 -5.254020 -0.326075 -3.114652 42 1 0 -3.517342 2.339209 2.289740 43 1 0 3.111582 -1.439253 3.193561 44 1 0 -2.622599 4.571426 -1.120431 45 1 0 5.125355 -0.944008 2.288666 46 1 0 3.113837 -0.104373 -1.420332 47 1 0 7.255469 -0.217904 1.309662 48 1 0 5.263760 0.625080 -2.417782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462816 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669645 4.289448 6.325274 0.000000 5 N 5.155787 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342574 8.758996 3.148584 4.812960 7 N 6.017541 4.796529 6.616909 2.802109 1.362620 8 N 7.243454 5.045794 6.480719 4.817816 2.198676 9 N 9.385654 12.877140 15.858237 9.577897 11.076685 10 C 3.912358 2.905134 5.695088 1.415041 2.498894 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743357 2.977881 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921417 4.106459 6.413914 2.837531 5.065717 15 C 1.767276 4.157236 7.872016 3.049072 4.334634 16 C 5.266665 1.362157 3.602022 3.753188 3.515430 17 C 6.308346 3.629177 3.625256 2.762887 3.695149 18 C 2.553180 6.277079 10.025913 4.437540 5.684014 19 C 6.568946 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155391 4.699063 21 C 6.043530 3.876934 6.164605 4.230652 1.347521 22 C 1.724527 6.034660 10.201102 5.191396 5.931325 23 C 7.534811 3.602176 1.348583 5.014698 5.039173 24 C 3.998890 7.655282 11.187272 5.226529 6.621366 25 C 7.160930 5.442765 6.710483 4.051057 2.100729 26 C 4.725403 8.746100 12.493096 6.596809 7.747956 27 C 4.999160 8.086041 11.134419 4.941283 6.693555 28 C 6.103101 10.022486 13.600828 7.517488 8.758754 29 C 6.319379 9.450125 12.358977 6.109645 7.837809 30 C 6.796020 10.346621 13.547212 7.314533 8.805641 31 C 8.223776 11.738661 14.809961 8.539297 10.038653 32 H 2.778923 2.343316 6.095197 3.315828 4.137331 33 H 3.343545 3.897807 7.469434 2.611637 2.077579 34 H 3.488964 2.315684 6.363685 3.367871 2.063706 35 H 4.398047 4.966568 6.969413 2.552140 5.231634 36 H 4.790002 3.918268 5.481058 3.125802 5.219332 37 H 3.804198 4.610689 7.098956 3.866374 5.975213 38 H 5.274916 4.630849 6.430753 0.978305 2.459144 39 H 6.525035 4.506972 4.507991 2.342511 3.884445 40 H 6.963077 2.577889 2.617019 5.859824 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491317 42 H 5.950062 3.503093 6.177395 4.903523 2.136057 43 H 2.456568 6.848258 11.161208 6.239126 6.765512 44 H 8.094177 6.446675 7.220738 4.648736 3.142316 45 H 4.454895 8.719132 12.727376 7.094691 7.997449 46 H 4.931437 7.472130 10.216860 4.015080 6.044523 47 H 6.800513 10.877364 14.591460 8.555413 9.661742 48 H 7.142127 9.927410 12.480265 6.259411 8.138515 6 7 8 9 10 6 N 0.000000 7 N 5.097616 0.000000 8 N 6.968881 2.262831 0.000000 9 N 7.635417 10.669299 12.644724 0.000000 10 C 3.246375 3.008847 4.534630 10.413794 0.000000 11 C 2.506041 4.490839 5.985619 10.082211 1.572359 12 C 3.584283 2.447827 3.626014 10.439378 1.555465 13 C 4.696787 3.474490 4.467085 11.868538 1.542536 14 C 3.052339 5.431834 7.083933 10.150262 2.571436 15 C 1.299385 4.923785 6.531613 8.897419 2.578285 16 C 5.542025 4.366603 4.756818 12.965198 2.585050 17 C 5.535396 3.761366 4.791452 12.275858 2.560701 18 C 1.384862 6.018363 7.780201 6.883333 4.473253 19 C 6.877579 5.296712 5.320505 14.269828 3.879487 20 C 6.872971 4.795286 5.347989 13.636250 3.858543 21 C 6.062837 2.209479 1.327390 12.253509 3.631851 22 C 2.320989 6.534469 8.003325 7.794072 4.859470 23 C 7.428683 5.449846 5.573792 14.551587 4.346506 24 C 2.463624 6.712778 8.604520 5.409169 5.577998 25 C 6.407383 1.327100 1.358887 11.690055 4.164523 26 C 3.757578 7.888740 9.665963 4.843262 6.869863 27 C 2.842181 6.508741 8.582772 4.845046 5.636051 28 C 4.894900 8.737376 10.579188 3.518536 7.968336 29 C 4.230363 7.509413 9.595664 3.519804 6.928341 30 C 5.091599 8.574029 10.553407 2.596101 8.001148 31 C 6.489374 9.699626 11.681754 1.164300 9.319485 32 H 3.335306 5.007481 6.147309 10.969321 2.149788 33 H 2.954859 2.747149 4.171039 9.460786 2.167192 34 H 4.071734 3.319042 3.932016 11.129064 2.198840 35 H 2.832327 5.337322 7.227779 9.374564 2.850931 36 H 4.089659 5.568218 7.052711 11.118627 2.786808 37 H 3.282846 6.432806 8.040498 10.195729 3.518796 38 H 3.799950 1.948101 4.086213 9.730948 1.947663 39 H 5.317251 3.601046 5.013441 11.584357 2.724068 40 H 7.604128 6.131065 5.876713 15.103518 4.740567 41 H 7.618972 5.368588 5.931913 14.054396 4.728570 42 H 6.416612 3.239046 2.154324 12.866615 4.036925 43 H 3.364104 7.402388 8.755220 7.763298 5.881865 44 H 7.111760 2.106056 2.154017 11.840949 5.001439 45 H 4.120446 8.304421 9.924008 5.643231 7.163652 46 H 2.461983 5.772910 7.932936 5.662163 4.855637 47 H 5.860665 9.683424 11.446548 3.500691 8.946779 48 H 4.857813 7.640815 9.788752 3.503048 7.250900 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929676 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839671 4.510646 17 C 3.592561 3.657944 1.400542 3.657822 4.951368 18 C 3.694360 4.477809 5.949695 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861951 5.850856 20 C 4.768136 4.825551 2.447593 4.712803 6.204438 21 C 4.944439 2.547286 3.671458 6.174207 5.471562 22 C 3.934303 4.637340 6.241536 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205565 6.557885 24 C 4.961154 5.588591 7.084289 5.363758 3.597424 25 C 5.687345 3.497878 4.295854 6.630578 6.185401 26 C 6.196596 6.729461 8.383114 6.643193 4.749295 27 C 5.241692 5.833484 7.097367 5.413708 4.135548 28 C 7.390074 7.853705 9.487280 7.722984 5.998718 29 C 6.606704 7.098226 8.367932 6.690041 5.523998 30 C 7.574011 8.022307 9.488235 7.750623 6.330382 31 C 8.951042 9.343459 10.788598 9.060531 7.743704 32 H 1.093223 2.831825 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165790 2.591039 34 H 2.784536 1.089134 2.836564 4.261310 3.154244 35 H 2.175356 4.212507 3.564753 1.090609 2.761862 36 H 2.180692 4.266414 2.721804 1.092657 3.453959 37 H 2.170946 4.725008 4.033951 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804940 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984840 40 H 5.163501 5.107405 3.433464 5.634103 6.486129 41 H 5.652867 5.732685 3.432485 5.421226 7.064194 42 H 5.135213 2.885541 3.970461 6.450123 5.657657 43 H 4.968323 5.523154 7.245994 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384662 6.909914 8.652163 6.948550 4.881205 46 H 4.589023 5.235311 6.253400 4.655126 3.727490 47 H 8.329431 8.755432 10.470513 8.697223 6.895286 48 H 7.067063 7.524686 8.613738 7.018383 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676971 6.869818 0.000000 19 C 1.387683 2.790959 8.038860 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822139 4.350112 6.853284 4.589087 5.043037 22 C 6.700105 7.350910 1.374849 8.051853 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950877 7.849809 1.474353 9.306372 9.220920 25 C 4.969919 4.411345 7.278380 5.654743 5.155471 26 C 9.167198 9.211477 2.517538 10.536254 10.579038 27 C 8.151339 7.631272 2.490723 9.459233 9.007142 28 C 10.363794 10.207261 3.789965 11.726304 11.588817 29 C 9.473494 8.800977 3.772916 10.765011 10.167535 30 C 10.509283 10.031091 4.287254 11.838384 11.409880 31 C 11.856292 11.250284 5.719040 13.171497 12.620138 32 H 2.750379 3.869539 4.322497 3.982235 4.837557 33 H 4.150553 4.513096 3.648245 5.486005 5.770830 34 H 2.900303 4.132955 4.820084 4.177282 5.127372 35 H 4.573740 3.871099 4.127686 5.596063 5.022046 36 H 3.376749 3.034918 5.371947 4.162372 3.877231 37 H 4.553349 4.659777 4.313997 5.517947 5.605483 38 H 4.047756 2.927421 4.968236 5.108910 4.252194 39 H 3.356548 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683685 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746124 4.831265 7.128697 4.438574 5.401563 43 H 7.621613 8.392508 2.219208 8.961502 9.642712 44 H 5.860626 4.971403 7.982064 6.445390 5.626079 45 H 9.291730 9.603225 2.749710 10.662077 10.944133 46 H 7.391074 6.673883 2.679394 8.654950 8.038749 47 H 11.294120 11.236367 4.664230 12.664952 12.616422 48 H 9.810374 8.880583 4.639719 11.048450 10.215374 21 22 23 24 25 21 C 0.000000 22 C 6.938445 0.000000 23 C 5.125395 8.896630 0.000000 24 C 7.826145 2.545041 9.850030 0.000000 25 C 2.098229 7.726181 5.711133 7.946335 0.000000 26 C 8.876662 3.036108 11.154870 1.407039 9.068520 27 C 7.970360 3.786796 9.812060 1.406511 7.732333 28 C 9.902367 4.422360 12.261767 2.431939 9.877645 29 C 9.095839 4.971160 11.048878 2.432232 8.661797 30 C 10.008640 5.234671 12.221448 2.813070 9.698543 31 C 11.227997 6.642770 13.494422 4.244870 10.765021 32 H 4.988949 4.227918 4.856504 5.705306 6.083812 33 H 3.207185 3.877884 6.150867 4.662687 3.883663 34 H 2.656019 4.667453 5.117836 6.073779 4.152358 35 H 6.451335 4.888640 5.755912 4.936854 6.578937 36 H 6.207270 5.794782 4.347681 6.428759 6.650268 37 H 7.053627 4.630131 5.960545 5.385052 7.645922 38 H 3.705005 5.724089 5.157442 5.647239 3.173837 39 H 4.724307 7.342588 3.377074 7.482766 4.341584 40 H 5.101155 8.545385 2.165096 10.015466 6.402142 41 H 5.823401 9.489792 2.146708 9.898653 5.620597 42 H 1.080747 7.007615 5.208266 8.218574 3.157079 43 H 7.685763 1.079840 9.869349 2.952367 8.541520 44 H 3.142940 8.543728 6.313407 8.507641 1.081138 45 H 9.043077 2.738534 11.398121 2.167463 9.462384 46 H 7.363600 4.052738 8.909864 2.149940 7.019487 47 H 10.757169 5.080958 13.250848 3.414214 10.792394 48 H 9.409047 5.912272 11.200883 3.414669 8.745887 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831219 6.159124 8.101279 7.541262 8.419549 33 H 5.749989 4.961705 6.847655 6.198295 7.048153 34 H 7.108361 6.523203 8.323525 7.828330 8.649374 35 H 6.276294 4.732687 7.221628 5.922964 7.076979 36 H 7.725134 6.404236 8.789793 7.649530 8.764009 37 H 6.546776 5.587323 7.651502 6.844990 7.788733 38 H 6.977149 5.289399 7.827020 6.361547 7.565371 39 H 8.873948 7.084963 9.762133 8.162183 9.451967 40 H 11.186217 10.277469 12.425287 11.610758 12.627742 41 H 11.281983 9.555607 12.219880 10.639143 11.934070 42 H 9.201242 8.524728 10.307913 9.706962 10.545465 43 H 2.926161 4.330489 4.265357 5.333104 5.313324 44 H 9.626973 8.143208 10.322694 8.948711 10.016915 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365176 3.259985 0.000000 34 H 10.009663 2.627327 1.778500 0.000000 35 H 8.322277 3.063815 4.282743 4.771182 0.000000 36 H 10.047755 2.501522 4.734904 4.552849 1.775546 37 H 9.103249 2.479564 4.867843 4.902584 1.773849 38 H 8.730608 4.050849 2.616162 3.474964 3.507072 39 H 10.602293 4.330197 4.555172 4.593673 3.572347 40 H 13.987698 4.506190 6.160521 4.657178 6.463537 41 H 13.082082 5.816820 6.625800 6.126919 5.584657 42 H 11.811479 4.952619 3.590003 2.557001 6.883576 43 H 6.650956 5.161249 4.727501 5.458245 5.940999 44 H 10.984471 7.016906 4.779902 5.204900 7.179371 45 H 4.589696 6.865040 5.948892 7.128015 6.740696 46 H 4.605093 5.592470 4.482759 6.021809 3.874632 47 H 2.681210 8.978933 7.731502 9.160131 8.241061 48 H 2.681861 8.068063 6.689240 8.349667 6.136929 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012551 4.838577 0.000000 39 H 3.191714 4.734044 2.439374 0.000000 40 H 4.962363 6.160042 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800147 2.500444 4.304039 42 H 6.468483 7.229115 4.533193 5.382649 4.734288 43 H 6.825681 5.584007 6.724878 8.405605 9.386884 44 H 7.340940 8.396268 3.700804 4.737996 7.227834 45 H 8.034530 6.758927 7.502978 9.377170 11.222998 46 H 5.574887 4.973826 4.384872 6.070976 9.526127 47 H 9.775102 8.565858 8.854810 10.818007 13.325721 48 H 7.895013 7.256763 6.444942 8.135528 11.952530 41 42 43 44 45 41 H 0.000000 42 H 6.271143 0.000000 43 H 10.536413 7.683508 0.000000 44 H 5.906506 4.172844 9.360536 0.000000 45 H 11.717896 9.245308 2.262605 10.103106 0.000000 46 H 8.540544 7.981745 4.803115 7.406736 4.302076 47 H 13.269271 11.115432 4.713021 11.243633 2.454193 48 H 10.583667 10.109735 6.354566 8.913553 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691662 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0472802828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2427 923. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 2 cycles NFock= 2 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 0.000000421 -0.000002454 -0.000001811 2 9 0.000000383 -0.000002173 -0.000000563 3 9 -0.000000007 0.000000473 -0.000000074 4 8 -0.000000193 0.000001158 0.000000495 5 7 -0.000000177 -0.000001066 0.000002474 6 7 -0.000000116 -0.000000124 -0.000000975 7 7 -0.000000306 0.000000186 0.000002924 8 7 -0.000000317 -0.000001270 0.000004247 9 7 -0.000000333 0.000002701 -0.000000064 10 6 0.000000061 -0.000000072 0.000000060 11 6 0.000000362 -0.000000427 -0.000001228 12 6 0.000000080 -0.000001255 0.000001045 13 6 0.000000052 0.000000088 0.000000083 14 6 0.000000183 0.000000816 -0.000002277 15 6 0.000000442 -0.000000690 -0.000001474 16 6 0.000000111 -0.000001006 -0.000000197 17 6 -0.000000269 0.000001298 0.000000204 18 6 0.000000209 -0.000000673 -0.000001523 19 6 0.000000141 -0.000000874 -0.000000367 20 6 -0.000000266 0.000001420 0.000000292 21 6 -0.000000293 -0.000001508 0.000003065 22 6 0.000000506 -0.000002036 -0.000001397 23 6 -0.000000045 0.000000344 -0.000000064 24 6 0.000000116 0.000000026 -0.000001037 25 6 -0.000000698 0.000000063 0.000004316 26 6 0.000000350 -0.000000587 -0.000001106 27 6 -0.000000045 0.000001347 -0.000000648 28 6 0.000000178 0.000000184 -0.000001171 29 6 -0.000000036 0.000002007 -0.000000180 30 6 -0.000000107 0.000001420 -0.000000571 31 6 -0.000000536 0.000002027 -0.000000106 32 1 0.000000368 -0.000001196 -0.000001715 33 1 -0.000000005 -0.000001193 0.000001137 34 1 0.000000172 -0.000002132 0.000000763 35 1 0.000000025 0.000001631 -0.000001991 36 1 0.000000148 0.000001082 -0.000002353 37 1 0.000000348 0.000000531 -0.000003309 38 1 -0.000000356 0.000001192 0.000001419 39 1 -0.000000347 0.000002122 0.000000527 40 1 0.000000308 -0.000001725 -0.000000556 41 1 -0.000000360 0.000002375 0.000000475 42 1 0.000000003 -0.000002734 0.000002848 43 1 0.000000655 -0.000002769 -0.000001653 44 1 -0.000000713 0.000000732 0.000004914 45 1 0.000000396 -0.000001626 -0.000001471 46 1 -0.000000206 0.000001765 -0.000000400 47 1 0.000000146 -0.000000396 -0.000001068 48 1 -0.000000432 0.000002997 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004914 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000048 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 41 DE= 2.41D-11 DEPred=-1.68D-12 R=-1.43D+01 Trust test=-1.43D+01 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00075 0.00240 0.00331 0.00422 0.00511 Eigenvalues --- 0.00744 0.00963 0.01305 0.01364 0.01472 Eigenvalues --- 0.01744 0.01771 0.01875 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02104 0.02121 0.02129 Eigenvalues --- 0.02131 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02389 Eigenvalues --- 0.02446 0.02523 0.02930 0.03770 0.04636 Eigenvalues --- 0.04799 0.04913 0.05411 0.05513 0.05572 Eigenvalues --- 0.05622 0.05836 0.05865 0.06527 0.07243 Eigenvalues --- 0.08013 0.08250 0.08278 0.09442 0.12451 Eigenvalues --- 0.14263 0.15317 0.15472 0.15975 0.15997 Eigenvalues --- 0.16002 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16023 0.16089 0.16122 0.16234 0.17178 Eigenvalues --- 0.18047 0.18888 0.19837 0.20416 0.21959 Eigenvalues --- 0.22338 0.22711 0.23003 0.23908 0.23927 Eigenvalues --- 0.24079 0.24439 0.24872 0.24954 0.24999 Eigenvalues --- 0.25190 0.25421 0.25763 0.26053 0.26551 Eigenvalues --- 0.26870 0.27752 0.28539 0.29434 0.30631 Eigenvalues --- 0.31293 0.31742 0.32583 0.34289 0.34425 Eigenvalues --- 0.34550 0.34647 0.34701 0.34825 0.35123 Eigenvalues --- 0.35211 0.35433 0.35449 0.35514 0.35537 Eigenvalues --- 0.35620 0.35669 0.35714 0.35934 0.36107 Eigenvalues --- 0.36128 0.40622 0.40972 0.41258 0.41828 Eigenvalues --- 0.42100 0.42675 0.43975 0.44276 0.44972 Eigenvalues --- 0.45650 0.46150 0.46564 0.46761 0.47146 Eigenvalues --- 0.47193 0.48077 0.48578 0.49503 0.50778 Eigenvalues --- 0.51261 0.53154 0.53787 0.55084 0.59418 Eigenvalues --- 0.62452 0.63573 1.25623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.21312106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.45969252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 -0.00000 0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 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D83 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D84 -0.00763 0.00000 0.00000 -0.00000 -0.00000 -0.00763 D85 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D86 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D89 -3.07314 0.00000 0.00000 0.00001 0.00001 -3.07313 D90 0.06915 0.00000 0.00000 0.00001 0.00001 0.06915 D91 0.07131 0.00000 0.00000 0.00001 0.00001 0.07132 D92 -3.06959 -0.00000 0.00000 0.00001 0.00001 -3.06959 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D95 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D96 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D100 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D101 -3.13801 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D102 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D103 0.00289 -0.00000 0.00000 0.00000 0.00000 0.00289 D104 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13354 D105 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D106 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D107 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D108 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D109 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D110 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D111 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D112 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D113 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D114 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D119 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D120 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00208 D121 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.895428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760211 -1.786958 2.573213 2 9 0 -3.575336 -1.121625 1.750308 3 9 0 -7.052008 -1.123907 -1.408019 4 8 0 -0.882080 0.264056 -1.287063 5 7 0 -2.113402 2.063890 0.703611 6 7 0 1.549353 -1.024312 0.243234 7 7 0 -1.792724 2.767611 -0.418296 8 7 0 -3.440416 3.816830 0.723919 9 7 0 8.659378 1.015497 -1.650517 10 6 0 -1.571357 -0.221106 -0.150465 11 6 0 -0.894224 -1.580150 0.257950 12 6 0 -1.434180 0.809634 1.006354 13 6 0 -3.057845 -0.467769 -0.480510 14 6 0 -0.816756 -2.550792 -0.934957 15 6 0 0.477710 -1.407038 0.870533 16 6 0 -3.986656 -0.901716 0.470493 17 6 0 -3.548469 -0.268650 -1.777105 18 6 0 2.663058 -0.995913 1.065850 19 6 0 -5.327244 -1.129536 0.193754 20 6 0 -4.886510 -0.483626 -2.107299 21 6 0 -3.096524 2.706226 1.364436 22 6 0 2.422526 -1.378180 2.364398 23 6 0 -5.754053 -0.910643 -1.110523 24 6 0 3.957330 -0.572019 0.501144 25 6 0 -2.619583 3.803940 -0.358966 26 6 0 5.141392 -0.598591 1.260783 27 6 0 4.022623 -0.126369 -0.831300 28 6 0 6.349944 -0.191777 0.713610 29 6 0 5.226680 0.282371 -1.389497 30 6 0 6.401930 0.253332 -0.619608 31 6 0 7.646826 0.673568 -1.188547 32 1 0 -1.536112 -2.020285 1.025673 33 1 0 -0.374393 1.022719 1.159840 34 1 0 -1.860948 0.424489 1.931419 35 1 0 -0.164972 -2.148265 -1.711215 36 1 0 -1.808817 -2.720316 -1.360370 37 1 0 -0.415473 -3.513219 -0.606368 38 1 0 -1.064907 1.222678 -1.355614 39 1 0 -2.850963 0.056623 -2.539193 40 1 0 -6.007450 -1.463969 0.967279 41 1 0 -5.254002 -0.326076 -3.114665 42 1 0 -3.517379 2.339196 2.289738 43 1 0 3.111588 -1.439230 3.193567 44 1 0 -2.622620 4.571433 -1.120417 45 1 0 5.125365 -0.944020 2.288658 46 1 0 3.113838 -0.104362 -1.420329 47 1 0 7.255482 -0.217934 1.309645 48 1 0 5.263763 0.625071 -2.417789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462825 0.000000 3 F 8.793214 4.697051 0.000000 4 O 4.669637 4.289448 6.325274 0.000000 5 N 5.155783 3.657914 6.245868 2.952684 0.000000 6 N 2.575495 5.342581 8.758993 3.148581 4.812973 7 N 6.017534 4.796531 6.616913 2.802109 1.362620 8 N 7.243452 5.045792 6.480713 4.817814 2.198676 9 N 9.385654 12.877155 15.858232 9.577900 11.076725 10 C 3.912355 2.905133 5.695088 1.415041 2.498893 11 C 2.853132 3.102537 6.395461 2.405891 3.868338 12 C 3.743353 2.977881 6.413094 2.421205 1.458134 13 C 5.063895 2.381570 4.152606 2.433115 2.950155 14 C 3.921419 4.106450 6.413904 2.837537 5.065717 15 C 1.767276 4.157240 7.872016 3.049067 4.334636 16 C 5.266672 1.362157 3.602022 3.753188 3.515430 17 C 6.308347 3.629177 3.625256 2.762888 3.695147 18 C 2.553180 6.277089 10.025913 4.437536 5.684029 19 C 6.568953 2.343524 2.353831 4.888191 4.559244 20 C 7.449250 4.123997 2.363965 4.155392 4.699062 21 C 6.043529 3.876932 6.164599 4.230650 1.347521 22 C 1.724528 6.034672 10.201107 5.191389 5.931332 23 C 7.534817 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655294 11.187270 5.226528 6.621389 25 C 7.160924 5.442765 6.710484 4.051057 2.100729 26 C 4.725403 8.746116 12.493097 6.596809 7.747985 27 C 4.999160 8.086051 11.134413 4.941282 6.693579 28 C 6.103102 10.022502 13.600828 7.517489 8.758788 29 C 6.319379 9.450136 12.358970 6.109646 7.837839 30 C 6.796020 10.346635 13.547208 7.314534 8.805675 31 C 8.223776 11.738675 14.809956 8.539299 10.038690 32 H 2.778924 2.343314 6.095201 3.315829 4.137327 33 H 3.343537 3.897807 7.469434 2.611637 2.077579 34 H 3.488965 2.315685 6.363685 3.367870 2.063706 35 H 4.398049 4.966560 6.969398 2.552145 5.231636 36 H 4.790003 3.918254 5.481044 3.125811 5.219331 37 H 3.804201 4.610681 7.098948 3.866378 5.975212 38 H 5.274908 4.630849 6.430753 0.978305 2.459144 39 H 6.525034 4.506972 4.507991 2.342512 3.884443 40 H 6.963086 2.577889 2.617019 5.859825 5.261076 41 H 8.405765 5.207569 2.604227 4.775154 5.491316 42 H 5.950066 3.503088 6.177386 4.903520 2.136057 43 H 2.456569 6.848272 11.161215 6.239119 6.765519 44 H 8.094169 6.446676 7.220740 4.648735 3.142316 45 H 4.454895 8.719150 12.727380 7.094690 7.997478 46 H 4.931437 7.472135 10.216851 4.015077 6.044541 47 H 6.800514 10.877383 14.591462 8.555414 9.661779 48 H 7.142126 9.927419 12.480255 6.259413 8.138544 6 7 8 9 10 6 N 0.000000 7 N 5.097625 0.000000 8 N 6.968895 2.262831 0.000000 9 N 7.635416 10.669335 12.644778 0.000000 10 C 3.246378 3.008848 4.534628 10.413803 0.000000 11 C 2.506040 4.490840 5.985618 10.082209 1.572359 12 C 3.584296 2.447827 3.626014 10.439409 1.555465 13 C 4.696787 3.474491 4.467080 11.868542 1.542536 14 C 3.052334 5.431838 7.083930 10.150249 2.571437 15 C 1.299385 4.923785 6.531616 8.897419 2.578285 16 C 5.542027 4.366606 4.756814 12.965206 2.585050 17 C 5.535393 3.761367 4.791445 12.275853 2.560701 18 C 1.384862 6.018372 7.780219 6.883333 4.473256 19 C 6.877580 5.296715 5.320501 14.269832 3.879487 20 C 6.872967 4.795288 5.347982 13.636243 3.858543 21 C 6.062852 2.209479 1.327390 12.253560 3.631849 22 C 2.320989 6.534470 8.003335 7.794072 4.859471 23 C 7.428681 5.449849 5.573786 14.551584 4.346506 24 C 2.463624 6.712795 8.604549 5.409169 5.578003 25 C 6.407393 1.327100 1.358887 11.690101 4.164522 26 C 3.757578 7.888763 9.666001 4.843261 6.869870 27 C 2.842181 6.508760 8.582801 4.845046 5.636056 28 C 4.894900 8.737404 10.579234 3.518535 7.968344 29 C 4.230363 7.509440 9.595701 3.519804 6.928348 30 C 5.091599 8.574059 10.553452 2.596101 8.001156 31 C 6.489374 9.699660 11.681804 1.164300 9.319493 32 H 3.335305 5.007479 6.147303 10.969320 2.149788 33 H 2.954877 2.747148 4.171040 9.460823 2.167192 34 H 4.071750 3.319042 3.932016 11.129098 2.198840 35 H 2.832323 5.337327 7.227778 9.374552 2.850930 36 H 4.089655 5.568223 7.052705 11.118614 2.786810 37 H 3.282838 6.432809 8.040495 10.195707 3.518796 38 H 3.799952 1.948102 4.086212 9.730961 1.947663 39 H 5.317246 3.601046 5.013433 11.584349 2.724068 40 H 7.604130 6.131069 5.876711 15.103524 4.740567 41 H 7.618967 5.368590 5.931905 14.054383 4.728570 42 H 6.416629 3.239046 2.154324 12.866669 4.036921 43 H 3.364105 7.402388 8.755232 7.763299 5.881866 44 H 7.111768 2.106056 2.154017 11.840994 5.001438 45 H 4.120446 8.304443 9.924047 5.643231 7.163660 46 H 2.461984 5.772924 7.932956 5.662163 4.855640 47 H 5.860664 9.683454 11.446599 3.500691 8.946788 48 H 4.857813 7.640841 9.788788 3.503048 7.250906 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093216 0.000000 15 C 1.512425 2.930428 3.899705 2.498722 0.000000 16 C 3.173103 3.119455 1.398359 3.839662 4.510649 17 C 3.592562 3.657944 1.400542 3.657819 4.951367 18 C 3.694359 4.477824 5.949697 4.304647 2.232245 19 C 4.456327 4.424550 2.458199 4.861940 5.850858 20 C 4.768136 4.825551 2.447593 4.712797 6.204437 21 C 4.944437 2.547287 3.671453 6.174203 5.471566 22 C 3.934303 4.637348 6.241539 4.770085 2.452503 23 C 5.093024 5.108994 2.804031 5.205556 6.557886 24 C 4.961154 5.588612 7.084292 5.363751 3.597424 25 C 5.687344 3.497878 4.295852 6.630578 6.185402 26 C 6.196595 6.729486 8.383119 6.643183 4.749295 27 C 5.241692 5.833505 7.097368 5.413701 4.135548 28 C 7.390073 7.853733 9.487285 7.722973 5.998718 29 C 6.606704 7.098251 8.367934 6.690033 5.523998 30 C 7.574010 8.022335 9.488239 7.750612 6.330382 31 C 8.951040 9.343488 10.788602 9.060519 7.743704 32 H 1.093223 2.831820 2.644724 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165794 2.591042 34 H 2.784535 1.089134 2.836563 4.261308 3.154251 35 H 2.175357 4.212510 3.564746 1.090609 2.761862 36 H 2.180692 4.266413 2.721799 1.092657 3.453959 37 H 2.170946 4.725008 4.033948 1.093282 2.723052 38 H 3.238606 2.426080 2.755942 3.804945 3.775025 39 H 3.785745 3.891684 2.134469 3.675620 4.984838 40 H 5.163499 5.107405 3.433464 5.634092 6.486132 41 H 5.652867 5.732685 3.432485 5.421221 7.064192 42 H 5.135210 2.885541 3.970453 6.450116 5.657663 43 H 4.968323 5.523161 7.245998 5.806218 3.512098 44 H 6.536759 4.481815 5.098279 7.349940 7.022681 45 H 6.384660 6.909938 8.652169 6.948540 4.881205 46 H 4.589022 5.235327 6.253398 4.655123 3.727490 47 H 8.329429 8.755462 10.470519 8.697211 6.895286 48 H 7.067063 7.524710 8.613739 7.018376 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676977 6.869816 0.000000 19 C 1.387683 2.790959 8.038865 0.000000 20 C 2.762163 1.394847 8.205321 2.430285 0.000000 21 C 3.822135 4.350106 6.853304 4.589083 5.043030 22 C 6.700112 7.350910 1.374849 8.051860 8.615005 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950884 7.849807 1.474354 9.306376 9.220916 25 C 4.969919 4.411342 7.278392 5.654743 5.155469 26 C 9.167208 9.211476 2.517538 10.536261 10.579037 27 C 8.151342 7.631266 2.490723 9.459234 9.007135 28 C 10.363804 10.207260 3.789965 11.726311 11.588814 29 C 9.473499 8.800972 3.772916 10.765012 10.167528 30 C 10.509290 10.031087 4.287254 11.838388 11.409874 31 C 11.856299 11.250280 5.719039 13.171501 12.620131 32 H 2.750380 3.869544 4.322497 3.982237 4.837562 33 H 4.150553 4.513096 3.648263 5.486006 5.770830 34 H 2.900303 4.132955 4.820103 4.177282 5.127372 35 H 4.573730 3.871091 4.127682 5.596050 5.022035 36 H 3.376736 3.034917 5.371943 4.162357 3.877226 37 H 4.553342 4.659776 4.313989 5.517938 5.605480 38 H 4.047757 2.927421 4.968235 5.108911 4.252194 39 H 3.356548 1.083095 6.671477 3.874008 2.149850 40 H 2.155582 3.873889 8.683692 1.082989 3.416227 41 H 3.845892 2.168227 8.978042 3.405370 1.083817 42 H 3.746116 4.831256 7.128720 4.438566 5.401553 43 H 7.621622 8.392508 2.219209 8.961511 9.642714 44 H 5.860626 4.971402 7.982073 6.445392 5.626078 45 H 9.291741 9.603226 2.749711 10.662087 10.944133 46 H 7.391075 6.673875 2.679394 8.654947 8.038740 47 H 11.294131 11.236367 4.664230 12.664961 12.616421 48 H 9.810377 8.880576 4.639719 11.048449 10.215364 21 22 23 24 25 21 C 0.000000 22 C 6.938458 0.000000 23 C 5.125390 8.896634 0.000000 24 C 7.826175 2.545041 9.850030 0.000000 25 C 2.098229 7.726185 5.711132 7.946357 0.000000 26 C 8.876700 3.036109 11.154872 1.407039 9.068550 27 C 7.970389 3.786796 9.812056 1.406511 7.732356 28 C 9.902411 4.422360 12.261769 2.431939 9.877681 29 C 9.095875 4.971160 11.048873 2.432232 8.661829 30 C 10.008684 5.234671 12.221447 2.813069 9.698580 31 C 11.228044 6.642770 13.494419 4.244870 10.765063 32 H 4.988943 4.227918 4.856508 5.705305 6.083809 33 H 3.207187 3.877890 6.150867 4.662713 3.883663 34 H 2.656019 4.667466 5.117836 6.073803 4.152358 35 H 6.451334 4.888640 5.755898 4.936847 6.578939 36 H 6.207263 5.794781 4.347669 6.428753 6.650268 37 H 7.053623 4.630128 5.960538 5.385040 7.645923 38 H 3.705004 5.724084 5.157443 5.647243 3.173837 39 H 4.724300 7.342585 3.377074 7.482760 4.341580 40 H 5.101152 8.545396 2.165096 10.015473 6.402143 41 H 5.823394 9.489791 2.146708 9.898646 5.620595 42 H 1.080747 7.007633 5.208256 8.218607 3.157078 43 H 7.685778 1.079840 9.869356 2.952368 8.541525 44 H 3.142940 8.543729 6.313408 8.507660 1.081138 45 H 9.043116 2.738535 11.398126 2.167463 9.462413 46 H 7.363621 4.052738 8.909857 2.149940 7.019504 47 H 10.757218 5.080958 13.250850 3.414213 10.792434 48 H 9.409082 5.912271 11.200876 3.414668 8.745919 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418695 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459455 2.459780 1.431801 32 H 6.831218 6.159123 8.101278 7.541261 8.419548 33 H 5.750019 4.961733 6.847688 6.198326 7.048187 34 H 7.108390 6.523226 8.323557 7.828356 8.649404 35 H 6.276285 4.732681 7.221617 5.922956 7.076968 36 H 7.725125 6.404231 8.789783 7.649523 8.763999 37 H 6.546760 5.587312 7.651483 6.844976 7.788715 38 H 6.977156 5.289404 7.827029 6.361556 7.565381 39 H 8.873943 7.084955 9.762127 8.162174 9.451960 40 H 11.186228 10.277472 12.425297 11.610761 12.627749 41 H 11.281978 9.555596 12.219873 10.639131 11.934060 42 H 9.201285 8.524759 10.307961 9.707000 10.545511 43 H 2.926163 4.330489 4.265358 5.333104 5.313324 44 H 9.627000 8.143229 10.322728 8.948741 10.016951 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413459 2.161633 48 H 3.878688 2.149892 3.413603 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822726 0.000000 33 H 8.365212 3.259979 0.000000 34 H 10.009695 2.627321 1.778500 0.000000 35 H 8.322265 3.063815 4.282751 4.771183 0.000000 36 H 10.047743 2.501522 4.734906 4.552844 1.775546 37 H 9.103229 2.479565 4.867845 4.902583 1.773849 38 H 8.730620 4.050848 2.616162 3.474964 3.507077 39 H 10.602285 4.330202 4.555171 4.593673 3.572342 40 H 13.987705 4.506191 6.160522 4.657179 6.463524 41 H 13.082071 5.816825 6.625800 6.126918 5.584646 42 H 11.811530 4.952611 3.590006 2.557001 6.883572 43 H 6.650956 5.161250 4.727505 5.458259 5.940999 44 H 10.984512 7.016904 4.779901 5.204900 7.179374 45 H 4.589695 6.865038 5.948919 7.128044 6.740687 46 H 4.605093 5.592469 4.482782 6.021827 3.874628 47 H 2.681210 8.978932 7.731536 9.160164 8.241050 48 H 2.681861 8.068062 6.689271 8.349692 6.136921 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012559 4.838580 0.000000 39 H 3.191721 4.734047 2.439373 0.000000 40 H 4.962345 6.160032 6.086266 4.956909 0.000000 41 H 4.547443 6.313541 4.800148 2.500444 4.304039 42 H 6.468472 7.229109 4.533191 5.382641 4.734281 43 H 6.825680 5.584004 6.724873 8.405601 9.386896 44 H 7.340943 8.396269 3.700803 4.737993 7.227836 45 H 8.034520 6.758909 7.502984 9.377166 11.223010 46 H 5.574884 4.973819 4.384875 6.070966 9.526126 47 H 9.775091 8.565837 8.854820 10.818002 13.325733 48 H 7.895007 7.256750 6.444952 8.135518 11.952531 41 42 43 44 45 41 H 0.000000 42 H 6.271133 0.000000 43 H 10.536413 7.683529 0.000000 44 H 5.906504 4.172844 9.360537 0.000000 45 H 11.717893 9.245352 2.262607 10.103132 0.000000 46 H 8.540531 7.981767 4.803115 7.406750 4.302076 47 H 13.269265 11.115486 4.713022 11.243670 2.454193 48 H 10.583652 10.109771 6.354566 8.913583 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691662 0.0621900 0.0589816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0467896409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1455 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2440 727. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 Conv=0.31D-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 -0.000002424 -0.000001678 2 9 0.000000332 -0.000002182 -0.000000530 3 9 -0.000000150 0.000000466 -0.000000110 4 8 -0.000000244 0.000001088 0.000000433 5 7 -0.000000214 -0.000000895 0.000002407 6 7 0.000000518 0.000000007 -0.000001228 7 7 -0.000000525 0.000000209 0.000003102 8 7 -0.000000424 -0.000001074 0.000004286 9 7 -0.000000348 0.000002715 -0.000000048 10 6 -0.000000117 -0.000000070 0.000000098 11 6 0.000000047 -0.000000283 -0.000001503 12 6 -0.000000035 -0.000001149 0.000001094 13 6 -0.000000114 0.000000054 -0.000000019 14 6 0.000000170 0.000000785 -0.000002322 15 6 0.000000112 -0.000000936 -0.000001234 16 6 0.000000273 -0.000000953 -0.000000351 17 6 -0.000000134 0.000001256 0.000000400 18 6 0.000000364 -0.000000768 -0.000000859 19 6 0.000000147 -0.000000880 -0.000000289 20 6 -0.000000166 0.000001459 0.000000215 21 6 -0.000000052 -0.000001938 0.000003224 22 6 0.000000483 -0.000001991 -0.000001825 23 6 0.000000010 0.000000354 0.000000028 24 6 0.000000109 -0.000000055 -0.000000893 25 6 -0.000000413 -0.000000027 0.000004007 26 6 0.000000096 -0.000000611 -0.000001224 27 6 -0.000000194 0.000001261 -0.000000444 28 6 -0.000000010 -0.000000022 -0.000000643 29 6 -0.000000437 0.000002016 -0.000000486 30 6 -0.000000108 0.000001406 -0.000000440 31 6 0.000000041 0.000002216 -0.000000408 32 1 0.000000387 -0.000001234 -0.000001665 33 1 0.000000031 -0.000001169 0.000001161 34 1 0.000000196 -0.000002144 0.000000749 35 1 0.000000061 0.000001658 -0.000002004 36 1 0.000000167 0.000001100 -0.000002320 37 1 0.000000373 0.000000517 -0.000003291 38 1 -0.000000315 0.000001186 0.000001433 39 1 -0.000000360 0.000002101 0.000000518 40 1 0.000000300 -0.000001720 -0.000000540 41 1 -0.000000392 0.000002380 0.000000438 42 1 -0.000000010 -0.000002689 0.000002861 43 1 0.000000476 -0.000002709 -0.000001864 44 1 -0.000000754 0.000000773 0.000004908 45 1 0.000000423 -0.000001568 -0.000001565 46 1 -0.000000163 0.000001785 -0.000000450 47 1 0.000000228 -0.000000357 -0.000001065 48 1 -0.000000390 0.000003057 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004908 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000064 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 42 DE= -3.09D-11 DEPred=-3.90D-12 R= 7.94D+00 Trust test= 7.94D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00078 0.00241 0.00325 0.00441 0.00505 Eigenvalues --- 0.00743 0.00962 0.01307 0.01368 0.01472 Eigenvalues --- 0.01745 0.01784 0.01883 0.01998 0.02018 Eigenvalues --- 0.02081 0.02088 0.02105 0.02122 0.02129 Eigenvalues --- 0.02130 0.02149 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02389 Eigenvalues --- 0.02446 0.02516 0.02932 0.03769 0.04642 Eigenvalues --- 0.04781 0.04924 0.05397 0.05513 0.05561 Eigenvalues --- 0.05622 0.05833 0.05867 0.06530 0.07244 Eigenvalues --- 0.08000 0.08266 0.08279 0.09442 0.12430 Eigenvalues --- 0.14234 0.15309 0.15476 0.15975 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16022 0.16080 0.16124 0.16236 0.17175 Eigenvalues --- 0.18050 0.18949 0.19810 0.20416 0.21956 Eigenvalues --- 0.22335 0.22706 0.23000 0.23906 0.23937 Eigenvalues --- 0.24071 0.24439 0.24868 0.24949 0.25002 Eigenvalues --- 0.25194 0.25421 0.25764 0.26034 0.26557 Eigenvalues --- 0.26873 0.27769 0.28545 0.29431 0.30604 Eigenvalues --- 0.31255 0.31668 0.32656 0.34283 0.34426 Eigenvalues --- 0.34550 0.34649 0.34702 0.34821 0.35119 Eigenvalues --- 0.35224 0.35434 0.35459 0.35505 0.35535 Eigenvalues --- 0.35621 0.35671 0.35716 0.35936 0.36075 Eigenvalues --- 0.36129 0.40743 0.40952 0.41222 0.41849 Eigenvalues --- 0.42093 0.42670 0.43999 0.44294 0.44941 Eigenvalues --- 0.45664 0.46140 0.46502 0.46842 0.47143 Eigenvalues --- 0.47203 0.48106 0.48408 0.49510 0.50656 Eigenvalues --- 0.51269 0.53156 0.53809 0.55084 0.59433 Eigenvalues --- 0.62580 0.63180 1.25540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.76123736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.81918832D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 -0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 -0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 -0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 0.00000 0.00000 0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 R24 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 -0.00000 0.00000 0.00000 0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 -0.00000 0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 0.00000 0.00000 0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 0.00000 0.00000 2.62421 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 0.00000 0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 0.00000 0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A4 1.90635 0.00000 0.00000 0.00000 0.00000 1.90635 A5 2.27583 -0.00000 0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 -0.00000 0.00000 0.00000 0.00000 1.96332 A7 1.79246 0.00000 0.00000 0.00000 0.00000 1.79246 A8 1.79271 0.00000 0.00000 0.00000 0.00000 1.79271 A9 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A11 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94472 0.00000 0.00000 -0.00000 -0.00000 1.94472 A16 1.97895 -0.00000 0.00000 0.00000 0.00000 1.97895 A17 1.85203 0.00000 0.00000 0.00000 0.00000 1.85203 A18 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A19 1.89630 -0.00000 0.00000 -0.00000 -0.00000 1.89630 A20 1.86947 -0.00000 0.00000 -0.00000 -0.00000 1.86947 A21 1.95467 0.00000 0.00000 0.00000 0.00000 1.95467 A22 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A23 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A24 1.89597 -0.00000 0.00000 -0.00000 -0.00000 1.89597 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14622 -0.00000 0.00000 0.00000 0.00000 2.14622 A28 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A29 2.02756 0.00000 0.00000 0.00000 0.00000 2.02756 A30 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A31 1.93236 -0.00000 0.00000 -0.00000 -0.00000 1.93236 A32 1.91828 0.00000 0.00000 -0.00000 -0.00000 1.91828 A33 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A34 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10671 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A38 2.19728 0.00000 0.00000 0.00000 0.00000 2.19728 A39 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A40 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 A41 2.16156 0.00000 0.00000 0.00000 0.00000 2.16156 A42 2.13328 0.00000 0.00000 -0.00000 -0.00000 2.13328 A43 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 A44 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A45 1.99834 0.00000 0.00000 -0.00000 -0.00000 1.99834 A46 2.07642 -0.00000 0.00000 -0.00000 -0.00000 2.07642 A47 2.20842 0.00000 0.00000 0.00000 0.00000 2.20842 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11183 0.00000 0.00000 -0.00000 -0.00000 2.11183 A50 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A51 2.06774 -0.00000 0.00000 -0.00000 -0.00000 2.06774 A52 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 A53 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A54 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20979 0.00000 0.00000 0.00000 0.00000 2.20979 A57 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A58 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A59 2.25148 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2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A79 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D1 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.11339 0.00000 0.00000 0.00001 0.00001 3.11340 D3 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D4 3.13521 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.79442 0.00000 0.00000 -0.00000 -0.00000 -2.79442 D6 -0.71685 -0.00000 0.00000 -0.00000 -0.00000 -0.71685 D7 1.40812 0.00000 0.00000 0.00000 0.00000 1.40812 D8 3.12139 0.00000 0.00000 0.00000 0.00000 3.12140 D9 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D10 -0.99040 0.00000 0.00000 0.00000 0.00000 -0.99039 D11 1.09957 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.939168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760205 -1.786988 2.573198 2 9 0 -3.575327 -1.121621 1.750313 3 9 0 -7.052023 -1.123885 -1.407989 4 8 0 -0.882085 0.264042 -1.287079 5 7 0 -2.113382 2.063885 0.703603 6 7 0 1.549350 -1.024324 0.243226 7 7 0 -1.792712 2.767601 -0.418310 8 7 0 -3.440380 3.816837 0.723925 9 7 0 8.659370 1.015538 -1.650491 10 6 0 -1.571357 -0.221115 -0.150475 11 6 0 -0.894227 -1.580163 0.257935 12 6 0 -1.434166 0.809625 1.006342 13 6 0 -3.057848 -0.467771 -0.480510 14 6 0 -0.816762 -2.550800 -0.934976 15 6 0 0.477707 -1.407057 0.870520 16 6 0 -3.986655 -0.901711 0.470500 17 6 0 -3.548480 -0.268651 -1.777101 18 6 0 2.663054 -0.995926 1.065845 19 6 0 -5.327247 -1.129523 0.193771 20 6 0 -4.886526 -0.483620 -2.107285 21 6 0 -3.096490 2.706231 1.364439 22 6 0 2.422519 -1.378203 2.364389 23 6 0 -5.754063 -0.910629 -1.110502 24 6 0 3.957324 -0.572021 0.501146 25 6 0 -2.619561 3.803938 -0.358971 26 6 0 5.141378 -0.598560 1.260798 27 6 0 4.022625 -0.126392 -0.831305 28 6 0 6.349930 -0.191736 0.713631 29 6 0 5.226681 0.282359 -1.389496 30 6 0 6.401924 0.253351 -0.619594 31 6 0 7.646819 0.673598 -1.188526 32 1 0 -1.536116 -2.020299 1.025656 33 1 0 -0.374376 1.022704 1.159819 34 1 0 -1.860929 0.424484 1.931411 35 1 0 -0.164975 -2.148273 -1.711232 36 1 0 -1.808823 -2.720319 -1.360390 37 1 0 -0.415483 -3.513231 -0.606390 38 1 0 -1.064908 1.222665 -1.355630 39 1 0 -2.850978 0.056616 -2.539195 40 1 0 -6.007449 -1.463950 0.967302 41 1 0 -5.254023 -0.326069 -3.114649 42 1 0 -3.517336 2.339207 2.289747 43 1 0 3.111580 -1.439257 3.193559 44 1 0 -2.622601 4.571428 -1.120424 45 1 0 5.125346 -0.943969 2.288680 46 1 0 3.113845 -0.104409 -1.420344 47 1 0 7.255461 -0.217867 1.309677 48 1 0 5.263769 0.625042 -2.417794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462812 0.000000 3 F 8.793205 4.697051 0.000000 4 O 4.669645 4.289448 6.325274 0.000000 5 N 5.155784 3.657914 6.245868 2.952684 0.000000 6 N 2.575496 5.342574 8.758998 3.148587 4.812961 7 N 6.017540 4.796529 6.616908 2.802108 1.362620 8 N 7.243451 5.045795 6.480721 4.817817 2.198676 9 N 9.385654 12.877140 15.858241 9.577901 11.076686 10 C 3.912357 2.905134 5.695088 1.415041 2.498894 11 C 2.853133 3.102539 6.395462 2.405890 3.868339 12 C 3.743354 2.977881 6.413093 2.421205 1.458134 13 C 5.063891 2.381570 4.152606 2.433115 2.950157 14 C 3.921418 4.106460 6.413915 2.837531 5.065717 15 C 1.767276 4.157234 7.872015 3.049073 4.334634 16 C 5.266663 1.362157 3.602022 3.753188 3.515430 17 C 6.308345 3.629177 3.625256 2.762887 3.695149 18 C 2.553179 6.277077 10.025913 4.437542 5.684013 19 C 6.568943 2.343524 2.353831 4.888190 4.559244 20 C 7.449246 4.123997 2.363965 4.155391 4.699064 21 C 6.043526 3.876936 6.164607 4.230653 1.347521 22 C 1.724527 6.034657 10.201101 5.191397 5.931322 23 C 7.534809 3.602176 1.348583 5.014698 5.039174 24 C 3.998890 7.655281 11.187273 5.226532 6.621365 25 C 7.160927 5.442766 6.710484 4.051058 2.100729 26 C 4.725403 8.746094 12.493095 6.596808 7.747943 27 C 4.999160 8.086044 11.134423 4.941290 6.693567 28 C 6.103101 10.022481 13.600828 7.517488 8.758743 29 C 6.319379 9.450127 12.358982 6.109652 7.837820 30 C 6.796020 10.346620 13.547214 7.314536 8.805641 31 C 8.223777 11.738660 14.809964 8.539300 10.038654 32 H 2.778923 2.343316 6.095196 3.315828 4.137332 33 H 3.343544 3.897807 7.469434 2.611637 2.077578 34 H 3.488960 2.315685 6.363685 3.367871 2.063706 35 H 4.398048 4.966569 6.969415 2.552139 5.231634 36 H 4.790003 3.918270 5.481059 3.125800 5.219333 37 H 3.804200 4.610690 7.098957 3.866374 5.975213 38 H 5.274916 4.630849 6.430752 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342511 3.884446 40 H 6.963074 2.577889 2.617019 5.859824 5.261076 41 H 8.405762 5.207569 2.604227 4.775153 5.491317 42 H 5.950058 3.503096 6.177399 4.903524 2.136057 43 H 2.456568 6.848254 11.161206 6.239127 6.765509 44 H 8.094175 6.446675 7.220738 4.648736 3.142316 45 H 4.454895 8.719124 12.727374 7.094686 7.997427 46 H 4.931437 7.472136 10.216866 4.015093 6.044548 47 H 6.800513 10.877358 14.591459 8.555410 9.661726 48 H 7.142127 9.927415 12.480271 6.259422 8.138535 6 7 8 9 10 6 N 0.000000 7 N 5.097617 0.000000 8 N 6.968882 2.262831 0.000000 9 N 7.635416 10.669303 12.644725 0.000000 10 C 3.246376 3.008847 4.534631 10.413795 0.000000 11 C 2.506041 4.490839 5.985620 10.082211 1.572359 12 C 3.584283 2.447827 3.626014 10.439379 1.555465 13 C 4.696788 3.474489 4.467086 11.868541 1.542536 14 C 3.052339 5.431833 7.083934 10.150261 2.571437 15 C 1.299385 4.923785 6.531613 8.897419 2.578285 16 C 5.542025 4.366603 4.756820 12.965199 2.585050 17 C 5.535398 3.761365 4.791454 12.275861 2.560700 18 C 1.384862 6.018363 7.780199 6.883333 4.473254 19 C 6.877580 5.296712 5.320508 14.269830 3.879487 20 C 6.872973 4.795285 5.347991 13.636254 3.858543 21 C 6.062836 2.209479 1.327390 12.253509 3.631852 22 C 2.320989 6.534468 8.003321 7.794072 4.859469 23 C 7.428685 5.449845 5.573794 14.551590 4.346506 24 C 2.463624 6.712778 8.604518 5.409169 5.577998 25 C 6.407384 1.327100 1.358887 11.690059 4.164523 26 C 3.757578 7.888729 9.665947 4.843262 6.869860 27 C 2.842180 6.508756 8.582787 4.845046 5.636057 28 C 4.894901 8.737367 10.579174 3.518536 7.968333 29 C 4.230362 7.509428 9.595677 3.519805 6.928346 30 C 5.091599 8.574032 10.553407 2.596101 8.001150 31 C 6.489374 9.699630 11.681754 1.164300 9.319486 32 H 3.335306 5.007481 6.147310 10.969321 2.149788 33 H 2.954859 2.747150 4.171038 9.460786 2.167192 34 H 4.071734 3.319042 3.932016 11.129064 2.198840 35 H 2.832328 5.337321 7.227780 9.374564 2.850931 36 H 4.089659 5.568217 7.052712 11.118626 2.786808 37 H 3.282846 6.432805 8.040499 10.195727 3.518796 38 H 3.799953 1.948101 4.086214 9.730952 1.947663 39 H 5.317254 3.601045 5.013442 11.584362 2.724068 40 H 7.604128 6.131065 5.876716 15.103519 4.740567 41 H 7.618975 5.368586 5.931915 14.054401 4.728570 42 H 6.416611 3.239046 2.154324 12.866614 4.036926 43 H 3.364104 7.402387 8.755215 7.763299 5.881865 44 H 7.111762 2.106056 2.154017 11.840954 5.001439 45 H 4.120447 8.304401 9.923981 5.643231 7.163646 46 H 2.461982 5.772939 7.932964 5.662163 4.855647 47 H 5.860665 9.683408 11.446526 3.500692 8.946775 48 H 4.857812 7.640839 9.788777 3.503048 7.250908 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093221 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119455 1.398359 3.839672 4.510645 17 C 3.592561 3.657944 1.400542 3.657822 4.951369 18 C 3.694360 4.477808 5.949695 4.304653 2.232245 19 C 4.456328 4.424550 2.458199 4.861952 5.850855 20 C 4.768136 4.825551 2.447593 4.712804 6.204438 21 C 4.944440 2.547286 3.671460 6.174208 5.471561 22 C 3.934303 4.637338 6.241535 4.770087 2.452503 23 C 5.093025 5.108993 2.804031 5.205566 6.557885 24 C 4.961155 5.588590 7.084290 5.363759 3.597424 25 C 5.687345 3.497878 4.295854 6.630577 6.185401 26 C 6.196597 6.729451 8.383112 6.643199 4.749296 27 C 5.241691 5.833493 7.097372 5.413702 4.135547 28 C 7.390075 7.853697 9.487279 7.722989 5.998718 29 C 6.606704 7.098234 8.367937 6.690036 5.523998 30 C 7.574011 8.022307 9.488237 7.750623 6.330382 31 C 8.951042 9.343459 10.788600 9.060531 7.743704 32 H 1.093223 2.831826 2.644720 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165790 2.591039 34 H 2.784536 1.089134 2.836564 4.261311 3.154244 35 H 2.175357 4.212507 3.564754 1.090609 2.761863 36 H 2.180692 4.266414 2.721805 1.092657 3.453960 37 H 2.170946 4.725008 4.033951 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804939 3.775029 39 H 3.785744 3.891685 2.134469 3.675619 4.984841 40 H 5.163501 5.107405 3.433464 5.634105 6.486128 41 H 5.652867 5.732685 3.432485 5.421226 7.064195 42 H 5.135214 2.885541 3.970464 6.450125 5.657656 43 H 4.968323 5.523151 7.245992 5.806220 3.512098 44 H 6.536759 4.481815 5.098280 7.349937 7.022682 45 H 6.384664 6.909898 8.652158 6.948562 4.881206 46 H 4.589021 5.235329 6.253408 4.655113 3.727489 47 H 8.329432 8.755420 10.470509 8.697231 6.895287 48 H 7.067062 7.524700 8.613746 7.018374 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676971 6.869820 0.000000 19 C 1.387683 2.790959 8.038860 0.000000 20 C 2.762163 1.394847 8.205325 2.430285 0.000000 21 C 3.822142 4.350114 6.853281 4.589090 5.043039 22 C 6.700102 7.350910 1.374849 8.051851 8.615003 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950877 7.849812 1.474353 9.306372 9.220922 25 C 4.969920 4.411345 7.278379 5.654743 5.155471 26 C 9.167195 9.211477 2.517538 10.536251 10.579038 27 C 8.151342 7.631278 2.490723 9.459237 9.007147 28 C 10.363791 10.207261 3.789965 11.726302 11.588818 29 C 9.473498 8.800983 3.772916 10.765015 10.167541 30 C 10.509284 10.031094 4.287254 11.838385 11.409883 31 C 11.856293 11.250287 5.719040 13.171498 12.620142 32 H 2.750378 3.869538 4.322497 3.982234 4.837556 33 H 4.150553 4.513096 3.648243 5.486006 5.770830 34 H 2.900304 4.132956 4.820082 4.177282 5.127372 35 H 4.573741 3.871101 4.127688 5.596065 5.022048 36 H 3.376750 3.034918 5.371948 4.162374 3.877232 37 H 4.553350 4.659778 4.313999 5.517948 5.605484 38 H 4.047756 2.927420 4.968237 5.108910 4.252194 39 H 3.356548 1.083095 6.671484 3.874008 2.149850 40 H 2.155582 3.873889 8.683684 1.082990 3.416227 41 H 3.845892 2.168227 8.978048 3.405370 1.083817 42 H 3.746127 4.831268 7.128693 4.438578 5.401567 43 H 7.621610 8.392507 2.219208 8.961499 9.642711 44 H 5.860626 4.971403 7.982064 6.445391 5.626078 45 H 9.291724 9.603223 2.749711 10.662072 10.944131 46 H 7.391081 6.673891 2.679394 8.654956 8.038757 47 H 11.294115 11.236366 4.664229 12.664948 12.616422 48 H 9.810380 8.880591 4.639719 11.048456 10.215382 21 22 23 24 25 21 C 0.000000 22 C 6.938440 0.000000 23 C 5.125398 8.896628 0.000000 24 C 7.826142 2.545041 9.850031 0.000000 25 C 2.098229 7.726179 5.711133 7.946334 0.000000 26 C 8.876646 3.036108 11.154869 1.407039 9.068506 27 C 7.970372 3.786796 9.812065 1.406511 7.732349 28 C 9.902354 4.422360 12.261767 2.431939 9.877634 29 C 9.095850 4.971161 11.048882 2.432233 8.661813 30 C 10.008639 5.234671 12.221451 2.813070 9.698545 31 C 11.227996 6.642771 13.494425 4.244870 10.765023 32 H 4.988950 4.227918 4.856503 5.705306 6.083813 33 H 3.207184 3.877882 6.150867 4.662685 3.883663 34 H 2.656019 4.667449 5.117836 6.073776 4.152358 35 H 6.451336 4.888642 5.755914 4.936855 6.578937 36 H 6.207272 5.794783 4.347682 6.428760 6.650268 37 H 7.053628 4.630133 5.960546 5.385053 7.645922 38 H 3.705006 5.724090 5.157442 5.647241 3.173837 39 H 4.724309 7.342589 3.377074 7.482769 4.341584 40 H 5.101158 8.545382 2.165096 10.015465 6.402143 41 H 5.823403 9.489792 2.146708 9.898656 5.620597 42 H 1.080747 7.007609 5.208270 8.218570 3.157079 43 H 7.685758 1.079840 9.869347 2.952367 8.541518 44 H 3.142940 8.543726 6.313407 8.507642 1.081138 45 H 9.043051 2.738534 11.398118 2.167463 9.462360 46 H 7.363625 4.052739 8.909871 2.149940 7.019518 47 H 10.757148 5.080957 13.250846 3.414213 10.792375 48 H 9.409068 5.912272 11.200889 3.414669 8.745914 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831220 6.159123 8.101280 7.541261 8.419549 33 H 5.749978 4.961715 6.847645 6.198303 7.048153 34 H 7.108351 6.523210 8.323517 7.828336 8.649373 35 H 6.276302 4.732681 7.221634 5.922959 7.076979 36 H 7.725140 6.404231 8.789798 7.649525 8.764009 37 H 6.546786 5.587313 7.651510 6.844981 7.788732 38 H 6.977144 5.289410 7.827017 6.361558 7.565375 39 H 8.873949 7.084970 9.762134 8.162190 9.451972 40 H 11.186214 10.277472 12.425284 11.610761 12.627743 41 H 11.281984 9.555613 12.219882 10.639149 11.934074 42 H 9.201225 8.524738 10.307898 9.706971 10.545462 43 H 2.926161 4.330490 4.265357 5.333105 5.313325 44 H 9.626960 8.143226 10.322684 8.948728 10.016919 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365176 3.259986 0.000000 34 H 10.009662 2.627329 1.778500 0.000000 35 H 8.322277 3.063815 4.282742 4.771182 0.000000 36 H 10.047755 2.501522 4.734904 4.552851 1.775546 37 H 9.103248 2.479564 4.867843 4.902585 1.773849 38 H 8.730612 4.050849 2.616162 3.474965 3.507072 39 H 10.602297 4.330196 4.555172 4.593673 3.572348 40 H 13.987699 4.506189 6.160521 4.657178 6.463539 41 H 13.082087 5.816818 6.625800 6.126919 5.584659 42 H 11.811477 4.952620 3.590002 2.557001 6.883577 43 H 6.650956 5.161249 4.727499 5.458241 5.941001 44 H 10.984475 7.016906 4.779902 5.204900 7.179370 45 H 4.589696 6.865042 5.948872 7.127998 6.740708 46 H 4.605093 5.592468 4.482780 6.021825 3.874617 47 H 2.681211 8.978934 7.731487 9.160117 8.241070 48 H 2.681862 8.068061 6.689255 8.349678 6.136918 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012549 4.838576 0.000000 39 H 3.191713 4.734044 2.439373 0.000000 40 H 4.962365 6.160044 6.086265 4.956909 0.000000 41 H 4.547446 6.313544 4.800147 2.500444 4.304039 42 H 6.468486 7.229117 4.533194 5.382651 4.734293 43 H 6.825682 5.584009 6.724879 8.405605 9.386880 44 H 7.340940 8.396268 3.700803 4.737995 7.227834 45 H 8.034540 6.758944 7.502969 9.377169 11.222992 46 H 5.574876 4.973806 4.384894 6.070986 9.526133 47 H 9.775110 8.565869 8.854803 10.818007 13.325717 48 H 7.895005 7.256748 6.444959 8.135537 11.952536 41 42 43 44 45 41 H 0.000000 42 H 6.271146 0.000000 43 H 10.536413 7.683501 0.000000 44 H 5.906505 4.172844 9.360535 0.000000 45 H 11.717895 9.245280 2.262603 10.103082 0.000000 46 H 8.540552 7.981767 4.803117 7.406768 4.302076 47 H 13.269272 11.115410 4.713020 11.243614 2.454192 48 H 10.583675 10.109753 6.354567 8.913583 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0472059688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3406 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2261 2103. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 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 0.000000426 -0.000002472 -0.000001823 2 9 0.000000390 -0.000002180 -0.000000536 3 9 -0.000000017 0.000000480 -0.000000080 4 8 -0.000000177 0.000001192 0.000000479 5 7 -0.000000233 -0.000001052 0.000002443 6 7 -0.000000137 -0.000000094 -0.000001013 7 7 -0.000000328 0.000000205 0.000002999 8 7 -0.000000358 -0.000001224 0.000004261 9 7 -0.000000486 0.000002653 0.000000005 10 6 0.000000080 -0.000000062 0.000000080 11 6 0.000000374 -0.000000470 -0.000001215 12 6 0.000000084 -0.000001216 0.000001021 13 6 0.000000020 0.000000069 0.000000071 14 6 0.000000205 0.000000823 -0.000002295 15 6 0.000000374 -0.000000655 -0.000001444 16 6 0.000000116 -0.000000964 -0.000000245 17 6 -0.000000245 0.000001306 0.000000240 18 6 0.000000236 -0.000000714 -0.000001483 19 6 0.000000142 -0.000000872 -0.000000351 20 6 -0.000000271 0.000001415 0.000000276 21 6 -0.000000215 -0.000001641 0.000003092 22 6 0.000000440 -0.000002006 -0.000001420 23 6 -0.000000034 0.000000332 -0.000000053 24 6 0.000000131 0.000000026 -0.000001065 25 6 -0.000000642 0.000000043 0.000004222 26 6 0.000000283 -0.000000580 -0.000001169 27 6 -0.000000085 0.000001324 -0.000000587 28 6 0.000000136 0.000000102 -0.000000963 29 6 -0.000000249 0.000002013 -0.000000269 30 6 -0.000000252 0.000001359 -0.000000467 31 6 -0.000000009 0.000002204 -0.000000350 32 1 0.000000392 -0.000001216 -0.000001678 33 1 -0.000000000 -0.000001221 0.000001130 34 1 0.000000174 -0.000002148 0.000000752 35 1 0.000000014 0.000001631 -0.000001975 36 1 0.000000149 0.000001087 -0.000002353 37 1 0.000000341 0.000000535 -0.000003300 38 1 -0.000000352 0.000001188 0.000001420 39 1 -0.000000342 0.000002122 0.000000528 40 1 0.000000313 -0.000001721 -0.000000563 41 1 -0.000000372 0.000002368 0.000000475 42 1 -0.000000012 -0.000002706 0.000002835 43 1 0.000000686 -0.000002772 -0.000001633 44 1 -0.000000726 0.000000746 0.000004922 45 1 0.000000406 -0.000001650 -0.000001465 46 1 -0.000000186 0.000001780 -0.000000402 47 1 0.000000210 -0.000000393 -0.000001088 48 1 -0.000000394 0.000003027 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000045 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 43 DE= 8.19D-12 DEPred=-6.94D-12 R=-1.18D+00 Trust test=-1.18D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00070 0.00241 0.00327 0.00442 0.00514 Eigenvalues --- 0.00739 0.00962 0.01306 0.01369 0.01474 Eigenvalues --- 0.01745 0.01781 0.01881 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02104 0.02121 0.02129 Eigenvalues --- 0.02131 0.02149 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02389 Eigenvalues --- 0.02446 0.02529 0.02932 0.03769 0.04634 Eigenvalues --- 0.04804 0.04926 0.05413 0.05513 0.05576 Eigenvalues --- 0.05622 0.05844 0.05870 0.06530 0.07250 Eigenvalues --- 0.08001 0.08251 0.08279 0.09443 0.12464 Eigenvalues --- 0.14254 0.15330 0.15491 0.15974 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16024 0.16089 0.16125 0.16238 0.17174 Eigenvalues --- 0.18050 0.18957 0.19890 0.20426 0.21961 Eigenvalues --- 0.22338 0.22710 0.23012 0.23904 0.23930 Eigenvalues --- 0.24088 0.24440 0.24880 0.24957 0.25001 Eigenvalues --- 0.25193 0.25423 0.25764 0.26055 0.26544 Eigenvalues --- 0.26860 0.27758 0.28551 0.29442 0.30656 Eigenvalues --- 0.31339 0.31741 0.32675 0.34294 0.34426 Eigenvalues --- 0.34551 0.34654 0.34702 0.34829 0.35127 Eigenvalues --- 0.35219 0.35435 0.35458 0.35519 0.35536 Eigenvalues --- 0.35620 0.35669 0.35715 0.35935 0.36113 Eigenvalues --- 0.36128 0.40775 0.41043 0.41222 0.41846 Eigenvalues --- 0.42077 0.42684 0.43986 0.44301 0.44938 Eigenvalues --- 0.45665 0.46141 0.46533 0.46818 0.47146 Eigenvalues --- 0.47198 0.48089 0.48555 0.49486 0.50749 Eigenvalues --- 0.51264 0.53152 0.53825 0.55088 0.59477 Eigenvalues --- 0.62522 0.63550 1.25725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.03463750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28768 0.71232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 -0.00000 0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 -0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 -0.00000 0.00000 2.57410 R4 2.54845 -0.00000 -0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 -0.00000 0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 -0.00000 0.00000 0.00000 2.75547 R9 2.54645 0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 -0.00000 -0.00000 0.00000 -0.00000 2.45548 R11 2.61701 0.00000 -0.00000 0.00000 -0.00000 2.61701 R12 2.50785 0.00000 0.00000 -0.00000 0.00000 2.50785 R13 2.50840 -0.00000 -0.00000 0.00000 -0.00000 2.50840 R14 2.56792 -0.00000 -0.00000 0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 -0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 0.00000 -0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 -0.00000 -0.00000 0.00000 -0.00000 2.93940 R18 2.91497 0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 0.00000 2.90992 R20 2.85807 -0.00000 -0.00000 0.00000 -0.00000 2.85807 R21 2.06589 0.00000 -0.00000 0.00000 0.00000 2.06589 R22 2.06328 -0.00000 -0.00000 0.00000 -0.00000 2.06328 R23 2.05817 0.00000 0.00000 -0.00000 0.00000 2.05817 R24 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 0.00000 0.00000 -0.00000 0.00000 2.64664 R26 2.06095 -0.00000 -0.00000 0.00000 -0.00000 2.06095 R27 2.06482 0.00000 -0.00000 0.00000 -0.00000 2.06482 R28 2.06600 -0.00000 -0.00000 0.00000 -0.00000 2.06600 R29 2.62234 -0.00000 -0.00000 0.00000 0.00000 2.62234 R30 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 0.00000 0.00000 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2.65558 R50 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R51 2.70571 0.00000 -0.00000 0.00000 0.00000 2.70571 A1 1.55726 -0.00000 0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 0.00000 0.00000 0.00000 0.00000 1.87676 A3 2.10082 -0.00000 -0.00000 0.00000 -0.00000 2.10082 A4 1.90635 -0.00000 -0.00000 0.00000 -0.00000 1.90635 A5 2.27583 0.00000 0.00000 -0.00000 0.00000 2.27583 A6 1.96332 0.00000 -0.00000 0.00000 -0.00000 1.96332 A7 1.79246 -0.00000 -0.00000 0.00000 -0.00000 1.79246 A8 1.79271 0.00000 -0.00000 0.00000 0.00000 1.79271 A9 1.87047 0.00000 0.00000 -0.00000 0.00000 1.87047 A10 1.90415 -0.00000 -0.00000 0.00000 0.00000 1.90415 A11 1.93090 0.00000 0.00000 -0.00000 0.00000 1.93090 A12 1.91942 0.00000 -0.00000 0.00000 -0.00000 1.91942 A13 1.90960 -0.00000 -0.00000 0.00000 -0.00000 1.90960 A14 1.92845 -0.00000 -0.00000 0.00000 -0.00000 1.92845 A15 1.94472 -0.00000 0.00000 -0.00000 -0.00000 1.94472 A16 1.97895 0.00000 -0.00000 0.00000 -0.00000 1.97895 A17 1.85203 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.120822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786980 2.573204 2 9 0 -3.575329 -1.121618 1.750313 3 9 0 -7.052020 -1.123891 -1.407993 4 8 0 -0.882084 0.264042 -1.287077 5 7 0 -2.113386 2.063887 0.703601 6 7 0 1.549350 -1.024321 0.243229 7 7 0 -1.792713 2.767602 -0.418312 8 7 0 -3.440386 3.816837 0.723915 9 7 0 8.659370 1.015534 -1.650495 10 6 0 -1.571357 -0.221114 -0.150473 11 6 0 -0.894227 -1.580161 0.257941 12 6 0 -1.434169 0.809628 1.006342 13 6 0 -3.057847 -0.467772 -0.480510 14 6 0 -0.816761 -2.550800 -0.934968 15 6 0 0.477708 -1.407053 0.870525 16 6 0 -3.986655 -0.901711 0.470500 17 6 0 -3.548478 -0.268655 -1.777102 18 6 0 2.663055 -0.995923 1.065847 19 6 0 -5.327246 -1.129525 0.193770 20 6 0 -4.886523 -0.483625 -2.107287 21 6 0 -3.096496 2.706232 1.364433 22 6 0 2.422521 -1.378197 2.364393 23 6 0 -5.754061 -0.910633 -1.110505 24 6 0 3.957325 -0.572020 0.501146 25 6 0 -2.619564 3.803937 -0.358978 26 6 0 5.141384 -0.598585 1.260790 27 6 0 4.022621 -0.126369 -0.831297 28 6 0 6.349936 -0.191761 0.713621 29 6 0 5.226676 0.282381 -1.389489 30 6 0 6.401924 0.253350 -0.619595 31 6 0 7.646819 0.673596 -1.188529 32 1 0 -1.536116 -2.020295 1.025663 33 1 0 -0.374379 1.022709 1.159821 34 1 0 -1.860933 0.424488 1.931411 35 1 0 -0.164974 -2.148275 -1.711225 36 1 0 -1.808822 -2.720321 -1.360382 37 1 0 -0.415481 -3.513230 -0.606380 38 1 0 -1.064907 1.222664 -1.355629 39 1 0 -2.850975 0.056612 -2.539195 40 1 0 -6.007449 -1.463952 0.967300 41 1 0 -5.254019 -0.326076 -3.114652 42 1 0 -3.517345 2.339209 2.289740 43 1 0 3.111582 -1.439249 3.193562 44 1 0 -2.622603 4.571427 -1.120431 45 1 0 5.125356 -0.944014 2.288664 46 1 0 3.113837 -0.104367 -1.420330 47 1 0 7.255471 -0.217913 1.309660 48 1 0 5.263760 0.625083 -2.417781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462815 0.000000 3 F 8.793207 4.697051 0.000000 4 O 4.669644 4.289448 6.325274 0.000000 5 N 5.155786 3.657914 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758997 3.148585 4.812962 7 N 6.017540 4.796529 6.616910 2.802108 1.362620 8 N 7.243453 5.045794 6.480719 4.817816 2.198676 9 N 9.385654 12.877142 15.858239 9.577900 11.076691 10 C 3.912357 2.905133 5.695088 1.415041 2.498894 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743356 2.977881 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921417 4.106458 6.413913 2.837532 5.065717 15 C 1.767276 4.157235 7.872015 3.049072 4.334634 16 C 5.266665 1.362157 3.602022 3.753188 3.515430 17 C 6.308346 3.629177 3.625256 2.762887 3.695149 18 C 2.553179 6.277079 10.025913 4.437541 5.684016 19 C 6.568945 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043529 3.876935 6.164605 4.230652 1.347521 22 C 1.724527 6.034660 10.201102 5.191396 5.931325 23 C 7.534811 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655283 11.187272 5.226531 6.621369 25 C 7.160928 5.442766 6.710484 4.051057 2.100729 26 C 4.725403 8.746101 12.493096 6.596811 7.747961 27 C 4.999160 8.086042 11.134419 4.941283 6.693557 28 C 6.103101 10.022487 13.600829 7.517490 8.758759 29 C 6.319378 9.450125 12.358978 6.109646 7.837812 30 C 6.796020 10.346622 13.547213 7.314535 8.805646 31 C 8.223776 11.738662 14.809963 8.539299 10.038658 32 H 2.778923 2.343316 6.095197 3.315828 4.137331 33 H 3.343544 3.897807 7.469434 2.611637 2.077579 34 H 3.488963 2.315684 6.363684 3.367871 2.063706 35 H 4.398048 4.966567 6.969412 2.552140 5.231634 36 H 4.790003 3.918267 5.481057 3.125802 5.219332 37 H 3.804199 4.610688 7.098955 3.866374 5.975213 38 H 5.274915 4.630849 6.430753 0.978305 2.459144 39 H 6.525035 4.506972 4.507991 2.342511 3.884445 40 H 6.963076 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491317 42 H 5.950062 3.503094 6.177396 4.903523 2.136057 43 H 2.456568 6.848258 11.161208 6.239126 6.765512 44 H 8.094176 6.446676 7.220739 4.648736 3.142316 45 H 4.454895 8.719133 12.727377 7.094693 7.997455 46 H 4.931437 7.472129 10.216860 4.015080 6.044523 47 H 6.800513 10.877366 14.591461 8.555415 9.661749 48 H 7.142126 9.927410 12.480265 6.259412 8.138517 6 7 8 9 10 6 N 0.000000 7 N 5.097618 0.000000 8 N 6.968884 2.262831 0.000000 9 N 7.635416 10.669305 12.644731 0.000000 10 C 3.246376 3.008847 4.534630 10.413796 0.000000 11 C 2.506041 4.490839 5.985619 10.082211 1.572359 12 C 3.584285 2.447827 3.626014 10.439382 1.555465 13 C 4.696788 3.474490 4.467085 11.868540 1.542536 14 C 3.052338 5.431834 7.083933 10.150260 2.571436 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366604 4.756818 12.965200 2.585050 17 C 5.535397 3.761366 4.791452 12.275859 2.560701 18 C 1.384862 6.018365 7.780203 6.883333 4.473254 19 C 6.877579 5.296713 5.320506 14.269830 3.879487 20 C 6.872972 4.795286 5.347989 13.636251 3.858543 21 C 6.062839 2.209479 1.327390 12.253516 3.631852 22 C 2.320989 6.534470 8.003325 7.794072 4.859470 23 C 7.428684 5.449846 5.573792 14.551588 4.346506 24 C 2.463624 6.712781 8.604524 5.409169 5.577999 25 C 6.407385 1.327100 1.358887 11.690062 4.164523 26 C 3.757577 7.888745 9.665969 4.843262 6.869865 27 C 2.842181 6.508743 8.582775 4.845046 5.636052 28 C 4.894900 8.737382 10.579195 3.518536 7.968338 29 C 4.230363 7.509417 9.595667 3.519805 6.928342 30 C 5.091599 8.574034 10.553413 2.596101 8.001150 31 C 6.489374 9.699632 11.681760 1.164300 9.319487 32 H 3.335306 5.007481 6.147309 10.969321 2.149788 33 H 2.954862 2.747149 4.171038 9.460791 2.167192 34 H 4.071737 3.319042 3.932016 11.129069 2.198840 35 H 2.832326 5.337322 7.227779 9.374563 2.850931 36 H 4.089658 5.568218 7.052710 11.118625 2.786809 37 H 3.282844 6.432806 8.040498 10.195725 3.518796 38 H 3.799952 1.948101 4.086213 9.730952 1.947663 39 H 5.317252 3.601046 5.013440 11.584359 2.724068 40 H 7.604128 6.131066 5.876715 15.103519 4.740567 41 H 7.618973 5.368588 5.931913 14.054397 4.728570 42 H 6.416614 3.239046 2.154324 12.866622 4.036925 43 H 3.364104 7.402388 8.755220 7.763298 5.881865 44 H 7.111762 2.106056 2.154017 11.840957 5.001438 45 H 4.120446 8.304427 9.924016 5.643231 7.163654 46 H 2.461983 5.772909 7.932936 5.662164 4.855637 47 H 5.860664 9.683431 11.446557 3.500692 8.946781 48 H 4.857813 7.640817 9.788754 3.503048 7.250901 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839670 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477811 5.949696 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861950 5.850856 20 C 4.768136 4.825551 2.447593 4.712803 6.204438 21 C 4.944439 2.547287 3.671458 6.174207 5.471562 22 C 3.934303 4.637341 6.241536 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961154 5.588594 7.084290 5.363757 3.597424 25 C 5.687345 3.497878 4.295854 6.630577 6.185401 26 C 6.196595 6.729465 8.383116 6.643191 4.749295 27 C 5.241692 5.833486 7.097368 5.413707 4.135548 28 C 7.390074 7.853709 9.487282 7.722982 5.998718 29 C 6.606704 7.098229 8.367933 6.690040 5.523998 30 C 7.574011 8.022311 9.488237 7.750621 6.330382 31 C 8.951042 9.343463 10.788600 9.060530 7.743704 32 H 1.093223 2.831825 2.644721 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154245 35 H 2.175357 4.212507 3.564753 1.090609 2.761863 36 H 2.180692 4.266414 2.721804 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755943 3.804940 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984841 40 H 5.163500 5.107405 3.433464 5.634102 6.486128 41 H 5.652866 5.732685 3.432485 5.421225 7.064194 42 H 5.135213 2.885541 3.970461 6.450123 5.657658 43 H 4.968323 5.523154 7.245994 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384661 6.909919 8.652165 6.948548 4.881205 46 H 4.589023 5.235311 6.253400 4.655127 3.727490 47 H 8.329430 8.755437 10.470515 8.697221 6.895286 48 H 7.067063 7.524688 8.613739 7.018383 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822140 4.350112 6.853286 4.589088 5.043037 22 C 6.700105 7.350910 1.374849 8.051853 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950878 7.849810 1.474353 9.306372 9.220921 25 C 4.969920 4.411345 7.278382 5.654743 5.155471 26 C 9.167199 9.211479 2.517538 10.536254 10.579039 27 C 8.151339 7.631273 2.490723 9.459233 9.007142 28 C 10.363795 10.207263 3.789965 11.726305 11.588818 29 C 9.473495 8.800978 3.772916 10.765012 10.167536 30 C 10.509284 10.031092 4.287254 11.838385 11.409881 31 C 11.856293 11.250285 5.719040 13.171498 12.620140 32 H 2.750378 3.869539 4.322497 3.982235 4.837557 33 H 4.150553 4.513096 3.648248 5.486005 5.770830 34 H 2.900303 4.132955 4.820086 4.177281 5.127372 35 H 4.573739 3.871099 4.127686 5.596062 5.022045 36 H 3.376748 3.034918 5.371947 4.162371 3.877231 37 H 4.553349 4.659777 4.313996 5.517946 5.605483 38 H 4.047756 2.927421 4.968237 5.108911 4.252194 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683685 1.082989 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746124 4.831265 7.128699 4.438574 5.401563 43 H 7.621613 8.392508 2.219208 8.961502 9.642712 44 H 5.860626 4.971403 7.982066 6.445391 5.626079 45 H 9.291731 9.603227 2.749710 10.662078 10.944134 46 H 7.391074 6.673883 2.679394 8.654950 8.038750 47 H 11.294121 11.236369 4.664229 12.664953 12.616424 48 H 9.810375 8.880584 4.639719 11.048451 10.215375 21 22 23 24 25 21 C 0.000000 22 C 6.938446 0.000000 23 C 5.125396 8.896630 0.000000 24 C 7.826149 2.545041 9.850031 0.000000 25 C 2.098229 7.726181 5.711133 7.946338 0.000000 26 C 8.876668 3.036108 11.154871 1.407039 9.068526 27 C 7.970363 3.786796 9.812061 1.406511 7.732335 28 C 9.902374 4.422360 12.261768 2.431939 9.877652 29 C 9.095842 4.971160 11.048878 2.432232 8.661801 30 C 10.008646 5.234671 12.221450 2.813070 9.698548 31 C 11.228003 6.642770 13.494423 4.244870 10.765027 32 H 4.988949 4.227918 4.856503 5.705305 6.083812 33 H 3.207185 3.877885 6.150867 4.662690 3.883663 34 H 2.656019 4.667454 5.117836 6.073781 4.152358 35 H 6.451335 4.888641 5.755911 4.936853 6.578937 36 H 6.207270 5.794782 4.347680 6.428759 6.650268 37 H 7.053627 4.630131 5.960544 5.385050 7.645922 38 H 3.705005 5.724089 5.157442 5.647241 3.173837 39 H 4.724307 7.342589 3.377074 7.482767 4.341583 40 H 5.101156 8.545385 2.165096 10.015466 6.402143 41 H 5.823401 9.489792 2.146708 9.898654 5.620597 42 H 1.080747 7.007616 5.208266 8.218578 3.157079 43 H 7.685764 1.079840 9.869349 2.952367 8.541521 44 H 3.142940 8.543728 6.313407 8.507645 1.081138 45 H 9.043084 2.738534 11.398122 2.167463 9.462391 46 H 7.363600 4.052738 8.909864 2.149940 7.019487 47 H 10.757177 5.080958 13.250849 3.414213 10.792402 48 H 9.409049 5.912271 11.200883 3.414669 8.745889 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831219 6.159124 8.101279 7.541262 8.419549 33 H 5.749994 4.961707 6.847660 6.198298 7.048158 34 H 7.108365 6.523205 8.323530 7.828332 8.649378 35 H 6.276293 4.732687 7.221626 5.922964 7.076978 36 H 7.725132 6.404236 8.789792 7.649530 8.764008 37 H 6.546773 5.587322 7.651499 6.844989 7.788730 38 H 6.977152 5.289400 7.827024 6.361549 7.565374 39 H 8.873949 7.084964 9.762135 8.162184 9.451969 40 H 11.186218 10.277469 12.425288 11.610758 12.627743 41 H 11.281984 9.555608 12.219881 10.639144 11.934071 42 H 9.201248 8.524730 10.307919 9.706965 10.545470 43 H 2.926162 4.330489 4.265357 5.333103 5.313324 44 H 9.626979 8.143210 10.322701 8.948714 10.016921 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365181 3.259985 0.000000 34 H 10.009667 2.627327 1.778500 0.000000 35 H 8.322276 3.063815 4.282744 4.771182 0.000000 36 H 10.047753 2.501522 4.734904 4.552849 1.775546 37 H 9.103246 2.479564 4.867843 4.902585 1.773849 38 H 8.730611 4.050849 2.616162 3.474964 3.507073 39 H 10.602295 4.330197 4.555172 4.593673 3.572347 40 H 13.987700 4.506190 6.160521 4.657178 6.463536 41 H 13.082084 5.816820 6.625800 6.126918 5.584657 42 H 11.811485 4.952619 3.590003 2.557001 6.883576 43 H 6.650956 5.161249 4.727501 5.458246 5.941000 44 H 10.984478 7.016906 4.779902 5.204900 7.179371 45 H 4.589696 6.865039 5.948897 7.128020 6.740694 46 H 4.605093 5.592470 4.482760 6.021810 3.874633 47 H 2.681211 8.978933 7.731508 9.160136 8.241059 48 H 2.681862 8.068063 6.689242 8.349668 6.136929 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012551 4.838577 0.000000 39 H 3.191714 4.734044 2.439374 0.000000 40 H 4.962362 6.160041 6.086266 4.956909 0.000000 41 H 4.547445 6.313543 4.800148 2.500444 4.304039 42 H 6.468483 7.229115 4.533193 5.382649 4.734289 43 H 6.825681 5.584007 6.724878 8.405605 9.386883 44 H 7.340940 8.396268 3.700803 4.737995 7.227835 45 H 8.034527 6.758923 7.502982 9.377171 11.222998 46 H 5.574888 4.973826 4.384872 6.070977 9.526127 47 H 9.775100 8.565853 8.854814 10.818009 13.325722 48 H 7.895014 7.256762 6.444944 8.135529 11.952531 41 42 43 44 45 41 H 0.000000 42 H 6.271143 0.000000 43 H 10.536413 7.683509 0.000000 44 H 5.906506 4.172844 9.360536 0.000000 45 H 11.717897 9.245315 2.262606 10.103113 0.000000 46 H 8.540544 7.981745 4.803115 7.406735 4.302076 47 H 13.269272 11.115439 4.713021 11.243641 2.454193 48 H 10.583668 10.109737 6.354566 8.913555 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471695360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2496 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2428 665. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 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 0.000000579 -0.000002432 -0.000001754 2 9 0.000000370 -0.000002180 -0.000000542 3 9 -0.000000042 0.000000479 -0.000000080 4 8 -0.000000196 0.000001173 0.000000462 5 7 -0.000000183 -0.000000973 0.000002358 6 7 0.000000231 0.000000002 -0.000001174 7 7 -0.000000416 0.000000172 0.000003045 8 7 -0.000000422 -0.000001151 0.000004300 9 7 -0.000000376 0.000002693 -0.000000041 10 6 -0.000000004 -0.000000038 0.000000079 11 6 0.000000219 -0.000000424 -0.000001362 12 6 0.000000016 -0.000001166 0.000001062 13 6 -0.000000004 0.000000058 0.000000031 14 6 0.000000190 0.000000787 -0.000002314 15 6 0.000000215 -0.000000805 -0.000001270 16 6 0.000000168 -0.000000969 -0.000000259 17 6 -0.000000206 0.000001288 0.000000300 18 6 0.000000255 -0.000000742 -0.000001185 19 6 0.000000165 -0.000000877 -0.000000304 20 6 -0.000000224 0.000001433 0.000000258 21 6 -0.000000177 -0.000001735 0.000003144 22 6 0.000000452 -0.000002003 -0.000001615 23 6 -0.000000061 0.000000341 -0.000000069 24 6 0.000000155 0.000000006 -0.000000979 25 6 -0.000000514 -0.000000027 0.000004164 26 6 0.000000166 -0.000000591 -0.000001213 27 6 -0.000000115 0.000001284 -0.000000499 28 6 0.000000087 0.000000076 -0.000000859 29 6 -0.000000283 0.000002013 -0.000000355 30 6 -0.000000151 0.000001391 -0.000000479 31 6 -0.000000145 0.000002158 -0.000000299 32 1 0.000000385 -0.000001214 -0.000001665 33 1 0.000000025 -0.000001216 0.000001135 34 1 0.000000190 -0.000002149 0.000000752 35 1 0.000000035 0.000001648 -0.000001988 36 1 0.000000154 0.000001094 -0.000002339 37 1 0.000000353 0.000000525 -0.000003289 38 1 -0.000000349 0.000001184 0.000001428 39 1 -0.000000352 0.000002118 0.000000522 40 1 0.000000298 -0.000001721 -0.000000559 41 1 -0.000000380 0.000002371 0.000000464 42 1 -0.000000010 -0.000002698 0.000002846 43 1 0.000000575 -0.000002763 -0.000001743 44 1 -0.000000739 0.000000757 0.000004917 45 1 0.000000423 -0.000001600 -0.000001517 46 1 -0.000000179 0.000001768 -0.000000430 47 1 0.000000210 -0.000000365 -0.000001085 48 1 -0.000000388 0.000003021 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004917 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000015 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 44 DE= -4.55D-12 DEPred=-8.12D-12 R= 5.60D-01 Trust test= 5.60D-01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00075 0.00241 0.00332 0.00433 0.00506 Eigenvalues --- 0.00743 0.00963 0.01308 0.01370 0.01473 Eigenvalues --- 0.01746 0.01778 0.01880 0.01998 0.02018 Eigenvalues --- 0.02081 0.02088 0.02104 0.02122 0.02129 Eigenvalues --- 0.02131 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02390 Eigenvalues --- 0.02446 0.02522 0.02932 0.03770 0.04638 Eigenvalues --- 0.04787 0.04928 0.05405 0.05513 0.05568 Eigenvalues --- 0.05621 0.05829 0.05862 0.06532 0.07242 Eigenvalues --- 0.08002 0.08262 0.08280 0.09444 0.12420 Eigenvalues --- 0.14228 0.15301 0.15457 0.15974 0.15997 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16025 0.16079 0.16126 0.16238 0.17170 Eigenvalues --- 0.18054 0.18904 0.19799 0.20405 0.21957 Eigenvalues --- 0.22332 0.22707 0.22987 0.23906 0.23927 Eigenvalues --- 0.24077 0.24442 0.24867 0.24952 0.25003 Eigenvalues --- 0.25196 0.25422 0.25764 0.26038 0.26543 Eigenvalues --- 0.26875 0.27772 0.28552 0.29439 0.30606 Eigenvalues --- 0.31301 0.31643 0.32684 0.34286 0.34426 Eigenvalues --- 0.34551 0.34652 0.34705 0.34819 0.35118 Eigenvalues --- 0.35223 0.35434 0.35460 0.35505 0.35535 Eigenvalues --- 0.35621 0.35672 0.35716 0.35936 0.36068 Eigenvalues --- 0.36139 0.40761 0.40931 0.41236 0.41852 Eigenvalues --- 0.42072 0.42669 0.43998 0.44318 0.44945 Eigenvalues --- 0.45674 0.46139 0.46493 0.46838 0.47148 Eigenvalues --- 0.47195 0.48108 0.48409 0.49517 0.50616 Eigenvalues --- 0.51268 0.53148 0.53799 0.55082 0.59452 Eigenvalues --- 0.62591 0.63132 1.25591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.97679280D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.46277262D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 -0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 -0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 0.00000 0.00000 0.00000 0.00000 2.90992 R20 2.85807 0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 -0.00000 0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 -0.00000 0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 0.00000 0.00000 0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 0.00000 0.00000 0.00000 2.65892 R41 2.65792 -0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 0.00000 0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 0.00000 0.00000 2.62421 R46 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 -0.00000 0.00000 0.00000 0.00000 1.55726 A2 1.87676 -0.00000 0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A4 1.90635 0.00000 0.00000 0.00000 0.00000 1.90635 A5 2.27583 -0.00000 0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 -0.00000 0.00000 0.00000 0.00000 1.96332 A7 1.79246 -0.00000 0.00000 -0.00000 -0.00000 1.79246 A8 1.79271 -0.00000 0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A10 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A11 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A12 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94472 0.00000 0.00000 0.00000 0.00000 1.94472 A16 1.97895 -0.00000 0.00000 0.00000 0.00000 1.97895 A17 1.85203 -0.00000 0.00000 -0.00000 -0.00000 1.85203 A18 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A19 1.89630 -0.00000 0.00000 -0.00000 -0.00000 1.89630 A20 1.86947 -0.00000 0.00000 -0.00000 -0.00000 1.86947 A21 1.95467 -0.00000 0.00000 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0.00873 -0.00000 0.00000 -0.00001 -0.00001 0.00873 D103 0.00289 0.00000 0.00000 -0.00000 -0.00000 0.00289 D104 -3.13355 0.00000 0.00000 -0.00000 -0.00000 -3.13355 D105 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D106 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D107 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D108 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D109 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D110 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D111 3.13490 -0.00000 0.00000 0.00000 0.00000 3.13491 D112 -0.00419 -0.00000 0.00000 0.00000 0.00000 -0.00418 D113 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D114 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D119 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D120 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.759397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760206 -1.786983 2.573199 2 9 0 -3.575328 -1.121626 1.750309 3 9 0 -7.052019 -1.123889 -1.407997 4 8 0 -0.882085 0.264052 -1.287074 5 7 0 -2.113390 2.063886 0.703611 6 7 0 1.549351 -1.024318 0.243226 7 7 0 -1.792719 2.767606 -0.418299 8 7 0 -3.440394 3.816832 0.723933 9 7 0 8.659376 1.015518 -1.650499 10 6 0 -1.571357 -0.221111 -0.150473 11 6 0 -0.894225 -1.580158 0.257935 12 6 0 -1.434171 0.809627 1.006347 13 6 0 -3.057847 -0.467769 -0.480511 14 6 0 -0.816759 -2.550793 -0.934977 15 6 0 0.477709 -1.407051 0.870521 16 6 0 -3.986655 -0.901714 0.470497 17 6 0 -3.548478 -0.268646 -1.777102 18 6 0 2.663055 -0.995922 1.065845 19 6 0 -5.327246 -1.129527 0.193765 20 6 0 -4.886522 -0.483617 -2.107289 21 6 0 -3.096502 2.706226 1.364446 22 6 0 2.422521 -1.378199 2.364389 23 6 0 -5.754061 -0.910631 -1.110508 24 6 0 3.957327 -0.572020 0.501145 25 6 0 -2.619571 3.803940 -0.358960 26 6 0 5.141378 -0.598543 1.260802 27 6 0 4.022631 -0.126412 -0.831312 28 6 0 6.349931 -0.191724 0.713633 29 6 0 5.226688 0.282333 -1.389505 30 6 0 6.401928 0.253342 -0.619598 31 6 0 7.646824 0.673583 -1.188533 32 1 0 -1.536114 -2.020296 1.025656 33 1 0 -0.374382 1.022708 1.159827 34 1 0 -1.860935 0.424482 1.931414 35 1 0 -0.164972 -2.148265 -1.711232 36 1 0 -1.808820 -2.720313 -1.360392 37 1 0 -0.415479 -3.513224 -0.606392 38 1 0 -1.064910 1.222674 -1.355623 39 1 0 -2.850976 0.056625 -2.539194 40 1 0 -6.007448 -1.463959 0.967294 41 1 0 -5.254019 -0.326064 -3.114653 42 1 0 -3.517350 2.339197 2.289751 43 1 0 3.111582 -1.439258 3.193558 44 1 0 -2.622612 4.571433 -1.120410 45 1 0 5.125343 -0.943934 2.288689 46 1 0 3.113854 -0.104442 -1.420356 47 1 0 7.255460 -0.217843 1.309683 48 1 0 5.263779 0.625000 -2.417809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462814 0.000000 3 F 8.793207 4.697051 0.000000 4 O 4.669643 4.289448 6.325274 0.000000 5 N 5.155783 3.657913 6.245867 2.952684 0.000000 6 N 2.575495 5.342575 8.758997 3.148587 4.812965 7 N 6.017538 4.796529 6.616908 2.802109 1.362620 8 N 7.243450 5.045793 6.480717 4.817816 2.198676 9 N 9.385655 12.877145 15.858241 9.577905 11.076705 10 C 3.912356 2.905133 5.695088 1.415041 2.498893 11 C 2.853132 3.102538 6.395462 2.405891 3.868339 12 C 3.743353 2.977880 6.413093 2.421205 1.458134 13 C 5.063892 2.381570 4.152606 2.433115 2.950156 14 C 3.921418 4.106457 6.413913 2.837533 5.065717 15 C 1.767276 4.157235 7.872015 3.049072 4.334634 16 C 5.266664 1.362157 3.602022 3.753188 3.515429 17 C 6.308345 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277079 10.025914 4.437542 5.684018 19 C 6.568944 2.343524 2.353831 4.888190 4.559243 20 C 7.449246 4.123997 2.363965 4.155392 4.699062 21 C 6.043526 3.876934 6.164603 4.230652 1.347521 22 C 1.724527 6.034659 10.201102 5.191396 5.931325 23 C 7.534810 3.602176 1.348583 5.014699 5.039172 24 C 3.998890 7.655284 11.187273 5.226533 6.621374 25 C 7.160926 5.442765 6.710482 4.051057 2.100729 26 C 4.725403 8.746096 12.493094 6.596805 7.747944 27 C 4.999160 8.086050 11.134424 4.941297 6.693590 28 C 6.103102 10.022483 13.600827 7.517487 8.758748 29 C 6.319379 9.450134 12.358983 6.109659 7.837845 30 C 6.796021 10.346624 13.547215 7.314539 8.805657 31 C 8.223777 11.738665 14.809965 8.539304 10.038672 32 H 2.778923 2.343315 6.095197 3.315828 4.137330 33 H 3.343542 3.897807 7.469434 2.611637 2.077579 34 H 3.488960 2.315684 6.363684 3.367871 2.063706 35 H 4.398048 4.966566 6.969412 2.552142 5.231636 36 H 4.790003 3.918266 5.481056 3.125803 5.219332 37 H 3.804201 4.610686 7.098955 3.866376 5.975213 38 H 5.274914 4.630848 6.430752 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342512 3.884445 40 H 6.963075 2.577889 2.617019 5.859825 5.261074 41 H 8.405763 5.207569 2.604227 4.775153 5.491316 42 H 5.950058 3.503093 6.177393 4.903522 2.136057 43 H 2.456568 6.848257 11.161208 6.239127 6.765514 44 H 8.094174 6.446675 7.220737 4.648736 3.142316 45 H 4.454896 8.719123 12.727373 7.094681 7.997419 46 H 4.931438 7.472144 10.216868 4.015106 6.044580 47 H 6.800514 10.877359 14.591458 8.555407 9.661726 48 H 7.142127 9.927423 12.480273 6.259431 8.138567 6 7 8 9 10 6 N 0.000000 7 N 5.097621 0.000000 8 N 6.968887 2.262831 0.000000 9 N 7.635416 10.669322 12.644752 0.000000 10 C 3.246377 3.008847 4.534630 10.413800 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572360 12 C 3.584287 2.447827 3.626014 10.439392 1.555465 13 C 4.696788 3.474489 4.467084 11.868544 1.542536 14 C 3.052338 5.431835 7.083933 10.150255 2.571437 15 C 1.299385 4.923786 6.531614 8.897419 2.578285 16 C 5.542025 4.366603 4.756817 12.965203 2.585050 17 C 5.535398 3.761365 4.791450 12.275863 2.560701 18 C 1.384862 6.018368 7.780206 6.883334 4.473255 19 C 6.877580 5.296712 5.320504 14.269833 3.879487 20 C 6.872973 4.795285 5.347987 13.636254 3.858543 21 C 6.062841 2.209479 1.327390 12.253533 3.631851 22 C 2.320988 6.534470 8.003326 7.794073 4.859470 23 C 7.428684 5.449845 5.573790 14.551591 4.346506 24 C 2.463624 6.712787 8.604530 5.409170 5.578001 25 C 6.407388 1.327100 1.358887 11.690083 4.164523 26 C 3.757579 7.888729 9.665949 4.843262 6.869859 27 C 2.842179 6.508780 8.582815 4.845047 5.636064 28 C 4.894901 8.737371 10.579182 3.518536 7.968334 29 C 4.230361 7.509454 9.595708 3.519805 6.928353 30 C 5.091599 8.574047 10.553428 2.596101 8.001154 31 C 6.489374 9.699648 11.681779 1.164300 9.319491 32 H 3.335306 5.007480 6.147307 10.969321 2.149788 33 H 2.954864 2.747150 4.171039 9.460802 2.167192 34 H 4.071738 3.319042 3.932016 11.129078 2.198840 35 H 2.832326 5.337324 7.227780 9.374558 2.850931 36 H 4.089658 5.568218 7.052709 11.118621 2.786809 37 H 3.282844 6.432807 8.040498 10.195718 3.518796 38 H 3.799955 1.948101 4.086213 9.730961 1.947663 39 H 5.317253 3.601044 5.013439 11.584363 2.724068 40 H 7.604129 6.131065 5.876712 15.103522 4.740567 41 H 7.618974 5.368586 5.931911 14.054400 4.728570 42 H 6.416616 3.239046 2.154324 12.866638 4.036924 43 H 3.364104 7.402391 8.755223 7.763301 5.881866 44 H 7.111765 2.106056 2.154017 11.840979 5.001438 45 H 4.120449 8.304390 9.923972 5.643231 7.163643 46 H 2.461980 5.772974 7.933003 5.662164 4.855658 47 H 5.860666 9.683406 11.446528 3.500691 8.946774 48 H 4.857811 7.640874 9.788818 3.503049 7.250917 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657822 4.951369 18 C 3.694360 4.477813 5.949696 4.304651 2.232245 19 C 4.456327 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825550 2.447593 4.712803 6.204438 21 C 4.944439 2.547286 3.671458 6.174206 5.471562 22 C 3.934303 4.637341 6.241536 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961154 5.588598 7.084291 5.363756 3.597424 25 C 5.687345 3.497878 4.295853 6.630578 6.185402 26 C 6.196597 6.729452 8.383112 6.643201 4.749296 27 C 5.241690 5.833511 7.097377 5.413692 4.135547 28 C 7.390075 7.853701 9.487279 7.722989 5.998719 29 C 6.606703 7.098252 8.367942 6.690026 5.523997 30 C 7.574011 8.022318 9.488240 7.750618 6.330382 31 C 8.951042 9.343472 10.788603 9.060526 7.743705 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784535 1.089134 2.836563 4.261310 3.154245 35 H 2.175357 4.212508 3.564753 1.090609 2.761863 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723054 38 H 3.238606 2.426080 2.755942 3.804941 3.775029 39 H 3.785745 3.891684 2.134469 3.675620 4.984841 40 H 5.163500 5.107404 3.433464 5.634101 6.486128 41 H 5.652867 5.732684 3.432485 5.421226 7.064195 42 H 5.135212 2.885541 3.970460 6.450122 5.657657 43 H 4.968322 5.523155 7.245994 5.806219 3.512097 44 H 6.536759 4.481815 5.098279 7.349938 7.022682 45 H 6.384665 6.909891 8.652156 6.948568 4.881207 46 H 4.589019 5.235354 6.253415 4.655099 3.727488 47 H 8.329432 8.755420 10.470509 8.697233 6.895287 48 H 7.067061 7.524723 8.613752 7.018361 6.152139 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869820 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205325 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043035 22 C 6.700104 7.350910 1.374849 8.051852 8.615004 23 C 2.371367 2.391879 8.694345 1.389682 1.388717 24 C 7.950879 7.849812 1.474353 9.306373 9.220922 25 C 4.969918 4.411343 7.278385 5.654742 5.155469 26 C 9.167195 9.211476 2.517538 10.536251 10.579037 27 C 8.151347 7.631280 2.490723 9.459240 9.007149 28 C 10.363792 10.207261 3.789965 11.726303 11.588817 29 C 9.473503 8.800985 3.772916 10.765018 10.167542 30 C 10.509287 10.031095 4.287254 11.838387 11.409883 31 C 11.856296 11.250289 5.719040 13.171501 12.620142 32 H 2.750378 3.869540 4.322497 3.982234 4.837557 33 H 4.150553 4.513096 3.648249 5.486005 5.770829 34 H 2.900303 4.132955 4.820087 4.177281 5.127372 35 H 4.573739 3.871100 4.127686 5.596062 5.022046 36 H 3.376747 3.034918 5.371947 4.162370 3.877231 37 H 4.553347 4.659778 4.313996 5.517945 5.605483 38 H 4.047756 2.927420 4.968239 5.108910 4.252193 39 H 3.356548 1.083095 6.671484 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978048 3.405370 1.083817 42 H 3.746123 4.831264 7.128701 4.438573 5.401561 43 H 7.621613 8.392508 2.219208 8.961501 9.642712 44 H 5.860625 4.971402 7.982069 6.445389 5.626077 45 H 9.291723 9.603221 2.749711 10.662071 10.944129 46 H 7.391088 6.673896 2.679394 8.654961 8.038760 47 H 11.294115 11.236364 4.664230 12.664948 12.616420 48 H 9.810386 8.880596 4.639719 11.048461 10.215384 21 22 23 24 25 21 C 0.000000 22 C 6.938446 0.000000 23 C 5.125394 8.896629 0.000000 24 C 7.826154 2.545041 9.850032 0.000000 25 C 2.098229 7.726182 5.711131 7.946345 0.000000 26 C 8.876649 3.036108 11.154868 1.407039 9.068507 27 C 7.970398 3.786797 9.812067 1.406511 7.732376 28 C 9.902361 4.422360 12.261767 2.431939 9.877639 29 C 9.095878 4.971162 11.048884 2.432233 8.661843 30 C 10.008658 5.234672 12.221452 2.813070 9.698563 31 C 11.228018 6.642771 13.494426 4.244871 10.765045 32 H 4.988947 4.227917 4.856504 5.705305 6.083811 33 H 3.207186 3.877885 6.150867 4.662695 3.883663 34 H 2.656019 4.667453 5.117836 6.073784 4.152358 35 H 6.451336 4.888641 5.755911 4.936852 6.578939 36 H 6.207269 5.794782 4.347679 6.428758 6.650267 37 H 7.053626 4.630131 5.960543 5.385049 7.645923 38 H 3.705005 5.724090 5.157441 5.647245 3.173837 39 H 4.724306 7.342589 3.377074 7.482769 4.341582 40 H 5.101154 8.545385 2.165096 10.015467 6.402141 41 H 5.823399 9.489792 2.146708 9.898655 5.620595 42 H 1.080747 7.007615 5.208264 8.218582 3.157079 43 H 7.685766 1.079840 9.869349 2.952368 8.541524 44 H 3.142940 8.543729 6.313405 8.507652 1.081138 45 H 9.043043 2.738533 11.398117 2.167464 9.462349 46 H 7.363660 4.052739 8.909874 2.149940 7.019556 47 H 10.757151 5.080958 13.250845 3.414214 10.792374 48 H 9.409104 5.912273 11.200892 3.414669 8.745955 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728589 2.459456 2.459781 1.431802 32 H 6.831220 6.159121 8.101280 7.541260 8.419549 33 H 5.749979 4.961737 6.847650 6.198325 7.048167 34 H 7.108352 6.523227 8.323521 7.828353 8.649384 35 H 6.276303 4.732671 7.221633 5.922948 7.076974 36 H 7.725141 6.404222 8.789798 7.649516 8.764004 37 H 6.546789 5.587299 7.651510 6.844967 7.788725 38 H 6.977143 5.289424 7.827018 6.361572 7.565382 39 H 8.873947 7.084972 9.762133 8.162192 9.451972 40 H 11.186215 10.277475 12.425286 11.610764 12.627745 41 H 11.281982 9.555613 12.219880 10.639150 11.934073 42 H 9.201229 8.524763 10.307907 9.706998 10.545482 43 H 2.926161 4.330492 4.265357 5.333106 5.313326 44 H 9.626960 8.143253 10.322688 8.948759 10.016938 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397587 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365191 3.259984 0.000000 34 H 10.009675 2.627326 1.778500 0.000000 35 H 8.322272 3.063815 4.282745 4.771183 0.000000 36 H 10.047749 2.501522 4.734904 4.552849 1.775546 37 H 9.103240 2.479564 4.867844 4.902584 1.773849 38 H 8.730620 4.050849 2.616162 3.474965 3.507075 39 H 10.602298 4.330198 4.555171 4.593673 3.572348 40 H 13.987702 4.506189 6.160521 4.657178 6.463536 41 H 13.082086 5.816820 6.625800 6.126918 5.584658 42 H 11.811499 4.952617 3.590003 2.557001 6.883576 43 H 6.650958 5.161248 4.727503 5.458246 5.940999 44 H 10.984497 7.016905 4.779902 5.204900 7.179373 45 H 4.589696 6.865043 5.948864 7.127993 6.740714 46 H 4.605093 5.592465 4.482811 6.021847 3.874600 47 H 2.681210 8.978935 7.731488 9.160119 8.241072 48 H 2.681862 8.068059 6.689283 8.349700 6.136904 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012551 4.838578 0.000000 39 H 3.191716 4.734046 2.439373 0.000000 40 H 4.962361 6.160040 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800147 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382648 4.734287 43 H 6.825680 5.584006 6.724880 8.405606 9.386883 44 H 7.340940 8.396268 3.700803 4.737994 7.227833 45 H 8.034546 6.758954 7.502962 9.377166 11.222992 46 H 5.574862 4.973784 4.384916 6.070991 9.526138 47 H 9.775112 8.565873 8.854801 10.818004 13.325717 48 H 7.894992 7.256728 6.444979 8.135541 11.952540 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536413 7.683510 0.000000 44 H 5.906503 4.172844 9.360539 0.000000 45 H 11.717894 9.245274 2.262602 10.103070 0.000000 46 H 8.540553 7.981800 4.803118 7.406808 4.302076 47 H 13.269269 11.115413 4.713021 11.243612 2.454192 48 H 10.583676 10.109788 6.354569 8.913626 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691664 0.0621901 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0469599654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1634 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2507 993. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 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 0.000000506 -0.000002479 -0.000001762 2 9 0.000000353 -0.000002185 -0.000000526 3 9 -0.000000065 0.000000469 -0.000000094 4 8 -0.000000200 0.000001104 0.000000453 5 7 -0.000000167 -0.000001012 0.000002428 6 7 0.000000008 -0.000000107 -0.000001035 7 7 -0.000000416 0.000000174 0.000003078 8 7 -0.000000371 -0.000001110 0.000004236 9 7 -0.000000395 0.000002694 -0.000000031 10 6 0.000000012 -0.000000090 0.000000126 11 6 0.000000249 -0.000000339 -0.000001289 12 6 0.000000028 -0.000001178 0.000001063 13 6 -0.000000010 0.000000085 0.000000038 14 6 0.000000202 0.000000823 -0.000002283 15 6 0.000000391 -0.000000755 -0.000001479 16 6 0.000000155 -0.000000985 -0.000000267 17 6 -0.000000240 0.000001274 0.000000258 18 6 0.000000243 -0.000000732 -0.000001345 19 6 0.000000111 -0.000000877 -0.000000365 20 6 -0.000000249 0.000001427 0.000000269 21 6 -0.000000126 -0.000001784 0.000003112 22 6 0.000000457 -0.000002007 -0.000001502 23 6 0.000000022 0.000000362 -0.000000009 24 6 0.000000098 0.000000003 -0.000001047 25 6 -0.000000601 0.000000039 0.000004160 26 6 0.000000311 -0.000000589 -0.000001152 27 6 -0.000000075 0.000001346 -0.000000605 28 6 0.000000145 0.000000113 -0.000001020 29 6 -0.000000186 0.000002012 -0.000000258 30 6 -0.000000170 0.000001392 -0.000000484 31 6 -0.000000257 0.000002117 -0.000000252 32 1 0.000000380 -0.000001210 -0.000001703 33 1 -0.000000008 -0.000001185 0.000001142 34 1 0.000000190 -0.000002136 0.000000749 35 1 0.000000037 0.000001643 -0.000001997 36 1 0.000000153 0.000001091 -0.000002339 37 1 0.000000354 0.000000535 -0.000003304 38 1 -0.000000330 0.000001180 0.000001430 39 1 -0.000000342 0.000002110 0.000000522 40 1 0.000000316 -0.000001719 -0.000000552 41 1 -0.000000374 0.000002373 0.000000465 42 1 -0.000000017 -0.000002699 0.000002857 43 1 0.000000646 -0.000002727 -0.000001682 44 1 -0.000000738 0.000000752 0.000004917 45 1 0.000000391 -0.000001632 -0.000001469 46 1 -0.000000182 0.000001779 -0.000000411 47 1 0.000000176 -0.000000384 -0.000001074 48 1 -0.000000414 0.000003024 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004917 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000024 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 45 DE= -3.59D-11 DEPred=-2.76D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00076 0.00241 0.00320 0.00444 0.00509 Eigenvalues --- 0.00742 0.00962 0.01306 0.01371 0.01473 Eigenvalues --- 0.01746 0.01781 0.01886 0.01999 0.02018 Eigenvalues --- 0.02081 0.02088 0.02105 0.02122 0.02129 Eigenvalues --- 0.02131 0.02149 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02389 Eigenvalues --- 0.02446 0.02519 0.02932 0.03768 0.04650 Eigenvalues --- 0.04789 0.04925 0.05403 0.05513 0.05567 Eigenvalues --- 0.05621 0.05838 0.05873 0.06531 0.07250 Eigenvalues --- 0.08002 0.08253 0.08280 0.09442 0.12446 Eigenvalues --- 0.14232 0.15329 0.15490 0.15975 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16012 Eigenvalues --- 0.16026 0.16083 0.16124 0.16239 0.17168 Eigenvalues --- 0.18055 0.18943 0.19830 0.20417 0.21960 Eigenvalues --- 0.22338 0.22711 0.23005 0.23904 0.23936 Eigenvalues --- 0.24071 0.24442 0.24873 0.24947 0.25002 Eigenvalues --- 0.25194 0.25424 0.25763 0.26034 0.26540 Eigenvalues --- 0.26852 0.27778 0.28550 0.29441 0.30637 Eigenvalues --- 0.31331 0.31694 0.32736 0.34284 0.34426 Eigenvalues --- 0.34551 0.34656 0.34703 0.34825 0.35123 Eigenvalues --- 0.35223 0.35435 0.35459 0.35512 0.35535 Eigenvalues --- 0.35621 0.35670 0.35716 0.35937 0.36101 Eigenvalues --- 0.36134 0.40752 0.40998 0.41211 0.41842 Eigenvalues --- 0.42066 0.42677 0.43989 0.44303 0.44955 Eigenvalues --- 0.45662 0.46139 0.46519 0.46843 0.47151 Eigenvalues --- 0.47200 0.48093 0.48472 0.49474 0.50629 Eigenvalues --- 0.51258 0.53135 0.53814 0.55089 0.59482 Eigenvalues --- 0.62518 0.63389 1.25627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.17257905D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.63987759D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 -0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 0.00000 0.00000 0.00000 0.00000 2.50840 R14 2.56792 -0.00000 0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 -0.00000 0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 -0.00000 0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 R24 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 0.00000 0.00000 0.00000 0.00000 2.59809 R33 2.78612 0.00000 0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 -0.00000 0.00000 -0.00000 -0.00000 2.62612 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65892 0.00000 0.00000 0.00000 0.00000 2.65892 R41 2.65792 0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R44 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R45 2.62421 -0.00000 0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R47 2.65793 -0.00000 0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 -0.00000 0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 -0.00000 0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 -0.00000 0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 0.00000 0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A4 1.90635 -0.00000 0.00000 -0.00000 -0.00000 1.90635 A5 2.27583 0.00000 0.00000 0.00000 0.00000 2.27583 A6 1.96332 0.00000 0.00000 -0.00000 -0.00000 1.96332 A7 1.79246 0.00000 0.00000 0.00000 0.00000 1.79246 A8 1.79271 0.00000 0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A11 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94472 -0.00000 0.00000 -0.00000 -0.00000 1.94472 A16 1.97895 0.00000 0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 0.00000 0.00000 0.00000 0.00000 1.85203 A18 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A19 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A20 1.86947 0.00000 0.00000 0.00000 0.00000 1.86947 A21 1.95467 -0.00000 0.00000 -0.00000 -0.00000 1.95467 A22 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A23 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A24 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14622 0.00000 0.00000 0.00000 0.00000 2.14622 A28 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A29 2.02756 -0.00000 0.00000 -0.00000 -0.00000 2.02756 A30 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A31 1.93236 -0.00000 0.00000 0.00000 0.00000 1.93236 A32 1.91828 0.00000 0.00000 -0.00000 -0.00000 1.91828 A33 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A34 1.89597 -0.00000 0.00000 -0.00000 -0.00000 1.89597 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10671 -0.00000 0.00000 0.00000 0.00000 2.10671 A38 2.19728 -0.00000 0.00000 -0.00000 -0.00000 2.19728 A39 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A40 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 A41 2.16156 -0.00000 0.00000 0.00000 0.00000 2.16156 A42 2.13328 0.00000 0.00000 0.00000 0.00000 2.13328 A43 2.05839 -0.00000 0.00000 -0.00000 -0.00000 2.05839 A44 2.09150 0.00000 0.00000 -0.00000 -0.00000 2.09150 A45 1.99834 -0.00000 0.00000 0.00000 0.00000 1.99835 A46 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A47 2.20842 -0.00000 0.00000 -0.00000 -0.00000 2.20842 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11183 -0.00000 0.00000 -0.00000 -0.00000 2.11183 A50 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A51 2.06774 0.00000 0.00000 -0.00000 -0.00000 2.06774 A52 2.12103 -0.00000 0.00000 0.00000 0.00000 2.12103 A53 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A54 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20979 -0.00000 0.00000 -0.00000 -0.00000 2.20979 A57 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A58 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A59 2.25148 0.00000 0.00000 -0.00000 -0.00000 2.25148 A60 2.06887 -0.00000 0.00000 0.00000 0.00000 2.06887 A61 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A62 2.12966 0.00000 0.00000 -0.00000 -0.00000 2.12966 A63 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A64 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A65 2.06960 -0.00000 0.00000 0.00000 0.00000 2.06960 A66 2.00357 -0.00000 0.00000 -0.00000 -0.00000 2.00357 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15655 0.00000 0.00000 0.00000 0.00000 2.15655 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A71 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A72 2.11100 -0.00000 0.00000 -0.00000 -0.00000 2.11100 A73 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A75 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A76 2.09842 -0.00000 0.00000 0.00000 0.00000 2.09842 A77 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A78 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A79 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09831 -0.00000 0.00000 -0.00000 -0.00000 2.09831 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D1 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.11339 -0.00000 0.00000 -0.00000 -0.00000 3.11339 D3 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D4 3.13522 -0.00000 0.00000 -0.00001 -0.00001 3.13521 D5 -2.79442 -0.00000 0.00000 0.00000 0.00000 -2.79442 D6 -0.71685 0.00000 0.00000 -0.00000 -0.00000 -0.71685 D7 1.40812 0.00000 0.00000 0.00000 0.00000 1.40812 D8 3.12140 -0.00000 0.00000 0.00000 0.00000 3.12140 D9 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D10 -0.99039 -0.00000 0.00000 -0.00000 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D102 0.00873 0.00000 0.00000 0.00001 0.00001 0.00874 D103 0.00289 -0.00000 0.00000 0.00000 0.00000 0.00289 D104 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13354 D105 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D106 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D107 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D108 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D109 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D110 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D111 3.13491 0.00000 0.00000 -0.00001 -0.00001 3.13490 D112 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D113 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D114 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D119 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D120 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D121 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.087879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786971 2.573211 2 9 0 -3.575332 -1.121614 1.750315 3 9 0 -7.052016 -1.123898 -1.408000 4 8 0 -0.882082 0.264040 -1.287074 5 7 0 -2.113388 2.063889 0.703597 6 7 0 1.549350 -1.024319 0.243233 7 7 0 -1.792714 2.767602 -0.418316 8 7 0 -3.440390 3.816838 0.723906 9 7 0 8.659369 1.015534 -1.650499 10 6 0 -1.571357 -0.221114 -0.150470 11 6 0 -0.894226 -1.580159 0.257948 12 6 0 -1.434171 0.809631 1.006343 13 6 0 -3.057846 -0.467773 -0.480509 14 6 0 -0.816760 -2.550802 -0.934958 15 6 0 0.477708 -1.407048 0.870531 16 6 0 -3.986656 -0.901710 0.470500 17 6 0 -3.548474 -0.268660 -1.777103 18 6 0 2.663055 -0.995921 1.065850 19 6 0 -5.327247 -1.129525 0.193767 20 6 0 -4.886518 -0.483632 -2.107291 21 6 0 -3.096501 2.706235 1.364426 22 6 0 2.422522 -1.378190 2.364397 23 6 0 -5.754059 -0.910638 -1.110509 24 6 0 3.957326 -0.572020 0.501146 25 6 0 -2.619566 3.803937 -0.358986 26 6 0 5.141391 -0.598615 1.260779 27 6 0 4.022614 -0.126340 -0.831287 28 6 0 6.349942 -0.191792 0.713609 29 6 0 5.226669 0.282410 -1.389480 30 6 0 6.401923 0.253349 -0.619598 31 6 0 7.646818 0.673595 -1.188532 32 1 0 -1.536115 -2.020291 1.025671 33 1 0 -0.374382 1.022713 1.159823 34 1 0 -1.860937 0.424493 1.931412 35 1 0 -0.164974 -2.148278 -1.711216 36 1 0 -1.808822 -2.720324 -1.360371 37 1 0 -0.415480 -3.513230 -0.606367 38 1 0 -1.064906 1.222662 -1.355629 39 1 0 -2.850970 0.056605 -2.539196 40 1 0 -6.007450 -1.463951 0.967297 41 1 0 -5.254012 -0.326087 -3.114657 42 1 0 -3.517351 2.339213 2.289733 43 1 0 3.111584 -1.439237 3.193566 44 1 0 -2.622604 4.571425 -1.120440 45 1 0 5.125368 -0.944071 2.288645 46 1 0 3.113826 -0.104316 -1.420312 47 1 0 7.255483 -0.217967 1.309639 48 1 0 5.263748 0.625135 -2.417765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462821 0.000000 3 F 8.793211 4.697051 0.000000 4 O 4.669642 4.289448 6.325274 0.000000 5 N 5.155787 3.657913 6.245869 2.952684 0.000000 6 N 2.575496 5.342577 8.758995 3.148582 4.812964 7 N 6.017540 4.796529 6.616911 2.802109 1.362620 8 N 7.243454 5.045793 6.480720 4.817816 2.198676 9 N 9.385654 12.877144 15.858234 9.577896 11.076692 10 C 3.912358 2.905134 5.695088 1.415041 2.498893 11 C 2.853133 3.102540 6.395462 2.405890 3.868339 12 C 3.743357 2.977881 6.413094 2.421205 1.458134 13 C 5.063894 2.381570 4.152606 2.433115 2.950156 14 C 3.921417 4.106457 6.413910 2.837532 5.065717 15 C 1.767276 4.157238 7.872015 3.049069 4.334634 16 C 5.266669 1.362157 3.602022 3.753188 3.515430 17 C 6.308347 3.629177 3.625256 2.762887 3.695150 18 C 2.553179 6.277083 10.025913 4.437538 5.684019 19 C 6.568949 2.343524 2.353831 4.888190 4.559244 20 C 7.449248 4.123997 2.363965 4.155392 4.699064 21 C 6.043531 3.876933 6.164606 4.230652 1.347521 22 C 1.724527 6.034666 10.201104 5.191393 5.931328 23 C 7.534814 3.602176 1.348583 5.014699 5.039174 24 C 3.998890 7.655287 11.187271 5.226528 6.621373 25 C 7.160929 5.442765 6.710485 4.051057 2.100729 26 C 4.725403 8.746110 12.493098 6.596814 7.747981 27 C 4.999160 8.086039 11.134413 4.941273 6.693542 28 C 6.103101 10.022495 13.600829 7.517492 8.758777 29 C 6.319378 9.450124 12.358971 6.109637 7.837799 30 C 6.796020 10.346625 13.547210 7.314531 8.805648 31 C 8.223776 11.738665 14.809959 8.539296 10.038660 32 H 2.778924 2.343317 6.095198 3.315828 4.137330 33 H 3.343544 3.897807 7.469435 2.611637 2.077579 34 H 3.488965 2.315685 6.363686 3.367871 2.063706 35 H 4.398047 4.966566 6.969408 2.552140 5.231634 36 H 4.790002 3.918265 5.481053 3.125804 5.219332 37 H 3.804199 4.610688 7.098953 3.866375 5.975212 38 H 5.274914 4.630849 6.430753 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342512 3.884446 40 H 6.963081 2.577889 2.617019 5.859825 5.261075 41 H 8.405764 5.207569 2.604227 4.775153 5.491318 42 H 5.950064 3.503092 6.177396 4.903522 2.136057 43 H 2.456569 6.848264 11.161211 6.239123 6.765514 44 H 8.094175 6.446675 7.220740 4.648736 3.142316 45 H 4.454894 8.719147 12.727381 7.094699 7.997487 46 H 4.931437 7.472122 10.216851 4.015061 6.044491 47 H 6.800513 10.877377 14.591464 8.555420 9.661775 48 H 7.142126 9.927405 12.480257 6.259399 8.138492 6 7 8 9 10 6 N 0.000000 7 N 5.097618 0.000000 8 N 6.968885 2.262831 0.000000 9 N 7.635417 10.669304 12.644733 0.000000 10 C 3.246375 3.008847 4.534630 10.413795 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584286 2.447827 3.626014 10.439384 1.555465 13 C 4.696787 3.474490 4.467085 11.868538 1.542536 14 C 3.052337 5.431835 7.083933 10.150260 2.571436 15 C 1.299385 4.923784 6.531614 8.897419 2.578285 16 C 5.542025 4.366603 4.756818 12.965200 2.585050 17 C 5.535394 3.761367 4.791453 12.275855 2.560701 18 C 1.384862 6.018366 7.780207 6.883333 4.473254 19 C 6.877579 5.296713 5.320506 14.269828 3.879487 20 C 6.872969 4.795287 5.347990 13.636246 3.858543 21 C 6.062841 2.209479 1.327390 12.253518 3.631851 22 C 2.320989 6.534470 8.003328 7.794071 4.859470 23 C 7.428682 5.449847 5.573793 14.551584 4.346506 24 C 2.463624 6.712783 8.604528 5.409169 5.577999 25 C 6.407385 1.327100 1.358887 11.690062 4.164523 26 C 3.757577 7.888764 9.665993 4.843262 6.869870 27 C 2.842182 6.508724 8.582757 4.845046 5.636045 28 C 4.894900 8.737398 10.579217 3.518536 7.968342 29 C 4.230363 7.509400 9.595650 3.519805 6.928336 30 C 5.091599 8.574035 10.553416 2.596101 8.001149 31 C 6.489374 9.699632 11.681763 1.164300 9.319486 32 H 3.335306 5.007480 6.147308 10.969321 2.149788 33 H 2.954865 2.747149 4.171039 9.460793 2.167192 34 H 4.071739 3.319042 3.932016 11.129072 2.198840 35 H 2.832325 5.337322 7.227778 9.374563 2.850930 36 H 4.089657 5.568219 7.052710 11.118625 2.786809 37 H 3.282843 6.432806 8.040498 10.195725 3.518796 38 H 3.799950 1.948101 4.086213 9.730949 1.947663 39 H 5.317248 3.601047 5.013442 11.584353 2.724068 40 H 7.604129 6.131066 5.876714 15.103519 4.740567 41 H 7.618969 5.368589 5.931915 14.054390 4.728570 42 H 6.416617 3.239046 2.154324 12.866626 4.036924 43 H 3.364104 7.402387 8.755222 7.763297 5.881865 44 H 7.111762 2.106056 2.154017 11.840955 5.001438 45 H 4.120444 8.304458 9.924056 5.643231 7.163664 46 H 2.461986 5.772871 7.932898 5.662164 4.855623 47 H 5.860664 9.683456 11.446591 3.500691 8.946789 48 H 4.857815 7.640787 9.788723 3.503048 7.250891 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119455 1.398359 3.839669 4.510647 17 C 3.592561 3.657945 1.400542 3.657819 4.951367 18 C 3.694360 4.477814 5.949696 4.304649 2.232245 19 C 4.456328 4.424550 2.458199 4.861948 5.850857 20 C 4.768135 4.825551 2.447593 4.712800 6.204437 21 C 4.944439 2.547287 3.671458 6.174206 5.471563 22 C 3.934303 4.637343 6.241537 4.770085 2.452503 23 C 5.093025 5.108994 2.804031 5.205562 6.557885 24 C 4.961154 5.588598 7.084289 5.363755 3.597424 25 C 5.687345 3.497878 4.295854 6.630578 6.185401 26 C 6.196594 6.729481 8.383120 6.643181 4.749294 27 C 5.241693 5.833475 7.097362 5.413715 4.135548 28 C 7.390073 7.853723 9.487285 7.722974 5.998717 29 C 6.606705 7.098220 8.367927 6.690047 5.523999 30 C 7.574011 8.022313 9.488235 7.750620 6.330382 31 C 8.951042 9.343465 10.788598 9.060529 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836564 4.261310 3.154246 35 H 2.175356 4.212507 3.564750 1.090609 2.761862 36 H 2.180692 4.266414 2.721802 1.092657 3.453959 37 H 2.170945 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775027 39 H 3.785743 3.891685 2.134469 3.675617 4.984839 40 H 5.163501 5.107405 3.433464 5.634100 6.486130 41 H 5.652866 5.732686 3.432485 5.421222 7.064193 42 H 5.135212 2.885541 3.970460 6.450122 5.657659 43 H 4.968323 5.523155 7.245995 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384658 6.909944 8.652172 6.948532 4.881203 46 H 4.589025 5.235287 6.253388 4.655144 3.727491 47 H 8.329429 8.755457 10.470520 8.697209 6.895286 48 H 7.067065 7.524671 8.613730 7.018396 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676974 6.869817 0.000000 19 C 1.387683 2.790959 8.038862 0.000000 20 C 2.762163 1.394847 8.205322 2.430285 0.000000 21 C 3.822139 4.350113 6.853290 4.589087 5.043038 22 C 6.700108 7.350910 1.374849 8.051856 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849808 1.474353 9.306373 9.220918 25 C 4.969919 4.411346 7.278384 5.654743 5.155472 26 C 9.167205 9.211479 2.517538 10.536259 10.579039 27 C 8.151335 7.631265 2.490723 9.459229 9.007135 28 C 10.363800 10.207262 3.789965 11.726309 11.588818 29 C 9.473491 8.800970 3.772916 10.765007 10.167528 30 C 10.509284 10.031088 4.287254 11.838384 11.409877 31 C 11.856293 11.250281 5.719039 13.171497 12.620135 32 H 2.750379 3.869540 4.322497 3.982236 4.837558 33 H 4.150553 4.513096 3.648251 5.486006 5.770830 34 H 2.900304 4.132956 4.820091 4.177282 5.127373 35 H 4.573737 3.871095 4.127684 5.596059 5.022041 36 H 3.376745 3.034916 5.371945 4.162367 3.877228 37 H 4.553348 4.659776 4.313993 5.517945 5.605481 38 H 4.047756 2.927421 4.968236 5.108910 4.252194 39 H 3.356548 1.083095 6.671479 3.874008 2.149850 40 H 2.155582 3.873889 8.683688 1.082989 3.416227 41 H 3.845892 2.168227 8.978044 3.405370 1.083817 42 H 3.746123 4.831265 7.128705 4.438574 5.401564 43 H 7.621617 8.392507 2.219208 8.961506 9.642713 44 H 5.860626 4.971404 7.982067 6.445391 5.626081 45 H 9.291740 9.603230 2.749710 10.662086 10.944136 46 H 7.391065 6.673870 2.679394 8.654941 8.038739 47 H 11.294129 11.236371 4.664229 12.664959 12.616425 48 H 9.810367 8.880573 4.639719 11.048443 10.215364 21 22 23 24 25 21 C 0.000000 22 C 6.938450 0.000000 23 C 5.125396 8.896631 0.000000 24 C 7.826154 2.545041 9.850030 0.000000 25 C 2.098229 7.726183 5.711134 7.946341 0.000000 26 C 8.876691 3.036108 11.154873 1.407039 9.068547 27 C 7.970347 3.786795 9.812055 1.406511 7.732315 28 C 9.902394 4.422360 12.261769 2.431939 9.877671 29 C 9.095828 4.971159 11.048872 2.432232 8.661782 30 C 10.008649 5.234670 12.221447 2.813069 9.698549 31 C 11.228006 6.642770 13.494420 4.244870 10.765027 32 H 4.988948 4.227918 4.856505 5.705306 6.083812 33 H 3.207186 3.877887 6.150868 4.662695 3.883663 34 H 2.656019 4.667458 5.117837 6.073786 4.152358 35 H 6.451335 4.888640 5.755907 4.936851 6.578937 36 H 6.207268 5.794781 4.347676 6.428757 6.650268 37 H 7.053626 4.630129 5.960542 5.385047 7.645922 38 H 3.705005 5.724088 5.157442 5.647239 3.173837 39 H 4.724308 7.342586 3.377074 7.482763 4.341585 40 H 5.101155 8.545390 2.165096 10.015468 6.402143 41 H 5.823402 9.489791 2.146708 9.898650 5.620599 42 H 1.080747 7.007621 5.208266 8.218584 3.157079 43 H 7.685767 1.079840 9.869352 2.952367 8.541521 44 H 3.142940 8.543729 6.313408 8.507646 1.081138 45 H 9.043122 2.738535 11.398127 2.167463 9.462427 46 H 7.363567 4.052737 8.909854 2.149940 7.019447 47 H 10.757208 5.080958 13.250852 3.414214 10.792433 48 H 9.409023 5.912270 11.200874 3.414669 8.745856 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831217 6.159125 8.101278 7.541263 8.419549 33 H 5.750013 4.961695 6.847676 6.198288 7.048161 34 H 7.108382 6.523196 8.323544 7.828325 8.649381 35 H 6.276283 4.732696 7.221618 5.922971 7.076976 36 H 7.725123 6.404243 8.789784 7.649536 8.764007 37 H 6.546758 5.587334 7.651486 6.844999 7.788728 38 H 6.977160 5.289386 7.827031 6.361536 7.565372 39 H 8.873948 7.084955 9.762133 8.162175 9.451963 40 H 11.186224 10.277466 12.425293 11.610755 12.627744 41 H 11.281982 9.555599 12.219878 10.639135 11.934065 42 H 9.201271 8.524717 10.307940 9.706954 10.545475 43 H 2.926162 4.330487 4.265357 5.333101 5.313323 44 H 9.627000 8.143189 10.322720 8.948694 10.016921 45 H 1.084483 3.408625 2.132192 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148643 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365184 3.259983 0.000000 34 H 10.009670 2.627326 1.778499 0.000000 35 H 8.322275 3.063815 4.282745 4.771182 0.000000 36 H 10.047753 2.501522 4.734905 4.552848 1.775546 37 H 9.103245 2.479565 4.867843 4.902584 1.773849 38 H 8.730609 4.050849 2.616162 3.474965 3.507073 39 H 10.602288 4.330198 4.555172 4.593674 3.572343 40 H 13.987700 4.506191 6.160521 4.657179 6.463533 41 H 13.082077 5.816821 6.625801 6.126920 5.584652 42 H 11.811489 4.952617 3.590003 2.557001 6.883575 43 H 6.650954 5.161250 4.727501 5.458249 5.940999 44 H 10.984477 7.016906 4.779901 5.204900 7.179371 45 H 4.589696 6.865036 5.948927 7.128046 6.740677 46 H 4.605093 5.592472 4.482732 6.021790 3.874653 47 H 2.681210 8.978931 7.731531 9.160156 8.241047 48 H 2.681861 8.068065 6.689224 8.349654 6.136942 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012553 4.838577 0.000000 39 H 3.191714 4.734043 2.439374 0.000000 40 H 4.962358 6.160040 6.086265 4.956909 0.000000 41 H 4.547442 6.313541 4.800147 2.500444 4.304039 42 H 6.468481 7.229114 4.533193 5.382649 4.734288 43 H 6.825681 5.584006 6.724876 8.405603 9.386889 44 H 7.340941 8.396268 3.700803 4.737997 7.227835 45 H 8.034512 6.758896 7.502997 9.377173 11.223007 46 H 5.574904 4.973852 4.384844 6.070962 9.526120 47 H 9.775089 8.565834 8.854826 10.818009 13.325730 48 H 7.895025 7.256781 6.444923 8.135516 11.952525 41 42 43 44 45 41 H 0.000000 42 H 6.271144 0.000000 43 H 10.536413 7.683514 0.000000 44 H 5.906508 4.172844 9.360535 0.000000 45 H 11.717897 9.245353 2.262609 10.103149 0.000000 46 H 8.540533 7.981715 4.803113 7.406693 4.302075 47 H 13.269271 11.115472 4.713022 11.243672 2.454193 48 H 10.583656 10.109713 6.354563 8.913518 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691661 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471817053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3404 443. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2731 1907. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 Conv=0.93D-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 0.000000705 -0.000002382 -0.000001722 2 9 0.000000365 -0.000002168 -0.000000578 3 9 -0.000000101 0.000000470 -0.000000095 4 8 -0.000000213 0.000001141 0.000000419 5 7 -0.000000357 -0.000000895 0.000002538 6 7 0.000000503 0.000000050 -0.000001265 7 7 -0.000000281 0.000000331 0.000002752 8 7 -0.000000332 -0.000001408 0.000004384 9 7 -0.000000221 0.000002743 -0.000000111 10 6 -0.000000081 -0.000000105 0.000000046 11 6 0.000000084 -0.000000349 -0.000001507 12 6 0.000000043 -0.000001310 0.000001038 13 6 -0.000000041 0.000000079 -0.000000027 14 6 0.000000168 0.000000729 -0.000002345 15 6 0.000000124 -0.000000922 -0.000001122 16 6 0.000000250 -0.000000976 -0.000000176 17 6 -0.000000166 0.000001293 0.000000332 18 6 0.000000294 -0.000000743 -0.000000900 19 6 0.000000143 -0.000000883 -0.000000299 20 6 -0.000000198 0.000001451 0.000000234 21 6 -0.000000321 -0.000001547 0.000003221 22 6 0.000000458 -0.000002034 -0.000001746 23 6 -0.000000030 0.000000344 -0.000000044 24 6 0.000000231 -0.000000015 -0.000000835 25 6 -0.000000523 -0.000000055 0.000004195 26 6 0.000000144 -0.000000580 -0.000001264 27 6 -0.000000150 0.000001272 -0.000000493 28 6 -0.000000048 0.000000096 -0.000000917 29 6 -0.000000100 0.000002007 -0.000000338 30 6 0.000000098 0.000001471 -0.000000568 31 6 -0.000000601 0.000002003 -0.000000105 32 1 0.000000379 -0.000001221 -0.000001625 33 1 0.000000085 -0.000001177 0.000001144 34 1 0.000000148 -0.000002165 0.000000785 35 1 0.000000046 0.000001663 -0.000001980 36 1 0.000000158 0.000001094 -0.000002333 37 1 0.000000360 0.000000516 -0.000003285 38 1 -0.000000353 0.000001245 0.000001445 39 1 -0.000000351 0.000002121 0.000000523 40 1 0.000000299 -0.000001727 -0.000000545 41 1 -0.000000383 0.000002377 0.000000455 42 1 0.000000034 -0.000002685 0.000002785 43 1 0.000000475 -0.000002751 -0.000001862 44 1 -0.000000729 0.000000749 0.000004911 45 1 0.000000429 -0.000001552 -0.000001566 46 1 -0.000000205 0.000001754 -0.000000465 47 1 0.000000182 -0.000000351 -0.000001066 48 1 -0.000000416 0.000003002 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000066 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 46 DE= 4.91D-11 DEPred=-8.09D-12 R=-6.07D+00 Trust test=-6.07D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00093 0.00241 0.00326 0.00403 0.00504 Eigenvalues --- 0.00747 0.00963 0.01307 0.01372 0.01471 Eigenvalues --- 0.01746 0.01780 0.01883 0.01998 0.02018 Eigenvalues --- 0.02081 0.02088 0.02106 0.02122 0.02130 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02389 Eigenvalues --- 0.02446 0.02512 0.02931 0.03773 0.04650 Eigenvalues --- 0.04783 0.04926 0.05409 0.05513 0.05564 Eigenvalues --- 0.05622 0.05816 0.05864 0.06533 0.07237 Eigenvalues --- 0.08000 0.08266 0.08280 0.09443 0.12376 Eigenvalues --- 0.14211 0.15277 0.15394 0.15973 0.15993 Eigenvalues --- 0.16001 0.16003 0.16003 0.16006 0.16013 Eigenvalues --- 0.16017 0.16073 0.16125 0.16234 0.17165 Eigenvalues --- 0.18063 0.18822 0.19766 0.20354 0.21953 Eigenvalues --- 0.22337 0.22713 0.22966 0.23906 0.23932 Eigenvalues --- 0.24064 0.24439 0.24849 0.24952 0.25004 Eigenvalues --- 0.25198 0.25430 0.25766 0.26025 0.26544 Eigenvalues --- 0.26873 0.27777 0.28556 0.29445 0.30573 Eigenvalues --- 0.31295 0.31625 0.32716 0.34283 0.34426 Eigenvalues --- 0.34551 0.34652 0.34711 0.34819 0.35120 Eigenvalues --- 0.35210 0.35434 0.35461 0.35479 0.35535 Eigenvalues --- 0.35620 0.35671 0.35718 0.35936 0.36047 Eigenvalues --- 0.36146 0.40629 0.40890 0.41204 0.41859 Eigenvalues --- 0.42068 0.42661 0.43996 0.44288 0.44970 Eigenvalues --- 0.45651 0.46145 0.46462 0.46851 0.47143 Eigenvalues --- 0.47195 0.48141 0.48392 0.49513 0.50698 Eigenvalues --- 0.51262 0.53162 0.53726 0.55068 0.59397 Eigenvalues --- 0.62516 0.62788 1.25385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.75911262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26475 0.73525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 -0.00000 0.00000 -0.00000 3.33967 R2 3.25888 -0.00000 -0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 -0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 -0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 0.00000 -0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 0.00000 0.00000 -0.00000 0.00000 2.45548 R11 2.61701 -0.00000 0.00000 -0.00000 0.00000 2.61701 R12 2.50785 -0.00000 -0.00000 0.00000 -0.00000 2.50785 R13 2.50840 -0.00000 -0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 0.00000 0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 0.00000 0.00000 -0.00000 0.00000 2.97133 R17 2.93940 0.00000 -0.00000 0.00000 0.00000 2.93940 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90992 0.00000 0.00000 0.00000 0.00000 2.90992 R20 2.85807 0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R25 2.64664 -0.00000 -0.00000 0.00000 -0.00000 2.64664 R26 2.06095 0.00000 -0.00000 0.00000 -0.00000 2.06095 R27 2.06482 -0.00000 0.00000 0.00000 0.00000 2.06482 R28 2.06600 0.00000 0.00000 -0.00000 0.00000 2.06600 R29 2.62234 0.00000 -0.00000 0.00000 0.00000 2.62234 R30 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R31 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 -0.00000 -0.00000 0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 0.00000 0.00000 -0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 -0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 -0.00000 0.00000 -0.00000 2.65892 R41 2.65792 0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 -0.00000 0.00000 -0.00000 0.00000 2.04306 R43 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 -0.00000 0.00000 2.62421 R46 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R47 2.65793 -0.00000 0.00000 -0.00000 0.00000 2.65793 R48 2.04923 -0.00000 0.00000 -0.00000 0.00000 2.04923 R49 2.65558 -0.00000 0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.835258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786981 2.573201 2 9 0 -3.575329 -1.121623 1.750311 3 9 0 -7.052019 -1.123889 -1.407997 4 8 0 -0.882084 0.264047 -1.287075 5 7 0 -2.113388 2.063886 0.703607 6 7 0 1.549351 -1.024320 0.243228 7 7 0 -1.792716 2.767605 -0.418304 8 7 0 -3.440391 3.816834 0.723926 9 7 0 8.659373 1.015525 -1.650498 10 6 0 -1.571357 -0.221112 -0.150473 11 6 0 -0.894226 -1.580159 0.257938 12 6 0 -1.434170 0.809627 1.006345 13 6 0 -3.057847 -0.467770 -0.480510 14 6 0 -0.816760 -2.550797 -0.934972 15 6 0 0.477708 -1.407052 0.870523 16 6 0 -3.986655 -0.901713 0.470498 17 6 0 -3.548477 -0.268650 -1.777102 18 6 0 2.663055 -0.995922 1.065846 19 6 0 -5.327246 -1.129526 0.193767 20 6 0 -4.886522 -0.483620 -2.107289 21 6 0 -3.096500 2.706228 1.364440 22 6 0 2.422521 -1.378197 2.364391 23 6 0 -5.754061 -0.910631 -1.110507 24 6 0 3.957326 -0.572020 0.501145 25 6 0 -2.619568 3.803939 -0.358967 26 6 0 5.141381 -0.598561 1.260797 27 6 0 4.022626 -0.126393 -0.831306 28 6 0 6.349933 -0.191740 0.713627 29 6 0 5.226683 0.282354 -1.389499 30 6 0 6.401926 0.253345 -0.619598 31 6 0 7.646822 0.673588 -1.188532 32 1 0 -1.536115 -2.020295 1.025660 33 1 0 -0.374381 1.022708 1.159825 34 1 0 -1.860934 0.424484 1.931413 35 1 0 -0.164974 -2.148269 -1.711229 36 1 0 -1.808821 -2.720316 -1.360386 37 1 0 -0.415480 -3.513227 -0.606386 38 1 0 -1.064908 1.222670 -1.355625 39 1 0 -2.850975 0.056620 -2.539194 40 1 0 -6.007449 -1.463956 0.967296 41 1 0 -5.254018 -0.326069 -3.114653 42 1 0 -3.517349 2.339201 2.289746 43 1 0 3.111582 -1.439252 3.193560 44 1 0 -2.622607 4.571430 -1.120418 45 1 0 5.125349 -0.943969 2.288678 46 1 0 3.113846 -0.104409 -1.420345 47 1 0 7.255465 -0.217874 1.309672 48 1 0 5.263771 0.625036 -2.417797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462815 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669643 4.289448 6.325274 0.000000 5 N 5.155784 3.657913 6.245867 2.952684 0.000000 6 N 2.575496 5.342575 8.758997 3.148586 4.812964 7 N 6.017538 4.796529 6.616909 2.802109 1.362620 8 N 7.243451 5.045793 6.480717 4.817816 2.198676 9 N 9.385654 12.877144 15.858239 9.577902 11.076699 10 C 3.912356 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395462 2.405891 3.868339 12 C 3.743354 2.977881 6.413093 2.421205 1.458134 13 C 5.063892 2.381570 4.152606 2.433115 2.950156 14 C 3.921418 4.106457 6.413913 2.837532 5.065717 15 C 1.767276 4.157236 7.872016 3.049071 4.334634 16 C 5.266665 1.362157 3.602022 3.753188 3.515430 17 C 6.308346 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277080 10.025913 4.437541 5.684017 19 C 6.568945 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043527 3.876934 6.164603 4.230652 1.347521 22 C 1.724527 6.034660 10.201102 5.191395 5.931325 23 C 7.534811 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187273 5.226531 6.621372 25 C 7.160926 5.442765 6.710483 4.051057 2.100729 26 C 4.725403 8.746099 12.493095 6.596807 7.747952 27 C 4.999160 8.086047 11.134422 4.941291 6.693576 28 C 6.103102 10.022486 13.600828 7.517488 8.758753 29 C 6.319379 9.450131 12.358980 6.109653 7.837831 30 C 6.796020 10.346624 13.547213 7.314536 8.805652 31 C 8.223777 11.738664 14.809963 8.539301 10.038666 32 H 2.778923 2.343315 6.095197 3.315828 4.137330 33 H 3.343542 3.897807 7.469434 2.611637 2.077579 34 H 3.488961 2.315685 6.363685 3.367871 2.063706 35 H 4.398048 4.966566 6.969412 2.552141 5.231635 36 H 4.790003 3.918266 5.481056 3.125803 5.219332 37 H 3.804201 4.610687 7.098955 3.866375 5.975213 38 H 5.274914 4.630849 6.430753 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342511 3.884445 40 H 6.963076 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491316 42 H 5.950060 3.503093 6.177393 4.903522 2.136057 43 H 2.456568 6.848258 11.161208 6.239125 6.765512 44 H 8.094174 6.446675 7.220738 4.648736 3.142316 45 H 4.454895 8.719128 12.727375 7.094686 7.997435 46 H 4.931437 7.472138 10.216864 4.015094 6.044556 47 H 6.800513 10.877363 14.591459 8.555410 9.661736 48 H 7.142127 9.927418 12.480269 6.259423 8.138545 6 7 8 9 10 6 N 0.000000 7 N 5.097620 0.000000 8 N 6.968885 2.262831 0.000000 9 N 7.635416 10.669314 12.644743 0.000000 10 C 3.246377 3.008848 4.534630 10.413798 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572359 12 C 3.584286 2.447827 3.626014 10.439388 1.555465 13 C 4.696788 3.474490 4.467084 11.868542 1.542536 14 C 3.052338 5.431835 7.083933 10.150257 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366604 4.756817 12.965202 2.585050 17 C 5.535397 3.761366 4.791450 12.275860 2.560701 18 C 1.384862 6.018366 7.780205 6.883333 4.473255 19 C 6.877580 5.296712 5.320504 14.269831 3.879487 20 C 6.872972 4.795286 5.347987 13.636252 3.858543 21 C 6.062841 2.209479 1.327390 12.253526 3.631851 22 C 2.320989 6.534469 8.003325 7.794073 4.859470 23 C 7.428684 5.449846 5.573790 14.551589 4.346506 24 C 2.463624 6.712784 8.604528 5.409169 5.578000 25 C 6.407387 1.327100 1.358887 11.690074 4.164523 26 C 3.757578 7.888735 9.665959 4.843262 6.869861 27 C 2.842180 6.508763 8.582798 4.845046 5.636059 28 C 4.894901 8.737375 10.579188 3.518536 7.968335 29 C 4.230362 7.509437 9.595691 3.519805 6.928348 30 C 5.091599 8.574041 10.553422 2.596101 8.001152 31 C 6.489374 9.699640 11.681771 1.164300 9.319489 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954864 2.747149 4.171039 9.460797 2.167192 34 H 4.071738 3.319042 3.932016 11.129074 2.198840 35 H 2.832326 5.337323 7.227779 9.374560 2.850931 36 H 4.089658 5.568219 7.052709 11.118622 2.786809 37 H 3.282844 6.432806 8.040498 10.195721 3.518796 38 H 3.799953 1.948101 4.086213 9.730956 1.947663 39 H 5.317252 3.601045 5.013439 11.584360 2.724068 40 H 7.604129 6.131065 5.876713 15.103521 4.740567 41 H 7.618973 5.368587 5.931911 14.054397 4.728570 42 H 6.416616 3.239046 2.154324 12.866632 4.036924 43 H 3.364104 7.402388 8.755221 7.763300 5.881865 44 H 7.111764 2.106056 2.154017 11.840969 5.001438 45 H 4.120447 8.304406 9.923991 5.643231 7.163648 46 H 2.461982 5.772946 7.932974 5.662163 4.855649 47 H 5.860665 9.683417 11.446541 3.500691 8.946777 48 H 4.857812 7.640849 9.788791 3.503048 7.250910 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839670 4.510646 17 C 3.592561 3.657944 1.400542 3.657822 4.951368 18 C 3.694360 4.477812 5.949696 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712803 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471562 22 C 3.934303 4.637340 6.241536 4.770087 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961154 5.588596 7.084290 5.363757 3.597424 25 C 5.687345 3.497878 4.295854 6.630578 6.185401 26 C 6.196596 6.729458 8.383113 6.643196 4.749296 27 C 5.241691 5.833500 7.097373 5.413699 4.135547 28 C 7.390074 7.853705 9.487280 7.722986 5.998718 29 C 6.606703 7.098242 8.367938 6.690032 5.523998 30 C 7.574011 8.022315 9.488238 7.750619 6.330382 31 C 8.951042 9.343468 10.788602 9.060527 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836564 4.261310 3.154245 35 H 2.175357 4.212507 3.564753 1.090609 2.761863 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984841 40 H 5.163500 5.107405 3.433464 5.634101 6.486129 41 H 5.652867 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970460 6.450122 5.657658 43 H 4.968323 5.523154 7.245994 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384663 6.909904 8.652160 6.948559 4.881206 46 H 4.589021 5.235335 6.253408 4.655111 3.727489 47 H 8.329431 8.755428 10.470511 8.697228 6.895287 48 H 7.067062 7.524708 8.613746 7.018371 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043035 22 C 6.700105 7.350910 1.374849 8.051853 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849811 1.474353 9.306373 9.220921 25 C 4.969919 4.411344 7.278383 5.654742 5.155469 26 C 9.167197 9.211477 2.517538 10.536253 10.579038 27 C 8.151344 7.631276 2.490723 9.459237 9.007145 28 C 10.363794 10.207261 3.789965 11.726304 11.588817 29 C 9.473500 8.800982 3.772916 10.765015 10.167539 30 C 10.509286 10.031093 4.287254 11.838386 11.409882 31 C 11.856295 11.250286 5.719040 13.171500 12.620140 32 H 2.750378 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648249 5.486005 5.770829 34 H 2.900303 4.132955 4.820087 4.177282 5.127372 35 H 4.573739 3.871099 4.127686 5.596061 5.022045 36 H 3.376747 3.034918 5.371947 4.162370 3.877231 37 H 4.553348 4.659778 4.313996 5.517945 5.605483 38 H 4.047756 2.927421 4.968237 5.108910 4.252194 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746122 4.831263 7.128701 4.438572 5.401561 43 H 7.621613 8.392508 2.219208 8.961502 9.642712 44 H 5.860626 4.971402 7.982067 6.445390 5.626078 45 H 9.291727 9.603223 2.749711 10.662075 10.944131 46 H 7.391082 6.673890 2.679394 8.654956 8.038755 47 H 11.294118 11.236366 4.664230 12.664950 12.616421 48 H 9.810381 8.880590 4.639719 11.048456 10.215379 21 22 23 24 25 21 C 0.000000 22 C 6.938445 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826152 2.545041 9.850031 0.000000 25 C 2.098229 7.726181 5.711132 7.946342 0.000000 26 C 8.876658 3.036108 11.154869 1.407039 9.068515 27 C 7.970383 3.786797 9.812064 1.406511 7.732358 28 C 9.902368 4.422360 12.261767 2.431939 9.877645 29 C 9.095863 4.971161 11.048881 2.432233 8.661825 30 C 10.008654 5.234671 12.221450 2.813070 9.698557 31 C 11.228012 6.642771 13.494424 4.244870 10.765037 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877884 6.150867 4.662693 3.883663 34 H 2.656019 4.667453 5.117836 6.073783 4.152358 35 H 6.451335 4.888641 5.755911 4.936853 6.578938 36 H 6.207268 5.794782 4.347679 6.428758 6.650267 37 H 7.053626 4.630132 5.960544 5.385050 7.645922 38 H 3.705005 5.724088 5.157442 5.647242 3.173837 39 H 4.724306 7.342588 3.377074 7.482768 4.341582 40 H 5.101154 8.545385 2.165096 10.015467 6.402142 41 H 5.823399 9.489792 2.146708 9.898654 5.620596 42 H 1.080747 7.007616 5.208264 8.218581 3.157079 43 H 7.685764 1.079840 9.869349 2.952368 8.541521 44 H 3.142940 8.543727 6.313406 8.507648 1.081138 45 H 9.043062 2.738534 11.398120 2.167463 9.462367 46 H 7.363634 4.052739 8.909869 2.149940 7.019526 47 H 10.757163 5.080958 13.250847 3.414214 10.792386 48 H 9.409081 5.912272 11.200888 3.414669 8.745926 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831219 6.159122 8.101279 7.541261 8.419549 33 H 5.749986 4.961725 6.847655 6.198314 7.048163 34 H 7.108359 6.523218 8.323526 7.828344 8.649382 35 H 6.276298 4.732678 7.221630 5.922955 7.076975 36 H 7.725137 6.404228 8.789795 7.649522 8.764006 37 H 6.546782 5.587309 7.651505 6.844977 7.788727 38 H 6.977146 5.289413 7.827019 6.361561 7.565378 39 H 8.873947 7.084968 9.762133 8.162188 9.451970 40 H 11.186217 10.277473 12.425287 11.610762 12.627745 41 H 11.281982 9.555610 12.219880 10.639146 11.934072 42 H 9.201238 8.524749 10.307913 9.706985 10.545478 43 H 2.926161 4.330490 4.265357 5.333105 5.313325 44 H 9.626968 8.143234 10.322694 8.948739 10.016930 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365187 3.259984 0.000000 34 H 10.009672 2.627326 1.778500 0.000000 35 H 8.322273 3.063815 4.282744 4.771182 0.000000 36 H 10.047751 2.501522 4.734904 4.552849 1.775546 37 H 9.103243 2.479564 4.867843 4.902584 1.773849 38 H 8.730615 4.050849 2.616162 3.474964 3.507074 39 H 10.602295 4.330198 4.555172 4.593673 3.572347 40 H 13.987701 4.506190 6.160521 4.657178 6.463536 41 H 13.082084 5.816820 6.625800 6.126919 5.584657 42 H 11.811494 4.952617 3.590003 2.557001 6.883575 43 H 6.650957 5.161249 4.727501 5.458246 5.941000 44 H 10.984488 7.016906 4.779902 5.204900 7.179372 45 H 4.589696 6.865041 5.948879 7.128005 6.740705 46 H 4.605093 5.592467 4.482789 6.021831 3.874614 47 H 2.681210 8.978934 7.731497 9.160126 8.241066 48 H 2.681862 8.068061 6.689266 8.349687 6.136915 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191715 4.734045 2.439373 0.000000 40 H 4.962360 6.160040 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800147 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382647 4.734287 43 H 6.825681 5.584007 6.724878 8.405605 9.386884 44 H 7.340940 8.396268 3.700803 4.737994 7.227834 45 H 8.034538 6.758940 7.502970 9.377167 11.222995 46 H 5.574874 4.973802 4.384896 6.070984 9.526133 47 H 9.775107 8.565864 8.854805 10.818005 13.325720 48 H 7.895002 7.256743 6.444963 8.135535 11.952536 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536413 7.683510 0.000000 44 H 5.906504 4.172844 9.360536 0.000000 45 H 11.717895 9.245293 2.262603 10.103089 0.000000 46 H 8.540548 7.981776 4.803117 7.406776 4.302076 47 H 13.269270 11.115426 4.713021 11.243624 2.454192 48 H 10.583671 10.109767 6.354568 8.913595 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621901 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0470752218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1350 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 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 0.000000475 -0.000002447 -0.000001794 2 9 0.000000377 -0.000002180 -0.000000514 3 9 -0.000000039 0.000000477 -0.000000083 4 8 -0.000000226 0.000001164 0.000000477 5 7 -0.000000123 -0.000000984 0.000002318 6 7 -0.000000029 -0.000000116 -0.000001028 7 7 -0.000000461 0.000000088 0.000003183 8 7 -0.000000444 -0.000001034 0.000004218 9 7 -0.000000372 0.000002697 -0.000000044 10 6 0.000000036 -0.000000061 0.000000116 11 6 0.000000295 -0.000000385 -0.000001266 12 6 -0.000000002 -0.000001114 0.000001059 13 6 0.000000009 0.000000067 0.000000053 14 6 0.000000198 0.000000820 -0.000002288 15 6 0.000000359 -0.000000751 -0.000001448 16 6 0.000000131 -0.000000975 -0.000000314 17 6 -0.000000232 0.000001282 0.000000275 18 6 0.000000243 -0.000000690 -0.000001377 19 6 0.000000144 -0.000000872 -0.000000345 20 6 -0.000000249 0.000001424 0.000000274 21 6 -0.000000065 -0.000001845 0.000003111 22 6 0.000000479 -0.000002040 -0.000001483 23 6 -0.000000018 0.000000345 -0.000000032 24 6 0.000000060 0.000000011 -0.000001076 25 6 -0.000000550 0.000000018 0.000004160 26 6 0.000000337 -0.000000597 -0.000001116 27 6 -0.000000056 0.000001349 -0.000000638 28 6 0.000000183 0.000000142 -0.000001056 29 6 -0.000000173 0.000002005 -0.000000235 30 6 -0.000000161 0.000001404 -0.000000512 31 6 -0.000000313 0.000002099 -0.000000217 32 1 0.000000386 -0.000001212 -0.000001706 33 1 -0.000000025 -0.000001207 0.000001140 34 1 0.000000199 -0.000002133 0.000000738 35 1 0.000000029 0.000001633 -0.000001989 36 1 0.000000153 0.000001087 -0.000002344 37 1 0.000000352 0.000000531 -0.000003305 38 1 -0.000000331 0.000001159 0.000001415 39 1 -0.000000347 0.000002113 0.000000521 40 1 0.000000309 -0.000001718 -0.000000557 41 1 -0.000000371 0.000002373 0.000000464 42 1 -0.000000033 -0.000002708 0.000002885 43 1 0.000000646 -0.000002751 -0.000001668 44 1 -0.000000740 0.000000760 0.000004913 45 1 0.000000400 -0.000001638 -0.000001465 46 1 -0.000000184 0.000001781 -0.000000394 47 1 0.000000166 -0.000000397 -0.000001072 48 1 -0.000000420 0.000003025 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004913 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000033 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= -2.96D-11 DEPred=-2.84D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00076 0.00242 0.00317 0.00449 0.00512 Eigenvalues --- 0.00742 0.00962 0.01304 0.01371 0.01474 Eigenvalues --- 0.01746 0.01790 0.01885 0.01999 0.02018 Eigenvalues --- 0.02081 0.02088 0.02106 0.02122 0.02130 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02389 Eigenvalues --- 0.02446 0.02522 0.02932 0.03769 0.04646 Eigenvalues --- 0.04796 0.04929 0.05409 0.05513 0.05575 Eigenvalues --- 0.05622 0.05842 0.05874 0.06531 0.07253 Eigenvalues --- 0.08003 0.08265 0.08279 0.09442 0.12460 Eigenvalues --- 0.14232 0.15342 0.15513 0.15975 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16012 Eigenvalues --- 0.16029 0.16087 0.16124 0.16246 0.17163 Eigenvalues --- 0.18061 0.18984 0.19866 0.20418 0.21963 Eigenvalues --- 0.22342 0.22720 0.23037 0.23903 0.23945 Eigenvalues --- 0.24073 0.24439 0.24884 0.24951 0.25003 Eigenvalues --- 0.25195 0.25424 0.25765 0.26048 0.26536 Eigenvalues --- 0.26862 0.27756 0.28580 0.29479 0.30663 Eigenvalues --- 0.31377 0.31741 0.32794 0.34289 0.34427 Eigenvalues --- 0.34551 0.34659 0.34704 0.34831 0.35127 Eigenvalues --- 0.35222 0.35435 0.35457 0.35516 0.35536 Eigenvalues --- 0.35621 0.35670 0.35716 0.35939 0.36123 Eigenvalues --- 0.36140 0.40724 0.40956 0.41232 0.41837 Eigenvalues --- 0.42051 0.42682 0.43984 0.44318 0.44968 Eigenvalues --- 0.45656 0.46142 0.46541 0.46847 0.47157 Eigenvalues --- 0.47202 0.48071 0.48520 0.49476 0.50568 Eigenvalues --- 0.51256 0.53113 0.53833 0.55083 0.59479 Eigenvalues --- 0.62530 0.63590 1.25622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.31329300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69202 0.30798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 0.00000 -0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 -0.00000 -0.00000 0.00000 -0.00000 2.54845 R5 2.67404 0.00000 -0.00000 0.00000 0.00000 2.67404 R6 1.84873 -0.00000 -0.00000 0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 -0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 -0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 -0.00000 -0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 0.00000 -0.00000 0.00000 -0.00000 2.61701 R12 2.50785 0.00000 0.00000 -0.00000 0.00000 2.50785 R13 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D97 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D98 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D99 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 D100 3.13827 -0.00000 -0.00000 0.00000 0.00000 3.13827 D101 -3.13802 -0.00000 0.00000 -0.00000 0.00000 -3.13802 D102 0.00873 0.00000 0.00000 -0.00000 0.00000 0.00873 D103 0.00289 -0.00000 0.00000 0.00000 0.00000 0.00289 D104 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D105 3.13868 -0.00000 -0.00000 0.00000 -0.00000 3.13868 D106 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D107 -0.00224 -0.00000 -0.00000 0.00000 -0.00000 -0.00224 D108 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D109 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D110 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D111 3.13490 -0.00000 -0.00000 -0.00000 -0.00000 3.13490 D112 -0.00418 -0.00000 -0.00000 0.00000 -0.00000 -0.00418 D113 0.00033 0.00000 0.00000 -0.00000 0.00000 0.00033 D114 -3.14031 0.00000 0.00000 -0.00000 0.00000 -3.14031 D115 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D117 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D119 3.13875 -0.00000 -0.00000 -0.00000 -0.00000 3.13875 D120 -0.00208 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D121 0.00099 -0.00000 0.00000 -0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 -0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.485870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786978 2.573204 2 9 0 -3.575329 -1.121620 1.750312 3 9 0 -7.052018 -1.123892 -1.407997 4 8 0 -0.882083 0.264046 -1.287075 5 7 0 -2.113389 2.063887 0.703604 6 7 0 1.549351 -1.024319 0.243230 7 7 0 -1.792716 2.767604 -0.418308 8 7 0 -3.440392 3.816835 0.723919 9 7 0 8.659372 1.015527 -1.650499 10 6 0 -1.571357 -0.221113 -0.150472 11 6 0 -0.894226 -1.580159 0.257941 12 6 0 -1.434170 0.809629 1.006344 13 6 0 -3.057847 -0.467771 -0.480510 14 6 0 -0.816760 -2.550798 -0.934968 15 6 0 0.477708 -1.407051 0.870526 16 6 0 -3.986655 -0.901712 0.470499 17 6 0 -3.548476 -0.268652 -1.777102 18 6 0 2.663055 -0.995922 1.065847 19 6 0 -5.327246 -1.129526 0.193767 20 6 0 -4.886521 -0.483623 -2.107289 21 6 0 -3.096501 2.706230 1.364435 22 6 0 2.422522 -1.378195 2.364393 23 6 0 -5.754060 -0.910634 -1.110508 24 6 0 3.957326 -0.572020 0.501146 25 6 0 -2.619568 3.803938 -0.358973 26 6 0 5.141384 -0.598578 1.260791 27 6 0 4.022623 -0.126376 -0.831300 28 6 0 6.349936 -0.191757 0.713622 29 6 0 5.226679 0.282372 -1.389493 30 6 0 6.401925 0.253346 -0.619597 31 6 0 7.646820 0.673590 -1.188532 32 1 0 -1.536115 -2.020294 1.025663 33 1 0 -0.374382 1.022710 1.159825 34 1 0 -1.860935 0.424487 1.931413 35 1 0 -0.164974 -2.148272 -1.711225 36 1 0 -1.808821 -2.720319 -1.360382 37 1 0 -0.415480 -3.513228 -0.606380 38 1 0 -1.064907 1.222668 -1.355626 39 1 0 -2.850974 0.056616 -2.539195 40 1 0 -6.007449 -1.463955 0.967297 41 1 0 -5.254017 -0.326074 -3.114654 42 1 0 -3.517351 2.339205 2.289741 43 1 0 3.111583 -1.439249 3.193562 44 1 0 -2.622607 4.571428 -1.120426 45 1 0 5.125356 -0.944002 2.288667 46 1 0 3.113840 -0.104379 -1.420334 47 1 0 7.255471 -0.217904 1.309662 48 1 0 5.263764 0.625068 -2.417786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462816 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669643 4.289448 6.325274 0.000000 5 N 5.155785 3.657913 6.245867 2.952684 0.000000 6 N 2.575496 5.342575 8.758996 3.148585 4.812964 7 N 6.017539 4.796529 6.616910 2.802109 1.362620 8 N 7.243453 5.045793 6.480717 4.817816 2.198676 9 N 9.385654 12.877144 15.858238 9.577900 11.076697 10 C 3.912357 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395462 2.405891 3.868339 12 C 3.743355 2.977880 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921418 4.106456 6.413912 2.837533 5.065717 15 C 1.767276 4.157236 7.872015 3.049071 4.334635 16 C 5.266666 1.362157 3.602022 3.753188 3.515429 17 C 6.308346 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277080 10.025913 4.437540 5.684019 19 C 6.568946 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043529 3.876934 6.164603 4.230652 1.347521 22 C 1.724527 6.034662 10.201103 5.191395 5.931327 23 C 7.534812 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187272 5.226531 6.621373 25 C 7.160928 5.442765 6.710483 4.051057 2.100729 26 C 4.725403 8.746102 12.493096 6.596810 7.747962 27 C 4.999160 8.086044 11.134419 4.941285 6.693565 28 C 6.103102 10.022488 13.600828 7.517489 8.758761 29 C 6.319379 9.450128 12.358977 6.109648 7.837821 30 C 6.796020 10.346624 13.547212 7.314535 8.805651 31 C 8.223776 11.738664 14.809962 8.539299 10.038664 32 H 2.778923 2.343315 6.095197 3.315829 4.137330 33 H 3.343543 3.897806 7.469434 2.611637 2.077579 34 H 3.488963 2.315684 6.363684 3.367871 2.063706 35 H 4.398048 4.966566 6.969411 2.552141 5.231635 36 H 4.790003 3.918265 5.481055 3.125803 5.219332 37 H 3.804200 4.610687 7.098954 3.866375 5.975213 38 H 5.274914 4.630849 6.430753 0.978305 2.459144 39 H 6.525035 4.506972 4.507991 2.342512 3.884445 40 H 6.963078 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491316 42 H 5.950062 3.503092 6.177393 4.903522 2.136057 43 H 2.456568 6.848259 11.161209 6.239125 6.765514 44 H 8.094175 6.446675 7.220738 4.648735 3.142316 45 H 4.454895 8.719134 12.727377 7.094690 7.997452 46 H 4.931437 7.472132 10.216860 4.015083 6.044535 47 H 6.800513 10.877367 14.591461 8.555413 9.661749 48 H 7.142127 9.927413 12.480265 6.259415 8.138529 6 7 8 9 10 6 N 0.000000 7 N 5.097619 0.000000 8 N 6.968886 2.262831 0.000000 9 N 7.635416 10.669311 12.644741 0.000000 10 C 3.246376 3.008847 4.534630 10.413797 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572360 12 C 3.584286 2.447827 3.626014 10.439387 1.555465 13 C 4.696788 3.474489 4.467083 11.868541 1.542536 14 C 3.052338 5.431835 7.083932 10.150258 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366604 4.756817 12.965201 2.585050 17 C 5.535397 3.761366 4.791450 12.275859 2.560701 18 C 1.384862 6.018367 7.780206 6.883333 4.473255 19 C 6.877579 5.296713 5.320504 14.269830 3.879487 20 C 6.872971 4.795286 5.347987 13.636250 3.858543 21 C 6.062841 2.209479 1.327390 12.253524 3.631851 22 C 2.320989 6.534470 8.003327 7.794072 4.859470 23 C 7.428683 5.449846 5.573790 14.551588 4.346506 24 C 2.463624 6.712784 8.604528 5.409169 5.578000 25 C 6.407386 1.327100 1.358887 11.690071 4.164523 26 C 3.757578 7.888745 9.665971 4.843262 6.869864 27 C 2.842180 6.508751 8.582785 4.845046 5.636054 28 C 4.894900 8.737383 10.579198 3.518536 7.968338 29 C 4.230362 7.509426 9.595679 3.519804 6.928345 30 C 5.091599 8.574039 10.553421 2.596101 8.001151 31 C 6.489374 9.699638 11.681769 1.164300 9.319488 32 H 3.335306 5.007481 6.147307 10.969321 2.149788 33 H 2.954864 2.747149 4.171039 9.460796 2.167192 34 H 4.071738 3.319042 3.932016 11.129074 2.198840 35 H 2.832326 5.337323 7.227779 9.374561 2.850931 36 H 4.089658 5.568219 7.052709 11.118623 2.786809 37 H 3.282844 6.432806 8.040498 10.195722 3.518796 38 H 3.799952 1.948101 4.086213 9.730954 1.947663 39 H 5.317251 3.601045 5.013439 11.584358 2.724068 40 H 7.604128 6.131065 5.876712 15.103520 4.740567 41 H 7.618972 5.368588 5.931911 14.054395 4.728570 42 H 6.416616 3.239046 2.154324 12.866631 4.036924 43 H 3.364104 7.402389 8.755223 7.763299 5.881866 44 H 7.111763 2.106056 2.154017 11.840965 5.001438 45 H 4.120446 8.304423 9.924013 5.643231 7.163653 46 H 2.461983 5.772922 7.932950 5.662163 4.855640 47 H 5.860665 9.683430 11.446558 3.500691 8.946781 48 H 4.857813 7.640829 9.788770 3.503048 7.250904 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477813 5.949696 4.304650 2.232245 19 C 4.456327 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825550 2.447593 4.712802 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471563 22 C 3.934303 4.637342 6.241537 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588597 7.084290 5.363756 3.597424 25 C 5.687344 3.497878 4.295853 6.630578 6.185401 26 C 6.196596 6.729466 8.383116 6.643192 4.749295 27 C 5.241692 5.833492 7.097369 5.413704 4.135548 28 C 7.390074 7.853711 9.487282 7.722982 5.998718 29 C 6.606704 7.098236 8.367934 6.690037 5.523998 30 C 7.574011 8.022315 9.488237 7.750619 6.330382 31 C 8.951041 9.343467 10.788600 9.060528 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154246 35 H 2.175357 4.212508 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755943 3.804941 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984840 40 H 5.163500 5.107404 3.433464 5.634101 6.486129 41 H 5.652867 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970459 6.450122 5.657658 43 H 4.968323 5.523155 7.245995 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384662 6.909917 8.652164 6.948551 4.881205 46 H 4.589022 5.235320 6.253402 4.655122 3.727490 47 H 8.329430 8.755438 10.470514 8.697222 6.895286 48 H 7.067063 7.524696 8.613741 7.018379 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853289 4.589086 5.043035 22 C 6.700106 7.350910 1.374849 8.051854 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849810 1.474353 9.306373 9.220921 25 C 4.969919 4.411344 7.278384 5.654742 5.155469 26 C 9.167200 9.211478 2.517538 10.536255 10.579039 27 C 8.151341 7.631273 2.490723 9.459234 9.007142 28 C 10.363796 10.207262 3.789965 11.726306 11.588818 29 C 9.473497 8.800978 3.772916 10.765013 10.167536 30 C 10.509285 10.031092 4.287254 11.838385 11.409880 31 C 11.856294 11.250285 5.719039 13.171499 12.620139 32 H 2.750378 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648250 5.486005 5.770829 34 H 2.900303 4.132955 4.820089 4.177281 5.127372 35 H 4.573738 3.871098 4.127686 5.596061 5.022044 36 H 3.376746 3.034918 5.371947 4.162369 3.877230 37 H 4.553347 4.659777 4.313995 5.517945 5.605483 38 H 4.047756 2.927421 4.968237 5.108911 4.252194 39 H 3.356548 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831263 7.128703 4.438572 5.401561 43 H 7.621614 8.392508 2.219208 8.961503 9.642713 44 H 5.860625 4.971402 7.982067 6.445390 5.626078 45 H 9.291731 9.603226 2.749711 10.662078 10.944133 46 H 7.391077 6.673884 2.679394 8.654951 8.038750 47 H 11.294121 11.236368 4.664230 12.664953 12.616423 48 H 9.810377 8.880585 4.639719 11.048452 10.215375 21 22 23 24 25 21 C 0.000000 22 C 6.938448 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826153 2.545041 9.850031 0.000000 25 C 2.098229 7.726182 5.711132 7.946342 0.000000 26 C 8.876669 3.036108 11.154871 1.407039 9.068526 27 C 7.970372 3.786796 9.812061 1.406511 7.732345 28 C 9.902377 4.422360 12.261768 2.431939 9.877654 29 C 9.095852 4.971161 11.048879 2.432232 8.661812 30 C 10.008653 5.234671 12.221449 2.813069 9.698555 31 C 11.228011 6.642770 13.494423 4.244870 10.765035 32 H 4.988947 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877886 6.150867 4.662694 3.883663 34 H 2.656019 4.667455 5.117836 6.073785 4.152358 35 H 6.451335 4.888641 5.755910 4.936852 6.578938 36 H 6.207268 5.794782 4.347678 6.428758 6.650267 37 H 7.053626 4.630131 5.960543 5.385049 7.645922 38 H 3.705005 5.724089 5.157442 5.647242 3.173837 39 H 4.724305 7.342588 3.377074 7.482767 4.341582 40 H 5.101154 8.545386 2.165096 10.015467 6.402142 41 H 5.823399 9.489792 2.146708 9.898653 5.620596 42 H 1.080747 7.007619 5.208263 8.218583 3.157079 43 H 7.685767 1.079840 9.869350 2.952367 8.541522 44 H 3.142940 8.543729 6.313406 8.507648 1.081138 45 H 9.043082 2.738534 11.398122 2.167463 9.462387 46 H 7.363613 4.052738 8.909864 2.149940 7.019501 47 H 10.757178 5.080958 13.250848 3.414213 10.792402 48 H 9.409063 5.912272 11.200883 3.414669 8.745904 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831219 6.159123 8.101279 7.541261 8.419549 33 H 5.749995 4.961716 6.847662 6.198306 7.048163 34 H 7.108366 6.523211 8.323532 7.828338 8.649382 35 H 6.276294 4.732684 7.221626 5.922960 7.076976 36 H 7.725133 6.404233 8.789791 7.649527 8.764006 37 H 6.546774 5.587317 7.651499 6.844984 7.788728 38 H 6.977151 5.289404 7.827023 6.361553 7.565376 39 H 8.873948 7.084964 9.762133 8.162184 9.451968 40 H 11.186219 10.277470 12.425289 11.610759 12.627744 41 H 11.281983 9.555607 12.219880 10.639143 11.934070 42 H 9.201250 8.524740 10.307923 9.706976 10.545478 43 H 2.926162 4.330490 4.265357 5.333104 5.313324 44 H 9.626979 8.143220 10.322703 8.948725 10.016928 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365186 3.259984 0.000000 34 H 10.009672 2.627326 1.778500 0.000000 35 H 8.322274 3.063815 4.282745 4.771182 0.000000 36 H 10.047751 2.501522 4.734905 4.552848 1.775546 37 H 9.103243 2.479564 4.867844 4.902584 1.773849 38 H 8.730613 4.050849 2.616162 3.474964 3.507074 39 H 10.602293 4.330198 4.555172 4.593673 3.572347 40 H 13.987700 4.506190 6.160521 4.657178 6.463535 41 H 13.082082 5.816820 6.625800 6.126918 5.584656 42 H 11.811493 4.952617 3.590003 2.557001 6.883575 43 H 6.650956 5.161249 4.727502 5.458248 5.940999 44 H 10.984485 7.016905 4.779902 5.204900 7.179372 45 H 4.589695 6.865040 5.948895 7.128019 6.740696 46 H 4.605093 5.592469 4.482771 6.021818 3.874627 47 H 2.681210 8.978933 7.731508 9.160136 8.241060 48 H 2.681861 8.068062 6.689253 8.349677 6.136923 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191715 4.734045 2.439374 0.000000 40 H 4.962359 6.160040 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533193 5.382647 4.734286 43 H 6.825681 5.584006 6.724878 8.405605 9.386885 44 H 7.340940 8.396268 3.700803 4.737994 7.227834 45 H 8.034530 6.758926 7.502979 9.377170 11.222999 46 H 5.574883 4.973818 4.384880 6.070977 9.526129 47 H 9.775101 8.565855 8.854812 10.818007 13.325723 48 H 7.895009 7.256755 6.444950 8.135529 11.952532 41 42 43 44 45 41 H 0.000000 42 H 6.271140 0.000000 43 H 10.536413 7.683513 0.000000 44 H 5.906504 4.172844 9.360537 0.000000 45 H 11.717896 9.245313 2.262606 10.103109 0.000000 46 H 8.540544 7.981757 4.803116 7.406750 4.302076 47 H 13.269271 11.115442 4.713021 11.243640 2.454193 48 H 10.583667 10.109750 6.354566 8.913571 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621901 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471229829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2349 2262. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3133 1904. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 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 0.000000578 -0.000002435 -0.000001754 2 9 0.000000348 -0.000002183 -0.000000549 3 9 -0.000000067 0.000000471 -0.000000089 4 8 -0.000000211 0.000001120 0.000000466 5 7 -0.000000200 -0.000000953 0.000002415 6 7 0.000000203 -0.000000029 -0.000001140 7 7 -0.000000419 0.000000205 0.000003006 8 7 -0.000000393 -0.000001193 0.000004310 9 7 -0.000000368 0.000002697 -0.000000043 10 6 -0.000000023 -0.000000069 0.000000073 11 6 0.000000202 -0.000000372 -0.000001361 12 6 0.000000029 -0.000001202 0.000001083 13 6 -0.000000030 0.000000072 0.000000014 14 6 0.000000188 0.000000799 -0.000002304 15 6 0.000000257 -0.000000825 -0.000001321 16 6 0.000000192 -0.000000974 -0.000000264 17 6 -0.000000188 0.000001276 0.000000318 18 6 0.000000277 -0.000000731 -0.000001192 19 6 0.000000167 -0.000000881 -0.000000294 20 6 -0.000000210 0.000001440 0.000000246 21 6 -0.000000198 -0.000001737 0.000003173 22 6 0.000000474 -0.000002010 -0.000001612 23 6 -0.000000051 0.000000349 -0.000000051 24 6 0.000000155 -0.000000011 -0.000000950 25 6 -0.000000512 0.000000007 0.000004131 26 6 0.000000171 -0.000000601 -0.000001183 27 6 -0.000000143 0.000001290 -0.000000523 28 6 0.000000065 0.000000052 -0.000000827 29 6 -0.000000300 0.000002013 -0.000000376 30 6 -0.000000115 0.000001405 -0.000000491 31 6 -0.000000127 0.000002164 -0.000000312 32 1 0.000000382 -0.000001209 -0.000001685 33 1 0.000000023 -0.000001191 0.000001144 34 1 0.000000191 -0.000002140 0.000000750 35 1 0.000000041 0.000001647 -0.000001995 36 1 0.000000159 0.000001094 -0.000002334 37 1 0.000000357 0.000000529 -0.000003295 38 1 -0.000000347 0.000001185 0.000001434 39 1 -0.000000353 0.000002115 0.000000520 40 1 0.000000297 -0.000001723 -0.000000554 41 1 -0.000000382 0.000002375 0.000000457 42 1 0.000000004 -0.000002696 0.000002828 43 1 0.000000573 -0.000002745 -0.000001747 44 1 -0.000000737 0.000000757 0.000004913 45 1 0.000000414 -0.000001591 -0.000001527 46 1 -0.000000180 0.000001772 -0.000000427 47 1 0.000000209 -0.000000367 -0.000001070 48 1 -0.000000399 0.000003028 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004913 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000017 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 48 DE= 2.46D-11 DEPred=-4.49D-12 R=-5.47D+00 Trust test=-5.47D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00241 0.00334 0.00433 0.00507 Eigenvalues --- 0.00744 0.00963 0.01308 0.01371 0.01472 Eigenvalues --- 0.01745 0.01778 0.01883 0.01998 0.02018 Eigenvalues --- 0.02081 0.02088 0.02105 0.02122 0.02129 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02390 Eigenvalues --- 0.02446 0.02519 0.02932 0.03776 0.04648 Eigenvalues --- 0.04782 0.04925 0.05406 0.05513 0.05566 Eigenvalues --- 0.05621 0.05832 0.05871 0.06533 0.07241 Eigenvalues --- 0.08006 0.08250 0.08279 0.09442 0.12425 Eigenvalues --- 0.14219 0.15313 0.15444 0.15974 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16012 Eigenvalues --- 0.16023 0.16078 0.16127 0.16240 0.17160 Eigenvalues --- 0.18065 0.18899 0.19802 0.20388 0.21960 Eigenvalues --- 0.22332 0.22712 0.22988 0.23905 0.23925 Eigenvalues --- 0.24069 0.24442 0.24868 0.24947 0.25003 Eigenvalues --- 0.25197 0.25425 0.25764 0.26020 0.26537 Eigenvalues --- 0.26868 0.27771 0.28539 0.29437 0.30627 Eigenvalues --- 0.31363 0.31651 0.32685 0.34272 0.34425 Eigenvalues --- 0.34551 0.34651 0.34706 0.34822 0.35121 Eigenvalues --- 0.35217 0.35435 0.35462 0.35500 0.35535 Eigenvalues --- 0.35620 0.35670 0.35717 0.35938 0.36073 Eigenvalues --- 0.36135 0.40748 0.40916 0.41224 0.41844 Eigenvalues --- 0.42052 0.42663 0.43993 0.44306 0.44952 Eigenvalues --- 0.45661 0.46138 0.46493 0.46830 0.47149 Eigenvalues --- 0.47190 0.48110 0.48461 0.49505 0.50622 Eigenvalues --- 0.51261 0.53135 0.53796 0.55069 0.59450 Eigenvalues --- 0.62437 0.63201 1.25541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.73072768D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34100083D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 -0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 -0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 -0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 -0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 R24 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 -0.00000 0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 0.00000 0.00000 0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.62223 0.00000 0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 0.00000 0.00000 2.62421 R46 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 -0.00000 0.00000 0.00000 0.00000 1.55726 A2 1.87676 -0.00000 0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A4 1.90635 0.00000 0.00000 0.00000 0.00000 1.90635 A5 2.27583 -0.00000 0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 -0.00000 0.00000 0.00000 0.00000 1.96332 A7 1.79246 -0.00000 0.00000 0.00000 0.00000 1.79246 A8 1.79271 0.00000 0.00000 0.00000 0.00000 1.79271 A9 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A11 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94472 0.00000 0.00000 0.00000 0.00000 1.94472 A16 1.97895 -0.00000 0.00000 0.00000 0.00000 1.97895 A17 1.85203 -0.00000 0.00000 -0.00000 -0.00000 1.85203 A18 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A19 1.89630 -0.00000 0.00000 -0.00000 -0.00000 1.89630 A20 1.86947 0.00000 0.00000 -0.00000 -0.00000 1.86947 A21 1.95467 0.00000 0.00000 0.00000 0.00000 1.95467 A22 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A23 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A24 1.89597 -0.00000 0.00000 -0.00000 -0.00000 1.89597 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14622 0.00000 0.00000 0.00000 0.00000 2.14622 A28 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A29 2.02756 0.00000 0.00000 0.00000 0.00000 2.02756 A30 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A31 1.93236 -0.00000 0.00000 -0.00000 -0.00000 1.93236 A32 1.91828 -0.00000 0.00000 -0.00000 -0.00000 1.91828 A33 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A34 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10671 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A38 2.19728 0.00000 0.00000 0.00000 0.00000 2.19728 A39 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A40 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 A41 2.16156 -0.00000 0.00000 -0.00000 -0.00000 2.16156 A42 2.13328 0.00000 0.00000 0.00000 0.00000 2.13328 A43 2.05839 -0.00000 0.00000 0.00000 0.00000 2.05839 A44 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A45 1.99834 0.00000 0.00000 -0.00000 -0.00000 1.99834 A46 2.07642 -0.00000 0.00000 -0.00000 -0.00000 2.07642 A47 2.20842 -0.00000 0.00000 0.00000 0.00000 2.20842 A48 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11183 0.00000 0.00000 0.00000 0.00000 2.11183 A50 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A51 2.06774 -0.00000 0.00000 0.00000 0.00000 2.06774 A52 2.12103 0.00000 0.00000 -0.00000 -0.00000 2.12103 A53 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A54 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A55 2.14372 0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20979 0.00000 0.00000 0.00000 0.00000 2.20979 A57 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A58 2.10449 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09182 A78 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A79 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D1 0.00650 0.00000 0.00000 -0.00000 -0.00000 0.00650 D2 3.11339 0.00000 0.00000 0.00000 0.00000 3.11339 D3 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D4 3.13521 -0.00000 0.00000 0.00000 0.00000 3.13522 D5 -2.79442 0.00000 0.00000 -0.00000 -0.00000 -2.79442 D6 -0.71685 -0.00000 0.00000 -0.00000 -0.00000 -0.71685 D7 1.40812 -0.00000 0.00000 -0.00000 -0.00000 1.40812 D8 3.12140 0.00000 0.00000 0.00000 0.00000 3.12140 D9 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D10 -0.99039 -0.00000 0.00000 0.00000 0.00000 -0.99039 D11 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0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.042090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760206 -1.786983 2.573198 2 9 0 -3.575329 -1.121626 1.750309 3 9 0 -7.052019 -1.123888 -1.407998 4 8 0 -0.882084 0.264051 -1.287074 5 7 0 -2.113389 2.063886 0.703611 6 7 0 1.549351 -1.024319 0.243226 7 7 0 -1.792718 2.767606 -0.418298 8 7 0 -3.440393 3.816832 0.723934 9 7 0 8.659375 1.015519 -1.650499 10 6 0 -1.571357 -0.221111 -0.150473 11 6 0 -0.894226 -1.580159 0.257935 12 6 0 -1.434170 0.809626 1.006347 13 6 0 -3.057847 -0.467769 -0.480511 14 6 0 -0.816759 -2.550794 -0.934977 15 6 0 0.477708 -1.407052 0.870521 16 6 0 -3.986655 -0.901713 0.470497 17 6 0 -3.548478 -0.268646 -1.777102 18 6 0 2.663055 -0.995922 1.065845 19 6 0 -5.327246 -1.129527 0.193765 20 6 0 -4.886522 -0.483616 -2.107289 21 6 0 -3.096501 2.706226 1.364446 22 6 0 2.422521 -1.378200 2.364389 23 6 0 -5.754061 -0.910630 -1.110509 24 6 0 3.957327 -0.572020 0.501144 25 6 0 -2.619570 3.803940 -0.358959 26 6 0 5.141377 -0.598541 1.260803 27 6 0 4.022631 -0.126413 -0.831313 28 6 0 6.349930 -0.191722 0.713633 29 6 0 5.226688 0.282333 -1.389506 30 6 0 6.401927 0.253343 -0.619599 31 6 0 7.646823 0.673584 -1.188533 32 1 0 -1.536114 -2.020297 1.025656 33 1 0 -0.374381 1.022707 1.159827 34 1 0 -1.860934 0.424481 1.931414 35 1 0 -0.164973 -2.148265 -1.711232 36 1 0 -1.808820 -2.720313 -1.360391 37 1 0 -0.415480 -3.513225 -0.606393 38 1 0 -1.064909 1.222673 -1.355623 39 1 0 -2.850975 0.056625 -2.539193 40 1 0 -6.007448 -1.463958 0.967294 41 1 0 -5.254019 -0.326063 -3.114653 42 1 0 -3.517349 2.339197 2.289751 43 1 0 3.111582 -1.439258 3.193558 44 1 0 -2.622610 4.571433 -1.120409 45 1 0 5.125342 -0.943932 2.288690 46 1 0 3.113854 -0.104444 -1.420357 47 1 0 7.255459 -0.217840 1.309684 48 1 0 5.263779 0.624999 -2.417809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462814 0.000000 3 F 8.793207 4.697051 0.000000 4 O 4.669643 4.289448 6.325274 0.000000 5 N 5.155783 3.657913 6.245867 2.952684 0.000000 6 N 2.575495 5.342575 8.758997 3.148586 4.812965 7 N 6.017538 4.796529 6.616909 2.802109 1.362620 8 N 7.243450 5.045793 6.480717 4.817816 2.198676 9 N 9.385655 12.877145 15.858240 9.577904 11.076703 10 C 3.912356 2.905133 5.695088 1.415041 2.498893 11 C 2.853132 3.102538 6.395462 2.405891 3.868339 12 C 3.743353 2.977881 6.413093 2.421205 1.458134 13 C 5.063892 2.381570 4.152606 2.433115 2.950156 14 C 3.921418 4.106457 6.413913 2.837532 5.065717 15 C 1.767276 4.157235 7.872016 3.049072 4.334634 16 C 5.266664 1.362157 3.602022 3.753188 3.515430 17 C 6.308345 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277079 10.025913 4.437541 5.684017 19 C 6.568944 2.343524 2.353831 4.888190 4.559244 20 C 7.449246 4.123997 2.363965 4.155392 4.699063 21 C 6.043526 3.876934 6.164603 4.230652 1.347521 22 C 1.724527 6.034660 10.201102 5.191395 5.931324 23 C 7.534810 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187273 5.226532 6.621373 25 C 7.160926 5.442765 6.710482 4.051058 2.100729 26 C 4.725403 8.746096 12.493094 6.596804 7.747942 27 C 4.999160 8.086050 11.134424 4.941297 6.693590 28 C 6.103102 10.022484 13.600827 7.517486 8.758746 29 C 6.319379 9.450134 12.358982 6.109658 7.837844 30 C 6.796021 10.346625 13.547214 7.314538 8.805655 31 C 8.223777 11.738666 14.809964 8.539303 10.038670 32 H 2.778923 2.343315 6.095197 3.315828 4.137330 33 H 3.343541 3.897807 7.469434 2.611637 2.077579 34 H 3.488960 2.315685 6.363685 3.367871 2.063706 35 H 4.398048 4.966566 6.969412 2.552141 5.231635 36 H 4.790003 3.918266 5.481056 3.125803 5.219332 37 H 3.804201 4.610687 7.098955 3.866375 5.975213 38 H 5.274914 4.630849 6.430752 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342511 3.884445 40 H 6.963076 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491316 42 H 5.950058 3.503093 6.177394 4.903522 2.136057 43 H 2.456568 6.848257 11.161208 6.239126 6.765513 44 H 8.094173 6.446675 7.220737 4.648736 3.142316 45 H 4.454895 8.719123 12.727373 7.094680 7.997416 46 H 4.931438 7.472144 10.216868 4.015106 6.044581 47 H 6.800513 10.877359 14.591458 8.555406 9.661723 48 H 7.142127 9.927423 12.480272 6.259431 8.138566 6 7 8 9 10 6 N 0.000000 7 N 5.097621 0.000000 8 N 6.968886 2.262831 0.000000 9 N 7.635416 10.669319 12.644749 0.000000 10 C 3.246377 3.008847 4.534630 10.413800 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572360 12 C 3.584286 2.447827 3.626014 10.439391 1.555465 13 C 4.696788 3.474489 4.467084 11.868543 1.542536 14 C 3.052338 5.431835 7.083933 10.150256 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542026 4.366603 4.756817 12.965203 2.585050 17 C 5.535398 3.761365 4.791450 12.275862 2.560700 18 C 1.384862 6.018367 7.780205 6.883334 4.473255 19 C 6.877580 5.296712 5.320504 14.269832 3.879487 20 C 6.872972 4.795285 5.347987 13.636253 3.858543 21 C 6.062841 2.209479 1.327390 12.253531 3.631851 22 C 2.320989 6.534469 8.003325 7.794073 4.859469 23 C 7.428684 5.449845 5.573790 14.551590 4.346506 24 C 2.463624 6.712785 8.604529 5.409170 5.578000 25 C 6.407387 1.327100 1.358887 11.690080 4.164523 26 C 3.757579 7.888726 9.665947 4.843262 6.869858 27 C 2.842179 6.508779 8.582814 4.845046 5.636064 28 C 4.894901 8.737368 10.579179 3.518536 7.968333 29 C 4.230361 7.509453 9.595707 3.519805 6.928353 30 C 5.091599 8.574045 10.553426 2.596101 8.001153 31 C 6.489374 9.699645 11.681776 1.164300 9.319490 32 H 3.335306 5.007481 6.147307 10.969321 2.149788 33 H 2.954864 2.747149 4.171039 9.460800 2.167192 34 H 4.071738 3.319042 3.932016 11.129077 2.198840 35 H 2.832326 5.337323 7.227779 9.374558 2.850931 36 H 4.089658 5.568218 7.052710 11.118621 2.786809 37 H 3.282844 6.432807 8.040498 10.195719 3.518796 38 H 3.799954 1.948102 4.086213 9.730960 1.947663 39 H 5.317252 3.601045 5.013439 11.584361 2.724068 40 H 7.604129 6.131065 5.876713 15.103522 4.740567 41 H 7.618973 5.368587 5.931911 14.054399 4.728570 42 H 6.416616 3.239046 2.154324 12.866636 4.036924 43 H 3.364104 7.402389 8.755221 7.763301 5.881865 44 H 7.111765 2.106056 2.154017 11.840976 5.001439 45 H 4.120449 8.304387 9.923969 5.643231 7.163642 46 H 2.461980 5.772974 7.933003 5.662164 4.855658 47 H 5.860666 9.683403 11.446524 3.500691 8.946773 48 H 4.857811 7.640874 9.788818 3.503048 7.250917 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119455 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657822 4.951368 18 C 3.694360 4.477812 5.949696 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712803 6.204438 21 C 4.944439 2.547286 3.671458 6.174206 5.471562 22 C 3.934303 4.637340 6.241536 4.770087 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961154 5.588597 7.084291 5.363757 3.597424 25 C 5.687345 3.497878 4.295854 6.630578 6.185402 26 C 6.196597 6.729451 8.383111 6.643202 4.749296 27 C 5.241690 5.833510 7.097377 5.413692 4.135547 28 C 7.390075 7.853699 9.487278 7.722990 5.998719 29 C 6.606703 7.098252 8.367941 6.690026 5.523997 30 C 7.574011 8.022317 9.488239 7.750618 6.330382 31 C 8.951042 9.343471 10.788603 9.060526 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836564 4.261310 3.154245 35 H 2.175357 4.212508 3.564753 1.090609 2.761863 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775029 39 H 3.785744 3.891684 2.134469 3.675620 4.984841 40 H 5.163500 5.107405 3.433464 5.634101 6.486128 41 H 5.652867 5.732685 3.432485 5.421226 7.064194 42 H 5.135212 2.885541 3.970460 6.450122 5.657657 43 H 4.968322 5.523154 7.245994 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022682 45 H 6.384665 6.909890 8.652156 6.948569 4.881207 46 H 4.589019 5.235354 6.253415 4.655098 3.727488 47 H 8.329432 8.755418 10.470508 8.697234 6.895287 48 H 7.067061 7.524723 8.613752 7.018361 6.152139 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205325 2.430285 0.000000 21 C 3.822139 4.350111 6.853287 4.589086 5.043035 22 C 6.700104 7.350910 1.374849 8.051853 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849811 1.474353 9.306373 9.220922 25 C 4.969919 4.411344 7.278384 5.654742 5.155469 26 C 9.167195 9.211475 2.517538 10.536251 10.579036 27 C 8.151347 7.631280 2.490723 9.459240 9.007148 28 C 10.363792 10.207260 3.789965 11.726303 11.588816 29 C 9.473503 8.800985 3.772916 10.765018 10.167542 30 C 10.509287 10.031094 4.287254 11.838387 11.409883 31 C 11.856296 11.250288 5.719040 13.171501 12.620141 32 H 2.750378 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648248 5.486006 5.770829 34 H 2.900304 4.132956 4.820087 4.177282 5.127372 35 H 4.573739 3.871099 4.127687 5.596061 5.022046 36 H 3.376747 3.034918 5.371947 4.162370 3.877231 37 H 4.553348 4.659778 4.313997 5.517945 5.605483 38 H 4.047756 2.927420 4.968238 5.108910 4.252193 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746123 4.831264 7.128700 4.438573 5.401562 43 H 7.621613 8.392508 2.219208 8.961501 9.642712 44 H 5.860625 4.971402 7.982067 6.445390 5.626078 45 H 9.291722 9.603220 2.749711 10.662071 10.944129 46 H 7.391088 6.673896 2.679394 8.654961 8.038760 47 H 11.294115 11.236363 4.664230 12.664948 12.616419 48 H 9.810386 8.880595 4.639719 11.048461 10.215383 21 22 23 24 25 21 C 0.000000 22 C 6.938445 0.000000 23 C 5.125394 8.896629 0.000000 24 C 7.826153 2.545041 9.850032 0.000000 25 C 2.098229 7.726181 5.711132 7.946343 0.000000 26 C 8.876647 3.036108 11.154868 1.407039 9.068504 27 C 7.970398 3.786797 9.812066 1.406511 7.732375 28 C 9.902359 4.422360 12.261766 2.431939 9.877636 29 C 9.095877 4.971162 11.048884 2.432233 8.661842 30 C 10.008657 5.234672 12.221451 2.813070 9.698561 31 C 11.228016 6.642771 13.494425 4.244871 10.765043 32 H 4.988948 4.227917 4.856504 5.705305 6.083812 33 H 3.207186 3.877884 6.150867 4.662694 3.883663 34 H 2.656019 4.667452 5.117837 6.073783 4.152358 35 H 6.451336 4.888641 5.755911 4.936853 6.578938 36 H 6.207269 5.794783 4.347679 6.428758 6.650267 37 H 7.053626 4.630132 5.960544 5.385049 7.645923 38 H 3.705006 5.724089 5.157441 5.647244 3.173838 39 H 4.724306 7.342588 3.377074 7.482768 4.341582 40 H 5.101155 8.545385 2.165096 10.015467 6.402142 41 H 5.823400 9.489792 2.146708 9.898655 5.620595 42 H 1.080747 7.007615 5.208264 8.218581 3.157079 43 H 7.685765 1.079840 9.869349 2.952368 8.541522 44 H 3.142940 8.543728 6.313406 8.507650 1.081138 45 H 9.043041 2.738533 11.398117 2.167464 9.462346 46 H 7.363660 4.052739 8.909873 2.149940 7.019556 47 H 10.757148 5.080957 13.250844 3.414214 10.792371 48 H 9.409104 5.912273 11.200892 3.414669 8.745954 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794180 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831220 6.159121 8.101280 7.541260 8.419549 33 H 5.749977 4.961737 6.847648 6.198325 7.048165 34 H 7.108351 6.523226 8.323520 7.828352 8.649383 35 H 6.276304 4.732671 7.221634 5.922949 7.076974 36 H 7.725142 6.404223 8.789799 7.649517 8.764005 37 H 6.546790 5.587299 7.651511 6.844967 7.788725 38 H 6.977141 5.289423 7.827016 6.361571 7.565381 39 H 8.873946 7.084971 9.762132 8.162191 9.451971 40 H 11.186215 10.277476 12.425286 11.610764 12.627745 41 H 11.281982 9.555612 12.219879 10.639149 11.934072 42 H 9.201227 8.524763 10.307905 9.706998 10.545480 43 H 2.926161 4.330492 4.265357 5.333106 5.313326 44 H 9.626957 8.143252 10.322685 8.948758 10.016935 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397587 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365190 3.259984 0.000000 34 H 10.009674 2.627327 1.778500 0.000000 35 H 8.322272 3.063815 4.282744 4.771183 0.000000 36 H 10.047750 2.501522 4.734904 4.552849 1.775546 37 H 9.103240 2.479564 4.867844 4.902584 1.773849 38 H 8.730619 4.050849 2.616162 3.474965 3.507074 39 H 10.602297 4.330198 4.555171 4.593673 3.572348 40 H 13.987702 4.506190 6.160521 4.657179 6.463536 41 H 13.082085 5.816820 6.625800 6.126919 5.584657 42 H 11.811498 4.952617 3.590003 2.557001 6.883576 43 H 6.650958 5.161248 4.727502 5.458246 5.941000 44 H 10.984494 7.016906 4.779902 5.204900 7.179372 45 H 4.589695 6.865044 5.948862 7.127991 6.740715 46 H 4.605093 5.592466 4.482812 6.021847 3.874599 47 H 2.681210 8.978935 7.731486 9.160117 8.241073 48 H 2.681862 8.068060 6.689283 8.349700 6.136904 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012551 4.838578 0.000000 39 H 3.191715 4.734045 2.439373 0.000000 40 H 4.962360 6.160040 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800147 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382648 4.734288 43 H 6.825681 5.584006 6.724879 8.405605 9.386883 44 H 7.340940 8.396268 3.700804 4.737994 7.227834 45 H 8.034547 6.758956 7.502960 9.377165 11.222992 46 H 5.574862 4.973783 4.384916 6.070990 9.526138 47 H 9.775113 8.565874 8.854799 10.818003 13.325717 48 H 7.894992 7.256728 6.444978 8.135540 11.952540 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536413 7.683509 0.000000 44 H 5.906504 4.172844 9.360538 0.000000 45 H 11.717893 9.245272 2.262602 10.103067 0.000000 46 H 8.540553 7.981800 4.803118 7.406808 4.302076 47 H 13.269268 11.115411 4.713020 11.243608 2.454192 48 H 10.583675 10.109788 6.354569 8.913625 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621901 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0469870658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1634 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2730 1906. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 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 0.000000489 -0.000002476 -0.000001775 2 9 0.000000372 -0.000002176 -0.000000537 3 9 -0.000000066 0.000000472 -0.000000092 4 8 -0.000000213 0.000001167 0.000000463 5 7 -0.000000174 -0.000000955 0.000002335 6 7 -0.000000010 -0.000000117 -0.000001022 7 7 -0.000000446 0.000000115 0.000003176 8 7 -0.000000455 -0.000001041 0.000004274 9 7 -0.000000468 0.000002668 0.000000000 10 6 0.000000021 -0.000000072 0.000000123 11 6 0.000000278 -0.000000366 -0.000001280 12 6 0.000000005 -0.000001137 0.000001049 13 6 -0.000000010 0.000000070 0.000000050 14 6 0.000000198 0.000000818 -0.000002291 15 6 0.000000377 -0.000000728 -0.000001464 16 6 0.000000170 -0.000000976 -0.000000270 17 6 -0.000000233 0.000001283 0.000000270 18 6 0.000000269 -0.000000715 -0.000001362 19 6 0.000000108 -0.000000874 -0.000000368 20 6 -0.000000252 0.000001424 0.000000268 21 6 -0.000000048 -0.000001868 0.000003108 22 6 0.000000463 -0.000002009 -0.000001502 23 6 0.000000021 0.000000351 -0.000000011 24 6 0.000000085 0.000000006 -0.000001057 25 6 -0.000000521 -0.000000021 0.000004107 26 6 0.000000255 -0.000000603 -0.000001151 27 6 -0.000000094 0.000001327 -0.000000565 28 6 0.000000136 0.000000078 -0.000000904 29 6 -0.000000304 0.000002010 -0.000000310 30 6 -0.000000254 0.000001372 -0.000000464 31 6 0.000000027 0.000002210 -0.000000375 32 1 0.000000381 -0.000001220 -0.000001693 33 1 -0.000000018 -0.000001202 0.000001141 34 1 0.000000189 -0.000002142 0.000000745 35 1 0.000000030 0.000001637 -0.000001987 36 1 0.000000154 0.000001088 -0.000002343 37 1 0.000000353 0.000000531 -0.000003304 38 1 -0.000000318 0.000001167 0.000001418 39 1 -0.000000348 0.000002109 0.000000524 40 1 0.000000315 -0.000001719 -0.000000552 41 1 -0.000000374 0.000002372 0.000000466 42 1 -0.000000034 -0.000002696 0.000002872 43 1 0.000000645 -0.000002735 -0.000001680 44 1 -0.000000748 0.000000773 0.000004910 45 1 0.000000403 -0.000001641 -0.000001478 46 1 -0.000000174 0.000001789 -0.000000406 47 1 0.000000212 -0.000000391 -0.000001075 48 1 -0.000000398 0.000003043 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004910 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000034 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= -3.23D-11 DEPred=-2.04D-12 R= 1.58D+01 Trust test= 1.58D+01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00242 0.00319 0.00456 0.00511 Eigenvalues --- 0.00741 0.00962 0.01305 0.01371 0.01474 Eigenvalues --- 0.01746 0.01784 0.01883 0.01999 0.02018 Eigenvalues --- 0.02081 0.02088 0.02105 0.02122 0.02129 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02389 Eigenvalues --- 0.02446 0.02524 0.02933 0.03768 0.04646 Eigenvalues --- 0.04789 0.04926 0.05408 0.05513 0.05572 Eigenvalues --- 0.05621 0.05843 0.05876 0.06534 0.07250 Eigenvalues --- 0.08000 0.08251 0.08280 0.09441 0.12453 Eigenvalues --- 0.14220 0.15334 0.15502 0.15975 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16012 Eigenvalues --- 0.16030 0.16085 0.16125 0.16246 0.17159 Eigenvalues --- 0.18063 0.18964 0.19873 0.20412 0.21963 Eigenvalues --- 0.22335 0.22711 0.23016 0.23900 0.23937 Eigenvalues --- 0.24078 0.24440 0.24877 0.24946 0.25003 Eigenvalues --- 0.25198 0.25428 0.25764 0.26030 0.26530 Eigenvalues --- 0.26849 0.27773 0.28559 0.29458 0.30667 Eigenvalues --- 0.31395 0.31713 0.32722 0.34278 0.34426 Eigenvalues --- 0.34551 0.34657 0.34706 0.34827 0.35123 Eigenvalues --- 0.35224 0.35435 0.35462 0.35515 0.35535 Eigenvalues --- 0.35621 0.35671 0.35717 0.35938 0.36112 Eigenvalues --- 0.36132 0.40751 0.41016 0.41242 0.41842 Eigenvalues --- 0.42037 0.42676 0.43984 0.44332 0.44950 Eigenvalues --- 0.45672 0.46135 0.46510 0.46844 0.47158 Eigenvalues --- 0.47197 0.48069 0.48500 0.49470 0.50572 Eigenvalues --- 0.51255 0.53101 0.53815 0.55068 0.59489 Eigenvalues --- 0.62465 0.63529 1.25691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.82383649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21317 0.78683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 -0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 0.00000 -0.00000 0.00000 2.67404 R6 1.84873 -0.00000 0.00000 -0.00000 0.00000 1.84873 R7 2.57498 -0.00000 -0.00000 0.00000 0.00000 2.57498 R8 2.75547 -0.00000 -0.00000 0.00000 0.00000 2.75547 R9 2.54645 -0.00000 -0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 -0.00000 -0.00000 0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 -0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 0.00000 0.00000 0.00000 2.50840 R14 2.56792 0.00000 -0.00000 0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 -0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 -0.00000 -0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 -0.00000 -0.00000 0.00000 -0.00000 2.93940 R18 2.91497 0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 0.00000 2.90992 R20 2.85807 -0.00000 -0.00000 0.00000 -0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 0.00000 2.06589 R22 2.06328 -0.00000 -0.00000 0.00000 -0.00000 2.06328 R23 2.05817 -0.00000 0.00000 -0.00000 0.00000 2.05817 R24 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 0.00000 0.00000 -0.00000 0.00000 2.64664 R26 2.06095 -0.00000 -0.00000 0.00000 -0.00000 2.06095 R27 2.06482 0.00000 0.00000 -0.00000 0.00000 2.06482 R28 2.06600 -0.00000 -0.00000 0.00000 -0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R31 2.04675 -0.00000 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2.65558 R50 2.04946 -0.00000 -0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 -0.00000 0.00000 0.00000 2.70571 A1 1.55726 -0.00000 -0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 0.00000 0.00000 -0.00000 0.00000 1.87676 A3 2.10082 -0.00000 -0.00000 0.00000 -0.00000 2.10082 A4 1.90635 0.00000 -0.00000 0.00000 -0.00000 1.90635 A5 2.27583 0.00000 0.00000 -0.00000 0.00000 2.27583 A6 1.96332 0.00000 -0.00000 -0.00000 -0.00000 1.96332 A7 1.79246 0.00000 -0.00000 0.00000 0.00000 1.79246 A8 1.79271 -0.00000 -0.00000 0.00000 -0.00000 1.79271 A9 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 -0.00000 0.00000 -0.00000 0.00000 1.90415 A11 1.93090 0.00000 0.00000 -0.00000 0.00000 1.93090 A12 1.91942 0.00000 0.00000 -0.00000 0.00000 1.91942 A13 1.90960 -0.00000 -0.00000 0.00000 -0.00000 1.90960 A14 1.92845 -0.00000 -0.00000 0.00000 -0.00000 1.92845 A15 1.94472 -0.00000 -0.00000 -0.00000 -0.00000 1.94472 A16 1.97895 0.00000 -0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.011436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786979 2.573203 2 9 0 -3.575329 -1.121622 1.750311 3 9 0 -7.052019 -1.123891 -1.407997 4 8 0 -0.882084 0.264046 -1.287075 5 7 0 -2.113388 2.063887 0.703605 6 7 0 1.549351 -1.024319 0.243229 7 7 0 -1.792716 2.767604 -0.418306 8 7 0 -3.440392 3.816834 0.723922 9 7 0 8.659373 1.015526 -1.650498 10 6 0 -1.571357 -0.221112 -0.150472 11 6 0 -0.894226 -1.580159 0.257940 12 6 0 -1.434170 0.809628 1.006345 13 6 0 -3.057847 -0.467771 -0.480510 14 6 0 -0.816760 -2.550797 -0.934970 15 6 0 0.477708 -1.407051 0.870524 16 6 0 -3.986655 -0.901712 0.470498 17 6 0 -3.548477 -0.268651 -1.777102 18 6 0 2.663055 -0.995922 1.065847 19 6 0 -5.327246 -1.129526 0.193767 20 6 0 -4.886521 -0.483622 -2.107289 21 6 0 -3.096501 2.706229 1.364437 22 6 0 2.422521 -1.378196 2.364392 23 6 0 -5.754060 -0.910633 -1.110507 24 6 0 3.957326 -0.572020 0.501145 25 6 0 -2.619568 3.803938 -0.358970 26 6 0 5.141382 -0.598570 1.260794 27 6 0 4.022624 -0.126384 -0.831302 28 6 0 6.349935 -0.191749 0.713625 29 6 0 5.226681 0.282364 -1.389495 30 6 0 6.401926 0.253346 -0.619597 31 6 0 7.646821 0.673589 -1.188532 32 1 0 -1.536115 -2.020295 1.025661 33 1 0 -0.374381 1.022709 1.159825 34 1 0 -1.860935 0.424486 1.931413 35 1 0 -0.164973 -2.148270 -1.711227 36 1 0 -1.808821 -2.720318 -1.360384 37 1 0 -0.415480 -3.513227 -0.606383 38 1 0 -1.064908 1.222669 -1.355626 39 1 0 -2.850974 0.056617 -2.539194 40 1 0 -6.007449 -1.463955 0.967296 41 1 0 -5.254018 -0.326072 -3.114653 42 1 0 -3.517350 2.339203 2.289743 43 1 0 3.111582 -1.439250 3.193561 44 1 0 -2.622607 4.571429 -1.120422 45 1 0 5.125352 -0.943986 2.288672 46 1 0 3.113843 -0.104393 -1.420339 47 1 0 7.255468 -0.217890 1.309667 48 1 0 5.263767 0.625053 -2.417791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462816 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669643 4.289448 6.325274 0.000000 5 N 5.155785 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758996 3.148585 4.812964 7 N 6.017539 4.796529 6.616910 2.802109 1.362620 8 N 7.243452 5.045793 6.480717 4.817816 2.198676 9 N 9.385654 12.877144 15.858239 9.577901 11.076698 10 C 3.912357 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395462 2.405891 3.868339 12 C 3.743355 2.977881 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921418 4.106457 6.413912 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049071 4.334634 16 C 5.266665 1.362157 3.602022 3.753188 3.515430 17 C 6.308346 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277080 10.025913 4.437541 5.684018 19 C 6.568945 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043528 3.876934 6.164603 4.230652 1.347521 22 C 1.724527 6.034661 10.201102 5.191395 5.931326 23 C 7.534811 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187272 5.226531 6.621372 25 C 7.160927 5.442765 6.710483 4.051057 2.100729 26 C 4.725403 8.746100 12.493096 6.596809 7.747957 27 C 4.999160 8.086045 11.134420 4.941288 6.693570 28 C 6.103102 10.022487 13.600828 7.517489 8.758757 29 C 6.319379 9.450129 12.358979 6.109650 7.837826 30 C 6.796020 10.346624 13.547213 7.314536 8.805652 31 C 8.223777 11.738664 14.809963 8.539301 10.038665 32 H 2.778923 2.343315 6.095197 3.315828 4.137330 33 H 3.343543 3.897807 7.469434 2.611637 2.077579 34 H 3.488962 2.315684 6.363685 3.367871 2.063706 35 H 4.398048 4.966566 6.969411 2.552141 5.231635 36 H 4.790003 3.918266 5.481055 3.125803 5.219332 37 H 3.804200 4.610687 7.098955 3.866375 5.975213 38 H 5.274914 4.630849 6.430753 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342512 3.884445 40 H 6.963077 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491316 42 H 5.950061 3.503092 6.177393 4.903522 2.136057 43 H 2.456568 6.848259 11.161209 6.239125 6.765513 44 H 8.094174 6.446675 7.220738 4.648736 3.142316 45 H 4.454895 8.719131 12.727376 7.094688 7.997444 46 H 4.931437 7.472135 10.216862 4.015089 6.044545 47 H 6.800513 10.877365 14.591460 8.555412 9.661743 48 H 7.142127 9.927415 12.480267 6.259419 8.138537 6 7 8 9 10 6 N 0.000000 7 N 5.097619 0.000000 8 N 6.968885 2.262831 0.000000 9 N 7.635416 10.669313 12.644742 0.000000 10 C 3.246376 3.008847 4.534630 10.413798 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584286 2.447827 3.626014 10.439388 1.555465 13 C 4.696788 3.474490 4.467084 11.868542 1.542536 14 C 3.052338 5.431835 7.083933 10.150258 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366604 4.756817 12.965201 2.585050 17 C 5.535397 3.761366 4.791450 12.275860 2.560701 18 C 1.384862 6.018366 7.780205 6.883333 4.473255 19 C 6.877580 5.296713 5.320504 14.269831 3.879487 20 C 6.872972 4.795286 5.347987 13.636251 3.858543 21 C 6.062841 2.209479 1.327390 12.253525 3.631851 22 C 2.320989 6.534470 8.003326 7.794073 4.859470 23 C 7.428684 5.449846 5.573790 14.551589 4.346506 24 C 2.463624 6.712784 8.604528 5.409170 5.578000 25 C 6.407386 1.327100 1.358887 11.690073 4.164523 26 C 3.757578 7.888741 9.665965 4.843262 6.869863 27 C 2.842180 6.508757 8.582791 4.845047 5.636056 28 C 4.894901 8.737379 10.579194 3.518536 7.968337 29 C 4.230362 7.509431 9.595684 3.519805 6.928346 30 C 5.091599 8.574040 10.553422 2.596101 8.001152 31 C 6.489374 9.699640 11.681770 1.164300 9.319489 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954864 2.747149 4.171039 9.460797 2.167192 34 H 4.071738 3.319042 3.932016 11.129074 2.198840 35 H 2.832326 5.337323 7.227779 9.374560 2.850931 36 H 4.089658 5.568219 7.052709 11.118623 2.786809 37 H 3.282844 6.432806 8.040498 10.195722 3.518796 38 H 3.799953 1.948101 4.086213 9.730955 1.947663 39 H 5.317251 3.601045 5.013439 11.584359 2.724068 40 H 7.604129 6.131066 5.876713 15.103520 4.740567 41 H 7.618973 5.368587 5.931911 14.054397 4.728570 42 H 6.416616 3.239046 2.154324 12.866631 4.036924 43 H 3.364104 7.402388 8.755222 7.763299 5.881866 44 H 7.111764 2.106056 2.154017 11.840967 5.001438 45 H 4.120447 8.304415 9.924003 5.643231 7.163651 46 H 2.461982 5.772933 7.932961 5.662164 4.855644 47 H 5.860665 9.683424 11.446550 3.500691 8.946779 48 H 4.857813 7.640839 9.788780 3.503048 7.250907 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477813 5.949696 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547286 3.671457 6.174206 5.471562 22 C 3.934303 4.637341 6.241536 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961154 5.588597 7.084290 5.363756 3.597424 25 C 5.687344 3.497878 4.295854 6.630578 6.185401 26 C 6.196596 6.729462 8.383115 6.643194 4.749295 27 C 5.241691 5.833496 7.097371 5.413702 4.135548 28 C 7.390074 7.853708 9.487281 7.722984 5.998718 29 C 6.606704 7.098239 8.367936 6.690035 5.523998 30 C 7.574011 8.022315 9.488238 7.750619 6.330382 31 C 8.951042 9.343468 10.788601 9.060528 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836564 4.261310 3.154245 35 H 2.175357 4.212507 3.564752 1.090609 2.761863 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984840 40 H 5.163500 5.107405 3.433464 5.634101 6.486129 41 H 5.652867 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970460 6.450122 5.657658 43 H 4.968323 5.523155 7.245994 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384662 6.909911 8.652162 6.948554 4.881206 46 H 4.589022 5.235327 6.253405 4.655117 3.727489 47 H 8.329431 8.755433 10.470513 8.697224 6.895287 48 H 7.067062 7.524702 8.613744 7.018375 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043035 22 C 6.700105 7.350910 1.374849 8.051853 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849811 1.474353 9.306373 9.220921 25 C 4.969919 4.411344 7.278384 5.654742 5.155470 26 C 9.167198 9.211477 2.517538 10.536254 10.579038 27 C 8.151342 7.631275 2.490723 9.459236 9.007144 28 C 10.363795 10.207261 3.789965 11.726305 11.588817 29 C 9.473498 8.800980 3.772916 10.765014 10.167538 30 C 10.509285 10.031092 4.287254 11.838386 11.409881 31 C 11.856295 11.250286 5.719040 13.171499 12.620140 32 H 2.750378 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648249 5.486005 5.770829 34 H 2.900303 4.132955 4.820088 4.177282 5.127372 35 H 4.573738 3.871099 4.127686 5.596061 5.022045 36 H 3.376747 3.034918 5.371947 4.162369 3.877230 37 H 4.553348 4.659777 4.313996 5.517945 5.605483 38 H 4.047756 2.927421 4.968237 5.108910 4.252194 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746122 4.831263 7.128702 4.438572 5.401561 43 H 7.621614 8.392508 2.219208 8.961502 9.642712 44 H 5.860626 4.971402 7.982067 6.445390 5.626078 45 H 9.291729 9.603224 2.749711 10.662076 10.944132 46 H 7.391079 6.673887 2.679394 8.654953 8.038753 47 H 11.294120 11.236367 4.664230 12.664952 12.616422 48 H 9.810379 8.880587 4.639719 11.048454 10.215377 21 22 23 24 25 21 C 0.000000 22 C 6.938446 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826153 2.545041 9.850031 0.000000 25 C 2.098229 7.726182 5.711132 7.946342 0.000000 26 C 8.876664 3.036108 11.154870 1.407039 9.068521 27 C 7.970377 3.786796 9.812062 1.406511 7.732351 28 C 9.902372 4.422360 12.261768 2.431939 9.877649 29 C 9.095857 4.971161 11.048880 2.432232 8.661818 30 C 10.008653 5.234671 12.221450 2.813070 9.698556 31 C 11.228012 6.642771 13.494424 4.244870 10.765036 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877885 6.150867 4.662693 3.883663 34 H 2.656019 4.667454 5.117836 6.073784 4.152358 35 H 6.451335 4.888641 5.755910 4.936852 6.578938 36 H 6.207268 5.794782 4.347679 6.428758 6.650267 37 H 7.053626 4.630131 5.960543 5.385049 7.645922 38 H 3.705005 5.724089 5.157442 5.647242 3.173837 39 H 4.724306 7.342588 3.377074 7.482767 4.341583 40 H 5.101154 8.545386 2.165096 10.015467 6.402142 41 H 5.823399 9.489792 2.146708 9.898654 5.620596 42 H 1.080747 7.007617 5.208264 8.218582 3.157079 43 H 7.685765 1.079840 9.869350 2.952367 8.541522 44 H 3.142940 8.543728 6.313406 8.507648 1.081138 45 H 9.043072 2.738534 11.398121 2.167463 9.462378 46 H 7.363623 4.052738 8.909867 2.149940 7.019513 47 H 10.757171 5.080958 13.250848 3.414214 10.792395 48 H 9.409071 5.912272 11.200886 3.414669 8.745915 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728589 2.459456 2.459781 1.431801 32 H 6.831219 6.159123 8.101279 7.541261 8.419549 33 H 5.749991 4.961720 6.847659 6.198309 7.048163 34 H 7.108363 6.523214 8.323529 7.828341 8.649382 35 H 6.276296 4.732681 7.221628 5.922958 7.076976 36 H 7.725135 6.404231 8.789793 7.649524 8.764006 37 H 6.546778 5.587313 7.651502 6.844980 7.788727 38 H 6.977149 5.289409 7.827022 6.361557 7.565377 39 H 8.873948 7.084966 9.762133 8.162186 9.451969 40 H 11.186218 10.277472 12.425288 11.610761 12.627745 41 H 11.281983 9.555609 12.219880 10.639145 11.934071 42 H 9.201244 8.524744 10.307918 9.706980 10.545478 43 H 2.926161 4.330490 4.265357 5.333104 5.313325 44 H 9.626974 8.143227 10.322699 8.948732 10.016929 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365187 3.259984 0.000000 34 H 10.009672 2.627326 1.778500 0.000000 35 H 8.322274 3.063815 4.282745 4.771182 0.000000 36 H 10.047751 2.501522 4.734904 4.552849 1.775546 37 H 9.103243 2.479564 4.867844 4.902584 1.773849 38 H 8.730615 4.050849 2.616162 3.474964 3.507074 39 H 10.602295 4.330198 4.555172 4.593673 3.572347 40 H 13.987701 4.506190 6.160521 4.657178 6.463535 41 H 13.082084 5.816820 6.625800 6.126919 5.584656 42 H 11.811494 4.952617 3.590003 2.557001 6.883575 43 H 6.650956 5.161249 4.727502 5.458247 5.940999 44 H 10.984487 7.016906 4.779902 5.204900 7.179372 45 H 4.589696 6.865040 5.948887 7.128012 6.740700 46 H 4.605093 5.592468 4.482780 6.021824 3.874621 47 H 2.681210 8.978933 7.731503 9.160132 8.241063 48 H 2.681862 8.068062 6.689259 8.349681 6.136919 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838577 0.000000 39 H 3.191715 4.734045 2.439374 0.000000 40 H 4.962360 6.160040 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533193 5.382647 4.734287 43 H 6.825681 5.584007 6.724878 8.405605 9.386884 44 H 7.340940 8.396268 3.700803 4.737995 7.227834 45 H 8.034533 6.758933 7.502975 9.377169 11.222997 46 H 5.574879 4.973811 4.384888 6.070981 9.526131 47 H 9.775103 8.565859 8.854809 10.818006 13.325721 48 H 7.895005 7.256749 6.444957 8.135532 11.952534 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536413 7.683511 0.000000 44 H 5.906505 4.172844 9.360537 0.000000 45 H 11.717895 9.245304 2.262604 10.103099 0.000000 46 H 8.540546 7.981766 4.803116 7.406762 4.302076 47 H 13.269271 11.115434 4.713021 11.243633 2.454192 48 H 10.583669 10.109758 6.354567 8.913583 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621901 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0470852990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2174 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2408 726. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 Conv=0.22D-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 0.000000585 -0.000002435 -0.000001737 2 9 0.000000362 -0.000002179 -0.000000542 3 9 -0.000000060 0.000000474 -0.000000087 4 8 -0.000000202 0.000001135 0.000000459 5 7 -0.000000206 -0.000000992 0.000002442 6 7 0.000000222 -0.000000037 -0.000001147 7 7 -0.000000382 0.000000217 0.000002953 8 7 -0.000000368 -0.000001218 0.000004300 9 7 -0.000000354 0.000002701 -0.000000050 10 6 -0.000000021 -0.000000065 0.000000065 11 6 0.000000195 -0.000000382 -0.000001372 12 6 0.000000034 -0.000001220 0.000001068 13 6 -0.000000025 0.000000072 0.000000036 14 6 0.000000186 0.000000795 -0.000002307 15 6 0.000000254 -0.000000811 -0.000001319 16 6 0.000000182 -0.000000973 -0.000000269 17 6 -0.000000202 0.000001281 0.000000302 18 6 0.000000257 -0.000000727 -0.000001178 19 6 0.000000160 -0.000000878 -0.000000307 20 6 -0.000000214 0.000001438 0.000000251 21 6 -0.000000230 -0.000001661 0.000003147 22 6 0.000000471 -0.000002017 -0.000001614 23 6 -0.000000046 0.000000345 -0.000000048 24 6 0.000000158 -0.000000006 -0.000000958 25 6 -0.000000557 0.000000005 0.000004187 26 6 0.000000189 -0.000000592 -0.000001199 27 6 -0.000000123 0.000001293 -0.000000522 28 6 0.000000077 0.000000072 -0.000000871 29 6 -0.000000259 0.000002014 -0.000000355 30 6 -0.000000119 0.000001402 -0.000000485 31 6 -0.000000211 0.000002137 -0.000000274 32 1 0.000000378 -0.000001217 -0.000001676 33 1 0.000000029 -0.000001190 0.000001143 34 1 0.000000182 -0.000002142 0.000000759 35 1 0.000000040 0.000001647 -0.000001991 36 1 0.000000158 0.000001093 -0.000002335 37 1 0.000000357 0.000000528 -0.000003293 38 1 -0.000000345 0.000001192 0.000001432 39 1 -0.000000353 0.000002115 0.000000521 40 1 0.000000300 -0.000001722 -0.000000555 41 1 -0.000000380 0.000002374 0.000000460 42 1 0.000000005 -0.000002702 0.000002830 43 1 0.000000569 -0.000002746 -0.000001752 44 1 -0.000000733 0.000000743 0.000004920 45 1 0.000000416 -0.000001594 -0.000001523 46 1 -0.000000180 0.000001773 -0.000000430 47 1 0.000000200 -0.000000367 -0.000001079 48 1 -0.000000398 0.000003025 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004920 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000014 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 50 DE= 5.46D-12 DEPred=-1.01D-11 R=-5.40D-01 Trust test=-5.40D-01 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00241 0.00335 0.00431 0.00506 Eigenvalues --- 0.00745 0.00962 0.01308 0.01372 0.01472 Eigenvalues --- 0.01746 0.01779 0.01883 0.01998 0.02018 Eigenvalues --- 0.02081 0.02088 0.02105 0.02122 0.02129 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02390 Eigenvalues --- 0.02446 0.02518 0.02931 0.03773 0.04650 Eigenvalues --- 0.04782 0.04927 0.05412 0.05513 0.05569 Eigenvalues --- 0.05621 0.05831 0.05869 0.06538 0.07242 Eigenvalues --- 0.08004 0.08256 0.08281 0.09442 0.12424 Eigenvalues --- 0.14211 0.15312 0.15444 0.15973 0.15995 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16023 0.16078 0.16126 0.16242 0.17157 Eigenvalues --- 0.18066 0.18885 0.19795 0.20382 0.21960 Eigenvalues --- 0.22330 0.22710 0.22992 0.23904 0.23926 Eigenvalues --- 0.24070 0.24444 0.24868 0.24947 0.25004 Eigenvalues --- 0.25200 0.25426 0.25764 0.26018 0.26532 Eigenvalues --- 0.26855 0.27779 0.28550 0.29453 0.30625 Eigenvalues --- 0.31380 0.31646 0.32698 0.34277 0.34426 Eigenvalues --- 0.34551 0.34652 0.34710 0.34821 0.35120 Eigenvalues --- 0.35221 0.35435 0.35464 0.35500 0.35535 Eigenvalues --- 0.35621 0.35671 0.35718 0.35938 0.36066 Eigenvalues --- 0.36137 0.40751 0.40905 0.41233 0.41850 Eigenvalues --- 0.42041 0.42660 0.43990 0.44298 0.44956 Eigenvalues --- 0.45668 0.46140 0.46486 0.46847 0.47150 Eigenvalues --- 0.47191 0.48128 0.48472 0.49497 0.50699 Eigenvalues --- 0.51256 0.53125 0.53785 0.55058 0.59460 Eigenvalues --- 0.62394 0.63148 1.25555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.10069144D-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: 0.79652 0.20348 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 -0.00000 0.00000 0.00000 3.33967 R2 3.25888 -0.00000 -0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 -0.00000 0.00000 -0.00000 2.54845 R5 2.67404 0.00000 -0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 -0.00000 0.00000 0.00000 1.84873 R7 2.57498 0.00000 -0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 -0.00000 0.00000 0.00000 2.75547 R9 2.54645 0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 -0.00000 0.00000 -0.00000 0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 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-0.00000 -0.00000 -0.00000 3.14103 D98 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D101 -3.13802 0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D102 0.00873 -0.00000 -0.00000 0.00000 -0.00000 0.00873 D103 0.00289 0.00000 -0.00000 0.00000 -0.00000 0.00289 D104 -3.13355 -0.00000 -0.00000 0.00000 -0.00000 -3.13355 D105 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D106 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D107 -0.00224 0.00000 0.00000 -0.00000 0.00000 -0.00224 D108 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D109 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D110 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D111 3.13490 -0.00000 0.00000 -0.00000 0.00000 3.13490 D112 -0.00418 0.00000 0.00000 -0.00000 0.00000 -0.00418 D113 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D114 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D115 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00065 0.00000 -0.00000 0.00000 -0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D119 3.13875 0.00000 0.00000 -0.00000 0.00000 3.13875 D120 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.299491D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786979 2.573202 2 9 0 -3.575329 -1.121623 1.750311 3 9 0 -7.052019 -1.123891 -1.407996 4 8 0 -0.882084 0.264048 -1.287075 5 7 0 -2.113389 2.063887 0.703607 6 7 0 1.549351 -1.024319 0.243228 7 7 0 -1.792717 2.767605 -0.418304 8 7 0 -3.440393 3.816833 0.723925 9 7 0 8.659374 1.015523 -1.650498 10 6 0 -1.571357 -0.221112 -0.150473 11 6 0 -0.894226 -1.580159 0.257938 12 6 0 -1.434170 0.809628 1.006345 13 6 0 -3.057847 -0.467770 -0.480510 14 6 0 -0.816759 -2.550796 -0.934972 15 6 0 0.477708 -1.407051 0.870523 16 6 0 -3.986655 -0.901713 0.470498 17 6 0 -3.548477 -0.268650 -1.777102 18 6 0 2.663055 -0.995921 1.065846 19 6 0 -5.327246 -1.129527 0.193767 20 6 0 -4.886522 -0.483621 -2.107288 21 6 0 -3.096502 2.706228 1.364439 22 6 0 2.422521 -1.378196 2.364391 23 6 0 -5.754060 -0.910633 -1.110507 24 6 0 3.957327 -0.572020 0.501145 25 6 0 -2.619570 3.803939 -0.358968 26 6 0 5.141381 -0.598565 1.260796 27 6 0 4.022626 -0.126390 -0.831305 28 6 0 6.349934 -0.191744 0.713627 29 6 0 5.226683 0.282356 -1.389498 30 6 0 6.401927 0.253344 -0.619598 31 6 0 7.646823 0.673587 -1.188532 32 1 0 -1.536114 -2.020295 1.025660 33 1 0 -0.374381 1.022709 1.159825 34 1 0 -1.860934 0.424485 1.931413 35 1 0 -0.164973 -2.148269 -1.711228 36 1 0 -1.808820 -2.720316 -1.360386 37 1 0 -0.415480 -3.513226 -0.606386 38 1 0 -1.064909 1.222670 -1.355625 39 1 0 -2.850975 0.056619 -2.539194 40 1 0 -6.007448 -1.463956 0.967296 41 1 0 -5.254018 -0.326070 -3.114653 42 1 0 -3.517350 2.339201 2.289745 43 1 0 3.111582 -1.439251 3.193561 44 1 0 -2.622610 4.571430 -1.120419 45 1 0 5.125350 -0.943975 2.288676 46 1 0 3.113846 -0.104404 -1.420343 47 1 0 7.255466 -0.217880 1.309671 48 1 0 5.263770 0.625041 -2.417795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462814 0.000000 3 F 8.793207 4.697051 0.000000 4 O 4.669643 4.289448 6.325274 0.000000 5 N 5.155784 3.657913 6.245867 2.952684 0.000000 6 N 2.575496 5.342575 8.758997 3.148586 4.812965 7 N 6.017538 4.796529 6.616909 2.802109 1.362620 8 N 7.243451 5.045793 6.480717 4.817816 2.198676 9 N 9.385655 12.877145 15.858240 9.577903 11.076701 10 C 3.912356 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395462 2.405891 3.868339 12 C 3.743354 2.977880 6.413093 2.421205 1.458134 13 C 5.063892 2.381570 4.152606 2.433115 2.950156 14 C 3.921418 4.106457 6.413913 2.837532 5.065717 15 C 1.767276 4.157235 7.872015 3.049071 4.334634 16 C 5.266664 1.362157 3.602022 3.753188 3.515429 17 C 6.308346 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277079 10.025913 4.437541 5.684018 19 C 6.568944 2.343524 2.353831 4.888190 4.559243 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043527 3.876933 6.164603 4.230652 1.347521 22 C 1.724527 6.034660 10.201102 5.191395 5.931325 23 C 7.534811 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187273 5.226532 6.621373 25 C 7.160926 5.442764 6.710482 4.051057 2.100729 26 C 4.725403 8.746099 12.493095 6.596808 7.747955 27 C 4.999160 8.086046 11.134422 4.941291 6.693575 28 C 6.103101 10.022486 13.600828 7.517489 8.758756 29 C 6.319379 9.450130 12.358980 6.109653 7.837831 30 C 6.796020 10.346624 13.547214 7.314537 8.805654 31 C 8.223777 11.738665 14.809964 8.539302 10.038668 32 H 2.778923 2.343315 6.095197 3.315828 4.137330 33 H 3.343542 3.897807 7.469434 2.611637 2.077579 34 H 3.488961 2.315684 6.363684 3.367871 2.063706 35 H 4.398048 4.966566 6.969412 2.552141 5.231635 36 H 4.790003 3.918266 5.481056 3.125803 5.219332 37 H 3.804201 4.610687 7.098955 3.866375 5.975213 38 H 5.274914 4.630849 6.430753 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342512 3.884445 40 H 6.963076 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775154 5.491316 42 H 5.950059 3.503092 6.177393 4.903522 2.136057 43 H 2.456568 6.848258 11.161208 6.239126 6.765513 44 H 8.094174 6.446675 7.220738 4.648736 3.142316 45 H 4.454895 8.719129 12.727375 7.094687 7.997439 46 H 4.931437 7.472137 10.216864 4.015093 6.044554 47 H 6.800513 10.877363 14.591460 8.555412 9.661740 48 H 7.142127 9.927417 12.480269 6.259423 8.138545 6 7 8 9 10 6 N 0.000000 7 N 5.097620 0.000000 8 N 6.968886 2.262831 0.000000 9 N 7.635416 10.669316 12.644746 0.000000 10 C 3.246377 3.008847 4.534630 10.413799 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572360 12 C 3.584286 2.447827 3.626014 10.439390 1.555465 13 C 4.696788 3.474489 4.467083 11.868543 1.542536 14 C 3.052338 5.431835 7.083933 10.150257 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366603 4.756816 12.965202 2.585050 17 C 5.535397 3.761365 4.791450 12.275861 2.560701 18 C 1.384862 6.018367 7.780206 6.883334 4.473255 19 C 6.877580 5.296712 5.320504 14.269832 3.879487 20 C 6.872972 4.795286 5.347987 13.636253 3.858543 21 C 6.062841 2.209479 1.327390 12.253528 3.631851 22 C 2.320989 6.534470 8.003326 7.794073 4.859470 23 C 7.428684 5.449846 5.573790 14.551590 4.346506 24 C 2.463624 6.712785 8.604529 5.409170 5.578000 25 C 6.407387 1.327100 1.358887 11.690077 4.164523 26 C 3.757578 7.888739 9.665962 4.843262 6.869862 27 C 2.842180 6.508763 8.582797 4.845047 5.636059 28 C 4.894901 8.737379 10.579192 3.518536 7.968336 29 C 4.230362 7.509438 9.595691 3.519805 6.928348 30 C 5.091599 8.574043 10.553425 2.596101 8.001153 31 C 6.489374 9.699643 11.681774 1.164300 9.319490 32 H 3.335306 5.007481 6.147307 10.969321 2.149788 33 H 2.954864 2.747149 4.171039 9.460799 2.167192 34 H 4.071738 3.319042 3.932016 11.129075 2.198840 35 H 2.832326 5.337323 7.227779 9.374560 2.850931 36 H 4.089658 5.568219 7.052709 11.118622 2.786809 37 H 3.282844 6.432807 8.040498 10.195720 3.518796 38 H 3.799953 1.948101 4.086213 9.730958 1.947663 39 H 5.317252 3.601045 5.013439 11.584361 2.724068 40 H 7.604129 6.131065 5.876712 15.103521 4.740567 41 H 7.618973 5.368587 5.931911 14.054399 4.728570 42 H 6.416616 3.239046 2.154324 12.866634 4.036924 43 H 3.364104 7.402388 8.755221 7.763300 5.881865 44 H 7.111765 2.106056 2.154017 11.840972 5.001438 45 H 4.120447 8.304410 9.923996 5.643231 7.163649 46 H 2.461982 5.772943 7.932971 5.662164 4.855648 47 H 5.860665 9.683421 11.446546 3.500692 8.946778 48 H 4.857812 7.640848 9.788790 3.503048 7.250910 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657822 4.951368 18 C 3.694360 4.477813 5.949696 4.304651 2.232245 19 C 4.456327 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712803 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471562 22 C 3.934303 4.637341 6.241536 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961154 5.588597 7.084291 5.363756 3.597424 25 C 5.687344 3.497878 4.295853 6.630578 6.185401 26 C 6.196596 6.729460 8.383114 6.643195 4.749296 27 C 5.241691 5.833500 7.097373 5.413699 4.135547 28 C 7.390074 7.853707 9.487281 7.722985 5.998718 29 C 6.606703 7.098242 8.367938 6.690033 5.523998 30 C 7.574011 8.022316 9.488239 7.750619 6.330382 31 C 8.951042 9.343470 10.788602 9.060527 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784535 1.089134 2.836564 4.261310 3.154245 35 H 2.175357 4.212507 3.564753 1.090609 2.761863 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984841 40 H 5.163500 5.107404 3.433464 5.634101 6.486128 41 H 5.652867 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970459 6.450122 5.657658 43 H 4.968323 5.523154 7.245994 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022682 45 H 6.384663 6.909906 8.652161 6.948557 4.881206 46 H 4.589021 5.235334 6.253408 4.655113 3.727489 47 H 8.329431 8.755430 10.470512 8.697226 6.895287 48 H 7.067062 7.524707 8.613746 7.018372 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205325 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043035 22 C 6.700104 7.350910 1.374849 8.051853 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849811 1.474353 9.306373 9.220922 25 C 4.969918 4.411344 7.278384 5.654742 5.155469 26 C 9.167198 9.211477 2.517538 10.536253 10.579038 27 C 8.151343 7.631277 2.490723 9.459237 9.007146 28 C 10.363794 10.207262 3.789965 11.726305 11.588818 29 C 9.473500 8.800982 3.772916 10.765015 10.167539 30 C 10.509286 10.031094 4.287254 11.838386 11.409882 31 C 11.856295 11.250287 5.719040 13.171500 12.620141 32 H 2.750378 3.869540 4.322497 3.982234 4.837557 33 H 4.150553 4.513096 3.648249 5.486005 5.770829 34 H 2.900303 4.132955 4.820087 4.177281 5.127372 35 H 4.573739 3.871099 4.127686 5.596061 5.022045 36 H 3.376747 3.034918 5.371947 4.162370 3.877230 37 H 4.553348 4.659778 4.313996 5.517945 5.605483 38 H 4.047756 2.927421 4.968238 5.108910 4.252194 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746122 4.831263 7.128701 4.438572 5.401561 43 H 7.621613 8.392508 2.219208 8.961501 9.642712 44 H 5.860625 4.971402 7.982068 6.445390 5.626078 45 H 9.291727 9.603224 2.749711 10.662075 10.944132 46 H 7.391082 6.673890 2.679394 8.654955 8.038755 47 H 11.294119 11.236367 4.664230 12.664951 12.616422 48 H 9.810381 8.880590 4.639719 11.048456 10.215379 21 22 23 24 25 21 C 0.000000 22 C 6.938446 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826154 2.545041 9.850031 0.000000 25 C 2.098229 7.726182 5.711132 7.946343 0.000000 26 C 8.876661 3.036108 11.154870 1.407039 9.068519 27 C 7.970383 3.786796 9.812064 1.406511 7.732358 28 C 9.902371 4.422360 12.261768 2.431939 9.877648 29 C 9.095863 4.971161 11.048882 2.432233 8.661825 30 C 10.008655 5.234671 12.221451 2.813070 9.698559 31 C 11.228014 6.642771 13.494425 4.244871 10.765040 32 H 4.988947 4.227917 4.856504 5.705305 6.083812 33 H 3.207186 3.877885 6.150867 4.662694 3.883663 34 H 2.656019 4.667453 5.117836 6.073784 4.152358 35 H 6.451335 4.888641 5.755911 4.936852 6.578938 36 H 6.207268 5.794782 4.347679 6.428758 6.650267 37 H 7.053626 4.630131 5.960543 5.385049 7.645922 38 H 3.705005 5.724089 5.157442 5.647243 3.173837 39 H 4.724306 7.342588 3.377074 7.482768 4.341582 40 H 5.101154 8.545385 2.165096 10.015467 6.402141 41 H 5.823399 9.489792 2.146708 9.898655 5.620595 42 H 1.080747 7.007616 5.208264 8.218582 3.157079 43 H 7.685765 1.079840 9.869349 2.952367 8.541522 44 H 3.142940 8.543728 6.313406 8.507650 1.081138 45 H 9.043066 2.738534 11.398120 2.167463 9.462372 46 H 7.363632 4.052738 8.909869 2.149940 7.019524 47 H 10.757167 5.080958 13.250847 3.414214 10.792392 48 H 9.409080 5.912272 11.200888 3.414669 8.745926 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728589 2.459456 2.459781 1.431802 32 H 6.831219 6.159122 8.101279 7.541261 8.419549 33 H 5.749988 4.961724 6.847657 6.198313 7.048164 34 H 7.108360 6.523217 8.323527 7.828344 8.649383 35 H 6.276297 4.732678 7.221629 5.922956 7.076975 36 H 7.725136 6.404229 8.789794 7.649523 8.764006 37 H 6.546780 5.587310 7.651503 6.844977 7.788726 38 H 6.977148 5.289413 7.827021 6.361561 7.565379 39 H 8.873948 7.084968 9.762134 8.162188 9.451970 40 H 11.186217 10.277473 12.425287 11.610762 12.627745 41 H 11.281983 9.555610 12.219881 10.639147 11.934072 42 H 9.201241 8.524749 10.307916 9.706985 10.545479 43 H 2.926161 4.330490 4.265357 5.333105 5.313325 44 H 9.626972 8.143234 10.322698 8.948740 10.016933 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365189 3.259984 0.000000 34 H 10.009673 2.627326 1.778500 0.000000 35 H 8.322273 3.063815 4.282744 4.771182 0.000000 36 H 10.047751 2.501522 4.734904 4.552849 1.775546 37 H 9.103242 2.479564 4.867844 4.902584 1.773849 38 H 8.730617 4.050849 2.616162 3.474964 3.507074 39 H 10.602297 4.330198 4.555172 4.593673 3.572347 40 H 13.987702 4.506190 6.160521 4.657178 6.463536 41 H 13.082085 5.816820 6.625800 6.126919 5.584657 42 H 11.811496 4.952617 3.590003 2.557001 6.883575 43 H 6.650957 5.161249 4.727501 5.458246 5.941000 44 H 10.984492 7.016905 4.779902 5.204900 7.179372 45 H 4.589696 6.865041 5.948882 7.128008 6.740703 46 H 4.605093 5.592468 4.482787 6.021829 3.874616 47 H 2.681211 8.978934 7.731500 9.160129 8.241065 48 H 2.681862 8.068061 6.689265 8.349686 6.136916 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191715 4.734045 2.439374 0.000000 40 H 4.962360 6.160040 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533193 5.382647 4.734286 43 H 6.825681 5.584007 6.724878 8.405605 9.386883 44 H 7.340940 8.396268 3.700803 4.737994 7.227834 45 H 8.034536 6.758937 7.502972 9.377168 11.222995 46 H 5.574875 4.973805 4.384895 6.070984 9.526133 47 H 9.775105 8.565862 8.854808 10.818007 13.325720 48 H 7.895002 7.256744 6.444963 8.135535 11.952536 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536413 7.683510 0.000000 44 H 5.906504 4.172844 9.360537 0.000000 45 H 11.717895 9.245297 2.262604 10.103094 0.000000 46 H 8.540549 7.981774 4.803116 7.406774 4.302076 47 H 13.269271 11.115430 4.713021 11.243630 2.454192 48 H 10.583672 10.109766 6.354567 8.913594 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691664 0.0621901 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0470512289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3406 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 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 0.000000676 -0.000002431 -0.000001663 2 9 0.000000347 -0.000002181 -0.000000541 3 9 -0.000000067 0.000000473 -0.000000090 4 8 -0.000000177 0.000001084 0.000000441 5 7 -0.000000242 -0.000001083 0.000002590 6 7 0.000000463 0.000000037 -0.000001233 7 7 -0.000000309 0.000000343 0.000002739 8 7 -0.000000236 -0.000001379 0.000004286 9 7 -0.000000352 0.000002708 -0.000000050 10 6 -0.000000053 -0.000000062 0.000000035 11 6 0.000000104 -0.000000388 -0.000001469 12 6 0.000000068 -0.000001304 0.000001071 13 6 -0.000000035 0.000000076 0.000000035 14 6 0.000000176 0.000000785 -0.000002319 15 6 0.000000165 -0.000000849 -0.000001228 16 6 0.000000193 -0.000000974 -0.000000247 17 6 -0.000000200 0.000001277 0.000000294 18 6 0.000000260 -0.000000775 -0.000001027 19 6 0.000000166 -0.000000878 -0.000000292 20 6 -0.000000190 0.000001445 0.000000242 21 6 -0.000000395 -0.000001446 0.000003155 22 6 0.000000463 -0.000001981 -0.000001740 23 6 -0.000000061 0.000000345 -0.000000051 24 6 0.000000205 -0.000000026 -0.000000882 25 6 -0.000000652 0.000000047 0.000004274 26 6 0.000000063 -0.000000619 -0.000001257 27 6 -0.000000197 0.000001263 -0.000000409 28 6 0.000000008 -0.000000026 -0.000000677 29 6 -0.000000404 0.000002048 -0.000000473 30 6 -0.000000100 0.000001395 -0.000000447 31 6 -0.000000021 0.000002199 -0.000000369 32 1 0.000000372 -0.000001221 -0.000001650 33 1 0.000000077 -0.000001174 0.000001148 34 1 0.000000169 -0.000002148 0.000000779 35 1 0.000000052 0.000001659 -0.000001998 36 1 0.000000158 0.000001099 -0.000002329 37 1 0.000000363 0.000000523 -0.000003282 38 1 -0.000000363 0.000001225 0.000001447 39 1 -0.000000349 0.000002115 0.000000519 40 1 0.000000297 -0.000001722 -0.000000552 41 1 -0.000000383 0.000002373 0.000000457 42 1 0.000000034 -0.000002714 0.000002805 43 1 0.000000506 -0.000002739 -0.000001821 44 1 -0.000000716 0.000000714 0.000004927 45 1 0.000000435 -0.000001593 -0.000001577 46 1 -0.000000174 0.000001798 -0.000000443 47 1 0.000000240 -0.000000376 -0.000001091 48 1 -0.000000382 0.000003061 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004927 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000055 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 51 Trust test= 0.00D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00242 0.00320 0.00462 0.00505 Eigenvalues --- 0.00742 0.00962 0.01306 0.01371 0.01474 Eigenvalues --- 0.01746 0.01785 0.01883 0.01999 0.02018 Eigenvalues --- 0.02081 0.02088 0.02105 0.02122 0.02129 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02390 Eigenvalues --- 0.02446 0.02523 0.02932 0.03769 0.04641 Eigenvalues --- 0.04785 0.04947 0.05418 0.05513 0.05576 Eigenvalues --- 0.05621 0.05839 0.05876 0.06536 0.07248 Eigenvalues --- 0.07997 0.08272 0.08281 0.09440 0.12457 Eigenvalues --- 0.14218 0.15340 0.15484 0.15971 0.15988 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16015 Eigenvalues --- 0.16023 0.16082 0.16124 0.16240 0.17157 Eigenvalues --- 0.18064 0.18946 0.19852 0.20432 0.21959 Eigenvalues --- 0.22337 0.22713 0.23047 0.23906 0.23952 Eigenvalues --- 0.24084 0.24442 0.24875 0.24951 0.25006 Eigenvalues --- 0.25208 0.25427 0.25769 0.26014 0.26529 Eigenvalues --- 0.26842 0.27779 0.28590 0.29498 0.30604 Eigenvalues --- 0.31388 0.31659 0.32852 0.34305 0.34429 Eigenvalues --- 0.34552 0.34656 0.34716 0.34826 0.35118 Eigenvalues --- 0.35226 0.35434 0.35463 0.35516 0.35535 Eigenvalues --- 0.35622 0.35674 0.35719 0.35938 0.36056 Eigenvalues --- 0.36149 0.40732 0.40916 0.41393 0.41865 Eigenvalues --- 0.42073 0.42669 0.44001 0.44295 0.44937 Eigenvalues --- 0.45672 0.46139 0.46462 0.46878 0.47143 Eigenvalues --- 0.47214 0.48174 0.48529 0.49485 0.50994 Eigenvalues --- 0.51261 0.53159 0.53872 0.55046 0.59543 Eigenvalues --- 0.62438 0.63021 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.62357245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22672 0.77328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 -0.00000 0.00000 0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 -0.00000 0.00000 2.54845 R5 2.67404 0.00000 -0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 -0.00000 0.00000 0.00000 1.84873 R7 2.57498 0.00000 -0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 -0.00000 0.00000 0.00000 2.75547 R9 2.54645 0.00000 -0.00000 0.00000 0.00000 2.54645 R10 2.45548 0.00000 -0.00000 0.00000 0.00000 2.45548 R11 2.61701 -0.00000 -0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 -0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 -0.00000 0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 0.00000 -0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 0.00000 -0.00000 0.00000 0.00000 2.85807 R21 2.06589 0.00000 -0.00000 0.00000 0.00000 2.06589 R22 2.06328 0.00000 -0.00000 0.00000 0.00000 2.06328 R23 2.05817 0.00000 -0.00000 0.00000 0.00000 2.05817 R24 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 -0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R31 2.04675 0.00000 0.00000 -0.00000 0.00000 2.04675 R32 2.59809 -0.00000 0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 0.00000 -0.00000 0.00000 0.00000 2.62612 R35 2.04655 0.00000 -0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 -0.00000 0.00000 0.00000 2.62429 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 -0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 0.00000 -0.00000 0.00000 0.00000 2.62421 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R47 2.65793 0.00000 -0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R49 2.65558 0.00000 -0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 -0.00000 0.00000 0.00000 2.70571 A1 1.55726 -0.00000 0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 -0.00000 0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A4 1.90635 -0.00000 -0.00000 -0.00000 -0.00000 1.90635 A5 2.27583 0.00000 -0.00000 0.00000 0.00000 2.27583 A6 1.96332 -0.00000 0.00000 -0.00000 -0.00000 1.96332 A7 1.79246 -0.00000 0.00000 -0.00000 -0.00000 1.79246 A8 1.79271 0.00000 0.00000 0.00000 0.00000 1.79271 A9 1.87047 -0.00000 -0.00000 0.00000 0.00000 1.87047 A10 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A11 1.93090 0.00000 -0.00000 0.00000 0.00000 1.93090 A12 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 -0.00000 0.00000 -0.00000 0.00000 1.92845 A15 1.94472 -0.00000 -0.00000 0.00000 0.00000 1.94472 A16 1.97895 0.00000 -0.00000 0.00000 0.00000 1.97895 A17 1.85203 0.00000 0.00000 -0.00000 -0.00000 1.85203 A18 1.91802 -0.00000 -0.00000 0.00000 0.00000 1.91802 A19 1.89630 0.00000 0.00000 -0.00000 -0.00000 1.89630 A20 1.86947 -0.00000 0.00000 -0.00000 -0.00000 1.86947 A21 1.95467 -0.00000 0.00000 -0.00000 -0.00000 1.95467 A22 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A23 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A24 1.89597 0.00000 0.00000 -0.00000 -0.00000 1.89597 A25 1.94206 0.00000 -0.00000 0.00000 0.00000 1.94206 A26 1.90705 -0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14622 -0.00000 0.00000 -0.00000 -0.00000 2.14622 A28 2.10939 0.00000 -0.00000 0.00000 -0.00000 2.10939 A29 2.02756 0.00000 -0.00000 0.00000 0.00000 2.02756 A30 1.92710 -0.00000 -0.00000 -0.00000 -0.00000 1.92710 A31 1.93236 -0.00000 0.00000 -0.00000 -0.00000 1.93236 A32 1.91828 -0.00000 0.00000 -0.00000 -0.00000 1.91828 A33 1.89944 0.00000 -0.00000 0.00000 0.00000 1.89944 A34 1.89597 0.00000 -0.00000 0.00000 0.00000 1.89597 A35 1.88987 0.00000 -0.00000 0.00000 0.00000 1.88987 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10671 -0.00000 0.00000 -0.00000 0.00000 2.10671 A38 2.19728 0.00000 -0.00000 0.00000 0.00000 2.19728 A39 2.08117 0.00000 0.00000 -0.00000 0.00000 2.08117 A40 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 A41 2.16156 -0.00000 -0.00000 -0.00000 -0.00000 2.16156 A42 2.13328 -0.00000 0.00000 -0.00000 -0.00000 2.13328 A43 2.05839 0.00000 -0.00000 0.00000 0.00000 2.05839 A44 2.09150 0.00000 0.00000 -0.00000 -0.00000 2.09150 A45 1.99834 0.00000 0.00000 0.00000 0.00000 1.99834 A46 2.07642 -0.00000 0.00000 -0.00000 -0.00000 2.07642 A47 2.20842 -0.00000 -0.00000 0.00000 -0.00000 2.20842 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11183 0.00000 -0.00000 0.00000 0.00000 2.11183 A50 2.12480 0.00000 0.00000 -0.00000 -0.00000 2.12480 A51 2.06774 0.00000 -0.00000 0.00000 0.00000 2.06774 A52 2.12103 0.00000 -0.00000 0.00000 0.00000 2.12103 A53 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A54 1.92966 -0.00000 -0.00000 -0.00000 -0.00000 1.92966 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20979 0.00000 -0.00000 0.00000 0.00000 2.20979 A57 1.92721 0.00000 -0.00000 0.00000 0.00000 1.92721 A58 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A59 2.25148 -0.00000 -0.00000 -0.00000 -0.00000 2.25148 A60 2.06887 0.00000 0.00000 -0.00000 -0.00000 2.06887 A61 2.08466 0.00000 -0.00000 0.00000 0.00000 2.08466 A62 2.12966 -0.00000 0.00000 -0.00000 -0.00000 2.12966 A63 2.12530 -0.00000 -0.00000 0.00000 -0.00000 2.12530 A64 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A65 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A66 2.00357 0.00000 -0.00000 0.00000 0.00000 2.00357 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15655 0.00000 0.00000 0.00000 0.00000 2.15655 A69 2.11122 0.00000 -0.00000 0.00000 0.00000 2.11122 A70 2.10051 -0.00000 -0.00000 0.00000 -0.00000 2.10051 A71 2.07144 -0.00000 0.00000 -0.00000 -0.00000 2.07144 A72 2.11100 0.00000 -0.00000 0.00000 0.00000 2.11100 A73 2.07446 0.00000 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3.13999 D116 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D117 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D119 3.13875 -0.00000 -0.00000 0.00000 -0.00000 3.13875 D120 -0.00208 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D121 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.110814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760206 -1.786979 2.573201 2 9 0 -3.575327 -1.121621 1.750312 3 9 0 -7.052020 -1.123892 -1.407993 4 8 0 -0.882085 0.264047 -1.287077 5 7 0 -2.113388 2.063887 0.703605 6 7 0 1.549351 -1.024319 0.243228 7 7 0 -1.792717 2.767605 -0.418307 8 7 0 -3.440392 3.816834 0.723923 9 7 0 8.659375 1.015525 -1.650496 10 6 0 -1.571357 -0.221112 -0.150474 11 6 0 -0.894226 -1.580159 0.257938 12 6 0 -1.434169 0.809628 1.006343 13 6 0 -3.057847 -0.467770 -0.480510 14 6 0 -0.816759 -2.550797 -0.934973 15 6 0 0.477708 -1.407051 0.870523 16 6 0 -3.986654 -0.901712 0.470499 17 6 0 -3.548478 -0.268651 -1.777102 18 6 0 2.663055 -0.995922 1.065846 19 6 0 -5.327246 -1.129526 0.193769 20 6 0 -4.886523 -0.483622 -2.107287 21 6 0 -3.096500 2.706229 1.364438 22 6 0 2.422520 -1.378196 2.364391 23 6 0 -5.754061 -0.910633 -1.110505 24 6 0 3.957327 -0.572020 0.501146 25 6 0 -2.619570 3.803938 -0.358970 26 6 0 5.141382 -0.598569 1.260795 27 6 0 4.022626 -0.126386 -0.831303 28 6 0 6.349935 -0.191748 0.713627 29 6 0 5.226682 0.282362 -1.389495 30 6 0 6.401927 0.253345 -0.619596 31 6 0 7.646823 0.673588 -1.188530 32 1 0 -1.536115 -2.020295 1.025659 33 1 0 -0.374380 1.022710 1.159822 34 1 0 -1.860933 0.424486 1.931412 35 1 0 -0.164973 -2.148269 -1.711229 36 1 0 -1.808820 -2.720317 -1.360387 37 1 0 -0.415480 -3.513227 -0.606386 38 1 0 -1.064909 1.222669 -1.355627 39 1 0 -2.850977 0.056617 -2.539195 40 1 0 -6.007448 -1.463955 0.967299 41 1 0 -5.254020 -0.326073 -3.114652 42 1 0 -3.517348 2.339202 2.289744 43 1 0 3.111581 -1.439250 3.193561 44 1 0 -2.622610 4.571429 -1.120422 45 1 0 5.125351 -0.943984 2.288674 46 1 0 3.113845 -0.104396 -1.420340 47 1 0 7.255467 -0.217888 1.309670 48 1 0 5.263769 0.625050 -2.417791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462813 0.000000 3 F 8.793206 4.697051 0.000000 4 O 4.669644 4.289448 6.325274 0.000000 5 N 5.155784 3.657912 6.245867 2.952684 0.000000 6 N 2.575496 5.342575 8.758997 3.148587 4.812964 7 N 6.017539 4.796528 6.616909 2.802109 1.362620 8 N 7.243451 5.045792 6.480717 4.817816 2.198676 9 N 9.385655 12.877143 15.858242 9.577904 11.076700 10 C 3.912357 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395462 2.405891 3.868339 12 C 3.743354 2.977880 6.413093 2.421205 1.458134 13 C 5.063892 2.381570 4.152606 2.433115 2.950156 14 C 3.921418 4.106458 6.413913 2.837532 5.065717 15 C 1.767276 4.157234 7.872015 3.049072 4.334634 16 C 5.266663 1.362157 3.602022 3.753188 3.515429 17 C 6.308345 3.629177 3.625256 2.762888 3.695149 18 C 2.553179 6.277078 10.025913 4.437543 5.684018 19 C 6.568943 2.343524 2.353831 4.888190 4.559243 20 C 7.449246 4.123997 2.363965 4.155392 4.699063 21 C 6.043526 3.876933 6.164603 4.230652 1.347521 22 C 1.724527 6.034658 10.201101 5.191396 5.931325 23 C 7.534809 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655283 11.187273 5.226533 6.621373 25 C 7.160927 5.442764 6.710482 4.051058 2.100729 26 C 4.725403 8.746098 12.493096 6.596811 7.747956 27 C 4.999160 8.086045 11.134423 4.941291 6.693572 28 C 6.103101 10.022485 13.600829 7.517491 8.758757 29 C 6.319379 9.450129 12.358981 6.109653 7.837827 30 C 6.796020 10.346623 13.547215 7.314538 8.805653 31 C 8.223777 11.738664 14.809965 8.539303 10.038666 32 H 2.778923 2.343315 6.095196 3.315828 4.137331 33 H 3.343543 3.897807 7.469434 2.611637 2.077579 34 H 3.488960 2.315684 6.363685 3.367871 2.063706 35 H 4.398048 4.966567 6.969413 2.552141 5.231635 36 H 4.790003 3.918268 5.481057 3.125802 5.219332 37 H 3.804201 4.610688 7.098955 3.866375 5.975213 38 H 5.274915 4.630848 6.430753 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342512 3.884446 40 H 6.963074 2.577889 2.617019 5.859825 5.261074 41 H 8.405762 5.207569 2.604227 4.775154 5.491316 42 H 5.950058 3.503091 6.177393 4.903522 2.136057 43 H 2.456568 6.848256 11.161207 6.239127 6.765513 44 H 8.094174 6.446674 7.220737 4.648736 3.142316 45 H 4.454895 8.719128 12.727375 7.094690 7.997442 46 H 4.931437 7.472135 10.216865 4.015092 6.044548 47 H 6.800513 10.877363 14.591461 8.555414 9.661743 48 H 7.142127 9.927415 12.480271 6.259422 8.138539 6 7 8 9 10 6 N 0.000000 7 N 5.097621 0.000000 8 N 6.968886 2.262831 0.000000 9 N 7.635416 10.669316 12.644744 0.000000 10 C 3.246377 3.008848 4.534630 10.413799 0.000000 11 C 2.506041 4.490840 5.985619 10.082211 1.572360 12 C 3.584286 2.447827 3.626014 10.439388 1.555465 13 C 4.696789 3.474489 4.467083 11.868543 1.542536 14 C 3.052338 5.431835 7.083933 10.150258 2.571437 15 C 1.299385 4.923786 6.531614 8.897419 2.578285 16 C 5.542025 4.366603 4.756816 12.965202 2.585050 17 C 5.535398 3.761366 4.791450 12.275863 2.560701 18 C 1.384862 6.018368 7.780205 6.883334 4.473255 19 C 6.877580 5.296712 5.320503 14.269832 3.879487 20 C 6.872973 4.795286 5.347987 13.636255 3.858543 21 C 6.062841 2.209479 1.327390 12.253526 3.631851 22 C 2.320989 6.534470 8.003325 7.794073 4.859470 23 C 7.428684 5.449846 5.573790 14.551591 4.346506 24 C 2.463623 6.712786 8.604529 5.409170 5.578000 25 C 6.407388 1.327100 1.358887 11.690076 4.164523 26 C 3.757578 7.888742 9.665964 4.843262 6.869863 27 C 2.842180 6.508760 8.582793 4.845047 5.636058 28 C 4.894900 8.737381 10.579194 3.518536 7.968337 29 C 4.230362 7.509435 9.595687 3.519805 6.928348 30 C 5.091599 8.574043 10.553423 2.596101 8.001153 31 C 6.489374 9.699642 11.681772 1.164300 9.319490 32 H 3.335306 5.007481 6.147307 10.969321 2.149788 33 H 2.954863 2.747149 4.171039 9.460796 2.167192 34 H 4.071737 3.319042 3.932016 11.129073 2.198840 35 H 2.832326 5.337323 7.227779 9.374561 2.850931 36 H 4.089658 5.568218 7.052709 11.118623 2.786808 37 H 3.282844 6.432807 8.040498 10.195721 3.518796 38 H 3.799954 1.948102 4.086213 9.730959 1.947663 39 H 5.317253 3.601046 5.013440 11.584363 2.724068 40 H 7.604128 6.131065 5.876711 15.103521 4.740567 41 H 7.618974 5.368588 5.931912 14.054401 4.728570 42 H 6.416615 3.239046 2.154324 12.866631 4.036924 43 H 3.364104 7.402389 8.755221 7.763299 5.881865 44 H 7.111765 2.106056 2.154017 11.840972 5.001438 45 H 4.120447 8.304415 9.924001 5.643231 7.163651 46 H 2.461982 5.772937 7.932965 5.662164 4.855646 47 H 5.860665 9.683425 11.446549 3.500692 8.946779 48 H 4.857812 7.640843 9.788784 3.503048 7.250908 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839670 4.510645 17 C 3.592561 3.657944 1.400542 3.657822 4.951369 18 C 3.694360 4.477812 5.949696 4.304651 2.232245 19 C 4.456327 4.424550 2.458199 4.861950 5.850855 20 C 4.768136 4.825551 2.447593 4.712803 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471562 22 C 3.934303 4.637340 6.241536 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961154 5.588596 7.084291 5.363757 3.597424 25 C 5.687345 3.497878 4.295853 6.630578 6.185402 26 C 6.196596 6.729461 8.383115 6.643194 4.749295 27 C 5.241691 5.833496 7.097373 5.413701 4.135547 28 C 7.390074 7.853707 9.487282 7.722984 5.998718 29 C 6.606704 7.098239 8.367938 6.690034 5.523998 30 C 7.574011 8.022315 9.488239 7.750619 6.330382 31 C 8.951042 9.343468 10.788603 9.060528 7.743705 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784535 1.089134 2.836564 4.261310 3.154244 35 H 2.175357 4.212507 3.564754 1.090609 2.761863 36 H 2.180692 4.266414 2.721804 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723054 38 H 3.238606 2.426080 2.755942 3.804941 3.775029 39 H 3.785744 3.891685 2.134469 3.675619 4.984841 40 H 5.163500 5.107404 3.433464 5.634102 6.486128 41 H 5.652866 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970459 6.450122 5.657657 43 H 4.968323 5.523153 7.245993 5.806219 3.512098 44 H 6.536759 4.481815 5.098279 7.349938 7.022682 45 H 6.384663 6.909909 8.652162 6.948555 4.881206 46 H 4.589022 5.235328 6.253407 4.655116 3.727489 47 H 8.329431 8.755432 10.470513 8.697225 6.895287 48 H 7.067063 7.524703 8.613746 7.018374 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869820 0.000000 19 C 1.387683 2.790959 8.038860 0.000000 20 C 2.762163 1.394847 8.205325 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589085 5.043035 22 C 6.700103 7.350910 1.374849 8.051852 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849812 1.474353 9.306373 9.220923 25 C 4.969918 4.411344 7.278385 5.654741 5.155470 26 C 9.167198 9.211479 2.517538 10.536253 10.579039 27 C 8.151343 7.631277 2.490723 9.459237 9.007147 28 C 10.363794 10.207263 3.789965 11.726305 11.588819 29 C 9.473499 8.800983 3.772916 10.765015 10.167541 30 C 10.509286 10.031095 4.287254 11.838386 11.409884 31 C 11.856295 11.250289 5.719040 13.171500 12.620143 32 H 2.750377 3.869539 4.322497 3.982234 4.837556 33 H 4.150553 4.513096 3.648249 5.486005 5.770830 34 H 2.900303 4.132956 4.820086 4.177281 5.127372 35 H 4.573740 3.871100 4.127686 5.596063 5.022047 36 H 3.376748 3.034918 5.371947 4.162371 3.877231 37 H 4.553348 4.659777 4.313996 5.517945 5.605483 38 H 4.047756 2.927421 4.968239 5.108910 4.252194 39 H 3.356548 1.083095 6.671484 3.874008 2.149850 40 H 2.155582 3.873889 8.683685 1.082990 3.416227 41 H 3.845892 2.168227 8.978048 3.405370 1.083817 42 H 3.746122 4.831264 7.128700 4.438572 5.401561 43 H 7.621612 8.392508 2.219208 8.961500 9.642712 44 H 5.860625 4.971402 7.982069 6.445389 5.626078 45 H 9.291727 9.603225 2.749710 10.662075 10.944133 46 H 7.391081 6.673890 2.679394 8.654955 8.038756 47 H 11.294119 11.236369 4.664230 12.664951 12.616424 48 H 9.810380 8.880591 4.639719 11.048456 10.215381 21 22 23 24 25 21 C 0.000000 22 C 6.938445 0.000000 23 C 5.125394 8.896629 0.000000 24 C 7.826152 2.545041 9.850032 0.000000 25 C 2.098229 7.726182 5.711132 7.946344 0.000000 26 C 8.876662 3.036108 11.154870 1.407039 9.068522 27 C 7.970379 3.786796 9.812064 1.406511 7.732354 28 C 9.902371 4.422360 12.261769 2.431939 9.877651 29 C 9.095859 4.971161 11.048882 2.432233 8.661822 30 C 10.008654 5.234671 12.221452 2.813070 9.698559 31 C 11.228012 6.642771 13.494426 4.244871 10.765040 32 H 4.988948 4.227917 4.856503 5.705305 6.083812 33 H 3.207186 3.877885 6.150867 4.662693 3.883663 34 H 2.656019 4.667451 5.117836 6.073782 4.152358 35 H 6.451336 4.888641 5.755912 4.936852 6.578938 36 H 6.207269 5.794782 4.347680 6.428758 6.650267 37 H 7.053626 4.630132 5.960544 5.385049 7.645922 38 H 3.705005 5.724090 5.157442 5.647244 3.173837 39 H 4.724306 7.342589 3.377074 7.482770 4.341583 40 H 5.101153 8.545384 2.165096 10.015467 6.402141 41 H 5.823400 9.489792 2.146708 9.898656 5.620596 42 H 1.080746 7.007615 5.208264 8.218580 3.157079 43 H 7.685764 1.079840 9.869348 2.952367 8.541522 44 H 3.142940 8.543729 6.313406 8.507651 1.081138 45 H 9.043070 2.738534 11.398120 2.167463 9.462378 46 H 7.363626 4.052738 8.909869 2.149940 7.019517 47 H 10.757169 5.080958 13.250848 3.414214 10.792396 48 H 9.409074 5.912272 11.200889 3.414669 8.745920 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727575 3.728589 2.459456 2.459781 1.431802 32 H 6.831219 6.159123 8.101279 7.541261 8.419549 33 H 5.749989 4.961719 6.847657 6.198309 7.048162 34 H 7.108360 6.523213 8.323526 7.828340 8.649380 35 H 6.276296 4.732680 7.221628 5.922957 7.076976 36 H 7.725135 6.404230 8.789793 7.649524 8.764006 37 H 6.546778 5.587312 7.651502 6.844979 7.788727 38 H 6.977150 5.289412 7.827024 6.361560 7.565380 39 H 8.873950 7.084970 9.762136 8.162190 9.451973 40 H 11.186216 10.277472 12.425287 11.610761 12.627745 41 H 11.281985 9.555612 12.219883 10.639149 11.934075 42 H 9.201242 8.524744 10.307916 9.706980 10.545477 43 H 2.926161 4.330490 4.265357 5.333104 5.313325 44 H 9.626975 8.143231 10.322701 8.948737 10.016933 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397587 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365186 3.259985 0.000000 34 H 10.009670 2.627327 1.778500 0.000000 35 H 8.322274 3.063815 4.282744 4.771182 0.000000 36 H 10.047751 2.501522 4.734904 4.552849 1.775546 37 H 9.103243 2.479564 4.867843 4.902584 1.773849 38 H 8.730618 4.050849 2.616161 3.474964 3.507074 39 H 10.602299 4.330197 4.555172 4.593674 3.572348 40 H 13.987701 4.506189 6.160521 4.657178 6.463537 41 H 13.082088 5.816819 6.625800 6.126919 5.584658 42 H 11.811493 4.952617 3.590003 2.557001 6.883575 43 H 6.650956 5.161249 4.727501 5.458244 5.941000 44 H 10.984492 7.016905 4.779902 5.204900 7.179372 45 H 4.589696 6.865040 5.948886 7.128009 6.740701 46 H 4.605094 5.592468 4.482780 6.021824 3.874620 47 H 2.681211 8.978933 7.731501 9.160129 8.241064 48 H 2.681862 8.068062 6.689259 8.349681 6.136918 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012551 4.838578 0.000000 39 H 3.191714 4.734045 2.439374 0.000000 40 H 4.962362 6.160041 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800148 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382648 4.734286 43 H 6.825681 5.584007 6.724879 8.405605 9.386881 44 H 7.340940 8.396268 3.700804 4.737995 7.227833 45 H 8.034534 6.758934 7.502976 9.377171 11.222995 46 H 5.574878 4.973809 4.384891 6.070984 9.526132 47 H 9.775104 8.565860 8.854811 10.818009 13.325720 48 H 7.895005 7.256748 6.444960 8.135537 11.952536 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536413 7.683508 0.000000 44 H 5.906505 4.172844 9.360538 0.000000 45 H 11.717897 9.245300 2.262604 10.103100 0.000000 46 H 8.540550 7.981768 4.803116 7.406768 4.302076 47 H 13.269273 11.115431 4.713021 11.243635 2.454192 48 H 10.583674 10.109759 6.354567 8.913589 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691664 0.0621901 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0470599737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1645 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 Conv=0.47D-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 0.000000562 -0.000002434 -0.000001775 2 9 0.000000348 -0.000002180 -0.000000552 3 9 -0.000000073 0.000000472 -0.000000092 4 8 -0.000000209 0.000001137 0.000000472 5 7 -0.000000197 -0.000000988 0.000002427 6 7 0.000000110 -0.000000053 -0.000001126 7 7 -0.000000428 0.000000199 0.000003037 8 7 -0.000000404 -0.000001167 0.000004295 9 7 -0.000000301 0.000002719 -0.000000075 10 6 -0.000000021 -0.000000072 0.000000097 11 6 0.000000219 -0.000000374 -0.000001334 12 6 0.000000038 -0.000001193 0.000001073 13 6 -0.000000033 0.000000065 0.000000017 14 6 0.000000195 0.000000805 -0.000002299 15 6 0.000000262 -0.000000809 -0.000001359 16 6 0.000000202 -0.000000971 -0.000000270 17 6 -0.000000190 0.000001280 0.000000322 18 6 0.000000277 -0.000000727 -0.000001212 19 6 0.000000155 -0.000000880 -0.000000308 20 6 -0.000000215 0.000001440 0.000000246 21 6 -0.000000162 -0.000001741 0.000003137 22 6 0.000000448 -0.000002026 -0.000001567 23 6 -0.000000033 0.000000347 -0.000000041 24 6 0.000000149 -0.000000000 -0.000000987 25 6 -0.000000515 0.000000003 0.000004135 26 6 0.000000272 -0.000000575 -0.000001188 27 6 -0.000000075 0.000001323 -0.000000590 28 6 0.000000108 0.000000135 -0.000001041 29 6 -0.000000116 0.000002009 -0.000000263 30 6 -0.000000052 0.000001425 -0.000000520 31 6 -0.000000501 0.000002039 -0.000000141 32 1 0.000000392 -0.000001210 -0.000001687 33 1 0.000000005 -0.000001194 0.000001141 34 1 0.000000191 -0.000002134 0.000000746 35 1 0.000000036 0.000001643 -0.000001994 36 1 0.000000160 0.000001093 -0.000002337 37 1 0.000000355 0.000000531 -0.000003300 38 1 -0.000000339 0.000001183 0.000001418 39 1 -0.000000353 0.000002116 0.000000523 40 1 0.000000300 -0.000001722 -0.000000555 41 1 -0.000000382 0.000002374 0.000000459 42 1 -0.000000006 -0.000002704 0.000002845 43 1 0.000000602 -0.000002745 -0.000001720 44 1 -0.000000739 0.000000763 0.000004910 45 1 0.000000405 -0.000001607 -0.000001493 46 1 -0.000000191 0.000001771 -0.000000425 47 1 0.000000164 -0.000000376 -0.000001080 48 1 -0.000000419 0.000003011 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004910 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000021 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 52 DE= -2.82D-11 DEPred=-2.11D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 9.14D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00241 0.00335 0.00430 0.00506 Eigenvalues --- 0.00746 0.00962 0.01309 0.01372 0.01472 Eigenvalues --- 0.01746 0.01778 0.01882 0.01998 0.02018 Eigenvalues --- 0.02081 0.02088 0.02105 0.02122 0.02129 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02390 Eigenvalues --- 0.02446 0.02519 0.02932 0.03771 0.04651 Eigenvalues --- 0.04781 0.04933 0.05413 0.05514 0.05568 Eigenvalues --- 0.05621 0.05831 0.05871 0.06539 0.07241 Eigenvalues --- 0.08001 0.08259 0.08280 0.09442 0.12426 Eigenvalues --- 0.14208 0.15310 0.15440 0.15973 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16012 Eigenvalues --- 0.16022 0.16078 0.16126 0.16246 0.17156 Eigenvalues --- 0.18068 0.18876 0.19794 0.20376 0.21962 Eigenvalues --- 0.22334 0.22717 0.22993 0.23905 0.23928 Eigenvalues --- 0.24068 0.24447 0.24876 0.24949 0.25004 Eigenvalues --- 0.25204 0.25423 0.25766 0.26006 0.26530 Eigenvalues --- 0.26851 0.27759 0.28552 0.29465 0.30628 Eigenvalues --- 0.31418 0.31649 0.32660 0.34278 0.34426 Eigenvalues --- 0.34551 0.34656 0.34711 0.34821 0.35121 Eigenvalues --- 0.35218 0.35435 0.35465 0.35496 0.35535 Eigenvalues --- 0.35621 0.35672 0.35719 0.35940 0.36079 Eigenvalues --- 0.36128 0.40707 0.40904 0.41221 0.41835 Eigenvalues --- 0.42038 0.42655 0.43986 0.44308 0.44983 Eigenvalues --- 0.45661 0.46145 0.46508 0.46847 0.47155 Eigenvalues --- 0.47193 0.48124 0.48489 0.49514 0.50702 Eigenvalues --- 0.51257 0.53137 0.53794 0.55030 0.59459 Eigenvalues --- 0.62330 0.63128 1.25497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.27185241D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.33703357D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 -0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 -0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 -0.00000 0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 R24 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 -0.00000 0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 0.00000 0.00000 0.00000 0.00000 2.59809 R33 2.78612 0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 0.00000 0.00000 0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 0.00000 0.00000 0.00000 2.65892 R41 2.65792 0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 -0.00000 0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 -0.00000 0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 -0.00000 0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 -0.00000 0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 0.00000 0.00000 0.00000 0.00000 1.55726 A2 1.87676 0.00000 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D119 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D120 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.823949D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760206 -1.786981 2.573198 2 9 0 -3.575328 -1.121628 1.750308 3 9 0 -7.052019 -1.123888 -1.407999 4 8 0 -0.882085 0.264053 -1.287073 5 7 0 -2.113391 2.063885 0.703613 6 7 0 1.549352 -1.024318 0.243226 7 7 0 -1.792720 2.767608 -0.418295 8 7 0 -3.440396 3.816831 0.723937 9 7 0 8.659378 1.015513 -1.650501 10 6 0 -1.571358 -0.221110 -0.150473 11 6 0 -0.894225 -1.580158 0.257934 12 6 0 -1.434171 0.809626 1.006348 13 6 0 -3.057847 -0.467768 -0.480511 14 6 0 -0.816758 -2.550792 -0.934979 15 6 0 0.477709 -1.407051 0.870520 16 6 0 -3.986655 -0.901714 0.470496 17 6 0 -3.548478 -0.268644 -1.777102 18 6 0 2.663055 -0.995921 1.065845 19 6 0 -5.327246 -1.129528 0.193764 20 6 0 -4.886522 -0.483615 -2.107289 21 6 0 -3.096504 2.706224 1.364448 22 6 0 2.422520 -1.378198 2.364389 23 6 0 -5.754061 -0.910630 -1.110509 24 6 0 3.957327 -0.572020 0.501144 25 6 0 -2.619573 3.803940 -0.358955 26 6 0 5.141376 -0.598535 1.260805 27 6 0 4.022633 -0.126421 -0.831316 28 6 0 6.349930 -0.191717 0.713635 29 6 0 5.226691 0.282324 -1.389509 30 6 0 6.401929 0.253340 -0.619599 31 6 0 7.646825 0.673580 -1.188534 32 1 0 -1.536114 -2.020297 1.025654 33 1 0 -0.374382 1.022708 1.159828 34 1 0 -1.860935 0.424480 1.931415 35 1 0 -0.164972 -2.148262 -1.711234 36 1 0 -1.808819 -2.720311 -1.360394 37 1 0 -0.415478 -3.513223 -0.606395 38 1 0 -1.064910 1.222676 -1.355621 39 1 0 -2.850976 0.056628 -2.539193 40 1 0 -6.007448 -1.463961 0.967292 41 1 0 -5.254019 -0.326061 -3.114653 42 1 0 -3.517352 2.339194 2.289753 43 1 0 3.111581 -1.439256 3.193558 44 1 0 -2.622613 4.571434 -1.120404 45 1 0 5.125340 -0.943919 2.288694 46 1 0 3.113857 -0.104456 -1.420361 47 1 0 7.255457 -0.217830 1.309687 48 1 0 5.263783 0.624984 -2.417814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462813 0.000000 3 F 8.793206 4.697051 0.000000 4 O 4.669642 4.289448 6.325274 0.000000 5 N 5.155781 3.657913 6.245867 2.952684 0.000000 6 N 2.575496 5.342576 8.758997 3.148587 4.812966 7 N 6.017536 4.796529 6.616909 2.802109 1.362620 8 N 7.243448 5.045793 6.480716 4.817816 2.198676 9 N 9.385655 12.877147 15.858242 9.577906 11.076709 10 C 3.912355 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395462 2.405891 3.868339 12 C 3.743351 2.977881 6.413093 2.421205 1.458134 13 C 5.063891 2.381570 4.152606 2.433115 2.950156 14 C 3.921419 4.106457 6.413913 2.837533 5.065717 15 C 1.767276 4.157235 7.872015 3.049072 4.334634 16 C 5.266663 1.362157 3.602022 3.753188 3.515429 17 C 6.308345 3.629177 3.625256 2.762887 3.695148 18 C 2.553179 6.277079 10.025914 4.437542 5.684018 19 C 6.568944 2.343524 2.353831 4.888190 4.559244 20 C 7.449246 4.123997 2.363966 4.155392 4.699063 21 C 6.043524 3.876934 6.164603 4.230652 1.347521 22 C 1.724527 6.034659 10.201102 5.191395 5.931324 23 C 7.534810 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655285 11.187273 5.226533 6.621375 25 C 7.160924 5.442765 6.710482 4.051058 2.100729 26 C 4.725403 8.746095 12.493094 6.596804 7.747941 27 C 4.999160 8.086052 11.134425 4.941300 6.693597 28 C 6.103102 10.022483 13.600827 7.517486 8.758746 29 C 6.319379 9.450136 12.358984 6.109662 7.837852 30 C 6.796021 10.346626 13.547215 7.314540 8.805659 31 C 8.223777 11.738667 14.809965 8.539305 10.038674 32 H 2.778923 2.343315 6.095197 3.315828 4.137330 33 H 3.343540 3.897807 7.469434 2.611637 2.077579 34 H 3.488958 2.315685 6.363685 3.367871 2.063706 35 H 4.398049 4.966566 6.969412 2.552142 5.231635 36 H 4.790004 3.918266 5.481056 3.125803 5.219332 37 H 3.804203 4.610686 7.098955 3.866375 5.975213 38 H 5.274913 4.630848 6.430752 0.978305 2.459145 39 H 6.525034 4.506972 4.507991 2.342512 3.884445 40 H 6.963075 2.577889 2.617019 5.859825 5.261075 41 H 8.405762 5.207569 2.604227 4.775153 5.491316 42 H 5.950056 3.503092 6.177393 4.903522 2.136057 43 H 2.456568 6.848257 11.161207 6.239126 6.765512 44 H 8.094171 6.446675 7.220737 4.648736 3.142316 45 H 4.454896 8.719121 12.727372 7.094679 7.997412 46 H 4.931438 7.472147 10.216870 4.015111 6.044592 47 H 6.800513 10.877358 14.591458 8.555406 9.661721 48 H 7.142127 9.927426 12.480275 6.259436 8.138577 6 7 8 9 10 6 N 0.000000 7 N 5.097622 0.000000 8 N 6.968888 2.262831 0.000000 9 N 7.635416 10.669325 12.644756 0.000000 10 C 3.246378 3.008848 4.534630 10.413802 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572360 12 C 3.584288 2.447827 3.626014 10.439395 1.555465 13 C 4.696789 3.474489 4.467083 11.868545 1.542536 14 C 3.052338 5.431835 7.083933 10.150254 2.571437 15 C 1.299385 4.923786 6.531614 8.897419 2.578285 16 C 5.542026 4.366603 4.756816 12.965204 2.585050 17 C 5.535398 3.761365 4.791450 12.275863 2.560700 18 C 1.384863 6.018368 7.780206 6.883333 4.473255 19 C 6.877580 5.296712 5.320503 14.269834 3.879487 20 C 6.872973 4.795285 5.347987 13.636255 3.858543 21 C 6.062843 2.209479 1.327390 12.253537 3.631851 22 C 2.320988 6.534469 8.003324 7.794073 4.859469 23 C 7.428685 5.449845 5.573789 14.551592 4.346506 24 C 2.463624 6.712788 8.604531 5.409170 5.578001 25 C 6.407389 1.327100 1.358887 11.690087 4.164523 26 C 3.757579 7.888725 9.665945 4.843262 6.869858 27 C 2.842179 6.508787 8.582823 4.845046 5.636067 28 C 4.894901 8.737368 10.579180 3.518536 7.968333 29 C 4.230361 7.509461 9.595717 3.519805 6.928356 30 C 5.091599 8.574050 10.553432 2.596101 8.001155 31 C 6.489374 9.699651 11.681783 1.164300 9.319492 32 H 3.335306 5.007481 6.147307 10.969320 2.149788 33 H 2.954865 2.747149 4.171039 9.460804 2.167192 34 H 4.071738 3.319042 3.932016 11.129079 2.198840 35 H 2.832326 5.337324 7.227780 9.374557 2.850931 36 H 4.089658 5.568219 7.052709 11.118619 2.786809 37 H 3.282843 6.432807 8.040498 10.195715 3.518796 38 H 3.799955 1.948102 4.086213 9.730963 1.947663 39 H 5.317253 3.601045 5.013439 11.584363 2.724068 40 H 7.604129 6.131065 5.876712 15.103523 4.740567 41 H 7.618974 5.368587 5.931910 14.054400 4.728570 42 H 6.416617 3.239046 2.154324 12.866642 4.036924 43 H 3.364104 7.402388 8.755220 7.763301 5.881865 44 H 7.111767 2.106056 2.154017 11.840984 5.001439 45 H 4.120449 8.304383 9.923963 5.643230 7.163641 46 H 2.461980 5.772987 7.933016 5.662163 4.855663 47 H 5.860666 9.683401 11.446522 3.500691 8.946772 48 H 4.857811 7.640886 9.788832 3.503048 7.250921 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119455 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657822 4.951368 18 C 3.694360 4.477812 5.949696 4.304651 2.232245 19 C 4.456327 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712803 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471562 22 C 3.934303 4.637339 6.241536 4.770087 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961155 5.588598 7.084292 5.363756 3.597424 25 C 5.687345 3.497878 4.295853 6.630578 6.185402 26 C 6.196597 6.729449 8.383111 6.643203 4.749296 27 C 5.241690 5.833516 7.097379 5.413689 4.135547 28 C 7.390075 7.853699 9.487279 7.722990 5.998719 29 C 6.606703 7.098257 8.367944 6.690024 5.523997 30 C 7.574011 8.022320 9.488240 7.750617 6.330382 31 C 8.951042 9.343474 10.788604 9.060524 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836564 4.261310 3.154244 35 H 2.175357 4.212508 3.564753 1.090609 2.761863 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775029 39 H 3.785744 3.891684 2.134469 3.675620 4.984841 40 H 5.163500 5.107405 3.433464 5.634101 6.486128 41 H 5.652867 5.732685 3.432485 5.421226 7.064194 42 H 5.135212 2.885541 3.970459 6.450121 5.657657 43 H 4.968322 5.523153 7.245993 5.806219 3.512097 44 H 6.536760 4.481815 5.098280 7.349939 7.022682 45 H 6.384666 6.909886 8.652154 6.948572 4.881208 46 H 4.589019 5.235363 6.253419 4.655093 3.727488 47 H 8.329433 8.755417 10.470508 8.697235 6.895287 48 H 7.067060 7.524730 8.613755 7.018357 6.152139 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869820 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205325 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043035 22 C 6.700104 7.350910 1.374849 8.051852 8.615003 23 C 2.371367 2.391879 8.694345 1.389682 1.388717 24 C 7.950880 7.849812 1.474353 9.306374 9.220923 25 C 4.969918 4.411343 7.278385 5.654742 5.155469 26 C 9.167195 9.211475 2.517538 10.536251 10.579036 27 C 8.151349 7.631282 2.490723 9.459242 9.007150 28 C 10.363792 10.207260 3.789965 11.726303 11.588816 29 C 9.473505 8.800987 3.772916 10.765020 10.167544 30 C 10.509288 10.031095 4.287254 11.838388 11.409884 31 C 11.856297 11.250289 5.719040 13.171502 12.620143 32 H 2.750378 3.869540 4.322497 3.982234 4.837558 33 H 4.150553 4.513096 3.648249 5.486006 5.770829 34 H 2.900304 4.132956 4.820087 4.177282 5.127373 35 H 4.573739 3.871099 4.127687 5.596061 5.022046 36 H 3.376747 3.034918 5.371947 4.162370 3.877231 37 H 4.553347 4.659778 4.313996 5.517945 5.605483 38 H 4.047756 2.927420 4.968239 5.108910 4.252193 39 H 3.356548 1.083095 6.671484 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082990 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746122 4.831263 7.128701 4.438572 5.401561 43 H 7.621612 8.392507 2.219208 8.961501 9.642712 44 H 5.860625 4.971402 7.982069 6.445390 5.626077 45 H 9.291721 9.603219 2.749711 10.662070 10.944128 46 H 7.391091 6.673899 2.679394 8.654963 8.038762 47 H 11.294114 11.236363 4.664230 12.664947 12.616419 48 H 9.810389 8.880598 4.639719 11.048463 10.215386 21 22 23 24 25 21 C 0.000000 22 C 6.938444 0.000000 23 C 5.125394 8.896629 0.000000 24 C 7.826155 2.545041 9.850032 0.000000 25 C 2.098229 7.726180 5.711131 7.946346 0.000000 26 C 8.876646 3.036108 11.154868 1.407039 9.068503 27 C 7.970406 3.786797 9.812068 1.406511 7.732384 28 C 9.902359 4.422360 12.261766 2.431939 9.877636 29 C 9.095886 4.971162 11.048886 2.432233 8.661852 30 C 10.008662 5.234672 12.221452 2.813070 9.698567 31 C 11.228022 6.642771 13.494426 4.244870 10.765049 32 H 4.988947 4.227917 4.856504 5.705305 6.083812 33 H 3.207186 3.877883 6.150867 4.662695 3.883663 34 H 2.656019 4.667451 5.117837 6.073784 4.152358 35 H 6.451336 4.888642 5.755911 4.936852 6.578939 36 H 6.207268 5.794783 4.347679 6.428758 6.650267 37 H 7.053626 4.630133 5.960544 5.385048 7.645923 38 H 3.705006 5.724089 5.157441 5.647246 3.173838 39 H 4.724305 7.342588 3.377074 7.482769 4.341582 40 H 5.101154 8.545385 2.165096 10.015468 6.402141 41 H 5.823399 9.489792 2.146708 9.898656 5.620595 42 H 1.080746 7.007614 5.208264 8.218584 3.157079 43 H 7.685764 1.079840 9.869349 2.952368 8.541521 44 H 3.142940 8.543727 6.313406 8.507653 1.081138 45 H 9.043035 2.738533 11.398116 2.167464 9.462341 46 H 7.363672 4.052739 8.909876 2.149940 7.019570 47 H 10.757146 5.080957 13.250844 3.414213 10.792369 48 H 9.409116 5.912273 11.200894 3.414669 8.745968 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387622 2.794180 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831221 6.159121 8.101280 7.541260 8.419549 33 H 5.749975 4.961743 6.847648 6.198331 7.048169 34 H 7.108350 6.523231 8.323519 7.828357 8.649386 35 H 6.276305 4.732667 7.221635 5.922945 7.076973 36 H 7.725143 6.404220 8.789799 7.649514 8.764004 37 H 6.546791 5.587294 7.651511 6.844962 7.788723 38 H 6.977141 5.289429 7.827016 6.361576 7.565384 39 H 8.873946 7.084974 9.762132 8.162194 9.451972 40 H 11.186214 10.277477 12.425286 11.610766 12.627746 41 H 11.281982 9.555614 12.219880 10.639151 11.934074 42 H 9.201226 8.524770 10.307905 9.707006 10.545485 43 H 2.926160 4.330492 4.265357 5.333107 5.313326 44 H 9.626955 8.143262 10.322685 8.948768 10.016941 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397587 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365193 3.259984 0.000000 34 H 10.009677 2.627326 1.778500 0.000000 35 H 8.322270 3.063815 4.282745 4.771183 0.000000 36 H 10.047748 2.501522 4.734904 4.552849 1.775546 37 H 9.103238 2.479564 4.867844 4.902584 1.773849 38 H 8.730622 4.050849 2.616162 3.474965 3.507074 39 H 10.602298 4.330198 4.555171 4.593673 3.572348 40 H 13.987703 4.506190 6.160521 4.657179 6.463536 41 H 13.082087 5.816820 6.625800 6.126919 5.584657 42 H 11.811503 4.952616 3.590003 2.557001 6.883575 43 H 6.650958 5.161248 4.727501 5.458244 5.941000 44 H 10.984502 7.016905 4.779902 5.204900 7.179373 45 H 4.589695 6.865044 5.948858 7.127987 6.740718 46 H 4.605093 5.592465 4.482821 6.021854 3.874593 47 H 2.681210 8.978935 7.731484 9.160115 8.241074 48 H 2.681862 8.068059 6.689291 8.349706 6.136899 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012551 4.838578 0.000000 39 H 3.191716 4.734046 2.439373 0.000000 40 H 4.962360 6.160040 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800146 2.500444 4.304039 42 H 6.468481 7.229113 4.533193 5.382647 4.734287 43 H 6.825681 5.584007 6.724879 8.405605 9.386882 44 H 7.340940 8.396269 3.700804 4.737994 7.227834 45 H 8.034549 6.758960 7.502958 9.377164 11.222991 46 H 5.574858 4.973775 4.384925 6.070994 9.526140 47 H 9.775114 8.565876 8.854798 10.818003 13.325717 48 H 7.894988 7.256721 6.444986 8.135543 11.952543 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536413 7.683508 0.000000 44 H 5.906504 4.172844 9.360537 0.000000 45 H 11.717893 9.245267 2.262601 10.103062 0.000000 46 H 8.540555 7.981811 4.803119 7.406822 4.302076 47 H 13.269269 11.115409 4.713020 11.243606 2.454192 48 H 10.583677 10.109799 6.354570 8.913641 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691664 0.0621901 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0469250367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1634 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3160 597. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 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 0.000000464 -0.000002483 -0.000001774 2 9 0.000000383 -0.000002179 -0.000000516 3 9 -0.000000029 0.000000476 -0.000000084 4 8 -0.000000221 0.000001155 0.000000452 5 7 -0.000000133 -0.000000972 0.000002300 6 7 -0.000000063 -0.000000140 -0.000000995 7 7 -0.000000457 0.000000071 0.000003228 8 7 -0.000000453 -0.000000985 0.000004221 9 7 -0.000000437 0.000002680 -0.000000012 10 6 0.000000070 -0.000000063 0.000000141 11 6 0.000000302 -0.000000362 -0.000001259 12 6 -0.000000014 -0.000001092 0.000001044 13 6 0.000000033 0.000000081 0.000000063 14 6 0.000000202 0.000000813 -0.000002290 15 6 0.000000435 -0.000000708 -0.000001499 16 6 0.000000104 -0.000000997 -0.000000242 17 6 -0.000000287 0.000001286 0.000000197 18 6 0.000000243 -0.000000708 -0.000001406 19 6 0.000000084 -0.000000868 -0.000000419 20 6 -0.000000286 0.000001410 0.000000300 21 6 -0.000000009 -0.000001898 0.000003087 22 6 0.000000458 -0.000002022 -0.000001468 23 6 0.000000044 0.000000360 -0.000000006 24 6 0.000000024 0.000000010 -0.000001109 25 6 -0.000000562 -0.000000003 0.000004144 26 6 0.000000336 -0.000000606 -0.000001097 27 6 -0.000000057 0.000001360 -0.000000645 28 6 0.000000187 0.000000128 -0.000001030 29 6 -0.000000221 0.000001997 -0.000000228 30 6 -0.000000210 0.000001396 -0.000000513 31 6 -0.000000151 0.000002148 -0.000000292 32 1 0.000000375 -0.000001220 -0.000001702 33 1 -0.000000030 -0.000001206 0.000001141 34 1 0.000000189 -0.000002147 0.000000745 35 1 0.000000032 0.000001639 -0.000001989 36 1 0.000000146 0.000001085 -0.000002348 37 1 0.000000350 0.000000535 -0.000003307 38 1 -0.000000318 0.000001163 0.000001427 39 1 -0.000000335 0.000002110 0.000000522 40 1 0.000000327 -0.000001716 -0.000000554 41 1 -0.000000364 0.000002374 0.000000474 42 1 -0.000000047 -0.000002702 0.000002898 43 1 0.000000669 -0.000002735 -0.000001658 44 1 -0.000000746 0.000000769 0.000004911 45 1 0.000000388 -0.000001644 -0.000001444 46 1 -0.000000176 0.000001775 -0.000000393 47 1 0.000000181 -0.000000391 -0.000001058 48 1 -0.000000417 0.000003023 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000038 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 53 DE= 2.36D-11 DEPred=-1.82D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00241 0.00317 0.00442 0.00508 Eigenvalues --- 0.00744 0.00962 0.01306 0.01372 0.01473 Eigenvalues --- 0.01746 0.01783 0.01884 0.01999 0.02018 Eigenvalues --- 0.02081 0.02088 0.02106 0.02122 0.02130 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02390 Eigenvalues --- 0.02446 0.02522 0.02932 0.03771 0.04656 Eigenvalues --- 0.04790 0.04927 0.05412 0.05514 0.05570 Eigenvalues --- 0.05621 0.05840 0.05876 0.06537 0.07246 Eigenvalues --- 0.08000 0.08259 0.08279 0.09440 0.12450 Eigenvalues --- 0.14211 0.15335 0.15490 0.15976 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16012 Eigenvalues --- 0.16028 0.16084 0.16124 0.16250 0.17154 Eigenvalues --- 0.18066 0.18955 0.19845 0.20393 0.21968 Eigenvalues --- 0.22337 0.22718 0.23013 0.23900 0.23937 Eigenvalues --- 0.24068 0.24445 0.24881 0.24946 0.25004 Eigenvalues --- 0.25198 0.25425 0.25765 0.26015 0.26525 Eigenvalues --- 0.26836 0.27775 0.28562 0.29461 0.30678 Eigenvalues --- 0.31442 0.31713 0.32754 0.34265 0.34425 Eigenvalues --- 0.34551 0.34662 0.34707 0.34827 0.35122 Eigenvalues --- 0.35226 0.35436 0.35461 0.35512 0.35537 Eigenvalues --- 0.35621 0.35672 0.35718 0.35942 0.36115 Eigenvalues --- 0.36142 0.40714 0.40944 0.41212 0.41823 Eigenvalues --- 0.42017 0.42676 0.43983 0.44327 0.44982 Eigenvalues --- 0.45660 0.46139 0.46540 0.46831 0.47166 Eigenvalues --- 0.47190 0.48089 0.48522 0.49494 0.50549 Eigenvalues --- 0.51249 0.53111 0.53787 0.55037 0.59475 Eigenvalues --- 0.62404 0.63498 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.28153283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.68364567D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 -0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 0.00000 0.00000 0.00000 0.00000 2.50840 R14 2.56792 -0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 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0.00873 0.00000 0.00000 0.00001 0.00001 0.00874 D103 0.00289 -0.00000 0.00000 0.00000 0.00000 0.00289 D104 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13354 D105 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D106 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D107 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D108 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D109 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D110 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D111 3.13491 0.00000 0.00000 -0.00001 -0.00001 3.13490 D112 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D113 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D114 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D119 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D120 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D121 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.099182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786968 2.573212 2 9 0 -3.575333 -1.121613 1.750314 3 9 0 -7.052016 -1.123900 -1.408001 4 8 0 -0.882081 0.264041 -1.287073 5 7 0 -2.113390 2.063890 0.703598 6 7 0 1.549350 -1.024319 0.243233 7 7 0 -1.792716 2.767602 -0.418316 8 7 0 -3.440393 3.816838 0.723906 9 7 0 8.659369 1.015532 -1.650500 10 6 0 -1.571357 -0.221113 -0.150470 11 6 0 -0.894226 -1.580158 0.257949 12 6 0 -1.434172 0.809632 1.006343 13 6 0 -3.057846 -0.467773 -0.480509 14 6 0 -0.816760 -2.550801 -0.934957 15 6 0 0.477708 -1.407047 0.870532 16 6 0 -3.986656 -0.901710 0.470499 17 6 0 -3.548474 -0.268660 -1.777103 18 6 0 2.663056 -0.995920 1.065850 19 6 0 -5.327246 -1.129526 0.193766 20 6 0 -4.886517 -0.483633 -2.107292 21 6 0 -3.096503 2.706235 1.364426 22 6 0 2.422523 -1.378188 2.364397 23 6 0 -5.754058 -0.910640 -1.110510 24 6 0 3.957326 -0.572020 0.501146 25 6 0 -2.619568 3.803937 -0.358986 26 6 0 5.141392 -0.598619 1.260778 27 6 0 4.022614 -0.126337 -0.831286 28 6 0 6.349944 -0.191796 0.713608 29 6 0 5.226669 0.282413 -1.389480 30 6 0 6.401924 0.253348 -0.619598 31 6 0 7.646818 0.673594 -1.188533 32 1 0 -1.536115 -2.020290 1.025672 33 1 0 -0.374383 1.022714 1.159824 34 1 0 -1.860938 0.424494 1.931412 35 1 0 -0.164974 -2.148278 -1.711216 36 1 0 -1.808821 -2.720324 -1.360370 37 1 0 -0.415480 -3.513230 -0.606366 38 1 0 -1.064906 1.222663 -1.355629 39 1 0 -2.850970 0.056605 -2.539196 40 1 0 -6.007450 -1.463952 0.967296 41 1 0 -5.254011 -0.326089 -3.114658 42 1 0 -3.517353 2.339213 2.289733 43 1 0 3.111585 -1.439234 3.193567 44 1 0 -2.622606 4.571425 -1.120441 45 1 0 5.125370 -0.944078 2.288642 46 1 0 3.113825 -0.104310 -1.420310 47 1 0 7.255485 -0.217975 1.309637 48 1 0 5.263748 0.625140 -2.417763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462821 0.000000 3 F 8.793211 4.697051 0.000000 4 O 4.669642 4.289448 6.325274 0.000000 5 N 5.155786 3.657912 6.245869 2.952684 0.000000 6 N 2.575496 5.342578 8.758995 3.148582 4.812965 7 N 6.017539 4.796528 6.616910 2.802108 1.362620 8 N 7.243454 5.045793 6.480720 4.817816 2.198676 9 N 9.385654 12.877145 15.858234 9.577896 11.076695 10 C 3.912357 2.905134 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743356 2.977880 6.413094 2.421205 1.458134 13 C 5.063894 2.381570 4.152606 2.433115 2.950156 14 C 3.921418 4.106456 6.413909 2.837533 5.065717 15 C 1.767276 4.157238 7.872015 3.049069 4.334635 16 C 5.266669 1.362157 3.602022 3.753188 3.515429 17 C 6.308347 3.629177 3.625256 2.762888 3.695150 18 C 2.553179 6.277084 10.025913 4.437538 5.684021 19 C 6.568949 2.343524 2.353831 4.888191 4.559244 20 C 7.449248 4.123997 2.363965 4.155392 4.699064 21 C 6.043530 3.876933 6.164606 4.230652 1.347521 22 C 1.724527 6.034666 10.201104 5.191393 5.931328 23 C 7.534814 3.602176 1.348583 5.014699 5.039174 24 C 3.998890 7.655287 11.187271 5.226528 6.621375 25 C 7.160928 5.442764 6.710485 4.051057 2.100729 26 C 4.725403 8.746111 12.493098 6.596814 7.747985 27 C 4.999160 8.086039 11.134413 4.941272 6.693542 28 C 6.103101 10.022496 13.600829 7.517493 8.758780 29 C 6.319378 9.450124 12.358971 6.109637 7.837800 30 C 6.796020 10.346625 13.547209 7.314532 8.805650 31 C 8.223776 11.738665 14.809958 8.539296 10.038662 32 H 2.778924 2.343317 6.095198 3.315828 4.137330 33 H 3.343543 3.897807 7.469435 2.611637 2.077579 34 H 3.488965 2.315684 6.363686 3.367871 2.063706 35 H 4.398048 4.966566 6.969407 2.552141 5.231634 36 H 4.790003 3.918264 5.481052 3.125805 5.219332 37 H 3.804199 4.610688 7.098952 3.866375 5.975212 38 H 5.274913 4.630848 6.430753 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342512 3.884447 40 H 6.963082 2.577889 2.617019 5.859825 5.261075 41 H 8.405764 5.207569 2.604227 4.775154 5.491318 42 H 5.950064 3.503092 6.177396 4.903522 2.136057 43 H 2.456569 6.848264 11.161211 6.239122 6.765514 44 H 8.094175 6.446674 7.220740 4.648736 3.142316 45 H 4.454894 8.719148 12.727381 7.094700 7.997492 46 H 4.931437 7.472121 10.216850 4.015059 6.044489 47 H 6.800513 10.877379 14.591464 8.555421 9.661780 48 H 7.142126 9.927404 12.480256 6.259398 8.138492 6 7 8 9 10 6 N 0.000000 7 N 5.097619 0.000000 8 N 6.968887 2.262831 0.000000 9 N 7.635417 10.669307 12.644736 0.000000 10 C 3.246376 3.008847 4.534630 10.413795 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572360 12 C 3.584288 2.447827 3.626014 10.439386 1.555465 13 C 4.696787 3.474489 4.467084 11.868538 1.542536 14 C 3.052336 5.431835 7.083933 10.150259 2.571436 15 C 1.299385 4.923784 6.531614 8.897419 2.578285 16 C 5.542026 4.366603 4.756817 12.965200 2.585050 17 C 5.535394 3.761367 4.791453 12.275854 2.560701 18 C 1.384862 6.018368 7.780208 6.883333 4.473255 19 C 6.877579 5.296712 5.320505 14.269828 3.879487 20 C 6.872969 4.795287 5.347991 13.636246 3.858543 21 C 6.062842 2.209479 1.327390 12.253521 3.631851 22 C 2.320989 6.534470 8.003329 7.794071 4.859470 23 C 7.428682 5.449847 5.573793 14.551584 4.346506 24 C 2.463624 6.712785 8.604530 5.409169 5.577999 25 C 6.407386 1.327100 1.358887 11.690065 4.164523 26 C 3.757577 7.888768 9.665998 4.843262 6.869871 27 C 2.842182 6.508724 8.582757 4.845046 5.636045 28 C 4.894900 8.737402 10.579222 3.518536 7.968343 29 C 4.230364 7.509400 9.595651 3.519804 6.928336 30 C 5.091599 8.574037 10.553419 2.596101 8.001150 31 C 6.489374 9.699635 11.681766 1.164300 9.319486 32 H 3.335306 5.007480 6.147308 10.969321 2.149788 33 H 2.954866 2.747149 4.171039 9.460796 2.167192 34 H 4.071740 3.319042 3.932016 11.129073 2.198840 35 H 2.832324 5.337322 7.227778 9.374562 2.850930 36 H 4.089657 5.568219 7.052710 11.118624 2.786809 37 H 3.282842 6.432806 8.040498 10.195723 3.518796 38 H 3.799951 1.948101 4.086213 9.730950 1.947663 39 H 5.317248 3.601047 5.013442 11.584352 2.724068 40 H 7.604129 6.131065 5.876713 15.103519 4.740567 41 H 7.618969 5.368589 5.931915 14.054389 4.728570 42 H 6.416618 3.239046 2.154324 12.866629 4.036924 43 H 3.364104 7.402387 8.755223 7.763297 5.881865 44 H 7.111763 2.106056 2.154017 11.840958 5.001438 45 H 4.120443 8.304463 9.924062 5.643231 7.163665 46 H 2.461986 5.772869 7.932895 5.662163 4.855622 47 H 5.860664 9.683461 11.446597 3.500691 8.946790 48 H 4.857815 7.640786 9.788722 3.503048 7.250891 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093218 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119455 1.398359 3.839668 4.510647 17 C 3.592560 3.657945 1.400542 3.657819 4.951367 18 C 3.694360 4.477816 5.949696 4.304649 2.232245 19 C 4.456328 4.424550 2.458199 4.861947 5.850857 20 C 4.768135 4.825551 2.447593 4.712799 6.204437 21 C 4.944439 2.547287 3.671458 6.174206 5.471563 22 C 3.934303 4.637344 6.241537 4.770085 2.452503 23 C 5.093024 5.108994 2.804031 5.205561 6.557885 24 C 4.961154 5.588599 7.084290 5.363755 3.597424 25 C 5.687344 3.497878 4.295854 6.630577 6.185401 26 C 6.196594 6.729484 8.383120 6.643180 4.749294 27 C 5.241693 5.833475 7.097361 5.413715 4.135549 28 C 7.390073 7.853726 9.487286 7.722973 5.998717 29 C 6.606705 7.098221 8.367927 6.690047 5.523999 30 C 7.574011 8.022315 9.488235 7.750619 6.330382 31 C 8.951042 9.343467 10.788598 9.060529 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836564 4.261310 3.154247 35 H 2.175356 4.212508 3.564750 1.090609 2.761862 36 H 2.180692 4.266414 2.721802 1.092657 3.453959 37 H 2.170945 4.725008 4.033949 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775027 39 H 3.785743 3.891685 2.134470 3.675617 4.984839 40 H 5.163501 5.107405 3.433464 5.634099 6.486130 41 H 5.652866 5.732686 3.432485 5.421222 7.064193 42 H 5.135213 2.885541 3.970460 6.450121 5.657659 43 H 4.968323 5.523156 7.245995 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384658 6.909948 8.652173 6.948529 4.881203 46 H 4.589025 5.235285 6.253387 4.655146 3.727492 47 H 8.329428 8.755461 10.470521 8.697207 6.895285 48 H 7.067065 7.524671 8.613729 7.018396 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676974 6.869817 0.000000 19 C 1.387683 2.790958 8.038862 0.000000 20 C 2.762163 1.394847 8.205322 2.430285 0.000000 21 C 3.822139 4.350113 6.853292 4.589087 5.043038 22 C 6.700108 7.350910 1.374849 8.051856 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950880 7.849808 1.474353 9.306373 9.220918 25 C 4.969919 4.411346 7.278385 5.654743 5.155472 26 C 9.167206 9.211480 2.517538 10.536260 10.579040 27 C 8.151335 7.631264 2.490723 9.459229 9.007134 28 C 10.363801 10.207263 3.789965 11.726310 11.588818 29 C 9.473491 8.800970 3.772916 10.765007 10.167528 30 C 10.509285 10.031088 4.287254 11.838384 11.409876 31 C 11.856293 11.250281 5.719039 13.171497 12.620134 32 H 2.750379 3.869540 4.322497 3.982236 4.837558 33 H 4.150553 4.513096 3.648253 5.486006 5.770830 34 H 2.900304 4.132956 4.820092 4.177282 5.127373 35 H 4.573736 3.871094 4.127684 5.596058 5.022040 36 H 3.376744 3.034916 5.371945 4.162366 3.877227 37 H 4.553347 4.659775 4.313993 5.517944 5.605480 38 H 4.047756 2.927421 4.968236 5.108910 4.252194 39 H 3.356548 1.083095 6.671479 3.874008 2.149849 40 H 2.155582 3.873889 8.683688 1.082989 3.416227 41 H 3.845892 2.168227 8.978044 3.405370 1.083817 42 H 3.746123 4.831265 7.128706 4.438574 5.401564 43 H 7.621617 8.392507 2.219208 8.961506 9.642713 44 H 5.860625 4.971404 7.982068 6.445391 5.626080 45 H 9.291741 9.603231 2.749709 10.662087 10.944137 46 H 7.391065 6.673870 2.679394 8.654941 8.038738 47 H 11.294130 11.236372 4.664229 12.664960 12.616425 48 H 9.810367 8.880572 4.639719 11.048443 10.215363 21 22 23 24 25 21 C 0.000000 22 C 6.938450 0.000000 23 C 5.125396 8.896632 0.000000 24 C 7.826156 2.545041 9.850030 0.000000 25 C 2.098229 7.726183 5.711134 7.946343 0.000000 26 C 8.876695 3.036108 11.154873 1.407039 9.068552 27 C 7.970348 3.786795 9.812054 1.406511 7.732315 28 C 9.902399 4.422360 12.261770 2.431939 9.877676 29 C 9.095829 4.971159 11.048872 2.432232 8.661783 30 C 10.008652 5.234670 12.221447 2.813069 9.698552 31 C 11.228009 6.642769 13.494420 4.244870 10.765030 32 H 4.988948 4.227918 4.856505 5.705306 6.083811 33 H 3.207186 3.877887 6.150868 4.662697 3.883663 34 H 2.656019 4.667458 5.117837 6.073788 4.152358 35 H 6.451335 4.888640 5.755906 4.936850 6.578937 36 H 6.207268 5.794781 4.347676 6.428756 6.650268 37 H 7.053626 4.630129 5.960542 5.385046 7.645922 38 H 3.705006 5.724087 5.157442 5.647240 3.173837 39 H 4.724308 7.342586 3.377074 7.482763 4.341585 40 H 5.101155 8.545390 2.165096 10.015469 6.402142 41 H 5.823402 9.489791 2.146708 9.898649 5.620599 42 H 1.080747 7.007622 5.208266 8.218586 3.157079 43 H 7.685767 1.079840 9.869352 2.952367 8.541521 44 H 3.142940 8.543729 6.313408 8.507648 1.081138 45 H 9.043128 2.738535 11.398128 2.167463 9.462433 46 H 7.363565 4.052736 8.909854 2.149940 7.019444 47 H 10.757214 5.080958 13.250853 3.414214 10.792439 48 H 9.409022 5.912270 11.200874 3.414668 8.745855 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831217 6.159125 8.101278 7.541263 8.419549 33 H 5.750017 4.961696 6.847680 6.198289 7.048163 34 H 7.108385 6.523197 8.323547 7.828326 8.649383 35 H 6.276281 4.732696 7.221616 5.922971 7.076976 36 H 7.725122 6.404244 8.789783 7.649536 8.764006 37 H 6.546755 5.587335 7.651484 6.844999 7.788727 38 H 6.977162 5.289385 7.827032 6.361536 7.565373 39 H 8.873949 7.084954 9.762133 8.162174 9.451963 40 H 11.186225 10.277466 12.425294 11.610755 12.627744 41 H 11.281982 9.555599 12.219878 10.639135 11.934065 42 H 9.201276 8.524717 10.307945 9.706954 10.545478 43 H 2.926162 4.330487 4.265357 5.333101 5.313322 44 H 9.627005 8.143188 10.322725 8.948694 10.016924 45 H 1.084483 3.408625 2.132192 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148643 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365186 3.259983 0.000000 34 H 10.009672 2.627326 1.778499 0.000000 35 H 8.322275 3.063815 4.282746 4.771182 0.000000 36 H 10.047752 2.501522 4.734905 4.552848 1.775546 37 H 9.103244 2.479565 4.867844 4.902584 1.773849 38 H 8.730609 4.050849 2.616162 3.474965 3.507073 39 H 10.602288 4.330198 4.555172 4.593674 3.572342 40 H 13.987700 4.506191 6.160521 4.657179 6.463533 41 H 13.082077 5.816820 6.625801 6.126920 5.584651 42 H 11.811492 4.952617 3.590003 2.557001 6.883575 43 H 6.650954 5.161251 4.727502 5.458250 5.940999 44 H 10.984480 7.016905 4.779901 5.204900 7.179371 45 H 4.589696 6.865036 5.948932 7.128050 6.740675 46 H 4.605093 5.592473 4.482731 6.021789 3.874655 47 H 2.681210 8.978931 7.731535 9.160160 8.241045 48 H 2.681861 8.068065 6.689224 8.349654 6.136943 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012553 4.838577 0.000000 39 H 3.191714 4.734043 2.439374 0.000000 40 H 4.962357 6.160040 6.086265 4.956909 0.000000 41 H 4.547442 6.313540 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533193 5.382649 4.734288 43 H 6.825681 5.584006 6.724876 8.405602 9.386889 44 H 7.340941 8.396268 3.700803 4.737997 7.227834 45 H 8.034510 6.758893 7.502999 9.377173 11.223008 46 H 5.574905 4.973855 4.384842 6.070961 9.526119 47 H 9.775087 8.565831 8.854828 10.818009 13.325731 48 H 7.895026 7.256782 6.444922 8.135516 11.952524 41 42 43 44 45 41 H 0.000000 42 H 6.271144 0.000000 43 H 10.536412 7.683514 0.000000 44 H 5.906508 4.172844 9.360535 0.000000 45 H 11.717898 9.245359 2.262609 10.103155 0.000000 46 H 8.540532 7.981713 4.803112 7.406690 4.302075 47 H 13.269271 11.115477 4.713022 11.243678 2.454193 48 H 10.583655 10.109713 6.354563 8.913517 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691662 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471579283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2525 973. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3160 597. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 Conv=0.61D-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 0.000000555 -0.000002394 -0.000001799 2 9 0.000000352 -0.000002171 -0.000000564 3 9 -0.000000135 0.000000462 -0.000000104 4 8 -0.000000252 0.000001143 0.000000456 5 7 -0.000000342 -0.000000838 0.000002479 6 7 0.000000198 -0.000000033 -0.000001076 7 7 -0.000000359 0.000000267 0.000002916 8 7 -0.000000386 -0.000001317 0.000004350 9 7 -0.000000362 0.000002696 -0.000000048 10 6 -0.000000070 -0.000000151 0.000000084 11 6 0.000000180 -0.000000302 -0.000001378 12 6 0.000000042 -0.000001275 0.000001024 13 6 -0.000000063 0.000000085 -0.000000076 14 6 0.000000186 0.000000760 -0.000002332 15 6 0.000000283 -0.000000890 -0.000001303 16 6 0.000000274 -0.000000952 -0.000000249 17 6 -0.000000120 0.000001286 0.000000409 18 6 0.000000289 -0.000000692 -0.000001167 19 6 0.000000147 -0.000000889 -0.000000278 20 6 -0.000000206 0.000001450 0.000000222 21 6 -0.000000190 -0.000001734 0.000003243 22 6 0.000000498 -0.000002058 -0.000001603 23 6 -0.000000009 0.000000350 -0.000000031 24 6 0.000000206 0.000000004 -0.000000887 25 6 -0.000000473 -0.000000018 0.000004101 26 6 0.000000216 -0.000000577 -0.000001237 27 6 -0.000000143 0.000001292 -0.000000542 28 6 -0.000000037 0.000000088 -0.000000900 29 6 -0.000000158 0.000001992 -0.000000312 30 6 -0.000000063 0.000001427 -0.000000521 31 6 -0.000000275 0.000002111 -0.000000246 32 1 0.000000402 -0.000001208 -0.000001660 33 1 0.000000043 -0.000001178 0.000001146 34 1 0.000000163 -0.000002150 0.000000757 35 1 0.000000029 0.000001645 -0.000001971 36 1 0.000000163 0.000001087 -0.000002338 37 1 0.000000355 0.000000517 -0.000003299 38 1 -0.000000342 0.000001218 0.000001429 39 1 -0.000000351 0.000002119 0.000000526 40 1 0.000000295 -0.000001728 -0.000000544 41 1 -0.000000387 0.000002377 0.000000448 42 1 0.000000015 -0.000002670 0.000002798 43 1 0.000000555 -0.000002754 -0.000001771 44 1 -0.000000740 0.000000767 0.000004909 45 1 0.000000426 -0.000001580 -0.000001532 46 1 -0.000000201 0.000001762 -0.000000441 47 1 0.000000197 -0.000000366 -0.000001064 48 1 -0.000000408 0.000003022 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004909 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000036 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 54 DE= -4.55D-13 DEPred=-1.10D-11 R= 4.14D-02 Trust test= 4.14D-02 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00241 0.00330 0.00422 0.00506 Eigenvalues --- 0.00745 0.00963 0.01309 0.01373 0.01472 Eigenvalues --- 0.01746 0.01779 0.01884 0.01999 0.02018 Eigenvalues --- 0.02081 0.02088 0.02106 0.02122 0.02130 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02390 Eigenvalues --- 0.02446 0.02516 0.02932 0.03772 0.04649 Eigenvalues --- 0.04782 0.04925 0.05410 0.05514 0.05570 Eigenvalues --- 0.05621 0.05828 0.05869 0.06540 0.07237 Eigenvalues --- 0.08002 0.08258 0.08280 0.09441 0.12411 Eigenvalues --- 0.14200 0.15309 0.15408 0.15974 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16011 Eigenvalues --- 0.16025 0.16077 0.16126 0.16245 0.17153 Eigenvalues --- 0.18071 0.18859 0.19798 0.20338 0.21962 Eigenvalues --- 0.22334 0.22719 0.22986 0.23906 0.23925 Eigenvalues --- 0.24064 0.24442 0.24863 0.24945 0.25004 Eigenvalues --- 0.25201 0.25427 0.25765 0.26007 0.26528 Eigenvalues --- 0.26849 0.27774 0.28550 0.29450 0.30665 Eigenvalues --- 0.31437 0.31681 0.32673 0.34259 0.34425 Eigenvalues --- 0.34551 0.34657 0.34712 0.34825 0.35122 Eigenvalues --- 0.35211 0.35436 0.35464 0.35493 0.35535 Eigenvalues --- 0.35621 0.35672 0.35718 0.35940 0.36098 Eigenvalues --- 0.36129 0.40701 0.40842 0.41218 0.41837 Eigenvalues --- 0.42018 0.42653 0.43998 0.44327 0.44984 Eigenvalues --- 0.45658 0.46142 0.46504 0.46833 0.47161 Eigenvalues --- 0.47185 0.48089 0.48485 0.49502 0.50570 Eigenvalues --- 0.51251 0.53112 0.53742 0.55016 0.59451 Eigenvalues --- 0.62336 0.63215 1.25499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.81221833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41888 0.58112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 -0.00000 0.00000 -0.00000 3.33967 R2 3.25888 -0.00000 -0.00000 0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 -0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 -0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 0.00000 0.00000 -0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 -0.00000 0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 0.00000 0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 -0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 -0.00000 -0.00000 0.00000 -0.00000 2.50840 R14 2.56792 0.00000 -0.00000 0.00000 0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 0.00000 0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 -0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90992 0.00000 0.00000 0.00000 0.00000 2.90992 R20 2.85807 0.00000 0.00000 -0.00000 0.00000 2.85807 R21 2.06589 0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 R23 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 -0.00000 -0.00000 0.00000 0.00000 2.64251 R25 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 -0.00000 -0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 -0.00000 0.00000 0.00000 0.00000 2.06482 R28 2.06600 0.00000 0.00000 -0.00000 0.00000 2.06600 R29 2.62234 0.00000 -0.00000 0.00000 0.00000 2.62234 R30 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R31 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 -0.00000 -0.00000 0.00000 0.00000 2.59809 R33 2.78612 -0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 0.00000 0.00000 -0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 -0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 -0.00000 0.00000 2.62429 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 -0.00000 0.00000 0.00000 2.65892 R41 2.65792 0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R43 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 -0.00000 0.00000 2.62421 R46 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 -0.00000 0.00000 2.65793 R48 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R49 2.65558 -0.00000 -0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R51 2.70571 -0.00000 -0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 0.00000 0.00000 -0.00000 0.00000 1.55726 A2 1.87676 0.00000 0.00000 0.00000 0.00000 1.87676 A3 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A4 1.90635 0.00000 0.00000 0.00000 0.00000 1.90635 A5 2.27583 -0.00000 -0.00000 0.00000 -0.00000 2.27583 A6 1.96332 0.00000 0.00000 0.00000 0.00000 1.96332 A7 1.79246 -0.00000 -0.00000 0.00000 -0.00000 1.79246 A8 1.79271 0.00000 0.00000 -0.00000 0.00000 1.79271 A9 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A10 1.90415 0.00000 -0.00000 0.00000 0.00000 1.90415 A11 1.93090 -0.00000 -0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 -0.00000 -0.00000 0.00000 -0.00000 1.91942 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.92845 0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94472 0.00000 0.00000 -0.00000 0.00000 1.94472 A16 1.97895 -0.00000 0.00000 0.00000 0.00000 1.97895 A17 1.85203 -0.00000 -0.00000 0.00000 -0.00000 1.85203 A18 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A19 1.89630 -0.00000 -0.00000 -0.00000 -0.00000 1.89630 A20 1.86947 -0.00000 -0.00000 -0.00000 -0.00000 1.86947 A21 1.95467 0.00000 0.00000 0.00000 0.00000 1.95467 A22 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A23 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A24 1.89597 -0.00000 0.00000 0.00000 0.00000 1.89597 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14622 -0.00000 -0.00000 -0.00000 -0.00000 2.14622 A28 2.10939 0.00000 -0.00000 0.00000 0.00000 2.10939 A29 2.02756 0.00000 0.00000 0.00000 0.00000 2.02756 A30 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A31 1.93236 0.00000 -0.00000 0.00000 -0.00000 1.93236 A32 1.91828 0.00000 0.00000 0.00000 0.00000 1.91828 A33 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A34 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.97861 -0.00000 -0.00000 0.00000 -0.00000 1.97861 A37 2.10671 -0.00000 -0.00000 -0.00000 -0.00000 2.10671 A38 2.19728 0.00000 0.00000 0.00000 0.00000 2.19728 A39 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A40 2.04045 0.00000 -0.00000 0.00000 0.00000 2.04045 A41 2.16156 -0.00000 -0.00000 -0.00000 -0.00000 2.16156 A42 2.13328 -0.00000 -0.00000 -0.00000 -0.00000 2.13328 A43 2.05839 -0.00000 0.00000 -0.00000 -0.00000 2.05839 A44 2.09150 0.00000 -0.00000 0.00000 0.00000 2.09150 A45 1.99835 -0.00000 -0.00000 -0.00000 -0.00000 1.99834 A46 2.07642 -0.00000 -0.00000 -0.00000 -0.00000 2.07642 A47 2.20842 0.00000 0.00000 0.00000 0.00000 2.20842 A48 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 A49 2.11183 0.00000 0.00000 -0.00000 -0.00000 2.11183 A50 2.12480 0.00000 -0.00000 0.00000 0.00000 2.12480 A51 2.06774 -0.00000 -0.00000 -0.00000 -0.00000 2.06774 A52 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 A53 2.09441 0.00000 -0.00000 0.00000 -0.00000 2.09441 A54 1.92966 -0.00000 -0.00000 -0.00000 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2.07446 0.00000 -0.00000 -0.00000 -0.00000 2.07446 A74 2.09772 0.00000 -0.00000 0.00000 -0.00000 2.09772 A75 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A76 2.09842 -0.00000 -0.00000 -0.00000 -0.00000 2.09842 A77 2.09182 -0.00000 -0.00000 0.00000 -0.00000 2.09182 A78 2.09305 -0.00000 -0.00000 0.00000 0.00000 2.09305 A79 2.09876 0.00000 -0.00000 -0.00000 -0.00000 2.09876 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.08856 -0.00000 -0.00000 -0.00000 -0.00000 2.08856 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D1 0.00650 0.00000 -0.00000 0.00000 -0.00000 0.00650 D2 3.11339 0.00000 0.00000 0.00000 0.00000 3.11339 D3 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D4 3.13521 0.00000 0.00001 -0.00000 0.00000 3.13521 D5 -2.79442 0.00000 0.00000 0.00000 0.00000 -2.79442 D6 -0.71685 -0.00000 0.00000 0.00000 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3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D116 -0.00065 0.00000 -0.00000 0.00000 -0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D119 3.13875 0.00000 0.00000 -0.00000 0.00000 3.13875 D120 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.357129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786979 2.573203 2 9 0 -3.575330 -1.121622 1.750311 3 9 0 -7.052018 -1.123891 -1.407998 4 8 0 -0.882083 0.264047 -1.287074 5 7 0 -2.113389 2.063887 0.703606 6 7 0 1.549351 -1.024319 0.243229 7 7 0 -1.792716 2.767604 -0.418306 8 7 0 -3.440392 3.816834 0.723922 9 7 0 8.659373 1.015525 -1.650499 10 6 0 -1.571357 -0.221112 -0.150472 11 6 0 -0.894226 -1.580159 0.257940 12 6 0 -1.434171 0.809628 1.006345 13 6 0 -3.057847 -0.467771 -0.480510 14 6 0 -0.816760 -2.550797 -0.934970 15 6 0 0.477708 -1.407051 0.870525 16 6 0 -3.986655 -0.901712 0.470498 17 6 0 -3.548477 -0.268651 -1.777102 18 6 0 2.663055 -0.995922 1.065847 19 6 0 -5.327246 -1.129526 0.193766 20 6 0 -4.886521 -0.483622 -2.107289 21 6 0 -3.096501 2.706229 1.364437 22 6 0 2.422521 -1.378196 2.364392 23 6 0 -5.754060 -0.910633 -1.110508 24 6 0 3.957326 -0.572020 0.501145 25 6 0 -2.619568 3.803938 -0.358970 26 6 0 5.141383 -0.598570 1.260794 27 6 0 4.022624 -0.126384 -0.831303 28 6 0 6.349935 -0.191749 0.713624 29 6 0 5.226681 0.282363 -1.389496 30 6 0 6.401926 0.253345 -0.619598 31 6 0 7.646821 0.673589 -1.188533 32 1 0 -1.536115 -2.020294 1.025662 33 1 0 -0.374382 1.022709 1.159826 34 1 0 -1.860935 0.424486 1.931413 35 1 0 -0.164974 -2.148271 -1.711226 36 1 0 -1.808821 -2.720318 -1.360384 37 1 0 -0.415480 -3.513227 -0.606383 38 1 0 -1.064907 1.222669 -1.355625 39 1 0 -2.850974 0.056618 -2.539194 40 1 0 -6.007449 -1.463956 0.967296 41 1 0 -5.254017 -0.326071 -3.114654 42 1 0 -3.517351 2.339203 2.289743 43 1 0 3.111583 -1.439249 3.193561 44 1 0 -2.622607 4.571429 -1.120422 45 1 0 5.125353 -0.943986 2.288672 46 1 0 3.113843 -0.104394 -1.420339 47 1 0 7.255468 -0.217889 1.309666 48 1 0 5.263767 0.625052 -2.417792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462816 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669643 4.289448 6.325274 0.000000 5 N 5.155784 3.657913 6.245867 2.952684 0.000000 6 N 2.575496 5.342576 8.758996 3.148585 4.812964 7 N 6.017538 4.796529 6.616909 2.802109 1.362620 8 N 7.243452 5.045793 6.480717 4.817816 2.198676 9 N 9.385654 12.877144 15.858238 9.577901 11.076699 10 C 3.912357 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395462 2.405891 3.868339 12 C 3.743354 2.977881 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921418 4.106456 6.413912 2.837533 5.065717 15 C 1.767276 4.157236 7.872016 3.049071 4.334634 16 C 5.266665 1.362157 3.602022 3.753188 3.515429 17 C 6.308346 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277080 10.025913 4.437540 5.684018 19 C 6.568946 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043528 3.876934 6.164603 4.230652 1.347521 22 C 1.724527 6.034661 10.201103 5.191394 5.931326 23 C 7.534811 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655285 11.187272 5.226531 6.621373 25 C 7.160927 5.442765 6.710483 4.051057 2.100729 26 C 4.725403 8.746101 12.493096 6.596808 7.747957 27 C 4.999160 8.086046 11.134420 4.941288 6.693571 28 C 6.103102 10.022487 13.600828 7.517488 8.758758 29 C 6.319379 9.450129 12.358978 6.109650 7.837826 30 C 6.796020 10.346624 13.547213 7.314536 8.805652 31 C 8.223777 11.738665 14.809962 8.539300 10.038666 32 H 2.778923 2.343315 6.095198 3.315828 4.137330 33 H 3.343542 3.897807 7.469434 2.611637 2.077579 34 H 3.488962 2.315684 6.363684 3.367871 2.063706 35 H 4.398048 4.966566 6.969411 2.552141 5.231635 36 H 4.790003 3.918265 5.481055 3.125803 5.219332 37 H 3.804200 4.610687 7.098955 3.866375 5.975213 38 H 5.274914 4.630849 6.430753 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342512 3.884445 40 H 6.963077 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491316 42 H 5.950061 3.503092 6.177393 4.903522 2.136057 43 H 2.456568 6.848259 11.161209 6.239125 6.765513 44 H 8.094174 6.446675 7.220738 4.648736 3.142316 45 H 4.454895 8.719132 12.727376 7.094688 7.997444 46 H 4.931437 7.472135 10.216862 4.015088 6.044546 47 H 6.800513 10.877365 14.591460 8.555412 9.661744 48 H 7.142127 9.927415 12.480267 6.259419 8.138537 6 7 8 9 10 6 N 0.000000 7 N 5.097619 0.000000 8 N 6.968886 2.262831 0.000000 9 N 7.635416 10.669313 12.644743 0.000000 10 C 3.246376 3.008847 4.534630 10.413798 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584286 2.447827 3.626014 10.439388 1.555465 13 C 4.696788 3.474490 4.467084 11.868541 1.542536 14 C 3.052338 5.431835 7.083933 10.150257 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366604 4.756817 12.965201 2.585050 17 C 5.535397 3.761366 4.791450 12.275859 2.560701 18 C 1.384862 6.018366 7.780206 6.883333 4.473255 19 C 6.877580 5.296713 5.320504 14.269831 3.879487 20 C 6.872971 4.795286 5.347987 13.636251 3.858543 21 C 6.062841 2.209479 1.327390 12.253526 3.631851 22 C 2.320989 6.534469 8.003326 7.794072 4.859470 23 C 7.428683 5.449846 5.573790 14.551588 4.346506 24 C 2.463624 6.712784 8.604528 5.409169 5.578000 25 C 6.407386 1.327100 1.358887 11.690073 4.164523 26 C 3.757578 7.888740 9.665965 4.843262 6.869863 27 C 2.842180 6.508757 8.582792 4.845046 5.636056 28 C 4.894901 8.737379 10.579194 3.518536 7.968337 29 C 4.230362 7.509432 9.595685 3.519804 6.928346 30 C 5.091599 8.574041 10.553422 2.596101 8.001152 31 C 6.489374 9.699640 11.681771 1.164300 9.319489 32 H 3.335306 5.007481 6.147307 10.969321 2.149788 33 H 2.954864 2.747149 4.171039 9.460798 2.167192 34 H 4.071738 3.319042 3.932016 11.129075 2.198840 35 H 2.832326 5.337323 7.227779 9.374560 2.850931 36 H 4.089658 5.568219 7.052709 11.118622 2.786809 37 H 3.282844 6.432806 8.040498 10.195721 3.518796 38 H 3.799952 1.948101 4.086213 9.730955 1.947663 39 H 5.317251 3.601045 5.013439 11.584358 2.724068 40 H 7.604129 6.131066 5.876713 15.103520 4.740567 41 H 7.618972 5.368587 5.931911 14.054396 4.728570 42 H 6.416617 3.239046 2.154324 12.866632 4.036924 43 H 3.364104 7.402388 8.755222 7.763299 5.881865 44 H 7.111764 2.106056 2.154017 11.840967 5.001438 45 H 4.120447 8.304415 9.924003 5.643231 7.163651 46 H 2.461982 5.772934 7.932962 5.662163 4.855644 47 H 5.860665 9.683424 11.446550 3.500691 8.946779 48 H 4.857813 7.640839 9.788780 3.503048 7.250907 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477813 5.949696 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825550 2.447593 4.712802 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471563 22 C 3.934303 4.637341 6.241536 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588597 7.084290 5.363756 3.597424 25 C 5.687344 3.497878 4.295853 6.630578 6.185401 26 C 6.196596 6.729462 8.383115 6.643194 4.749296 27 C 5.241691 5.833496 7.097371 5.413702 4.135548 28 C 7.390074 7.853709 9.487281 7.722984 5.998718 29 C 6.606704 7.098239 8.367936 6.690035 5.523998 30 C 7.574011 8.022316 9.488238 7.750619 6.330382 31 C 8.951042 9.343469 10.788601 9.060527 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154246 35 H 2.175357 4.212508 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755943 3.804941 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984840 40 H 5.163500 5.107404 3.433464 5.634101 6.486129 41 H 5.652867 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970459 6.450122 5.657658 43 H 4.968323 5.523155 7.245994 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384663 6.909911 8.652162 6.948554 4.881206 46 H 4.589022 5.235328 6.253405 4.655117 3.727490 47 H 8.329431 8.755433 10.470513 8.697224 6.895287 48 H 7.067062 7.524703 8.613743 7.018375 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853289 4.589086 5.043035 22 C 6.700105 7.350910 1.374849 8.051854 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849810 1.474353 9.306373 9.220921 25 C 4.969919 4.411344 7.278383 5.654742 5.155469 26 C 9.167199 9.211477 2.517538 10.536254 10.579038 27 C 8.151342 7.631274 2.490723 9.459236 9.007143 28 C 10.363795 10.207261 3.789965 11.726305 11.588817 29 C 9.473498 8.800980 3.772916 10.765014 10.167537 30 C 10.509285 10.031092 4.287254 11.838385 11.409881 31 C 11.856295 11.250285 5.719040 13.171499 12.620139 32 H 2.750378 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648250 5.486005 5.770829 34 H 2.900303 4.132955 4.820088 4.177281 5.127372 35 H 4.573738 3.871098 4.127686 5.596061 5.022044 36 H 3.376746 3.034918 5.371947 4.162369 3.877230 37 H 4.553347 4.659778 4.313996 5.517945 5.605483 38 H 4.047756 2.927421 4.968237 5.108911 4.252194 39 H 3.356548 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831263 7.128702 4.438572 5.401561 43 H 7.621614 8.392508 2.219208 8.961503 9.642712 44 H 5.860626 4.971402 7.982067 6.445390 5.626078 45 H 9.291729 9.603224 2.749711 10.662077 10.944132 46 H 7.391079 6.673886 2.679394 8.654953 8.038752 47 H 11.294120 11.236367 4.664230 12.664952 12.616422 48 H 9.810379 8.880587 4.639719 11.048454 10.215376 21 22 23 24 25 21 C 0.000000 22 C 6.938447 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826153 2.545041 9.850031 0.000000 25 C 2.098229 7.726181 5.711132 7.946342 0.000000 26 C 8.876664 3.036108 11.154870 1.407039 9.068521 27 C 7.970378 3.786796 9.812062 1.406511 7.732351 28 C 9.902373 4.422360 12.261768 2.431939 9.877649 29 C 9.095858 4.971161 11.048880 2.432232 8.661818 30 C 10.008654 5.234671 12.221450 2.813070 9.698556 31 C 11.228012 6.642771 13.494423 4.244870 10.765036 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877885 6.150867 4.662694 3.883663 34 H 2.656019 4.667454 5.117836 6.073785 4.152358 35 H 6.451335 4.888641 5.755910 4.936852 6.578938 36 H 6.207268 5.794782 4.347679 6.428758 6.650267 37 H 7.053626 4.630131 5.960543 5.385049 7.645922 38 H 3.705005 5.724088 5.157442 5.647242 3.173837 39 H 4.724305 7.342588 3.377074 7.482767 4.341582 40 H 5.101154 8.545386 2.165096 10.015467 6.402142 41 H 5.823399 9.489792 2.146708 9.898653 5.620595 42 H 1.080747 7.007618 5.208263 8.218583 3.157079 43 H 7.685766 1.079840 9.869350 2.952367 8.541521 44 H 3.142940 8.543728 6.313406 8.507648 1.081138 45 H 9.043073 2.738534 11.398121 2.167463 9.462378 46 H 7.363624 4.052738 8.909866 2.149940 7.019513 47 H 10.757171 5.080958 13.250847 3.414214 10.792395 48 H 9.409072 5.912272 11.200885 3.414669 8.745915 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831219 6.159123 8.101279 7.541261 8.419549 33 H 5.749991 4.961721 6.847659 6.198310 7.048164 34 H 7.108363 6.523215 8.323530 7.828342 8.649383 35 H 6.276296 4.732681 7.221628 5.922958 7.076975 36 H 7.725135 6.404231 8.789793 7.649524 8.764006 37 H 6.546777 5.587313 7.651501 6.844980 7.788727 38 H 6.977148 5.289408 7.827021 6.361557 7.565377 39 H 8.873947 7.084965 9.762133 8.162185 9.451968 40 H 11.186218 10.277472 12.425288 11.610761 12.627745 41 H 11.281982 9.555608 12.219879 10.639144 11.934070 42 H 9.201245 8.524745 10.307919 9.706981 10.545479 43 H 2.926161 4.330490 4.265357 5.333104 5.313325 44 H 9.626973 8.143227 10.322698 8.948732 10.016929 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365188 3.259984 0.000000 34 H 10.009673 2.627326 1.778500 0.000000 35 H 8.322273 3.063815 4.282745 4.771182 0.000000 36 H 10.047751 2.501522 4.734905 4.552848 1.775546 37 H 9.103243 2.479564 4.867844 4.902584 1.773849 38 H 8.730614 4.050849 2.616162 3.474964 3.507074 39 H 10.602294 4.330198 4.555172 4.593673 3.572347 40 H 13.987701 4.506190 6.160521 4.657178 6.463535 41 H 13.082083 5.816821 6.625800 6.126918 5.584656 42 H 11.811495 4.952617 3.590003 2.557001 6.883575 43 H 6.650956 5.161249 4.727501 5.458247 5.941000 44 H 10.984487 7.016906 4.779902 5.204900 7.179372 45 H 4.589696 6.865040 5.948888 7.128013 6.740700 46 H 4.605093 5.592468 4.482781 6.021825 3.874621 47 H 2.681210 8.978934 7.731503 9.160132 8.241063 48 H 2.681861 8.068062 6.689260 8.349682 6.136919 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191716 4.734045 2.439374 0.000000 40 H 4.962359 6.160040 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533193 5.382647 4.734287 43 H 6.825681 5.584007 6.724878 8.405604 9.386885 44 H 7.340940 8.396268 3.700803 4.737994 7.227834 45 H 8.034533 6.758933 7.502974 9.377168 11.222997 46 H 5.574879 4.973811 4.384887 6.070980 9.526131 47 H 9.775103 8.565859 8.854809 10.818006 13.325722 48 H 7.895005 7.256749 6.444956 8.135531 11.952534 41 42 43 44 45 41 H 0.000000 42 H 6.271140 0.000000 43 H 10.536413 7.683511 0.000000 44 H 5.906504 4.172844 9.360536 0.000000 45 H 11.717895 9.245304 2.262605 10.103099 0.000000 46 H 8.540546 7.981767 4.803116 7.406762 4.302076 47 H 13.269270 11.115435 4.713021 11.243632 2.454192 48 H 10.583668 10.109759 6.354567 8.913583 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621901 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0470984662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1634 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2252 2058. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 Conv=0.34D-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 0.000000551 -0.000002437 -0.000001759 2 9 0.000000371 -0.000002187 -0.000000507 3 9 -0.000000019 0.000000479 -0.000000076 4 8 -0.000000213 0.000001140 0.000000457 5 7 -0.000000084 -0.000001017 0.000002317 6 7 0.000000193 -0.000000045 -0.000001115 7 7 -0.000000459 0.000000126 0.000003136 8 7 -0.000000387 -0.000001066 0.000004175 9 7 -0.000000355 0.000002704 -0.000000051 10 6 0.000000037 -0.000000045 0.000000096 11 6 0.000000228 -0.000000383 -0.000001333 12 6 -0.000000010 -0.000001122 0.000001075 13 6 0.000000017 0.000000069 0.000000048 14 6 0.000000186 0.000000801 -0.000002296 15 6 0.000000261 -0.000000806 -0.000001336 16 6 0.000000098 -0.000000990 -0.000000285 17 6 -0.000000245 0.000001281 0.000000246 18 6 0.000000248 -0.000000727 -0.000001230 19 6 0.000000158 -0.000000871 -0.000000338 20 6 -0.000000247 0.000001423 0.000000282 21 6 -0.000000136 -0.000001790 0.000003140 22 6 0.000000484 -0.000002011 -0.000001589 23 6 -0.000000040 0.000000348 -0.000000050 24 6 0.000000068 -0.000000000 -0.000001042 25 6 -0.000000591 0.000000043 0.000004200 26 6 0.000000252 -0.000000603 -0.000001150 27 6 -0.000000083 0.000001323 -0.000000564 28 6 0.000000149 0.000000095 -0.000000942 29 6 -0.000000263 0.000002010 -0.000000299 30 6 -0.000000161 0.000001397 -0.000000497 31 6 -0.000000220 0.000002129 -0.000000261 32 1 0.000000376 -0.000001212 -0.000001691 33 1 0.000000006 -0.000001204 0.000001142 34 1 0.000000194 -0.000002144 0.000000751 35 1 0.000000044 0.000001648 -0.000002001 36 1 0.000000148 0.000001090 -0.000002341 37 1 0.000000357 0.000000525 -0.000003295 38 1 -0.000000344 0.000001172 0.000001431 39 1 -0.000000342 0.000002116 0.000000520 40 1 0.000000307 -0.000001718 -0.000000558 41 1 -0.000000369 0.000002374 0.000000466 42 1 -0.000000027 -0.000002713 0.000002885 43 1 0.000000586 -0.000002749 -0.000001730 44 1 -0.000000735 0.000000741 0.000004925 45 1 0.000000410 -0.000001618 -0.000001493 46 1 -0.000000176 0.000001779 -0.000000407 47 1 0.000000184 -0.000000385 -0.000001075 48 1 -0.000000404 0.000003030 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004925 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000018 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 55 DE= -2.32D-11 DEPred=-1.36D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00076 0.00242 0.00320 0.00446 0.00509 Eigenvalues --- 0.00743 0.00962 0.01307 0.01373 0.01473 Eigenvalues --- 0.01746 0.01785 0.01885 0.01999 0.02018 Eigenvalues --- 0.02081 0.02088 0.02106 0.02122 0.02130 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02390 Eigenvalues --- 0.02446 0.02522 0.02932 0.03772 0.04651 Eigenvalues --- 0.04791 0.04930 0.05414 0.05514 0.05576 Eigenvalues --- 0.05622 0.05840 0.05876 0.06539 0.07247 Eigenvalues --- 0.08000 0.08264 0.08280 0.09440 0.12456 Eigenvalues --- 0.14208 0.15341 0.15481 0.15974 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16012 Eigenvalues --- 0.16029 0.16085 0.16125 0.16249 0.17151 Eigenvalues --- 0.18069 0.18951 0.19855 0.20386 0.21967 Eigenvalues --- 0.22336 0.22720 0.23027 0.23902 0.23938 Eigenvalues --- 0.24069 0.24443 0.24887 0.24952 0.25007 Eigenvalues --- 0.25201 0.25424 0.25766 0.26012 0.26522 Eigenvalues --- 0.26844 0.27774 0.28571 0.29477 0.30683 Eigenvalues --- 0.31443 0.31710 0.32809 0.34266 0.34426 Eigenvalues --- 0.34551 0.34661 0.34710 0.34827 0.35123 Eigenvalues --- 0.35232 0.35435 0.35464 0.35512 0.35536 Eigenvalues --- 0.35621 0.35672 0.35718 0.35944 0.36108 Eigenvalues --- 0.36143 0.40730 0.40977 0.41216 0.41836 Eigenvalues --- 0.42004 0.42673 0.43983 0.44315 0.44973 Eigenvalues --- 0.45654 0.46140 0.46525 0.46854 0.47162 Eigenvalues --- 0.47194 0.48105 0.48501 0.49482 0.50544 Eigenvalues --- 0.51249 0.53080 0.53808 0.55030 0.59452 Eigenvalues --- 0.62407 0.63462 1.25588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.47391111D-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: 0.67338 0.32662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 0.00000 -0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 -0.00000 -0.00000 0.00000 -0.00000 2.54845 R5 2.67404 0.00000 -0.00000 0.00000 0.00000 2.67404 R6 1.84873 -0.00000 -0.00000 0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 -0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 -0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 0.00000 0.00000 -0.00000 0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 -0.00000 -0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 0.00000 0.00000 -0.00000 0.00000 2.50785 R13 2.50840 0.00000 0.00000 0.00000 0.00000 2.50840 R14 2.56792 -0.00000 -0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 0.00000 0.00000 -0.00000 0.00000 2.20021 R16 2.97133 -0.00000 0.00000 -0.00000 0.00000 2.97133 R17 2.93940 0.00000 0.00000 -0.00000 0.00000 2.93940 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90992 0.00000 -0.00000 0.00000 0.00000 2.90992 R20 2.85807 0.00000 -0.00000 0.00000 0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 -0.00000 0.00000 0.00000 2.06328 R23 2.05817 -0.00000 -0.00000 0.00000 -0.00000 2.05817 R24 2.64251 0.00000 -0.00000 0.00000 0.00000 2.64251 R25 2.64664 0.00000 0.00000 -0.00000 0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 0.00000 -0.00000 0.00000 0.00000 2.06482 R28 2.06600 0.00000 -0.00000 0.00000 0.00000 2.06600 R29 2.62234 -0.00000 -0.00000 0.00000 -0.00000 2.62234 R30 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R31 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R32 2.59809 -0.00000 -0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 -0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 -0.00000 -0.00000 -0.00000 -0.00000 2.62612 R35 2.04655 -0.00000 -0.00000 0.00000 -0.00000 2.04655 R36 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 0.00000 -0.00000 0.00000 -0.00000 2.65892 R41 2.65792 -0.00000 -0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 0.00000 0.00000 -0.00000 0.00000 2.62223 R44 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R45 2.62421 -0.00000 -0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 -0.00000 0.00000 -0.00000 0.00000 2.04696 R47 2.65793 0.00000 -0.00000 0.00000 0.00000 2.65793 R48 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 R49 2.65558 0.00000 0.00000 -0.00000 0.00000 2.65558 R50 2.04946 -0.00000 -0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 -0.00000 -0.00000 0.00000 -0.00000 1.55726 A2 1.87676 -0.00000 -0.00000 0.00000 -0.00000 1.87676 A3 2.10082 0.00000 0.00000 -0.00000 0.00000 2.10082 A4 1.90635 -0.00000 -0.00000 -0.00000 -0.00000 1.90635 A5 2.27583 0.00000 0.00000 -0.00000 0.00000 2.27583 A6 1.96332 0.00000 -0.00000 0.00000 -0.00000 1.96332 A7 1.79246 0.00000 0.00000 0.00000 0.00000 1.79246 A8 1.79271 -0.00000 -0.00000 0.00000 -0.00000 1.79271 A9 1.87047 -0.00000 -0.00000 0.00000 0.00000 1.87047 A10 1.90415 -0.00000 -0.00000 0.00000 0.00000 1.90415 A11 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A13 1.90960 -0.00000 -0.00000 0.00000 -0.00000 1.90960 A14 1.92845 -0.00000 0.00000 -0.00000 0.00000 1.92845 A15 1.94472 -0.00000 -0.00000 0.00000 -0.00000 1.94472 A16 1.97895 0.00000 -0.00000 0.00000 0.00000 1.97895 A17 1.85203 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 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.546294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786978 2.573205 2 9 0 -3.575330 -1.121619 1.750313 3 9 0 -7.052018 -1.123893 -1.407997 4 8 0 -0.882083 0.264044 -1.287075 5 7 0 -2.113388 2.063888 0.703602 6 7 0 1.549351 -1.024319 0.243230 7 7 0 -1.792715 2.767604 -0.418310 8 7 0 -3.440391 3.816835 0.723915 9 7 0 8.659371 1.015530 -1.650498 10 6 0 -1.571357 -0.221113 -0.150472 11 6 0 -0.894226 -1.580159 0.257942 12 6 0 -1.434170 0.809629 1.006344 13 6 0 -3.057847 -0.467772 -0.480510 14 6 0 -0.816760 -2.550799 -0.934966 15 6 0 0.477708 -1.407051 0.870527 16 6 0 -3.986655 -0.901711 0.470499 17 6 0 -3.548476 -0.268654 -1.777102 18 6 0 2.663055 -0.995922 1.065848 19 6 0 -5.327246 -1.129526 0.193768 20 6 0 -4.886521 -0.483625 -2.107289 21 6 0 -3.096501 2.706231 1.364432 22 6 0 2.422522 -1.378195 2.364393 23 6 0 -5.754060 -0.910634 -1.110507 24 6 0 3.957326 -0.572020 0.501146 25 6 0 -2.619567 3.803938 -0.358977 26 6 0 5.141386 -0.598587 1.260789 27 6 0 4.022621 -0.126367 -0.831297 28 6 0 6.349937 -0.191764 0.713619 29 6 0 5.226676 0.282381 -1.389490 30 6 0 6.401925 0.253348 -0.619597 31 6 0 7.646820 0.673592 -1.188532 32 1 0 -1.536115 -2.020293 1.025665 33 1 0 -0.374381 1.022710 1.159824 34 1 0 -1.860935 0.424488 1.931412 35 1 0 -0.164974 -2.148274 -1.711223 36 1 0 -1.808821 -2.720320 -1.360379 37 1 0 -0.415481 -3.513229 -0.606377 38 1 0 -1.064907 1.222666 -1.355627 39 1 0 -2.850973 0.056613 -2.539195 40 1 0 -6.007449 -1.463954 0.967297 41 1 0 -5.254016 -0.326077 -3.114654 42 1 0 -3.517351 2.339207 2.289739 43 1 0 3.111583 -1.439247 3.193563 44 1 0 -2.622605 4.571427 -1.120430 45 1 0 5.125358 -0.944017 2.288662 46 1 0 3.113836 -0.104365 -1.420329 47 1 0 7.255473 -0.217918 1.309657 48 1 0 5.263760 0.625084 -2.417781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462817 0.000000 3 F 8.793209 4.697051 0.000000 4 O 4.669643 4.289448 6.325274 0.000000 5 N 5.155786 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342576 8.758996 3.148584 4.812964 7 N 6.017540 4.796529 6.616910 2.802109 1.362620 8 N 7.243454 5.045793 6.480717 4.817816 2.198676 9 N 9.385654 12.877143 15.858237 9.577899 11.076695 10 C 3.912357 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743356 2.977881 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921417 4.106457 6.413912 2.837533 5.065717 15 C 1.767276 4.157236 7.872015 3.049071 4.334634 16 C 5.266666 1.362157 3.602022 3.753188 3.515430 17 C 6.308346 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277080 10.025913 4.437540 5.684018 19 C 6.568946 2.343524 2.353831 4.888190 4.559244 20 C 7.449248 4.123997 2.363965 4.155392 4.699063 21 C 6.043530 3.876934 6.164603 4.230652 1.347521 22 C 1.724527 6.034662 10.201103 5.191395 5.931327 23 C 7.534812 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655285 11.187272 5.226530 6.621372 25 C 7.160928 5.442765 6.710483 4.051057 2.100729 26 C 4.725403 8.746103 12.493096 6.596811 7.747965 27 C 4.999160 8.086042 11.134418 4.941282 6.693559 28 C 6.103102 10.022489 13.600828 7.517490 8.758764 29 C 6.319378 9.450126 12.358976 6.109645 7.837815 30 C 6.796020 10.346623 13.547212 7.314534 8.805649 31 C 8.223776 11.738664 14.809961 8.539299 10.038662 32 H 2.778923 2.343316 6.095197 3.315828 4.137330 33 H 3.343544 3.897807 7.469434 2.611637 2.077579 34 H 3.488964 2.315684 6.363684 3.367871 2.063706 35 H 4.398047 4.966566 6.969410 2.552141 5.231635 36 H 4.790003 3.918265 5.481055 3.125803 5.219332 37 H 3.804199 4.610687 7.098954 3.866375 5.975213 38 H 5.274915 4.630849 6.430753 0.978305 2.459144 39 H 6.525035 4.506972 4.507991 2.342512 3.884445 40 H 6.963078 2.577889 2.617019 5.859825 5.261075 41 H 8.405764 5.207569 2.604227 4.775153 5.491316 42 H 5.950063 3.503092 6.177393 4.903522 2.136057 43 H 2.456568 6.848260 11.161209 6.239125 6.765514 44 H 8.094175 6.446675 7.220739 4.648735 3.142316 45 H 4.454895 8.719136 12.727378 7.094693 7.997460 46 H 4.931437 7.472129 10.216858 4.015078 6.044524 47 H 6.800513 10.877369 14.591461 8.555415 9.661754 48 H 7.142126 9.927411 12.480263 6.259411 8.138519 6 7 8 9 10 6 N 0.000000 7 N 5.097618 0.000000 8 N 6.968885 2.262831 0.000000 9 N 7.635416 10.669308 12.644738 0.000000 10 C 3.246376 3.008847 4.534630 10.413796 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572360 12 C 3.584286 2.447827 3.626014 10.439386 1.555465 13 C 4.696787 3.474490 4.467084 11.868540 1.542536 14 C 3.052338 5.431835 7.083932 10.150258 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366604 4.756817 12.965200 2.585050 17 C 5.535396 3.761366 4.791450 12.275858 2.560701 18 C 1.384862 6.018366 7.780206 6.883333 4.473255 19 C 6.877579 5.296713 5.320504 14.269830 3.879487 20 C 6.872971 4.795287 5.347987 13.636249 3.858543 21 C 6.062840 2.209479 1.327390 12.253522 3.631851 22 C 2.320989 6.534470 8.003328 7.794072 4.859470 23 C 7.428683 5.449847 5.573790 14.551587 4.346506 24 C 2.463624 6.712783 8.604528 5.409169 5.577999 25 C 6.407386 1.327100 1.358887 11.690067 4.164523 26 C 3.757577 7.888749 9.665975 4.843262 6.869866 27 C 2.842181 6.508744 8.582778 4.845046 5.636052 28 C 4.894900 8.737385 10.579202 3.518536 7.968339 29 C 4.230362 7.509419 9.595671 3.519804 6.928342 30 C 5.091599 8.574037 10.553419 2.596101 8.001151 31 C 6.489374 9.699635 11.681766 1.164300 9.319487 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954864 2.747149 4.171039 9.460795 2.167192 34 H 4.071738 3.319042 3.932016 11.129072 2.198840 35 H 2.832326 5.337323 7.227779 9.374561 2.850931 36 H 4.089658 5.568219 7.052709 11.118624 2.786809 37 H 3.282844 6.432806 8.040498 10.195723 3.518796 38 H 3.799952 1.948101 4.086213 9.730952 1.947663 39 H 5.317251 3.601046 5.013439 11.584357 2.724068 40 H 7.604129 6.131066 5.876713 15.103519 4.740567 41 H 7.618972 5.368588 5.931911 14.054395 4.728570 42 H 6.416616 3.239046 2.154324 12.866629 4.036924 43 H 3.364104 7.402388 8.755223 7.763299 5.881866 44 H 7.111762 2.106056 2.154017 11.840961 5.001438 45 H 4.120446 8.304430 9.924022 5.643231 7.163656 46 H 2.461983 5.772909 7.932937 5.662163 4.855636 47 H 5.860664 9.683435 11.446564 3.500691 8.946782 48 H 4.857813 7.640818 9.788758 3.503048 7.250901 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477813 5.949696 4.304650 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471563 22 C 3.934303 4.637343 6.241537 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588597 7.084290 5.363756 3.597424 25 C 5.687344 3.497878 4.295854 6.630578 6.185401 26 C 6.196595 6.729469 8.383116 6.643190 4.749295 27 C 5.241692 5.833488 7.097367 5.413707 4.135548 28 C 7.390074 7.853713 9.487282 7.722981 5.998718 29 C 6.606704 7.098231 8.367933 6.690039 5.523998 30 C 7.574011 8.022314 9.488237 7.750620 6.330382 31 C 8.951041 9.343466 10.788600 9.060528 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154246 35 H 2.175357 4.212508 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755943 3.804941 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984840 40 H 5.163500 5.107405 3.433464 5.634101 6.486129 41 H 5.652867 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885542 3.970459 6.450122 5.657659 43 H 4.968323 5.523155 7.245995 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384661 6.909923 8.652166 6.948547 4.881205 46 H 4.589023 5.235312 6.253399 4.655127 3.727490 47 H 8.329430 8.755442 10.470515 8.697219 6.895286 48 H 7.067063 7.524690 8.613738 7.018383 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676973 6.869818 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853289 4.589086 5.043035 22 C 6.700106 7.350910 1.374849 8.051854 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849810 1.474353 9.306373 9.220920 25 C 4.969919 4.411344 7.278383 5.654743 5.155470 26 C 9.167201 9.211478 2.517538 10.536256 10.579039 27 C 8.151339 7.631271 2.490723 9.459233 9.007141 28 C 10.363797 10.207262 3.789965 11.726306 11.588818 29 C 9.473495 8.800977 3.772916 10.765011 10.167534 30 C 10.509285 10.031091 4.287254 11.838385 11.409880 31 C 11.856294 11.250284 5.719039 13.171498 12.620138 32 H 2.750378 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648250 5.486005 5.770830 34 H 2.900303 4.132955 4.820089 4.177281 5.127372 35 H 4.573738 3.871098 4.127685 5.596060 5.022044 36 H 3.376746 3.034918 5.371946 4.162369 3.877230 37 H 4.553348 4.659777 4.313995 5.517945 5.605482 38 H 4.047756 2.927421 4.968237 5.108911 4.252194 39 H 3.356548 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831263 7.128703 4.438572 5.401561 43 H 7.621615 8.392508 2.219208 8.961503 9.642713 44 H 5.860626 4.971403 7.982067 6.445391 5.626079 45 H 9.291733 9.603227 2.749710 10.662080 10.944134 46 H 7.391074 6.673881 2.679394 8.654949 8.038748 47 H 11.294123 11.236369 4.664230 12.664954 12.616423 48 H 9.810374 8.880582 4.639719 11.048450 10.215372 21 22 23 24 25 21 C 0.000000 22 C 6.938448 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826153 2.545041 9.850031 0.000000 25 C 2.098229 7.726182 5.711133 7.946341 0.000000 26 C 8.876673 3.036108 11.154871 1.407039 9.068530 27 C 7.970366 3.786796 9.812060 1.406511 7.732337 28 C 9.902380 4.422360 12.261768 2.431939 9.877657 29 C 9.095846 4.971160 11.048877 2.432232 8.661804 30 C 10.008651 5.234671 12.221449 2.813069 9.698552 31 C 11.228009 6.642770 13.494422 4.244870 10.765032 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877886 6.150867 4.662694 3.883663 34 H 2.656019 4.667456 5.117836 6.073784 4.152358 35 H 6.451335 4.888640 5.755909 4.936852 6.578937 36 H 6.207268 5.794782 4.347678 6.428758 6.650267 37 H 7.053626 4.630130 5.960543 5.385049 7.645922 38 H 3.705005 5.724089 5.157442 5.647241 3.173837 39 H 4.724305 7.342588 3.377074 7.482766 4.341583 40 H 5.101154 8.545387 2.165096 10.015467 6.402143 41 H 5.823399 9.489792 2.146708 9.898653 5.620596 42 H 1.080747 7.007619 5.208263 8.218582 3.157079 43 H 7.685767 1.079840 9.869350 2.952367 8.541522 44 H 3.142940 8.543729 6.313407 8.507647 1.081138 45 H 9.043090 2.738535 11.398123 2.167463 9.462396 46 H 7.363602 4.052738 8.909862 2.149940 7.019487 47 H 10.757184 5.080958 13.250849 3.414214 10.792408 48 H 9.409052 5.912271 11.200881 3.414669 8.745892 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831218 6.159123 8.101278 7.541262 8.419549 33 H 5.749998 4.961710 6.847665 6.198301 7.048162 34 H 7.108369 6.523207 8.323534 7.828335 8.649381 35 H 6.276291 4.732687 7.221624 5.922963 7.076976 36 H 7.725131 6.404236 8.789790 7.649529 8.764006 37 H 6.546771 5.587321 7.651497 6.844988 7.788728 38 H 6.977153 5.289400 7.827024 6.361549 7.565375 39 H 8.873948 7.084962 9.762133 8.162182 9.451967 40 H 11.186220 10.277469 12.425289 11.610758 12.627744 41 H 11.281983 9.555606 12.219880 10.639142 11.934069 42 H 9.201254 8.524733 10.307926 9.706970 10.545476 43 H 2.926162 4.330489 4.265357 5.333103 5.313324 44 H 9.626983 8.143212 10.322706 8.948717 10.016925 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365185 3.259984 0.000000 34 H 10.009671 2.627326 1.778500 0.000000 35 H 8.322274 3.063815 4.282745 4.771182 0.000000 36 H 10.047752 2.501522 4.734905 4.552848 1.775546 37 H 9.103244 2.479564 4.867844 4.902584 1.773849 38 H 8.730612 4.050849 2.616162 3.474964 3.507074 39 H 10.602293 4.330198 4.555172 4.593673 3.572346 40 H 13.987700 4.506190 6.160521 4.657178 6.463535 41 H 13.082081 5.816821 6.625800 6.126918 5.584655 42 H 11.811491 4.952617 3.590004 2.557001 6.883575 43 H 6.650956 5.161249 4.727502 5.458248 5.940999 44 H 10.984482 7.016906 4.779902 5.204900 7.179371 45 H 4.589696 6.865039 5.948902 7.128025 6.740692 46 H 4.605093 5.592469 4.482761 6.021811 3.874633 47 H 2.681210 8.978933 7.731513 9.160140 8.241057 48 H 2.681861 8.068063 6.689245 8.349671 6.136928 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191715 4.734045 2.439374 0.000000 40 H 4.962359 6.160040 6.086265 4.956909 0.000000 41 H 4.547444 6.313543 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533193 5.382647 4.734287 43 H 6.825681 5.584006 6.724878 8.405604 9.386885 44 H 7.340940 8.396268 3.700803 4.737995 7.227835 45 H 8.034526 6.758920 7.502983 9.377171 11.223001 46 H 5.574888 4.973827 4.384871 6.070974 9.526127 47 H 9.775098 8.565851 8.854815 10.818008 13.325724 48 H 7.895013 7.256761 6.444944 8.135527 11.952530 41 42 43 44 45 41 H 0.000000 42 H 6.271140 0.000000 43 H 10.536413 7.683513 0.000000 44 H 5.906505 4.172844 9.360537 0.000000 45 H 11.717897 9.245322 2.262606 10.103117 0.000000 46 H 8.540542 7.981747 4.803115 7.406736 4.302076 47 H 13.269271 11.115448 4.713021 11.243646 2.454193 48 H 10.583665 10.109741 6.354566 8.913557 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691662 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471373743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1648 1447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3133 1904. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 2 cycles NFock= 2 Conv=0.96D-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 0.000000529 -0.000002437 -0.000001793 2 9 0.000000398 -0.000002195 -0.000000454 3 9 0.000000057 0.000000492 -0.000000058 4 8 -0.000000227 0.000001158 0.000000452 5 7 0.000000034 -0.000001041 0.000002172 6 7 0.000000122 -0.000000055 -0.000001110 7 7 -0.000000526 -0.000000005 0.000003351 8 7 -0.000000424 -0.000000893 0.000004056 9 7 -0.000000297 0.000002722 -0.000000079 10 6 0.000000127 -0.000000011 0.000000130 11 6 0.000000265 -0.000000381 -0.000001303 12 6 -0.000000070 -0.000000988 0.000001069 13 6 0.000000103 0.000000067 0.000000085 14 6 0.000000204 0.000000791 -0.000002291 15 6 0.000000275 -0.000000811 -0.000001343 16 6 -0.000000039 -0.000001025 -0.000000276 17 6 -0.000000338 0.000001292 0.000000129 18 6 0.000000226 -0.000000722 -0.000001247 19 6 0.000000127 -0.000000858 -0.000000425 20 6 -0.000000317 0.000001394 0.000000344 21 6 -0.000000010 -0.000001927 0.000003101 22 6 0.000000460 -0.000002033 -0.000001548 23 6 -0.000000006 0.000000355 -0.000000048 24 6 -0.000000044 0.000000023 -0.000001174 25 6 -0.000000630 0.000000063 0.000004229 26 6 0.000000382 -0.000000582 -0.000001089 27 6 0.000000035 0.000001367 -0.000000680 28 6 0.000000265 0.000000221 -0.000001199 29 6 -0.000000096 0.000001968 -0.000000143 30 6 -0.000000138 0.000001424 -0.000000572 31 6 -0.000000578 0.000002006 -0.000000086 32 1 0.000000368 -0.000001215 -0.000001689 33 1 -0.000000022 -0.000001229 0.000001135 34 1 0.000000197 -0.000002153 0.000000752 35 1 0.000000044 0.000001651 -0.000002003 36 1 0.000000133 0.000001088 -0.000002348 37 1 0.000000354 0.000000529 -0.000003298 38 1 -0.000000337 0.000001155 0.000001421 39 1 -0.000000320 0.000002123 0.000000520 40 1 0.000000328 -0.000001714 -0.000000565 41 1 -0.000000351 0.000002377 0.000000484 42 1 -0.000000069 -0.000002728 0.000002955 43 1 0.000000622 -0.000002752 -0.000001690 44 1 -0.000000737 0.000000751 0.000004919 45 1 0.000000390 -0.000001618 -0.000001415 46 1 -0.000000173 0.000001749 -0.000000391 47 1 0.000000127 -0.000000372 -0.000001060 48 1 -0.000000424 0.000002980 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004919 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000057 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 22 56 DE= 5.28D-11 DEPred=-2.55D-12 R=-2.07D+01 Trust test=-2.07D+01 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00069 0.00240 0.00334 0.00420 0.00532 Eigenvalues --- 0.00735 0.00962 0.01307 0.01386 0.01472 Eigenvalues --- 0.01746 0.01771 0.01884 0.01999 0.02018 Eigenvalues --- 0.02081 0.02088 0.02105 0.02123 0.02130 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02391 Eigenvalues --- 0.02446 0.02513 0.02932 0.03775 0.04726 Eigenvalues --- 0.04777 0.04898 0.05407 0.05513 0.05571 Eigenvalues --- 0.05625 0.05826 0.05871 0.06540 0.07236 Eigenvalues --- 0.08006 0.08208 0.08280 0.09438 0.12363 Eigenvalues --- 0.14171 0.15182 0.15364 0.15974 0.15995 Eigenvalues --- 0.16002 0.16004 0.16007 0.16009 0.16012 Eigenvalues --- 0.16025 0.16081 0.16128 0.16252 0.17127 Eigenvalues --- 0.18071 0.18804 0.19887 0.20360 0.21958 Eigenvalues --- 0.22330 0.22713 0.22844 0.23878 0.23912 Eigenvalues --- 0.24055 0.24464 0.24880 0.24938 0.25008 Eigenvalues --- 0.25214 0.25425 0.25761 0.25987 0.26519 Eigenvalues --- 0.26835 0.27791 0.28497 0.29450 0.30629 Eigenvalues --- 0.31432 0.31683 0.32749 0.34238 0.34425 Eigenvalues --- 0.34551 0.34659 0.34710 0.34823 0.35124 Eigenvalues --- 0.35223 0.35436 0.35455 0.35494 0.35538 Eigenvalues --- 0.35621 0.35672 0.35720 0.35948 0.36098 Eigenvalues --- 0.36133 0.40630 0.40796 0.41256 0.41877 Eigenvalues --- 0.41983 0.42657 0.43962 0.44310 0.44965 Eigenvalues --- 0.45639 0.46130 0.46486 0.46817 0.47145 Eigenvalues --- 0.47179 0.48080 0.48385 0.49493 0.50349 Eigenvalues --- 0.51248 0.53056 0.53704 0.55071 0.59336 Eigenvalues --- 0.62309 0.63132 1.25386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.86664950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33275 0.66725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 -0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 0.00000 -0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 -0.00000 0.00000 0.00000 2.57410 R4 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 0.00000 -0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 -0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 0.00000 -0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 -0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 0.00000 -0.00000 0.00000 0.00000 2.50785 R13 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-3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D97 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D98 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D99 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D101 -3.13802 0.00000 -0.00000 0.00000 -0.00000 -3.13802 D102 0.00873 -0.00000 -0.00000 0.00000 -0.00000 0.00873 D103 0.00289 0.00000 -0.00000 -0.00000 -0.00000 0.00289 D104 -3.13355 -0.00000 -0.00000 -0.00000 -0.00000 -3.13355 D105 3.13868 0.00000 0.00000 -0.00000 0.00000 3.13868 D106 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D107 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D108 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D109 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D110 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D111 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D112 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00418 D113 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D114 -3.14031 -0.00000 -0.00000 0.00000 -0.00000 -3.14031 D115 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 -0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D119 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D120 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D121 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.471657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786979 2.573205 2 9 0 -3.575332 -1.121622 1.750311 3 9 0 -7.052017 -1.123891 -1.408002 4 8 0 -0.882082 0.264045 -1.287072 5 7 0 -2.113388 2.063887 0.703606 6 7 0 1.549350 -1.024320 0.243231 7 7 0 -1.792713 2.767604 -0.418305 8 7 0 -3.440391 3.816835 0.723919 9 7 0 8.659370 1.015528 -1.650502 10 6 0 -1.571357 -0.221113 -0.150470 11 6 0 -0.894226 -1.580159 0.257943 12 6 0 -1.434172 0.809628 1.006347 13 6 0 -3.057846 -0.467771 -0.480510 14 6 0 -0.816760 -2.550799 -0.934966 15 6 0 0.477708 -1.407051 0.870527 16 6 0 -3.986656 -0.901713 0.470497 17 6 0 -3.548475 -0.268651 -1.777102 18 6 0 2.663055 -0.995922 1.065848 19 6 0 -5.327247 -1.129527 0.193764 20 6 0 -4.886519 -0.483622 -2.107291 21 6 0 -3.096502 2.706230 1.364435 22 6 0 2.422522 -1.378196 2.364393 23 6 0 -5.754059 -0.910633 -1.110511 24 6 0 3.957326 -0.572020 0.501145 25 6 0 -2.619565 3.803938 -0.358972 26 6 0 5.141384 -0.598576 1.260791 27 6 0 4.022622 -0.126379 -0.831301 28 6 0 6.349936 -0.191754 0.713620 29 6 0 5.226678 0.282369 -1.389495 30 6 0 6.401924 0.253347 -0.619600 31 6 0 7.646819 0.673591 -1.188535 32 1 0 -1.536115 -2.020294 1.025665 33 1 0 -0.374383 1.022709 1.159829 34 1 0 -1.860938 0.424486 1.931414 35 1 0 -0.164975 -2.148272 -1.711223 36 1 0 -1.808822 -2.720320 -1.360379 37 1 0 -0.415480 -3.513228 -0.606378 38 1 0 -1.064906 1.222668 -1.355623 39 1 0 -2.850971 0.056617 -2.539194 40 1 0 -6.007450 -1.463956 0.967292 41 1 0 -5.254014 -0.326072 -3.114656 42 1 0 -3.517354 2.339205 2.289740 43 1 0 3.111584 -1.439249 3.193562 44 1 0 -2.622602 4.571429 -1.120424 45 1 0 5.125356 -0.943996 2.288668 46 1 0 3.113839 -0.104384 -1.420336 47 1 0 7.255470 -0.217898 1.309661 48 1 0 5.263762 0.625063 -2.417789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462820 0.000000 3 F 8.793211 4.697051 0.000000 4 O 4.669642 4.289448 6.325274 0.000000 5 N 5.155786 3.657915 6.245868 2.952684 0.000000 6 N 2.575496 5.342577 8.758996 3.148583 4.812964 7 N 6.017538 4.796531 6.616911 2.802108 1.362620 8 N 7.243454 5.045796 6.480718 4.817815 2.198676 9 N 9.385654 12.877145 15.858234 9.577897 11.076696 10 C 3.912357 2.905134 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743356 2.977882 6.413093 2.421205 1.458134 13 C 5.063894 2.381570 4.152606 2.433115 2.950156 14 C 3.921418 4.106455 6.413911 2.837533 5.065717 15 C 1.767276 4.157238 7.872016 3.049070 4.334635 16 C 5.266668 1.362157 3.602022 3.753188 3.515431 17 C 6.308347 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277083 10.025913 4.437538 5.684018 19 C 6.568949 2.343524 2.353831 4.888190 4.559245 20 C 7.449249 4.123997 2.363965 4.155392 4.699063 21 C 6.043530 3.876936 6.164603 4.230651 1.347521 22 C 1.724527 6.034665 10.201104 5.191393 5.931326 23 C 7.534814 3.602176 1.348583 5.014699 5.039174 24 C 3.998890 7.655287 11.187271 5.226528 6.621372 25 C 7.160927 5.442767 6.710485 4.051057 2.100729 26 C 4.725403 8.746105 12.493095 6.596807 7.747960 27 C 4.999160 8.086046 11.134417 4.941283 6.693566 28 C 6.103102 10.022491 13.600827 7.517486 8.758760 29 C 6.319378 9.450129 12.358974 6.109646 7.837821 30 C 6.796020 10.346626 13.547210 7.314532 8.805650 31 C 8.223776 11.738666 14.809959 8.539296 10.038663 32 H 2.778923 2.343316 6.095199 3.315828 4.137330 33 H 3.343542 3.897807 7.469434 2.611638 2.077579 34 H 3.488965 2.315685 6.363684 3.367871 2.063706 35 H 4.398048 4.966565 6.969408 2.552141 5.231635 36 H 4.790003 3.918263 5.481053 3.125805 5.219332 37 H 3.804200 4.610686 7.098954 3.866375 5.975213 38 H 5.274913 4.630849 6.430753 0.978305 2.459144 39 H 6.525035 4.506972 4.507991 2.342511 3.884444 40 H 6.963081 2.577889 2.617019 5.859825 5.261076 41 H 8.405764 5.207569 2.604227 4.775153 5.491316 42 H 5.950065 3.503094 6.177393 4.903522 2.136057 43 H 2.456568 6.848263 11.161211 6.239123 6.765514 44 H 8.094174 6.446677 7.220741 4.648735 3.142316 45 H 4.454896 8.719137 12.727377 7.094687 7.997450 46 H 4.931437 7.472134 10.216857 4.015082 6.044537 47 H 6.800514 10.877369 14.591460 8.555410 9.661747 48 H 7.142126 9.927414 12.480261 6.259413 8.138530 6 7 8 9 10 6 N 0.000000 7 N 5.097617 0.000000 8 N 6.968885 2.262831 0.000000 9 N 7.635416 10.669307 12.644738 0.000000 10 C 3.246376 3.008847 4.534630 10.413796 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572360 12 C 3.584287 2.447827 3.626014 10.439388 1.555465 13 C 4.696787 3.474490 4.467084 11.868539 1.542536 14 C 3.052338 5.431835 7.083932 10.150257 2.571437 15 C 1.299385 4.923784 6.531614 8.897419 2.578285 16 C 5.542026 4.366605 4.756819 12.965200 2.585051 17 C 5.535395 3.761366 4.791450 12.275855 2.560701 18 C 1.384862 6.018364 7.780206 6.883333 4.473254 19 C 6.877580 5.296714 5.320506 14.269829 3.879487 20 C 6.872970 4.795287 5.347987 13.636246 3.858543 21 C 6.062841 2.209478 1.327390 12.253524 3.631851 22 C 2.320989 6.534468 8.003328 7.794072 4.859470 23 C 7.428683 5.449848 5.573791 14.551585 4.346506 24 C 2.463624 6.712781 8.604528 5.409169 5.577999 25 C 6.407385 1.327100 1.358887 11.690066 4.164523 26 C 3.757578 7.888741 9.665968 4.843261 6.869863 27 C 2.842180 6.508750 8.582785 4.845046 5.636054 28 C 4.894900 8.737379 10.579196 3.518535 7.968337 29 C 4.230362 7.509424 9.595678 3.519804 6.928344 30 C 5.091599 8.574036 10.553419 2.596101 8.001150 31 C 6.489374 9.699634 11.681767 1.164300 9.319487 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954865 2.747149 4.171039 9.460798 2.167192 34 H 4.071740 3.319042 3.932016 11.129076 2.198840 35 H 2.832326 5.337322 7.227778 9.374560 2.850931 36 H 4.089658 5.568219 7.052709 11.118622 2.786809 37 H 3.282844 6.432806 8.040498 10.195721 3.518796 38 H 3.799950 1.948101 4.086212 9.730950 1.947663 39 H 5.317249 3.601045 5.013438 11.584353 2.724068 40 H 7.604129 6.131068 5.876715 15.103519 4.740567 41 H 7.618971 5.368588 5.931910 14.054390 4.728570 42 H 6.416618 3.239046 2.154324 12.866632 4.036924 43 H 3.364104 7.402387 8.755223 7.763299 5.881866 44 H 7.111761 2.106056 2.154017 11.840959 5.001438 45 H 4.120447 8.304418 9.924010 5.643231 7.163652 46 H 2.461983 5.772923 7.932951 5.662163 4.855640 47 H 5.860665 9.683424 11.446554 3.500691 8.946780 48 H 4.857813 7.640829 9.788770 3.503048 7.250903 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119455 1.398359 3.839668 4.510647 17 C 3.592562 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477814 5.949696 4.304650 2.232245 19 C 4.456328 4.424550 2.458199 4.861947 5.850857 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547286 3.671457 6.174206 5.471563 22 C 3.934303 4.637343 6.241537 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205562 6.557886 24 C 4.961154 5.588598 7.084289 5.363756 3.597424 25 C 5.687344 3.497878 4.295854 6.630577 6.185401 26 C 6.196596 6.729466 8.383115 6.643192 4.749296 27 C 5.241691 5.833494 7.097368 5.413703 4.135548 28 C 7.390074 7.853711 9.487281 7.722983 5.998718 29 C 6.606703 7.098237 8.367933 6.690036 5.523998 30 C 7.574011 8.022316 9.488236 7.750619 6.330382 31 C 8.951041 9.343468 10.788599 9.060527 7.743704 32 H 1.093223 2.831823 2.644723 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154247 35 H 2.175357 4.212508 3.564751 1.090609 2.761862 36 H 2.180692 4.266414 2.721802 1.092657 3.453959 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755943 3.804941 3.775027 39 H 3.785745 3.891684 2.134469 3.675619 4.984840 40 H 5.163501 5.107405 3.433464 5.634099 6.486130 41 H 5.652867 5.732685 3.432485 5.421224 7.064194 42 H 5.135213 2.885542 3.970459 6.450121 5.657660 43 H 4.968323 5.523156 7.245995 5.806219 3.512098 44 H 6.536759 4.481815 5.098281 7.349938 7.022680 45 H 6.384662 6.909916 8.652163 6.948552 4.881206 46 H 4.589021 5.235323 6.253401 4.655120 3.727489 47 H 8.329431 8.755437 10.470513 8.697222 6.895287 48 H 7.067062 7.524698 8.613739 7.018377 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676974 6.869818 0.000000 19 C 1.387683 2.790959 8.038862 0.000000 20 C 2.762163 1.394847 8.205323 2.430285 0.000000 21 C 3.822139 4.350110 6.853290 4.589087 5.043035 22 C 6.700108 7.350910 1.374849 8.051856 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849808 1.474353 9.306373 9.220919 25 C 4.969921 4.411344 7.278382 5.654744 5.155470 26 C 9.167201 9.211476 2.517538 10.536255 10.579037 27 C 8.151341 7.631270 2.490723 9.459234 9.007139 28 C 10.363796 10.207259 3.789965 11.726306 11.588815 29 C 9.473497 8.800975 3.772916 10.765012 10.167532 30 C 10.509285 10.031088 4.287254 11.838385 11.409877 31 C 11.856294 11.250281 5.719039 13.171498 12.620135 32 H 2.750379 3.869541 4.322497 3.982236 4.837559 33 H 4.150553 4.513096 3.648251 5.486006 5.770830 34 H 2.900303 4.132955 4.820091 4.177281 5.127372 35 H 4.573736 3.871096 4.127685 5.596058 5.022042 36 H 3.376744 3.034918 5.371946 4.162367 3.877230 37 H 4.553347 4.659778 4.313995 5.517944 5.605483 38 H 4.047757 2.927421 4.968235 5.108911 4.252194 39 H 3.356548 1.083095 6.671480 3.874008 2.149850 40 H 2.155582 3.873889 8.683688 1.082989 3.416227 41 H 3.845892 2.168227 8.978045 3.405370 1.083817 42 H 3.746123 4.831262 7.128705 4.438573 5.401560 43 H 7.621617 8.392508 2.219208 8.961506 9.642713 44 H 5.860628 4.971403 7.982064 6.445393 5.626079 45 H 9.291732 9.603224 2.749711 10.662079 10.944132 46 H 7.391076 6.673881 2.679394 8.654950 8.038747 47 H 11.294122 11.236365 4.664230 12.664954 12.616420 48 H 9.810376 8.880581 4.639719 11.048450 10.215370 21 22 23 24 25 21 C 0.000000 22 C 6.938449 0.000000 23 C 5.125394 8.896632 0.000000 24 C 7.826154 2.545041 9.850030 0.000000 25 C 2.098229 7.726181 5.711134 7.946339 0.000000 26 C 8.876669 3.036108 11.154870 1.407039 9.068522 27 C 7.970374 3.786796 9.812059 1.406511 7.732343 28 C 9.902376 4.422360 12.261767 2.431939 9.877649 29 C 9.095853 4.971161 11.048876 2.432232 8.661810 30 C 10.008653 5.234671 12.221447 2.813069 9.698551 31 C 11.228010 6.642770 13.494420 4.244870 10.765031 32 H 4.988948 4.227918 4.856506 5.705305 6.083812 33 H 3.207186 3.877885 6.150867 4.662695 3.883663 34 H 2.656019 4.667458 5.117836 6.073787 4.152358 35 H 6.451335 4.888641 5.755907 4.936852 6.578937 36 H 6.207268 5.794782 4.347677 6.428757 6.650268 37 H 7.053626 4.630130 5.960543 5.385049 7.645922 38 H 3.705004 5.724087 5.157442 5.647239 3.173836 39 H 4.724304 7.342587 3.377074 7.482764 4.341582 40 H 5.101156 8.545389 2.165096 10.015468 6.402145 41 H 5.823398 9.489792 2.146708 9.898651 5.620596 42 H 1.080747 7.007622 5.208263 8.218585 3.157079 43 H 7.685768 1.079840 9.869352 2.952368 8.541521 44 H 3.142940 8.543726 6.313409 8.507644 1.081138 45 H 9.043080 2.738535 11.398122 2.167464 9.462382 46 H 7.363616 4.052738 8.909862 2.149940 7.019501 47 H 10.757177 5.080958 13.250847 3.414214 10.792396 48 H 9.409064 5.912272 11.200880 3.414668 8.745903 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831219 6.159123 8.101279 7.541261 8.419549 33 H 5.749995 4.961719 6.847662 6.198309 7.048164 34 H 7.108369 6.523214 8.323534 7.828341 8.649385 35 H 6.276294 4.732682 7.221626 5.922959 7.076975 36 H 7.725133 6.404232 8.789792 7.649525 8.764006 37 H 6.546775 5.587315 7.651499 6.844982 7.788727 38 H 6.977147 5.289402 7.827019 6.361551 7.565373 39 H 8.873945 7.084960 9.762129 8.162180 9.451963 40 H 11.186220 10.277470 12.425290 11.610759 12.627744 41 H 11.281980 9.555603 12.219876 10.639139 11.934065 42 H 9.201251 8.524742 10.307924 9.706978 10.545479 43 H 2.926162 4.330490 4.265357 5.333104 5.313325 44 H 9.626973 8.143217 10.322696 8.948722 10.016922 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365188 3.259983 0.000000 34 H 10.009674 2.627326 1.778500 0.000000 35 H 8.322273 3.063815 4.282746 4.771183 0.000000 36 H 10.047751 2.501522 4.734905 4.552848 1.775546 37 H 9.103243 2.479565 4.867844 4.902584 1.773849 38 H 8.730610 4.050849 2.616162 3.474964 3.507074 39 H 10.602289 4.330199 4.555172 4.593673 3.572345 40 H 13.987700 4.506191 6.160521 4.657178 6.463533 41 H 13.082077 5.816822 6.625800 6.126918 5.584653 42 H 11.811495 4.952618 3.590004 2.557001 6.883575 43 H 6.650956 5.161250 4.727502 5.458251 5.940999 44 H 10.984479 7.016906 4.779901 5.204900 7.179371 45 H 4.589696 6.865041 5.948893 7.128020 6.740698 46 H 4.605093 5.592468 4.482776 6.021822 3.874624 47 H 2.681210 8.978934 7.731508 9.160138 8.241061 48 H 2.681861 8.068062 6.689256 8.349680 6.136921 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012553 4.838578 0.000000 39 H 3.191717 4.734045 2.439373 0.000000 40 H 4.962357 6.160039 6.086266 4.956909 0.000000 41 H 4.547445 6.313543 4.800147 2.500444 4.304039 42 H 6.468480 7.229114 4.533192 5.382646 4.734288 43 H 6.825681 5.584006 6.724876 8.405603 9.386889 44 H 7.340941 8.396268 3.700802 4.737994 7.227837 45 H 8.034531 6.758928 7.502975 9.377167 11.223001 46 H 5.574881 4.973815 4.384879 6.070974 9.526128 47 H 9.775102 8.565856 8.854808 10.818003 13.325724 48 H 7.895007 7.256753 6.444949 8.135525 11.952531 41 42 43 44 45 41 H 0.000000 42 H 6.271139 0.000000 43 H 10.536413 7.683516 0.000000 44 H 5.906505 4.172844 9.360535 0.000000 45 H 11.717894 9.245314 2.262606 10.103102 0.000000 46 H 8.540540 7.981761 4.803116 7.406749 4.302076 47 H 13.269267 11.115442 4.713021 11.243633 2.454193 48 H 10.583661 10.109753 6.354567 8.913568 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691661 0.0621901 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0470951362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3040 2464. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 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 0.000000571 -0.000002438 -0.000001752 2 9 0.000000359 -0.000002168 -0.000000590 3 9 -0.000000124 0.000000461 -0.000000103 4 8 -0.000000223 0.000001126 0.000000469 5 7 -0.000000305 -0.000000856 0.000002444 6 7 0.000000189 -0.000000050 -0.000001131 7 7 -0.000000327 0.000000231 0.000002870 8 7 -0.000000369 -0.000001297 0.000004385 9 7 -0.000000378 0.000002693 -0.000000038 10 6 -0.000000063 -0.000000109 0.000000039 11 6 0.000000197 -0.000000362 -0.000001363 12 6 0.000000044 -0.000001278 0.000001071 13 6 -0.000000082 0.000000078 0.000000014 14 6 0.000000180 0.000000799 -0.000002308 15 6 0.000000274 -0.000000811 -0.000001324 16 6 0.000000288 -0.000000945 -0.000000276 17 6 -0.000000129 0.000001273 0.000000393 18 6 0.000000269 -0.000000717 -0.000001217 19 6 0.000000184 -0.000000888 -0.000000248 20 6 -0.000000173 0.000001457 0.000000209 21 6 -0.000000276 -0.000001685 0.000003245 22 6 0.000000490 -0.000002011 -0.000001598 23 6 -0.000000065 0.000000345 -0.000000048 24 6 0.000000216 -0.000000014 -0.000000881 25 6 -0.000000510 -0.000000035 0.000004152 26 6 0.000000150 -0.000000603 -0.000001207 27 6 -0.000000180 0.000001275 -0.000000495 28 6 0.000000015 0.000000028 -0.000000787 29 6 -0.000000290 0.000002033 -0.000000416 30 6 -0.000000104 0.000001401 -0.000000466 31 6 -0.000000088 0.000002178 -0.000000336 32 1 0.000000384 -0.000001209 -0.000001684 33 1 0.000000035 -0.000001176 0.000001149 34 1 0.000000180 -0.000002142 0.000000751 35 1 0.000000034 0.000001639 -0.000001983 36 1 0.000000170 0.000001095 -0.000002329 37 1 0.000000356 0.000000530 -0.000003295 38 1 -0.000000339 0.000001206 0.000001436 39 1 -0.000000368 0.000002107 0.000000523 40 1 0.000000287 -0.000001726 -0.000000547 41 1 -0.000000390 0.000002375 0.000000443 42 1 0.000000031 -0.000002675 0.000002771 43 1 0.000000570 -0.000002746 -0.000001748 44 1 -0.000000731 0.000000752 0.000004907 45 1 0.000000416 -0.000001591 -0.000001562 46 1 -0.000000194 0.000001782 -0.000000438 47 1 0.000000218 -0.000000376 -0.000001075 48 1 -0.000000398 0.000003043 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004907 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000033 Search for a local minimum. Step number 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 57 DE= -3.05D-11 DEPred=-4.47D-12 R= 6.81D+00 Trust test= 6.81D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00241 0.00309 0.00440 0.00515 Eigenvalues --- 0.00738 0.00962 0.01305 0.01378 0.01473 Eigenvalues --- 0.01746 0.01787 0.01883 0.01998 0.02018 Eigenvalues --- 0.02081 0.02088 0.02105 0.02123 0.02130 Eigenvalues --- 0.02131 0.02150 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02391 Eigenvalues --- 0.02446 0.02519 0.02934 0.03773 0.04657 Eigenvalues --- 0.04790 0.04937 0.05418 0.05513 0.05578 Eigenvalues --- 0.05620 0.05838 0.05870 0.06538 0.07247 Eigenvalues --- 0.08005 0.08258 0.08280 0.09439 0.12428 Eigenvalues --- 0.14204 0.15288 0.15394 0.15967 0.15997 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16012 Eigenvalues --- 0.16025 0.16083 0.16127 0.16254 0.17113 Eigenvalues --- 0.18089 0.18921 0.20039 0.20485 0.21964 Eigenvalues --- 0.22323 0.22711 0.22974 0.23902 0.23932 Eigenvalues --- 0.24087 0.24467 0.24864 0.24943 0.25006 Eigenvalues --- 0.25233 0.25425 0.25765 0.26001 0.26522 Eigenvalues --- 0.26830 0.27803 0.28548 0.29579 0.30692 Eigenvalues --- 0.31435 0.31696 0.32813 0.34270 0.34427 Eigenvalues --- 0.34551 0.34655 0.34713 0.34836 0.35118 Eigenvalues --- 0.35219 0.35435 0.35472 0.35501 0.35536 Eigenvalues --- 0.35621 0.35671 0.35725 0.35942 0.36093 Eigenvalues --- 0.36138 0.40755 0.40856 0.41260 0.41865 Eigenvalues --- 0.41999 0.42647 0.43960 0.44308 0.44961 Eigenvalues --- 0.45659 0.46138 0.46479 0.46841 0.47161 Eigenvalues --- 0.47185 0.48117 0.48507 0.49461 0.50690 Eigenvalues --- 0.51241 0.53066 0.53759 0.55059 0.59538 Eigenvalues --- 0.62322 0.63228 1.25556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.52329897D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.44853321D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 -0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 0.00000 0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 -0.00000 0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 -0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 0.00000 0.00000 -0.00000 -0.00000 2.05817 R24 2.64252 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 -0.00000 0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 -0.00000 0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 0.00000 0.00000 0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 0.00000 0.00000 2.62421 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 0.00000 0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 -0.00000 0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A4 1.90635 0.00000 0.00000 0.00000 0.00000 1.90635 A5 2.27583 -0.00000 0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 -0.00000 0.00000 -0.00000 -0.00000 1.96332 A7 1.79246 -0.00000 0.00000 -0.00000 -0.00000 1.79246 A8 1.79271 0.00000 0.00000 0.00000 0.00000 1.79271 A9 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A10 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A11 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A12 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94472 -0.00000 0.00000 0.00000 0.00000 1.94472 A16 1.97895 0.00000 0.00000 0.00000 0.00000 1.97895 A17 1.85203 -0.00000 0.00000 -0.00000 -0.00000 1.85203 A18 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A19 1.89630 0.00000 0.00000 -0.00000 -0.00000 1.89630 A20 1.86947 -0.00000 0.00000 -0.00000 -0.00000 1.86947 A21 1.95467 0.00000 0.00000 -0.00000 -0.00000 1.95467 A22 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A23 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A24 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14622 -0.00000 0.00000 -0.00000 -0.00000 2.14622 A28 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A29 2.02756 0.00000 0.00000 0.00000 0.00000 2.02756 A30 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A31 1.93236 -0.00000 0.00000 -0.00000 -0.00000 1.93236 A32 1.91828 -0.00000 0.00000 -0.00000 -0.00000 1.91828 A33 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A34 1.89597 0.00000 0.00000 -0.00000 -0.00000 1.89597 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.97861 -0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10671 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A38 2.19728 0.00000 0.00000 -0.00000 -0.00000 2.19728 A39 2.08117 -0.00000 0.00000 -0.00000 -0.00000 2.08117 A40 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 A41 2.16156 0.00000 0.00000 0.00000 0.00000 2.16156 A42 2.13328 0.00000 0.00000 -0.00000 -0.00000 2.13328 A43 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 A44 2.09150 -0.00000 0.00000 -0.00000 -0.00000 2.09150 A45 1.99834 0.00000 0.00000 0.00000 0.00000 1.99835 A46 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A47 2.20842 -0.00000 0.00000 -0.00000 -0.00000 2.20842 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11183 0.00000 0.00000 0.00000 0.00000 2.11183 A50 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A51 2.06774 -0.00000 0.00000 -0.00000 -0.00000 2.06774 A52 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 A53 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A54 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20979 0.00000 0.00000 0.00000 0.00000 2.20979 A57 1.92721 0.00000 0.00000 -0.00000 -0.00000 1.92721 A58 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A59 2.25148 -0.00000 0.00000 -0.00000 -0.00000 2.25148 A60 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A61 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A62 2.12966 -0.00000 0.00000 -0.00000 -0.00000 2.12966 A63 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A64 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08829 A65 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A66 2.00357 0.00000 0.00000 0.00000 0.00000 2.00357 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15655 -0.00000 0.00000 -0.00000 -0.00000 2.15655 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A71 2.07144 -0.00000 0.00000 0.00000 0.00000 2.07144 A72 2.11100 0.00000 0.00000 -0.00000 -0.00000 2.11100 A73 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A75 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A76 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A77 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A78 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A79 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09831 0.00000 0.00000 -0.00000 -0.00000 2.09831 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D1 0.00650 -0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.11339 -0.00000 0.00000 -0.00000 -0.00000 3.11339 D3 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13521 D5 -2.79442 0.00000 0.00000 -0.00000 -0.00000 -2.79442 D6 -0.71685 0.00000 0.00000 -0.00000 -0.00000 -0.71685 D7 1.40812 0.00000 0.00000 -0.00000 -0.00000 1.40812 D8 3.12140 -0.00000 0.00000 0.00000 0.00000 3.12140 D9 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D10 -0.99039 -0.00000 0.00000 0.00000 0.00000 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0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.470181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786974 2.573207 2 9 0 -3.575329 -1.121616 1.750314 3 9 0 -7.052018 -1.123896 -1.407994 4 8 0 -0.882083 0.264043 -1.287076 5 7 0 -2.113388 2.063889 0.703599 6 7 0 1.549351 -1.024319 0.243231 7 7 0 -1.792716 2.767603 -0.418315 8 7 0 -3.440391 3.816836 0.723911 9 7 0 8.659371 1.015531 -1.650496 10 6 0 -1.571357 -0.221113 -0.150473 11 6 0 -0.894226 -1.580158 0.257943 12 6 0 -1.434170 0.809631 1.006342 13 6 0 -3.057847 -0.467772 -0.480510 14 6 0 -0.816760 -2.550800 -0.934964 15 6 0 0.477708 -1.407049 0.870528 16 6 0 -3.986655 -0.901710 0.470500 17 6 0 -3.548477 -0.268657 -1.777102 18 6 0 2.663055 -0.995921 1.065849 19 6 0 -5.327246 -1.129525 0.193769 20 6 0 -4.886521 -0.483629 -2.107288 21 6 0 -3.096500 2.706233 1.364429 22 6 0 2.422522 -1.378192 2.364395 23 6 0 -5.754060 -0.910636 -1.110506 24 6 0 3.957326 -0.572020 0.501146 25 6 0 -2.619568 3.803937 -0.358982 26 6 0 5.141388 -0.598601 1.260785 27 6 0 4.022618 -0.126354 -0.831292 28 6 0 6.349940 -0.191779 0.713616 29 6 0 5.226674 0.282396 -1.389484 30 6 0 6.401925 0.253348 -0.619596 31 6 0 7.646820 0.673593 -1.188530 32 1 0 -1.536115 -2.020292 1.025666 33 1 0 -0.374381 1.022713 1.159821 34 1 0 -1.860935 0.424491 1.931411 35 1 0 -0.164973 -2.148276 -1.711221 36 1 0 -1.808821 -2.720321 -1.360377 37 1 0 -0.415481 -3.513229 -0.606374 38 1 0 -1.064907 1.222665 -1.355630 39 1 0 -2.850974 0.056609 -2.539196 40 1 0 -6.007448 -1.463952 0.967300 41 1 0 -5.254017 -0.326082 -3.114654 42 1 0 -3.517349 2.339210 2.289737 43 1 0 3.111583 -1.439242 3.193564 44 1 0 -2.622608 4.571426 -1.120436 45 1 0 5.125363 -0.944044 2.288654 46 1 0 3.113832 -0.104340 -1.420321 47 1 0 7.255478 -0.217943 1.309650 48 1 0 5.263756 0.625109 -2.417772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462816 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669644 4.289447 6.325274 0.000000 5 N 5.155786 3.657912 6.245867 2.952684 0.000000 6 N 2.575496 5.342575 8.758996 3.148585 4.812964 7 N 6.017540 4.796528 6.616909 2.802108 1.362620 8 N 7.243453 5.045792 6.480718 4.817816 2.198676 9 N 9.385654 12.877142 15.858238 9.577900 11.076695 10 C 3.912358 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395462 2.405891 3.868339 12 C 3.743356 2.977880 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921417 4.106457 6.413912 2.837533 5.065717 15 C 1.767276 4.157235 7.872015 3.049071 4.334635 16 C 5.266665 1.362157 3.602022 3.753188 3.515429 17 C 6.308346 3.629177 3.625256 2.762888 3.695149 18 C 2.553179 6.277079 10.025913 4.437541 5.684019 19 C 6.568945 2.343524 2.353831 4.888190 4.559243 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043529 3.876933 6.164604 4.230652 1.347521 22 C 1.724527 6.034661 10.201102 5.191396 5.931327 23 C 7.534811 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655283 11.187272 5.226531 6.621373 25 C 7.160929 5.442763 6.710483 4.051057 2.100729 26 C 4.725403 8.746104 12.493097 6.596814 7.747973 27 C 4.999160 8.086039 11.134418 4.941280 6.693551 28 C 6.103101 10.022490 13.600830 7.517493 8.758771 29 C 6.319378 9.450124 12.358976 6.109643 7.837808 30 C 6.796020 10.346622 13.547213 7.314535 8.805650 31 C 8.223776 11.738663 14.809962 8.539299 10.038662 32 H 2.778923 2.343315 6.095196 3.315829 4.137330 33 H 3.343545 3.897806 7.469434 2.611637 2.077579 34 H 3.488963 2.315683 6.363684 3.367871 2.063706 35 H 4.398047 4.966566 6.969411 2.552142 5.231635 36 H 4.790003 3.918266 5.481055 3.125803 5.219332 37 H 3.804199 4.610687 7.098954 3.866375 5.975212 38 H 5.274915 4.630848 6.430753 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342512 3.884446 40 H 6.963077 2.577889 2.617019 5.859825 5.261074 41 H 8.405763 5.207569 2.604227 4.775154 5.491317 42 H 5.950062 3.503091 6.177394 4.903523 2.136057 43 H 2.456569 6.848259 11.161208 6.239126 6.765514 44 H 8.094176 6.446674 7.220738 4.648736 3.142316 45 H 4.454895 8.719138 12.727379 7.094698 7.997474 46 H 4.931437 7.472125 10.216857 4.015072 6.044509 47 H 6.800513 10.877370 14.591463 8.555419 9.661765 48 H 7.142126 9.927407 12.480263 6.259407 8.138507 6 7 8 9 10 6 N 0.000000 7 N 5.097620 0.000000 8 N 6.968885 2.262831 0.000000 9 N 7.635416 10.669309 12.644737 0.000000 10 C 3.246376 3.008847 4.534630 10.413796 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584286 2.447827 3.626014 10.439385 1.555465 13 C 4.696787 3.474489 4.467084 11.868540 1.542536 14 C 3.052338 5.431835 7.083933 10.150259 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366602 4.756816 12.965200 2.585050 17 C 5.535397 3.761366 4.791451 12.275859 2.560701 18 C 1.384862 6.018368 7.780207 6.883333 4.473255 19 C 6.877579 5.296712 5.320504 14.269830 3.879487 20 C 6.872971 4.795286 5.347988 13.636251 3.858543 21 C 6.062841 2.209479 1.327390 12.253521 3.631851 22 C 2.320989 6.534472 8.003328 7.794072 4.859470 23 C 7.428683 5.449845 5.573791 14.551588 4.346506 24 C 2.463624 6.712785 8.604528 5.409169 5.578000 25 C 6.407387 1.327100 1.358887 11.690068 4.164523 26 C 3.757577 7.888758 9.665985 4.843262 6.869868 27 C 2.842181 6.508736 8.582768 4.845046 5.636049 28 C 4.894900 8.737394 10.579210 3.518536 7.968341 29 C 4.230363 7.509412 9.595662 3.519805 6.928340 30 C 5.091599 8.574039 10.553419 2.596101 8.001151 31 C 6.489374 9.699637 11.681766 1.164300 9.319487 32 H 3.335306 5.007480 6.147307 10.969321 2.149788 33 H 2.954864 2.747149 4.171039 9.460794 2.167192 34 H 4.071738 3.319042 3.932016 11.129071 2.198840 35 H 2.832326 5.337323 7.227779 9.374562 2.850931 36 H 4.089658 5.568218 7.052709 11.118624 2.786809 37 H 3.282844 6.432806 8.040498 10.195725 3.518796 38 H 3.799953 1.948101 4.086213 9.730953 1.947663 39 H 5.317251 3.601046 5.013441 11.584359 2.724068 40 H 7.604128 6.131064 5.876712 15.103519 4.740567 41 H 7.618972 5.368588 5.931913 14.054397 4.728570 42 H 6.416616 3.239046 2.154324 12.866627 4.036924 43 H 3.364104 7.402389 8.755222 7.763298 5.881866 44 H 7.111764 2.106056 2.154017 11.840963 5.001438 45 H 4.120445 8.304446 9.924039 5.643231 7.163660 46 H 2.461984 5.772893 7.932919 5.662164 4.855630 47 H 5.860664 9.683448 11.446578 3.500692 8.946786 48 H 4.857814 7.640805 9.788742 3.503048 7.250897 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477813 5.949696 4.304650 2.232245 19 C 4.456327 4.424549 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547286 3.671458 6.174206 5.471562 22 C 3.934303 4.637343 6.241537 4.770086 2.452503 23 C 5.093024 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588597 7.084290 5.363756 3.597424 25 C 5.687344 3.497877 4.295853 6.630578 6.185401 26 C 6.196595 6.729474 8.383118 6.643186 4.749295 27 C 5.241692 5.833481 7.097366 5.413711 4.135548 28 C 7.390073 7.853718 9.487284 7.722978 5.998718 29 C 6.606705 7.098226 8.367931 6.690043 5.523998 30 C 7.574011 8.022313 9.488237 7.750620 6.330382 31 C 8.951042 9.343466 10.788600 9.060529 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784535 1.089134 2.836563 4.261310 3.154245 35 H 2.175357 4.212508 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775028 39 H 3.785744 3.891685 2.134469 3.675618 4.984840 40 H 5.163500 5.107404 3.433464 5.634101 6.486128 41 H 5.652866 5.732685 3.432485 5.421224 7.064194 42 H 5.135212 2.885541 3.970460 6.450122 5.657658 43 H 4.968323 5.523155 7.245994 5.806219 3.512098 44 H 6.536759 4.481815 5.098279 7.349938 7.022682 45 H 6.384660 6.909933 8.652169 6.948539 4.881204 46 H 4.589024 5.235299 6.253395 4.655136 3.727491 47 H 8.329429 8.755449 10.470518 8.697214 6.895286 48 H 7.067064 7.524680 8.613736 7.018389 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350112 6.853289 4.589086 5.043036 22 C 6.700105 7.350910 1.374849 8.051853 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950878 7.849810 1.474353 9.306372 9.220921 25 C 4.969918 4.411344 7.278385 5.654741 5.155470 26 C 9.167202 9.211480 2.517538 10.536256 10.579040 27 C 8.151337 7.631270 2.490723 9.459232 9.007140 28 C 10.363798 10.207264 3.789965 11.726307 11.588819 29 C 9.473493 8.800976 3.772916 10.765010 10.167534 30 C 10.509284 10.031092 4.287254 11.838385 11.409881 31 C 11.856293 11.250285 5.719039 13.171498 12.620139 32 H 2.750378 3.869539 4.322497 3.982234 4.837557 33 H 4.150553 4.513096 3.648250 5.486005 5.770830 34 H 2.900303 4.132955 4.820088 4.177281 5.127372 35 H 4.573738 3.871098 4.127685 5.596061 5.022045 36 H 3.376747 3.034917 5.371946 4.162369 3.877229 37 H 4.553347 4.659777 4.313995 5.517944 5.605482 38 H 4.047756 2.927421 4.968238 5.108910 4.252195 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831264 7.128702 4.438572 5.401562 43 H 7.621614 8.392508 2.219208 8.961502 9.642712 44 H 5.860624 4.971403 7.982069 6.445389 5.626078 45 H 9.291735 9.603229 2.749710 10.662081 10.944136 46 H 7.391070 6.673878 2.679394 8.654946 8.038746 47 H 11.294125 11.236372 4.664229 12.664956 12.616426 48 H 9.810371 8.880581 4.639719 11.048448 10.215372 21 22 23 24 25 21 C 0.000000 22 C 6.938448 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826153 2.545041 9.850031 0.000000 25 C 2.098229 7.726184 5.711132 7.946343 0.000000 26 C 8.876682 3.036108 11.154872 1.407039 9.068541 27 C 7.970357 3.786795 9.812059 1.406511 7.732328 28 C 9.902387 4.422360 12.261770 2.431939 9.877666 29 C 9.095838 4.971160 11.048877 2.432232 8.661796 30 C 10.008651 5.234671 12.221449 2.813069 9.698554 31 C 11.228008 6.642770 13.494423 4.244870 10.765033 32 H 4.988947 4.227918 4.856503 5.705305 6.083811 33 H 3.207185 3.877887 6.150867 4.662694 3.883663 34 H 2.656019 4.667455 5.117836 6.073784 4.152358 35 H 6.451336 4.888640 5.755910 4.936852 6.578938 36 H 6.207268 5.794782 4.347678 6.428757 6.650267 37 H 7.053626 4.630130 5.960543 5.385049 7.645922 38 H 3.705006 5.724090 5.157442 5.647242 3.173837 39 H 4.724307 7.342588 3.377074 7.482767 4.341584 40 H 5.101154 8.545386 2.165096 10.015467 6.402141 41 H 5.823401 9.489792 2.146708 9.898653 5.620597 42 H 1.080747 7.007618 5.208265 8.218582 3.157079 43 H 7.685766 1.079840 9.869350 2.952367 8.541523 44 H 3.142940 8.543730 6.313406 8.507649 1.081138 45 H 9.043105 2.738535 11.398125 2.167463 9.462413 46 H 7.363585 4.052737 8.909860 2.149940 7.019469 47 H 10.757196 5.080958 13.250851 3.414213 10.792423 48 H 9.409039 5.912271 11.200880 3.414669 8.745877 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831218 6.159124 8.101278 7.541262 8.419549 33 H 5.750005 4.961702 6.847670 6.198294 7.048161 34 H 7.108374 6.523201 8.323538 7.828329 8.649380 35 H 6.276287 4.732692 7.221621 5.922967 7.076977 36 H 7.725127 6.404240 8.789787 7.649533 8.764007 37 H 6.546765 5.587328 7.651492 6.844994 7.788729 38 H 6.977159 5.289395 7.827030 6.361545 7.565376 39 H 8.873951 7.084962 9.762136 8.162182 9.451969 40 H 11.186220 10.277467 12.425290 11.610757 12.627743 41 H 11.281985 9.555606 12.219882 10.639142 11.934071 42 H 9.201261 8.524725 10.307932 9.706961 10.545475 43 H 2.926162 4.330488 4.265357 5.333102 5.313323 44 H 9.626994 8.143204 10.322717 8.948709 10.016927 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365184 3.259984 0.000000 34 H 10.009669 2.627326 1.778500 0.000000 35 H 8.322275 3.063815 4.282745 4.771182 0.000000 36 H 10.047753 2.501522 4.734905 4.552848 1.775546 37 H 9.103245 2.479564 4.867844 4.902584 1.773849 38 H 8.730613 4.050849 2.616162 3.474964 3.507074 39 H 10.602294 4.330197 4.555172 4.593674 3.572346 40 H 13.987700 4.506189 6.160520 4.657177 6.463535 41 H 13.082083 5.816819 6.625800 6.126919 5.584656 42 H 11.811490 4.952617 3.590003 2.557001 6.883576 43 H 6.650955 5.161250 4.727502 5.458247 5.940999 44 H 10.984484 7.016905 4.779902 5.204900 7.179372 45 H 4.589696 6.865037 5.948914 7.128034 6.740685 46 H 4.605093 5.592471 4.482746 6.021799 3.874643 47 H 2.681210 8.978932 7.731522 9.160147 8.241052 48 H 2.681862 8.068064 6.689234 8.349662 6.136935 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191714 4.734044 2.439374 0.000000 40 H 4.962360 6.160040 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382649 4.734287 43 H 6.825681 5.584007 6.724879 8.405605 9.386884 44 H 7.340940 8.396268 3.700803 4.737995 7.227833 45 H 8.034519 6.758909 7.502992 9.377174 11.223001 46 H 5.574896 4.973840 4.384860 6.070972 9.526124 47 H 9.775094 8.565843 8.854823 10.818011 13.325725 48 H 7.895019 7.256772 6.444936 8.135525 11.952528 41 42 43 44 45 41 H 0.000000 42 H 6.271143 0.000000 43 H 10.536413 7.683511 0.000000 44 H 5.906505 4.172844 9.360538 0.000000 45 H 11.717898 9.245336 2.262607 10.103136 0.000000 46 H 8.540541 7.981731 4.803114 7.406717 4.302075 47 H 13.269274 11.115458 4.713021 11.243663 2.454193 48 H 10.583665 10.109727 6.354565 8.913542 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471836494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3340. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1632 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3340. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3316 2886. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 2 cycles NFock= 2 Conv=0.98D-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 0.000000551 -0.000002427 -0.000001762 2 9 0.000000309 -0.000002179 -0.000000598 3 9 -0.000000097 0.000000470 -0.000000094 4 8 -0.000000189 0.000001114 0.000000474 5 7 -0.000000176 -0.000001070 0.000002518 6 7 0.000000250 -0.000000006 -0.000001097 7 7 -0.000000422 0.000000279 0.000002951 8 7 -0.000000323 -0.000001269 0.000004267 9 7 -0.000000325 0.000002713 -0.000000063 10 6 -0.000000059 -0.000000094 0.000000073 11 6 0.000000191 -0.000000359 -0.000001355 12 6 0.000000081 -0.000001242 0.000001076 13 6 -0.000000078 0.000000062 -0.000000034 14 6 0.000000192 0.000000794 -0.000002303 15 6 0.000000223 -0.000000863 -0.000001316 16 6 0.000000253 -0.000000978 -0.000000202 17 6 -0.000000151 0.000001280 0.000000362 18 6 0.000000302 -0.000000714 -0.000001219 19 6 0.000000185 -0.000000884 -0.000000254 20 6 -0.000000199 0.000001450 0.000000219 21 6 -0.000000255 -0.000001600 0.000003109 22 6 0.000000483 -0.000002012 -0.000001656 23 6 -0.000000054 0.000000346 -0.000000072 24 6 0.000000188 -0.000000017 -0.000000915 25 6 -0.000000576 0.000000067 0.000004175 26 6 0.000000152 -0.000000576 -0.000001263 27 6 -0.000000137 0.000001282 -0.000000484 28 6 0.000000025 0.000000055 -0.000000820 29 6 -0.000000283 0.000002005 -0.000000376 30 6 -0.000000080 0.000001406 -0.000000487 31 6 -0.000000243 0.000002124 -0.000000262 32 1 0.000000394 -0.000001205 -0.000001680 33 1 0.000000029 -0.000001188 0.000001140 34 1 0.000000183 -0.000002136 0.000000757 35 1 0.000000041 0.000001651 -0.000001998 36 1 0.000000159 0.000001093 -0.000002338 37 1 0.000000358 0.000000527 -0.000003296 38 1 -0.000000356 0.000001196 0.000001430 39 1 -0.000000360 0.000002122 0.000000520 40 1 0.000000285 -0.000001726 -0.000000554 41 1 -0.000000391 0.000002374 0.000000460 42 1 0.000000010 -0.000002714 0.000002840 43 1 0.000000570 -0.000002751 -0.000001742 44 1 -0.000000731 0.000000746 0.000004922 45 1 0.000000427 -0.000001572 -0.000001518 46 1 -0.000000168 0.000001760 -0.000000440 47 1 0.000000204 -0.000000346 -0.000001083 48 1 -0.000000390 0.000003011 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000033 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 DE= -1.55D-11 DEPred=-1.47D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00087 0.00240 0.00323 0.00412 0.00512 Eigenvalues --- 0.00743 0.00962 0.01302 0.01378 0.01472 Eigenvalues --- 0.01746 0.01777 0.01884 0.01998 0.02018 Eigenvalues --- 0.02081 0.02088 0.02106 0.02122 0.02130 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02390 Eigenvalues --- 0.02446 0.02516 0.02933 0.03774 0.04665 Eigenvalues --- 0.04784 0.04938 0.05412 0.05514 0.05566 Eigenvalues --- 0.05620 0.05827 0.05870 0.06542 0.07241 Eigenvalues --- 0.07993 0.08277 0.08281 0.09440 0.12398 Eigenvalues --- 0.14192 0.15249 0.15360 0.15963 0.15991 Eigenvalues --- 0.16002 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16021 0.16076 0.16129 0.16255 0.17107 Eigenvalues --- 0.18096 0.18838 0.20000 0.20454 0.21964 Eigenvalues --- 0.22336 0.22716 0.22984 0.23905 0.23947 Eigenvalues --- 0.24078 0.24478 0.24868 0.24927 0.25003 Eigenvalues --- 0.25233 0.25426 0.25765 0.25994 0.26513 Eigenvalues --- 0.26811 0.27804 0.28559 0.29528 0.30657 Eigenvalues --- 0.31434 0.31673 0.32783 0.34266 0.34426 Eigenvalues --- 0.34552 0.34654 0.34712 0.34823 0.35119 Eigenvalues --- 0.35210 0.35435 0.35473 0.35483 0.35535 Eigenvalues --- 0.35621 0.35673 0.35723 0.35941 0.36067 Eigenvalues --- 0.36134 0.40727 0.40765 0.41271 0.41854 Eigenvalues --- 0.42010 0.42629 0.43965 0.44262 0.44946 Eigenvalues --- 0.45660 0.46140 0.46459 0.46842 0.47157 Eigenvalues --- 0.47191 0.48145 0.48495 0.49483 0.50702 Eigenvalues --- 0.51253 0.53088 0.53710 0.55043 0.59418 Eigenvalues --- 0.62308 0.62916 1.25450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.01692247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.65379646D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 -0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 -0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 -0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 0.00000 0.00000 -0.00000 -0.00000 2.05817 R24 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 -0.00000 0.00000 0.00000 0.00000 2.59809 R33 2.78612 -0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 0.00000 0.00000 0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 0.00000 0.00000 0.00000 2.65892 R41 2.65792 -0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 0.00000 0.00000 2.62421 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 0.00000 0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 -0.00000 0.00000 0.00000 0.00000 1.55726 A2 1.87676 -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 0.000468 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.752886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760205 -1.786984 2.573191 2 9 0 -3.575329 -1.121639 1.750302 3 9 0 -7.052017 -1.123882 -1.408008 4 8 0 -0.882085 0.264065 -1.287069 5 7 0 -2.113394 2.063883 0.703629 6 7 0 1.549353 -1.024319 0.243220 7 7 0 -1.792725 2.767612 -0.418275 8 7 0 -3.440403 3.816826 0.723966 9 7 0 8.659384 1.015494 -1.650506 10 6 0 -1.571358 -0.221107 -0.150472 11 6 0 -0.894225 -1.580156 0.257927 12 6 0 -1.434172 0.809623 1.006356 13 6 0 -3.057847 -0.467764 -0.480512 14 6 0 -0.816757 -2.550784 -0.934992 15 6 0 0.477709 -1.407053 0.870513 16 6 0 -3.986655 -0.901717 0.470491 17 6 0 -3.548477 -0.268632 -1.777103 18 6 0 2.663056 -0.995921 1.065840 19 6 0 -5.327245 -1.129531 0.193757 20 6 0 -4.886521 -0.483602 -2.107292 21 6 0 -3.096508 2.706215 1.364469 22 6 0 2.422520 -1.378201 2.364383 23 6 0 -5.754060 -0.910625 -1.110516 24 6 0 3.957328 -0.572020 0.501141 25 6 0 -2.619580 3.803944 -0.358927 26 6 0 5.141365 -0.598472 1.260823 27 6 0 4.022648 -0.126486 -0.831340 28 6 0 6.349920 -0.191659 0.713653 29 6 0 5.226706 0.282253 -1.389534 30 6 0 6.401933 0.253330 -0.619604 31 6 0 7.646830 0.673565 -1.188539 32 1 0 -1.536113 -2.020300 1.025644 33 1 0 -0.374384 1.022705 1.159836 34 1 0 -1.860934 0.424470 1.931421 35 1 0 -0.164973 -2.148249 -1.711246 36 1 0 -1.808819 -2.720302 -1.360407 37 1 0 -0.415476 -3.513216 -0.606414 38 1 0 -1.064915 1.222687 -1.355612 39 1 0 -2.850975 0.056646 -2.539191 40 1 0 -6.007448 -1.463969 0.967282 41 1 0 -5.254017 -0.326042 -3.114656 42 1 0 -3.517354 2.339178 2.289772 43 1 0 3.111580 -1.439266 3.193553 44 1 0 -2.622622 4.571442 -1.120371 45 1 0 5.125319 -0.943798 2.288732 46 1 0 3.113881 -0.104569 -1.420401 47 1 0 7.255438 -0.217722 1.309721 48 1 0 5.263809 0.624861 -2.417857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462812 0.000000 3 F 8.793206 4.697051 0.000000 4 O 4.669639 4.289448 6.325273 0.000000 5 N 5.155774 3.657913 6.245867 2.952684 0.000000 6 N 2.575495 5.342578 8.758998 3.148588 4.812970 7 N 6.017530 4.796528 6.616907 2.802110 1.362620 8 N 7.243440 5.045791 6.480716 4.817817 2.198676 9 N 9.385656 12.877152 15.858243 9.577911 11.076724 10 C 3.912352 2.905134 5.695088 1.415041 2.498894 11 C 2.853132 3.102538 6.395462 2.405891 3.868339 12 C 3.743345 2.977882 6.413094 2.421204 1.458134 13 C 5.063889 2.381569 4.152606 2.433115 2.950156 14 C 3.921422 4.106456 6.413911 2.837534 5.065717 15 C 1.767276 4.157236 7.872016 3.049071 4.334635 16 C 5.266662 1.362157 3.602022 3.753188 3.515430 17 C 6.308342 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277081 10.025914 4.437541 5.684018 19 C 6.568942 2.343524 2.353831 4.888190 4.559244 20 C 7.449244 4.123997 2.363966 4.155391 4.699063 21 C 6.043516 3.876933 6.164603 4.230652 1.347521 22 C 1.724527 6.034659 10.201101 5.191392 5.931320 23 C 7.534809 3.602176 1.348582 5.014698 5.039173 24 C 3.998890 7.655287 11.187274 5.226534 6.621379 25 C 7.160917 5.442763 6.710480 4.051059 2.100729 26 C 4.725403 8.746088 12.493090 6.596793 7.747911 27 C 4.999161 8.086066 11.134431 4.941318 6.693643 28 C 6.103102 10.022479 13.600824 7.517478 8.758724 29 C 6.319380 9.450149 12.358989 6.109678 7.837896 30 C 6.796021 10.346630 13.547216 7.314543 8.805671 31 C 8.223778 11.738672 14.809966 8.539309 10.038688 32 H 2.778923 2.343315 6.095197 3.315828 4.137329 33 H 3.343533 3.897809 7.469434 2.611635 2.077579 34 H 3.488950 2.315688 6.363688 3.367870 2.063706 35 H 4.398052 4.966566 6.969409 2.552143 5.231637 36 H 4.790006 3.918263 5.481054 3.125805 5.219332 37 H 3.804207 4.610685 7.098954 3.866376 5.975213 38 H 5.274910 4.630847 6.430749 0.978305 2.459145 39 H 6.525032 4.506972 4.507991 2.342511 3.884445 40 H 6.963075 2.577889 2.617018 5.859824 5.261075 41 H 8.405761 5.207569 2.604228 4.775152 5.491316 42 H 5.950047 3.503091 6.177395 4.903522 2.136057 43 H 2.456567 6.848256 11.161207 6.239124 6.765510 44 H 8.094165 6.446673 7.220735 4.648737 3.142315 45 H 4.454896 8.719106 12.727366 7.094659 7.997353 46 H 4.931439 7.472170 10.216880 4.015148 6.044674 47 H 6.800513 10.877348 14.591451 8.555391 9.661681 48 H 7.142128 9.927445 12.480283 6.259462 8.138647 6 7 8 9 10 6 N 0.000000 7 N 5.097627 0.000000 8 N 6.968892 2.262831 0.000000 9 N 7.635416 10.669344 12.644778 0.000000 10 C 3.246379 3.008848 4.534630 10.413807 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572360 12 C 3.584291 2.447827 3.626014 10.439405 1.555465 13 C 4.696790 3.474488 4.467083 11.868549 1.542536 14 C 3.052336 5.431836 7.083933 10.150249 2.571437 15 C 1.299385 4.923787 6.531614 8.897420 2.578285 16 C 5.542027 4.366602 4.756816 12.965209 2.585050 17 C 5.535398 3.761364 4.791450 12.275866 2.560700 18 C 1.384863 6.018369 7.780206 6.883334 4.473255 19 C 6.877581 5.296710 5.320502 14.269837 3.879487 20 C 6.872973 4.795284 5.347987 13.636256 3.858543 21 C 6.062846 2.209479 1.327390 12.253555 3.631851 22 C 2.320988 6.534466 8.003320 7.794074 4.859467 23 C 7.428685 5.449844 5.573789 14.551594 4.346506 24 C 2.463624 6.712793 8.604536 5.409170 5.578003 25 C 6.407394 1.327100 1.358887 11.690109 4.164523 26 C 3.757581 7.888695 9.665910 4.843262 6.869848 27 C 2.842177 6.508839 8.582879 4.845047 5.636083 28 C 4.894902 8.737346 10.579153 3.518536 7.968326 29 C 4.230360 7.509512 9.595773 3.519805 6.928371 30 C 5.091599 8.574063 10.553447 2.596101 8.001159 31 C 6.489374 9.699667 11.681802 1.164300 9.319497 32 H 3.335306 5.007480 6.147306 10.969320 2.149788 33 H 2.954869 2.747149 4.171039 9.460816 2.167192 34 H 4.071740 3.319042 3.932015 11.129088 2.198841 35 H 2.832326 5.337326 7.227781 9.374552 2.850932 36 H 4.089657 5.568220 7.052709 11.118615 2.786809 37 H 3.282841 6.432808 8.040498 10.195707 3.518797 38 H 3.799960 1.948103 4.086214 9.730975 1.947662 39 H 5.317253 3.601044 5.013440 11.584365 2.724068 40 H 7.604131 6.131064 5.876710 15.103527 4.740567 41 H 7.618973 5.368585 5.931911 14.054400 4.728570 42 H 6.416620 3.239046 2.154324 12.866658 4.036923 43 H 3.364104 7.402387 8.755218 7.763304 5.881864 44 H 7.111772 2.106056 2.154017 11.841008 5.001439 45 H 4.120453 8.304323 9.923891 5.643230 7.163622 46 H 2.461975 5.773081 7.933113 5.662164 4.855694 47 H 5.860668 9.683359 11.446470 3.500691 8.946759 48 H 4.857809 7.640967 9.788921 3.503049 7.250945 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539861 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119456 1.398359 3.839668 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477812 5.949696 4.304652 2.232246 19 C 4.456327 4.424551 2.458199 4.861947 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944438 2.547286 3.671457 6.174206 5.471562 22 C 3.934303 4.637336 6.241534 4.770089 2.452502 23 C 5.093025 5.108994 2.804031 5.205563 6.557885 24 C 4.961155 5.588601 7.084292 5.363756 3.597424 25 C 5.687345 3.497877 4.295853 6.630579 6.185403 26 C 6.196600 6.729426 8.383103 6.643218 4.749298 27 C 5.241688 5.833550 7.097391 5.413668 4.135546 28 C 7.390077 7.853683 9.487273 7.723002 5.998720 29 C 6.606700 7.098289 8.367955 6.690004 5.523997 30 C 7.574011 8.022328 9.488243 7.750614 6.330382 31 C 8.951041 9.343484 10.788608 9.060520 7.743705 32 H 1.093223 2.831824 2.644721 2.154757 2.110833 33 H 2.803313 1.091839 3.480405 4.165791 2.591041 34 H 2.784536 1.089134 2.836566 4.261310 3.154244 35 H 2.175357 4.212509 3.564752 1.090609 2.761864 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170945 4.725008 4.033950 1.093282 2.723053 38 H 3.238607 2.426080 2.755940 3.804942 3.775030 39 H 3.785745 3.891684 2.134470 3.675620 4.984841 40 H 5.163501 5.107406 3.433465 5.634100 6.486129 41 H 5.652866 5.732685 3.432485 5.421225 7.064194 42 H 5.135211 2.885541 3.970459 6.450120 5.657656 43 H 4.968322 5.523151 7.245992 5.806220 3.512097 44 H 6.536760 4.481815 5.098279 7.349940 7.022683 45 H 6.384671 6.909841 8.652140 6.948602 4.881211 46 H 4.589014 5.235426 6.253441 4.655052 3.727486 47 H 8.329435 8.755386 10.470497 8.697255 6.895289 48 H 7.067057 7.524780 8.613773 7.018325 6.152138 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676973 6.869819 0.000000 19 C 1.387683 2.790958 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430286 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043036 22 C 6.700103 7.350908 1.374849 8.051852 8.615002 23 C 2.371367 2.391879 8.694345 1.389682 1.388717 24 C 7.950881 7.849812 1.474354 9.306375 9.220922 25 C 4.969917 4.411343 7.278386 5.654740 5.155468 26 C 9.167188 9.211468 2.517539 10.536245 10.579031 27 C 8.151360 7.631291 2.490723 9.459251 9.007157 28 C 10.363787 10.207254 3.789966 11.726299 11.588812 29 C 9.473516 8.800996 3.772916 10.765028 10.167550 30 C 10.509291 10.031096 4.287255 11.838390 11.409885 31 C 11.856301 11.250291 5.719040 13.171505 12.620144 32 H 2.750378 3.869539 4.322498 3.982234 4.837557 33 H 4.150554 4.513095 3.648249 5.486006 5.770829 34 H 2.900307 4.132957 4.820085 4.177285 5.127375 35 H 4.573737 3.871098 4.127688 5.596059 5.022043 36 H 3.376745 3.034918 5.371948 4.162367 3.877230 37 H 4.553347 4.659778 4.313997 5.517944 5.605482 38 H 4.047754 2.927416 4.968241 5.108907 4.252190 39 H 3.356548 1.083095 6.671483 3.874008 2.149849 40 H 2.155582 3.873889 8.683687 1.082990 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831264 7.128700 4.438573 5.401563 43 H 7.621612 8.392506 2.219209 8.961500 9.642711 44 H 5.860624 4.971401 7.982070 6.445387 5.626076 45 H 9.291708 9.603207 2.749713 10.662060 10.944119 46 H 7.391111 6.673916 2.679393 8.654979 8.038775 47 H 11.294105 11.236354 4.664230 12.664939 12.616411 48 H 9.810406 8.880612 4.639719 11.048477 10.215397 21 22 23 24 25 21 C 0.000000 22 C 6.938440 0.000000 23 C 5.125394 8.896629 0.000000 24 C 7.826159 2.545041 9.850033 0.000000 25 C 2.098229 7.726177 5.711130 7.946351 0.000000 26 C 8.876613 3.036107 11.154863 1.407039 9.068468 27 C 7.970455 3.786799 9.812075 1.406511 7.732441 28 C 9.902335 4.422360 12.261763 2.431940 9.877610 29 C 9.095934 4.971164 11.048893 2.432233 8.661908 30 C 10.008674 5.234673 12.221454 2.813070 9.698582 31 C 11.228038 6.642772 13.494428 4.244871 10.765068 32 H 4.988946 4.227918 4.856504 5.705306 6.083810 33 H 3.207186 3.877880 6.150868 4.662698 3.883663 34 H 2.656019 4.667446 5.117840 6.073786 4.152358 35 H 6.451337 4.888644 5.755909 4.936853 6.578941 36 H 6.207268 5.794784 4.347678 6.428758 6.650268 37 H 7.053626 4.630135 5.960543 5.385047 7.645924 38 H 3.705006 5.724088 5.157438 5.647250 3.173838 39 H 4.724306 7.342586 3.377074 7.482769 4.341582 40 H 5.101154 8.545385 2.165096 10.015470 6.402140 41 H 5.823400 9.489790 2.146708 9.898655 5.620594 42 H 1.080746 7.007609 5.208265 8.218586 3.157078 43 H 7.685761 1.079840 9.869348 2.952369 8.541519 44 H 3.142940 8.543724 6.313404 8.507658 1.081138 45 H 9.042969 2.738531 11.398108 2.167464 9.462273 46 H 7.363758 4.052741 8.909889 2.149940 7.019670 47 H 10.757099 5.080957 13.250837 3.414214 10.792319 48 H 9.409193 5.912275 11.200905 3.414669 8.746060 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794180 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831224 6.159118 8.101282 7.541257 8.419549 33 H 5.749948 4.961784 6.847628 6.198368 7.048177 34 H 7.108327 6.523261 8.323503 7.828385 8.649392 35 H 6.276322 4.732645 7.221648 5.922925 7.076970 36 H 7.725158 6.404201 8.789811 7.649496 8.764001 37 H 6.546816 5.587260 7.651529 6.844931 7.788717 38 H 6.977125 5.289463 7.827005 6.361609 7.565393 39 H 8.873939 7.084983 9.762126 8.162202 9.451973 40 H 11.186210 10.277486 12.425282 11.610775 12.627749 41 H 11.281977 9.555619 12.219875 10.639155 11.934073 42 H 9.201193 8.524815 10.307880 9.707051 10.545496 43 H 2.926159 4.330496 4.265357 5.333111 5.313329 44 H 9.626920 8.143321 10.322658 8.948829 10.016957 45 H 1.084483 3.408625 2.132190 3.878546 3.394300 46 H 3.397587 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365204 3.259985 0.000000 34 H 10.009684 2.627326 1.778499 0.000000 35 H 8.322267 3.063815 4.282746 4.771183 0.000000 36 H 10.047744 2.501521 4.734905 4.552849 1.775546 37 H 9.103230 2.479564 4.867844 4.902584 1.773849 38 H 8.730633 4.050848 2.616162 3.474965 3.507076 39 H 10.602300 4.330198 4.555170 4.593675 3.572347 40 H 13.987707 4.506190 6.160523 4.657182 6.463534 41 H 13.082086 5.816820 6.625799 6.126921 5.584655 42 H 11.811517 4.952614 3.590003 2.557000 6.883575 43 H 6.650961 5.161248 4.727499 5.458240 5.941002 44 H 10.984522 7.016904 4.779901 5.204899 7.179375 45 H 4.589695 6.865051 5.948804 7.127942 6.740750 46 H 4.605093 5.592459 4.482896 6.021908 3.874545 47 H 2.681210 8.978939 7.731449 9.160085 8.241096 48 H 2.681862 8.068055 6.689348 8.349750 6.136865 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838579 0.000000 39 H 3.191717 4.734046 2.439369 0.000000 40 H 4.962358 6.160039 6.086263 4.956909 0.000000 41 H 4.547445 6.313543 4.800142 2.500444 4.304039 42 H 6.468480 7.229112 4.533193 5.382648 4.734287 43 H 6.825681 5.584008 6.724879 8.405603 9.386883 44 H 7.340941 8.396270 3.700804 4.737994 7.227831 45 H 8.034578 6.759008 7.502926 9.377153 11.222982 46 H 5.574821 4.973712 4.384990 6.071012 9.526156 47 H 9.775133 8.565908 8.854775 10.817993 13.325710 48 H 7.894959 7.256672 6.445037 8.135558 11.952556 41 42 43 44 45 41 H 0.000000 42 H 6.271143 0.000000 43 H 10.536411 7.683504 0.000000 44 H 5.906502 4.172844 9.360535 0.000000 45 H 11.717885 9.245201 2.262595 10.102992 0.000000 46 H 8.540565 7.981890 4.803123 7.406926 4.302076 47 H 13.269261 11.115363 4.713019 11.243554 2.454191 48 H 10.583685 10.109870 6.354575 8.913740 4.963048 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691664 0.0621900 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0467176527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1634 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 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 0.000000547 -0.000002601 -0.000001695 2 9 0.000000410 -0.000002183 -0.000000458 3 9 -0.000000114 0.000000460 -0.000000120 4 8 -0.000000178 0.000001122 0.000000369 5 7 -0.000000353 -0.000001117 0.000002591 6 7 -0.000000098 -0.000000144 -0.000000915 7 7 -0.000000349 0.000000311 0.000003075 8 7 -0.000000222 -0.000001130 0.000004146 9 7 -0.000000583 0.000002643 0.000000053 10 6 0.000000058 -0.000000166 0.000000227 11 6 0.000000200 -0.000000257 -0.000001319 12 6 0.000000052 -0.000001256 0.000000943 13 6 0.000000016 0.000000107 0.000000020 14 6 0.000000189 0.000000793 -0.000002312 15 6 0.000000536 -0.000000533 -0.000001644 16 6 0.000000164 -0.000000976 -0.000000196 17 6 -0.000000353 0.000001305 0.000000130 18 6 0.000000300 -0.000000863 -0.000001257 19 6 -0.000000152 -0.000000870 -0.000000607 20 6 -0.000000346 0.000001391 0.000000332 21 6 0.000000022 -0.000001818 0.000003062 22 6 0.000000358 -0.000001918 -0.000001468 23 6 0.000000293 0.000000385 0.000000144 24 6 0.000000063 -0.000000017 -0.000001133 25 6 -0.000000756 0.000000056 0.000004107 26 6 0.000000357 -0.000000555 -0.000001187 27 6 -0.000000084 0.000001360 -0.000000623 28 6 0.000000041 0.000000089 -0.000001077 29 6 -0.000000174 0.000002000 -0.000000131 30 6 -0.000000211 0.000001392 -0.000000486 31 6 0.000000021 0.000002199 -0.000000390 32 1 0.000000386 -0.000001273 -0.000001622 33 1 0.000000004 -0.000001160 0.000001153 34 1 0.000000114 -0.000002185 0.000000784 35 1 0.000000041 0.000001661 -0.000001981 36 1 0.000000145 0.000001084 -0.000002360 37 1 0.000000354 0.000000524 -0.000003311 38 1 -0.000000250 0.000001250 0.000001413 39 1 -0.000000310 0.000002092 0.000000543 40 1 0.000000380 -0.000001715 -0.000000531 41 1 -0.000000363 0.000002369 0.000000487 42 1 -0.000000062 -0.000002699 0.000002904 43 1 0.000000680 -0.000002682 -0.000001722 44 1 -0.000000751 0.000000771 0.000004911 45 1 0.000000367 -0.000001684 -0.000001404 46 1 -0.000000185 0.000001794 -0.000000415 47 1 0.000000216 -0.000000400 -0.000001050 48 1 -0.000000420 0.000003042 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001352 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 0.000000064 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 DE= 3.23D-11 DEPred=-2.75D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00241 0.00316 0.00418 0.00511 Eigenvalues --- 0.00735 0.00964 0.01300 0.01377 0.01474 Eigenvalues --- 0.01746 0.01776 0.01882 0.01998 0.02018 Eigenvalues --- 0.02081 0.02088 0.02106 0.02122 0.02130 Eigenvalues --- 0.02132 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02268 0.02390 Eigenvalues --- 0.02446 0.02532 0.02935 0.03776 0.04643 Eigenvalues --- 0.04807 0.04938 0.05404 0.05512 0.05618 Eigenvalues --- 0.05655 0.05842 0.05880 0.06541 0.07254 Eigenvalues --- 0.08012 0.08267 0.08277 0.09434 0.12421 Eigenvalues --- 0.14014 0.15293 0.15406 0.15968 0.15993 Eigenvalues --- 0.16002 0.16003 0.16006 0.16006 0.16012 Eigenvalues --- 0.16018 0.16081 0.16130 0.16261 0.17133 Eigenvalues --- 0.18055 0.18968 0.19802 0.20577 0.21964 Eigenvalues --- 0.22340 0.22715 0.22996 0.23887 0.23954 Eigenvalues --- 0.24078 0.24490 0.24865 0.24927 0.25001 Eigenvalues --- 0.25250 0.25449 0.25764 0.25989 0.26509 Eigenvalues --- 0.26764 0.27877 0.28579 0.29590 0.30345 Eigenvalues --- 0.31342 0.31680 0.32852 0.34307 0.34427 Eigenvalues --- 0.34551 0.34664 0.34707 0.34832 0.35115 Eigenvalues --- 0.35220 0.35436 0.35471 0.35502 0.35536 Eigenvalues --- 0.35622 0.35673 0.35708 0.35935 0.36085 Eigenvalues --- 0.36142 0.40761 0.40961 0.41241 0.41836 Eigenvalues --- 0.41988 0.42686 0.44006 0.44314 0.44968 Eigenvalues --- 0.45660 0.46133 0.46478 0.46836 0.47140 Eigenvalues --- 0.47193 0.48091 0.48565 0.49501 0.50670 Eigenvalues --- 0.51249 0.53080 0.53749 0.55035 0.59422 Eigenvalues --- 0.62385 0.63265 1.25565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.40972893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43114 0.56886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 -0.00000 0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 -0.00000 -0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 -0.00000 -0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 -0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 0.00000 -0.00000 0.00000 0.00000 2.50785 R13 2.50840 0.00000 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0.00000 -0.00215 D99 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D100 3.13827 -0.00000 -0.00000 0.00000 -0.00000 3.13827 D101 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D102 0.00872 0.00000 0.00001 0.00000 0.00001 0.00873 D103 0.00289 -0.00000 0.00000 -0.00000 0.00000 0.00289 D104 -3.13356 0.00000 0.00001 -0.00000 0.00001 -3.13355 D105 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D106 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D107 -0.00224 -0.00000 -0.00000 0.00000 -0.00000 -0.00224 D108 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D109 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D110 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D111 3.13491 0.00000 -0.00001 0.00000 -0.00001 3.13491 D112 -0.00418 -0.00000 -0.00000 -0.00000 -0.00000 -0.00418 D113 0.00033 0.00000 0.00000 -0.00000 0.00000 0.00033 D114 -3.14031 0.00000 0.00000 -0.00000 0.00000 -3.14031 D115 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00065 -0.00000 0.00000 -0.00000 0.00000 -0.00065 D117 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D119 3.13875 -0.00000 -0.00000 0.00000 -0.00000 3.13875 D120 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D121 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.197781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760206 -1.786982 2.573199 2 9 0 -3.575329 -1.121627 1.750309 3 9 0 -7.052019 -1.123888 -1.407997 4 8 0 -0.882084 0.264050 -1.287074 5 7 0 -2.113389 2.063886 0.703611 6 7 0 1.549351 -1.024319 0.243226 7 7 0 -1.792716 2.767606 -0.418299 8 7 0 -3.440393 3.816832 0.723931 9 7 0 8.659375 1.015520 -1.650499 10 6 0 -1.571357 -0.221112 -0.150473 11 6 0 -0.894226 -1.580159 0.257936 12 6 0 -1.434170 0.809626 1.006347 13 6 0 -3.057847 -0.467769 -0.480511 14 6 0 -0.816759 -2.550794 -0.934976 15 6 0 0.477708 -1.407052 0.870521 16 6 0 -3.986655 -0.901714 0.470497 17 6 0 -3.548478 -0.268646 -1.777102 18 6 0 2.663055 -0.995922 1.065845 19 6 0 -5.327246 -1.129527 0.193766 20 6 0 -4.886522 -0.483616 -2.107288 21 6 0 -3.096502 2.706226 1.364444 22 6 0 2.422521 -1.378198 2.364389 23 6 0 -5.754061 -0.910630 -1.110508 24 6 0 3.957327 -0.572020 0.501144 25 6 0 -2.619569 3.803940 -0.358961 26 6 0 5.141378 -0.598546 1.260801 27 6 0 4.022630 -0.126410 -0.831312 28 6 0 6.349931 -0.191726 0.713632 29 6 0 5.226687 0.282336 -1.389505 30 6 0 6.401927 0.253343 -0.619598 31 6 0 7.646823 0.673585 -1.188533 32 1 0 -1.536114 -2.020297 1.025657 33 1 0 -0.374382 1.022707 1.159827 34 1 0 -1.860935 0.424481 1.931414 35 1 0 -0.164973 -2.148265 -1.711232 36 1 0 -1.808820 -2.720314 -1.360391 37 1 0 -0.415479 -3.513225 -0.606392 38 1 0 -1.064909 1.222673 -1.355623 39 1 0 -2.850976 0.056625 -2.539193 40 1 0 -6.007448 -1.463959 0.967294 41 1 0 -5.254019 -0.326063 -3.114652 42 1 0 -3.517351 2.339197 2.289749 43 1 0 3.111582 -1.439255 3.193559 44 1 0 -2.622608 4.571433 -1.120410 45 1 0 5.125343 -0.943939 2.288688 46 1 0 3.113852 -0.104437 -1.420355 47 1 0 7.255460 -0.217847 1.309681 48 1 0 5.263778 0.625005 -2.417807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462814 0.000000 3 F 8.793207 4.697051 0.000000 4 O 4.669642 4.289448 6.325274 0.000000 5 N 5.155782 3.657914 6.245867 2.952684 0.000000 6 N 2.575496 5.342575 8.758997 3.148586 4.812965 7 N 6.017537 4.796530 6.616910 2.802109 1.362620 8 N 7.243449 5.045794 6.480716 4.817816 2.198676 9 N 9.385655 12.877146 15.858241 9.577904 11.076703 10 C 3.912356 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395462 2.405891 3.868339 12 C 3.743352 2.977881 6.413093 2.421205 1.458134 13 C 5.063892 2.381570 4.152606 2.433115 2.950156 14 C 3.921419 4.106457 6.413913 2.837532 5.065717 15 C 1.767276 4.157235 7.872016 3.049071 4.334634 16 C 5.266664 1.362157 3.602022 3.753188 3.515430 17 C 6.308345 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277079 10.025914 4.437541 5.684017 19 C 6.568944 2.343524 2.353831 4.888190 4.559244 20 C 7.449246 4.123997 2.363965 4.155392 4.699063 21 C 6.043526 3.876934 6.164602 4.230652 1.347521 22 C 1.724527 6.034660 10.201102 5.191395 5.931324 23 C 7.534810 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187273 5.226532 6.621373 25 C 7.160925 5.442766 6.710483 4.051057 2.100729 26 C 4.725403 8.746096 12.493094 6.596805 7.747944 27 C 4.999160 8.086050 11.134424 4.941296 6.693587 28 C 6.103101 10.022484 13.600827 7.517486 8.758748 29 C 6.319379 9.450134 12.358982 6.109658 7.837842 30 C 6.796021 10.346625 13.547215 7.314538 8.805655 31 C 8.223777 11.738666 14.809965 8.539303 10.038670 32 H 2.778923 2.343315 6.095197 3.315828 4.137331 33 H 3.343540 3.897807 7.469434 2.611637 2.077579 34 H 3.488959 2.315685 6.363684 3.367871 2.063706 35 H 4.398049 4.966566 6.969412 2.552141 5.231635 36 H 4.790004 3.918266 5.481056 3.125803 5.219332 37 H 3.804202 4.610686 7.098955 3.866375 5.975213 38 H 5.274913 4.630849 6.430753 0.978305 2.459144 39 H 6.525035 4.506972 4.507991 2.342512 3.884444 40 H 6.963076 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491316 42 H 5.950058 3.503093 6.177391 4.903522 2.136057 43 H 2.456568 6.848257 11.161208 6.239125 6.765512 44 H 8.094172 6.446676 7.220739 4.648736 3.142316 45 H 4.454895 8.719124 12.727373 7.094681 7.997420 46 H 4.931438 7.472143 10.216868 4.015104 6.044577 47 H 6.800513 10.877360 14.591458 8.555407 9.661726 48 H 7.142127 9.927422 12.480272 6.259430 8.138563 6 7 8 9 10 6 N 0.000000 7 N 5.097620 0.000000 8 N 6.968886 2.262831 0.000000 9 N 7.635416 10.669318 12.644749 0.000000 10 C 3.246377 3.008848 4.534630 10.413800 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572359 12 C 3.584287 2.447827 3.626014 10.439391 1.555465 13 C 4.696788 3.474490 4.467083 11.868544 1.542536 14 C 3.052338 5.431835 7.083932 10.150256 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542026 4.366605 4.756817 12.965203 2.585050 17 C 5.535398 3.761366 4.791449 12.275862 2.560701 18 C 1.384862 6.018366 7.780205 6.883334 4.473255 19 C 6.877580 5.296713 5.320504 14.269832 3.879487 20 C 6.872972 4.795286 5.347986 13.636254 3.858543 21 C 6.062841 2.209479 1.327390 12.253531 3.631851 22 C 2.320988 6.534468 8.003324 7.794073 4.859469 23 C 7.428684 5.449847 5.573789 14.551591 4.346506 24 C 2.463624 6.712784 8.604529 5.409170 5.578000 25 C 6.407387 1.327100 1.358887 11.690079 4.164523 26 C 3.757578 7.888727 9.665950 4.843262 6.869859 27 C 2.842179 6.508776 8.582812 4.845047 5.636063 28 C 4.894901 8.737369 10.579182 3.518536 7.968334 29 C 4.230361 7.509450 9.595705 3.519805 6.928353 30 C 5.091599 8.574044 10.553426 2.596101 8.001153 31 C 6.489374 9.699644 11.681776 1.164300 9.319491 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954864 2.747149 4.171039 9.460801 2.167192 34 H 4.071738 3.319042 3.932016 11.129077 2.198840 35 H 2.832326 5.337323 7.227779 9.374559 2.850931 36 H 4.089658 5.568219 7.052709 11.118621 2.786808 37 H 3.282844 6.432807 8.040498 10.195719 3.518796 38 H 3.799953 1.948102 4.086213 9.730959 1.947663 39 H 5.317253 3.601045 5.013438 11.584362 2.724068 40 H 7.604129 6.131067 5.876713 15.103522 4.740567 41 H 7.618974 5.368588 5.931909 14.054399 4.728570 42 H 6.416617 3.239046 2.154324 12.866637 4.036924 43 H 3.364104 7.402387 8.755220 7.763300 5.881865 44 H 7.111764 2.106056 2.154017 11.840974 5.001439 45 H 4.120448 8.304390 9.923973 5.643231 7.163643 46 H 2.461981 5.772969 7.932998 5.662164 4.855657 47 H 5.860665 9.683405 11.446528 3.500692 8.946774 48 H 4.857812 7.640869 9.788813 3.503048 7.250916 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657822 4.951369 18 C 3.694360 4.477812 5.949696 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825550 2.447593 4.712803 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471562 22 C 3.934303 4.637340 6.241536 4.770087 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961154 5.588597 7.084291 5.363756 3.597424 25 C 5.687345 3.497878 4.295854 6.630578 6.185401 26 C 6.196597 6.729452 8.383112 6.643200 4.749296 27 C 5.241691 5.833509 7.097376 5.413693 4.135547 28 C 7.390075 7.853701 9.487279 7.722989 5.998719 29 C 6.606703 7.098251 8.367941 6.690027 5.523997 30 C 7.574011 8.022318 9.488239 7.750618 6.330382 31 C 8.951042 9.343471 10.788603 9.060526 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591039 34 H 2.784536 1.089134 2.836563 4.261310 3.154245 35 H 2.175357 4.212507 3.564753 1.090609 2.761863 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723054 38 H 3.238606 2.426080 2.755943 3.804941 3.775028 39 H 3.785745 3.891684 2.134469 3.675620 4.984841 40 H 5.163500 5.107405 3.433464 5.634102 6.486128 41 H 5.652867 5.732684 3.432485 5.421226 7.064195 42 H 5.135212 2.885541 3.970458 6.450121 5.657658 43 H 4.968323 5.523153 7.245994 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384665 6.909892 8.652156 6.948566 4.881207 46 H 4.589020 5.235352 6.253415 4.655100 3.727489 47 H 8.329432 8.755420 10.470509 8.697232 6.895287 48 H 7.067061 7.524721 8.613752 7.018363 6.152139 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205325 2.430285 0.000000 21 C 3.822138 4.350110 6.853288 4.589086 5.043034 22 C 6.700104 7.350910 1.374849 8.051852 8.615004 23 C 2.371367 2.391879 8.694345 1.389682 1.388717 24 C 7.950879 7.849812 1.474353 9.306373 9.220922 25 C 4.969919 4.411344 7.278383 5.654743 5.155469 26 C 9.167195 9.211475 2.517538 10.536251 10.579037 27 C 8.151347 7.631280 2.490723 9.459240 9.007148 28 C 10.363793 10.207260 3.789965 11.726303 11.588817 29 C 9.473503 8.800985 3.772916 10.765018 10.167542 30 C 10.509287 10.031094 4.287254 11.838387 11.409883 31 C 11.856296 11.250288 5.719040 13.171501 12.620142 32 H 2.750378 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648249 5.486005 5.770829 34 H 2.900303 4.132955 4.820087 4.177281 5.127372 35 H 4.573739 3.871099 4.127686 5.596062 5.022046 36 H 3.376747 3.034918 5.371947 4.162370 3.877231 37 H 4.553348 4.659778 4.313996 5.517945 5.605484 38 H 4.047756 2.927421 4.968237 5.108911 4.252194 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082990 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746121 4.831262 7.128701 4.438571 5.401559 43 H 7.621613 8.392508 2.219208 8.961501 9.642712 44 H 5.860627 4.971403 7.982067 6.445391 5.626078 45 H 9.291723 9.603220 2.749711 10.662072 10.944129 46 H 7.391088 6.673895 2.679394 8.654960 8.038759 47 H 11.294116 11.236364 4.664230 12.664948 12.616420 48 H 9.810386 8.880595 4.639719 11.048460 10.215383 21 22 23 24 25 21 C 0.000000 22 C 6.938445 0.000000 23 C 5.125393 8.896629 0.000000 24 C 7.826154 2.545041 9.850032 0.000000 25 C 2.098229 7.726180 5.711132 7.946343 0.000000 26 C 8.876650 3.036108 11.154868 1.407039 9.068506 27 C 7.970396 3.786797 9.812066 1.406511 7.732372 28 C 9.902362 4.422360 12.261767 2.431939 9.877638 29 C 9.095875 4.971161 11.048884 2.432233 8.661839 30 C 10.008657 5.234672 12.221451 2.813070 9.698560 31 C 11.228017 6.642771 13.494426 4.244871 10.765042 32 H 4.988948 4.227917 4.856504 5.705305 6.083812 33 H 3.207186 3.877883 6.150867 4.662694 3.883663 34 H 2.656019 4.667452 5.117836 6.073784 4.152358 35 H 6.451335 4.888642 5.755911 4.936852 6.578938 36 H 6.207268 5.794783 4.347680 6.428758 6.650268 37 H 7.053626 4.630132 5.960544 5.385049 7.645923 38 H 3.705005 5.724088 5.157442 5.647243 3.173837 39 H 4.724304 7.342588 3.377074 7.482769 4.341582 40 H 5.101154 8.545385 2.165096 10.015467 6.402143 41 H 5.823398 9.489792 2.146708 9.898655 5.620595 42 H 1.080747 7.007615 5.208262 8.218583 3.157079 43 H 7.685764 1.079840 9.869349 2.952368 8.541520 44 H 3.142940 8.543726 6.313407 8.507649 1.081138 45 H 9.043046 2.738533 11.398117 2.167463 9.462350 46 H 7.363656 4.052739 8.909873 2.149940 7.019551 47 H 10.757152 5.080957 13.250845 3.414214 10.792374 48 H 9.409101 5.912273 11.200892 3.414669 8.745949 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728589 2.459456 2.459781 1.431801 32 H 6.831220 6.159122 8.101280 7.541260 8.419549 33 H 5.749979 4.961735 6.847650 6.198323 7.048166 34 H 7.108353 6.523226 8.323522 7.828352 8.649384 35 H 6.276302 4.732672 7.221633 5.922950 7.076974 36 H 7.725141 6.404223 8.789798 7.649517 8.764005 37 H 6.546787 5.587300 7.651509 6.844968 7.788725 38 H 6.977141 5.289421 7.827016 6.361569 7.565380 39 H 8.873946 7.084971 9.762132 8.162191 9.451971 40 H 11.186215 10.277475 12.425286 11.610764 12.627746 41 H 11.281982 9.555613 12.219880 10.639149 11.934073 42 H 9.201231 8.524761 10.307908 9.706997 10.545482 43 H 2.926160 4.330491 4.265357 5.333106 5.313325 44 H 9.626958 8.143248 10.322686 8.948754 10.016934 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397587 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365190 3.259984 0.000000 34 H 10.009675 2.627327 1.778500 0.000000 35 H 8.322272 3.063815 4.282744 4.771182 0.000000 36 H 10.047750 2.501522 4.734904 4.552849 1.775546 37 H 9.103240 2.479564 4.867843 4.902584 1.773849 38 H 8.730618 4.050849 2.616162 3.474964 3.507074 39 H 10.602297 4.330198 4.555171 4.593673 3.572348 40 H 13.987702 4.506190 6.160521 4.657178 6.463536 41 H 13.082086 5.816821 6.625800 6.126918 5.584657 42 H 11.811499 4.952617 3.590004 2.557001 6.883575 43 H 6.650957 5.161249 4.727500 5.458245 5.941000 44 H 10.984493 7.016906 4.779902 5.204900 7.179372 45 H 4.589696 6.865043 5.948865 7.127994 6.740713 46 H 4.605093 5.592466 4.482808 6.021845 3.874602 47 H 2.681210 8.978935 7.731488 9.160119 8.241071 48 H 2.681862 8.068060 6.689280 8.349698 6.136906 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012551 4.838577 0.000000 39 H 3.191716 4.734046 2.439374 0.000000 40 H 4.962361 6.160040 6.086266 4.956909 0.000000 41 H 4.547446 6.313544 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533192 5.382646 4.734286 43 H 6.825681 5.584007 6.724878 8.405605 9.386883 44 H 7.340940 8.396268 3.700803 4.737994 7.227835 45 H 8.034545 6.758952 7.502961 9.377165 11.222992 46 H 5.574864 4.973786 4.384912 6.070990 9.526137 47 H 9.775111 8.565872 8.854799 10.818004 13.325718 48 H 7.894994 7.256730 6.444976 8.135540 11.952540 41 42 43 44 45 41 H 0.000000 42 H 6.271139 0.000000 43 H 10.536413 7.683510 0.000000 44 H 5.906504 4.172844 9.360536 0.000000 45 H 11.717893 9.245278 2.262602 10.103070 0.000000 46 H 8.540553 7.981797 4.803118 7.406802 4.302076 47 H 13.269269 11.115416 4.713020 11.243610 2.454192 48 H 10.583675 10.109785 6.354569 8.913619 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691664 0.0621901 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0470044562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1648 1447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2408 726. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 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 0.000000551 -0.000002435 -0.000001765 2 9 0.000000375 -0.000002177 -0.000000528 3 9 -0.000000050 0.000000474 -0.000000086 4 8 -0.000000230 0.000001153 0.000000470 5 7 -0.000000288 -0.000000860 0.000002404 6 7 0.000000060 -0.000000096 -0.000001108 7 7 -0.000000382 0.000000160 0.000003013 8 7 -0.000000487 -0.000001188 0.000004433 9 7 -0.000000394 0.000002682 -0.000000033 10 6 -0.000000005 -0.000000050 0.000000070 11 6 0.000000244 -0.000000395 -0.000001344 12 6 0.000000014 -0.000001198 0.000001073 13 6 -0.000000005 0.000000075 0.000000050 14 6 0.000000192 0.000000811 -0.000002305 15 6 0.000000338 -0.000000775 -0.000001383 16 6 0.000000175 -0.000000969 -0.000000295 17 6 -0.000000205 0.000001281 0.000000298 18 6 0.000000241 -0.000000703 -0.000001262 19 6 0.000000144 -0.000000879 -0.000000330 20 6 -0.000000221 0.000001436 0.000000255 21 6 -0.000000140 -0.000001783 0.000003165 22 6 0.000000463 -0.000002043 -0.000001521 23 6 -0.000000044 0.000000344 -0.000000031 24 6 0.000000151 0.000000009 -0.000000980 25 6 -0.000000424 -0.000000068 0.000004070 26 6 0.000000231 -0.000000595 -0.000001140 27 6 -0.000000109 0.000001304 -0.000000582 28 6 0.000000105 0.000000094 -0.000000894 29 6 -0.000000236 0.000002006 -0.000000345 30 6 -0.000000158 0.000001404 -0.000000505 31 6 -0.000000157 0.000002157 -0.000000293 32 1 0.000000379 -0.000001217 -0.000001685 33 1 0.000000004 -0.000001194 0.000001142 34 1 0.000000192 -0.000002135 0.000000745 35 1 0.000000027 0.000001635 -0.000001980 36 1 0.000000163 0.000001092 -0.000002334 37 1 0.000000354 0.000000533 -0.000003299 38 1 -0.000000333 0.000001169 0.000001425 39 1 -0.000000352 0.000002113 0.000000521 40 1 0.000000307 -0.000001721 -0.000000555 41 1 -0.000000377 0.000002374 0.000000459 42 1 0.000000006 -0.000002681 0.000002808 43 1 0.000000601 -0.000002745 -0.000001719 44 1 -0.000000745 0.000000786 0.000004892 45 1 0.000000411 -0.000001603 -0.000001513 46 1 -0.000000187 0.000001773 -0.000000422 47 1 0.000000202 -0.000000375 -0.000001069 48 1 -0.000000404 0.000003022 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004892 RMS 0.000001348 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 0.000000019 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 DE= -4.14D-11 DEPred=-3.20D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00080 0.00240 0.00351 0.00396 0.00510 Eigenvalues --- 0.00738 0.00963 0.01304 0.01375 0.01471 Eigenvalues --- 0.01746 0.01781 0.01880 0.01998 0.02018 Eigenvalues --- 0.02081 0.02088 0.02106 0.02122 0.02130 Eigenvalues --- 0.02131 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02391 Eigenvalues --- 0.02446 0.02518 0.02938 0.03773 0.04662 Eigenvalues --- 0.04814 0.04940 0.05384 0.05513 0.05609 Eigenvalues --- 0.05625 0.05835 0.05873 0.06543 0.07245 Eigenvalues --- 0.07983 0.08272 0.08283 0.09439 0.12419 Eigenvalues --- 0.14118 0.15270 0.15309 0.15966 0.15994 Eigenvalues --- 0.16002 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16025 0.16078 0.16133 0.16258 0.17121 Eigenvalues --- 0.18078 0.18891 0.19904 0.20478 0.21968 Eigenvalues --- 0.22330 0.22713 0.22997 0.23890 0.23940 Eigenvalues --- 0.24078 0.24490 0.24864 0.24931 0.25003 Eigenvalues --- 0.25247 0.25434 0.25764 0.25994 0.26505 Eigenvalues --- 0.26813 0.27845 0.28545 0.29479 0.30501 Eigenvalues --- 0.31340 0.31676 0.32595 0.34270 0.34427 Eigenvalues --- 0.34552 0.34652 0.34712 0.34833 0.35120 Eigenvalues --- 0.35193 0.35436 0.35471 0.35494 0.35536 Eigenvalues --- 0.35624 0.35677 0.35712 0.35937 0.36085 Eigenvalues --- 0.36121 0.40761 0.40896 0.41234 0.41839 Eigenvalues --- 0.41991 0.42652 0.43962 0.44316 0.44970 Eigenvalues --- 0.45679 0.46138 0.46480 0.46824 0.47156 Eigenvalues --- 0.47181 0.48007 0.48546 0.49555 0.50688 Eigenvalues --- 0.51251 0.53094 0.53701 0.55013 0.59484 Eigenvalues --- 0.62256 0.63162 1.25546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.34647137D-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: 0.84170 0.15830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 -0.00000 0.00000 -0.00000 3.33967 R2 3.25888 -0.00000 -0.00000 0.00000 -0.00000 3.25888 R3 2.57410 0.00000 -0.00000 0.00000 0.00000 2.57410 R4 2.54845 -0.00000 -0.00000 0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 -0.00000 0.00000 -0.00000 2.67404 R6 1.84873 -0.00000 -0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 -0.00000 0.00000 -0.00000 2.57498 R8 2.75547 0.00000 -0.00000 0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 -0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 -0.00000 -0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 -0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 -0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 -0.00000 -0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 0.00000 -0.00000 0.00000 0.00000 2.06589 R22 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 -0.00000 -0.00000 0.00000 -0.00000 2.05817 R24 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 -0.00000 -0.00000 0.00000 0.00000 2.64664 R26 2.06095 -0.00000 0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 -0.00000 -0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 -0.00000 0.00000 -0.00000 2.62234 R30 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 0.00000 0.00000 0.00000 0.00000 2.59809 R33 2.78612 0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 -0.00000 0.00000 -0.00000 -0.00000 2.62612 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 0.00000 0.00000 -0.00000 0.00000 2.62429 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65892 0.00000 0.00000 0.00000 0.00000 2.65892 R41 2.65792 0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R43 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R44 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 0.00000 0.00000 2.62421 R46 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 0.00000 -0.00000 0.00000 0.00000 2.70571 A1 1.55726 0.00000 0.00000 0.00000 0.00000 1.55726 A2 1.87676 0.00000 -0.00000 0.00000 0.00000 1.87676 A3 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A4 1.90635 0.00000 0.00000 0.00000 0.00000 1.90635 A5 2.27583 -0.00000 -0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 0.00000 -0.00000 0.00000 -0.00000 1.96332 A7 1.79246 -0.00000 -0.00000 -0.00000 -0.00000 1.79246 A8 1.79271 -0.00000 -0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A10 1.90415 0.00000 -0.00000 0.00000 0.00000 1.90415 A11 1.93090 -0.00000 -0.00000 0.00000 0.00000 1.93090 A12 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A13 1.90960 0.00000 -0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94472 0.00000 0.00000 -0.00000 0.00000 1.94472 A16 1.97895 -0.00000 0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 -0.00000 -0.00000 0.00000 -0.00000 1.85203 A18 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A19 1.89630 -0.00000 -0.00000 0.00000 -0.00000 1.89630 A20 1.86947 0.00000 0.00000 -0.00000 0.00000 1.86947 A21 1.95467 0.00000 -0.00000 -0.00000 -0.00000 1.95467 A22 1.88962 -0.00000 0.00000 -0.00000 0.00000 1.88962 A23 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A24 1.89597 -0.00000 -0.00000 0.00000 -0.00000 1.89597 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90705 0.00000 -0.00000 0.00000 -0.00000 1.90705 A27 2.14622 -0.00000 0.00000 -0.00000 -0.00000 2.14622 A28 2.10939 0.00000 -0.00000 0.00000 0.00000 2.10939 A29 2.02756 0.00000 -0.00000 0.00000 -0.00000 2.02756 A30 1.92710 0.00000 0.00000 -0.00000 0.00000 1.92710 A31 1.93236 0.00000 -0.00000 0.00000 -0.00000 1.93236 A32 1.91828 0.00000 -0.00000 0.00000 0.00000 1.91828 A33 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A34 1.89597 -0.00000 -0.00000 -0.00000 -0.00000 1.89597 A35 1.88987 -0.00000 -0.00000 -0.00000 -0.00000 1.88987 A36 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10671 -0.00000 0.00000 -0.00000 0.00000 2.10671 A38 2.19728 -0.00000 -0.00000 -0.00000 -0.00000 2.19728 A39 2.08117 -0.00000 -0.00000 -0.00000 -0.00000 2.08117 A40 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 A41 2.16156 0.00000 0.00000 0.00000 0.00000 2.16156 A42 2.13328 -0.00000 0.00000 -0.00000 -0.00000 2.13328 A43 2.05839 0.00000 0.00000 -0.00000 0.00000 2.05839 A44 2.09150 0.00000 -0.00000 0.00000 -0.00000 2.09150 A45 1.99834 -0.00000 -0.00000 0.00000 -0.00000 1.99834 A46 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A47 2.20842 -0.00000 0.00000 -0.00000 0.00000 2.20842 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11183 -0.00000 0.00000 -0.00000 0.00000 2.11183 A50 2.12480 0.00000 -0.00000 0.00000 -0.00000 2.12480 A51 2.06774 -0.00000 0.00000 0.00000 0.00000 2.06774 A52 2.12103 -0.00000 -0.00000 -0.00000 -0.00000 2.12103 A53 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A54 1.92966 -0.00000 -0.00000 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2.07446 -0.00000 -0.00000 0.00000 -0.00000 2.07446 A74 2.09772 -0.00000 -0.00000 0.00000 -0.00000 2.09772 A75 2.09295 -0.00000 0.00000 0.00000 0.00000 2.09295 A76 2.09842 0.00000 -0.00000 -0.00000 -0.00000 2.09842 A77 2.09182 -0.00000 -0.00000 -0.00000 -0.00000 2.09182 A78 2.09305 -0.00000 -0.00000 0.00000 -0.00000 2.09305 A79 2.09876 0.00000 0.00000 -0.00000 0.00000 2.09876 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.08856 0.00000 -0.00000 -0.00000 -0.00000 2.08856 A82 2.09632 -0.00000 -0.00000 0.00000 -0.00000 2.09632 A83 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A84 3.14103 -0.00000 -0.00000 0.00000 0.00000 3.14103 A85 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D1 0.00650 0.00000 -0.00000 0.00000 0.00000 0.00650 D2 3.11339 0.00000 0.00000 0.00000 0.00000 3.11339 D3 -0.00353 -0.00000 0.00000 -0.00000 0.00000 -0.00353 D4 3.13521 -0.00000 0.00000 -0.00000 0.00000 3.13522 D5 -2.79442 0.00000 -0.00000 0.00000 -0.00000 -2.79442 D6 -0.71685 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.390210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760206 -1.786979 2.573198 2 9 0 -3.575329 -1.121629 1.750307 3 9 0 -7.052018 -1.123889 -1.408001 4 8 0 -0.882084 0.264054 -1.287072 5 7 0 -2.113392 2.063885 0.703615 6 7 0 1.549352 -1.024318 0.243225 7 7 0 -1.792721 2.767608 -0.418294 8 7 0 -3.440398 3.816830 0.723939 9 7 0 8.659379 1.015510 -1.650502 10 6 0 -1.571358 -0.221110 -0.150472 11 6 0 -0.894225 -1.580157 0.257934 12 6 0 -1.434172 0.809626 1.006349 13 6 0 -3.057847 -0.467768 -0.480511 14 6 0 -0.816758 -2.550791 -0.934979 15 6 0 0.477709 -1.407050 0.870520 16 6 0 -3.986655 -0.901715 0.470495 17 6 0 -3.548477 -0.268644 -1.777102 18 6 0 2.663056 -0.995920 1.065844 19 6 0 -5.327246 -1.129529 0.193763 20 6 0 -4.886521 -0.483614 -2.107290 21 6 0 -3.096505 2.706223 1.364450 22 6 0 2.422520 -1.378195 2.364389 23 6 0 -5.754060 -0.910630 -1.110511 24 6 0 3.957328 -0.572020 0.501144 25 6 0 -2.619575 3.803940 -0.358953 26 6 0 5.141376 -0.598533 1.260805 27 6 0 4.022634 -0.126423 -0.831317 28 6 0 6.349930 -0.191716 0.713635 29 6 0 5.226692 0.282320 -1.389511 30 6 0 6.401930 0.253338 -0.619600 31 6 0 7.646826 0.673577 -1.188535 32 1 0 -1.536113 -2.020296 1.025655 33 1 0 -0.374383 1.022708 1.159830 34 1 0 -1.860936 0.424479 1.931416 35 1 0 -0.164972 -2.148261 -1.711234 36 1 0 -1.808819 -2.720311 -1.360393 37 1 0 -0.415477 -3.513222 -0.606396 38 1 0 -1.064910 1.222677 -1.355620 39 1 0 -2.850975 0.056629 -2.539193 40 1 0 -6.007448 -1.463962 0.967291 41 1 0 -5.254018 -0.326060 -3.114654 42 1 0 -3.517354 2.339193 2.289754 43 1 0 3.111581 -1.439252 3.193559 44 1 0 -2.622615 4.571434 -1.120402 45 1 0 5.125340 -0.943915 2.288695 46 1 0 3.113858 -0.104460 -1.420363 47 1 0 7.255457 -0.217828 1.309688 48 1 0 5.263784 0.624978 -2.417817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462813 0.000000 3 F 8.793207 4.697051 0.000000 4 O 4.669641 4.289448 6.325274 0.000000 5 N 5.155779 3.657913 6.245867 2.952684 0.000000 6 N 2.575495 5.342576 8.758997 3.148587 4.812968 7 N 6.017534 4.796529 6.616908 2.802109 1.362620 8 N 7.243446 5.045792 6.480716 4.817816 2.198676 9 N 9.385655 12.877148 15.858242 9.577906 11.076712 10 C 3.912354 2.905133 5.695088 1.415041 2.498893 11 C 2.853132 3.102538 6.395462 2.405891 3.868339 12 C 3.743350 2.977881 6.413093 2.421205 1.458134 13 C 5.063891 2.381570 4.152606 2.433115 2.950156 14 C 3.921420 4.106456 6.413912 2.837533 5.065717 15 C 1.767276 4.157235 7.872015 3.049071 4.334634 16 C 5.266663 1.362157 3.602022 3.753188 3.515429 17 C 6.308344 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277080 10.025914 4.437541 5.684019 19 C 6.568944 2.343524 2.353831 4.888190 4.559243 20 C 7.449246 4.123997 2.363965 4.155392 4.699062 21 C 6.043522 3.876933 6.164602 4.230652 1.347521 22 C 1.724527 6.034660 10.201102 5.191394 5.931323 23 C 7.534810 3.602176 1.348583 5.014699 5.039172 24 C 3.998890 7.655285 11.187273 5.226533 6.621377 25 C 7.160922 5.442764 6.710481 4.051058 2.100729 26 C 4.725403 8.746096 12.493094 6.596803 7.747942 27 C 4.999161 8.086053 11.134425 4.941300 6.693600 28 C 6.103102 10.022484 13.600827 7.517485 8.758747 29 C 6.319379 9.450137 12.358984 6.109662 7.837855 30 C 6.796021 10.346626 13.547215 7.314540 8.805662 31 C 8.223777 11.738668 14.809965 8.539305 10.038678 32 H 2.778923 2.343315 6.095197 3.315828 4.137330 33 H 3.343538 3.897807 7.469434 2.611637 2.077579 34 H 3.488956 2.315684 6.363685 3.367871 2.063706 35 H 4.398050 4.966566 6.969411 2.552142 5.231635 36 H 4.790005 3.918265 5.481055 3.125804 5.219332 37 H 3.804204 4.610686 7.098954 3.866375 5.975213 38 H 5.274911 4.630849 6.430753 0.978305 2.459145 39 H 6.525034 4.506972 4.507991 2.342512 3.884445 40 H 6.963075 2.577889 2.617019 5.859825 5.261074 41 H 8.405762 5.207569 2.604227 4.775154 5.491315 42 H 5.950054 3.503092 6.177392 4.903522 2.136057 43 H 2.456568 6.848257 11.161208 6.239124 6.765511 44 H 8.094169 6.446674 7.220736 4.648736 3.142316 45 H 4.454895 8.719121 12.727372 7.094677 7.997411 46 H 4.931438 7.472149 10.216870 4.015112 6.044597 47 H 6.800513 10.877358 14.591457 8.555405 9.661722 48 H 7.142127 9.927427 12.480275 6.259437 8.138582 6 7 8 9 10 6 N 0.000000 7 N 5.097623 0.000000 8 N 6.968889 2.262831 0.000000 9 N 7.635417 10.669328 12.644760 0.000000 10 C 3.246378 3.008847 4.534630 10.413803 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572360 12 C 3.584289 2.447827 3.626014 10.439397 1.555465 13 C 4.696789 3.474489 4.467083 11.868546 1.542536 14 C 3.052337 5.431835 7.083932 10.150253 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542026 4.366603 4.756816 12.965205 2.585050 17 C 5.535398 3.761365 4.791449 12.275864 2.560701 18 C 1.384863 6.018368 7.780207 6.883334 4.473255 19 C 6.877580 5.296712 5.320503 14.269834 3.879487 20 C 6.872972 4.795285 5.347986 13.636255 3.858543 21 C 6.062844 2.209479 1.327390 12.253541 3.631851 22 C 2.320989 6.534467 8.003323 7.794073 4.859469 23 C 7.428684 5.449845 5.573789 14.551592 4.346506 24 C 2.463624 6.712789 8.604533 5.409170 5.578001 25 C 6.407390 1.327100 1.358887 11.690091 4.164523 26 C 3.757579 7.888725 9.665946 4.843262 6.869858 27 C 2.842179 6.508791 8.582827 4.845047 5.636068 28 C 4.894901 8.737369 10.579181 3.518536 7.968333 29 C 4.230361 7.509465 9.595722 3.519805 6.928357 30 C 5.091599 8.574052 10.553435 2.596101 8.001156 31 C 6.489374 9.699654 11.681787 1.164300 9.319493 32 H 3.335306 5.007480 6.147307 10.969321 2.149788 33 H 2.954867 2.747149 4.171039 9.460807 2.167192 34 H 4.071740 3.319042 3.932015 11.129082 2.198840 35 H 2.832325 5.337324 7.227779 9.374556 2.850931 36 H 4.089657 5.568219 7.052709 11.118619 2.786809 37 H 3.282842 6.432807 8.040498 10.195714 3.518796 38 H 3.799955 1.948102 4.086214 9.730964 1.947663 39 H 5.317253 3.601045 5.013439 11.584363 2.724068 40 H 7.604129 6.131065 5.876711 15.103524 4.740567 41 H 7.618974 5.368586 5.931910 14.054400 4.728570 42 H 6.416619 3.239046 2.154324 12.866646 4.036924 43 H 3.364104 7.402387 8.755219 7.763301 5.881864 44 H 7.111768 2.106056 2.154017 11.840988 5.001438 45 H 4.120449 8.304382 9.923962 5.643231 7.163640 46 H 2.461980 5.772992 7.933021 5.662164 4.855664 47 H 5.860666 9.683402 11.446523 3.500692 8.946772 48 H 4.857811 7.640891 9.788838 3.503049 7.250923 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657822 4.951368 18 C 3.694360 4.477813 5.949696 4.304651 2.232245 19 C 4.456327 4.424550 2.458199 4.861948 5.850856 20 C 4.768136 4.825550 2.447593 4.712803 6.204438 21 C 4.944438 2.547286 3.671457 6.174206 5.471562 22 C 3.934303 4.637339 6.241535 4.770087 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588600 7.084292 5.363756 3.597424 25 C 5.687344 3.497878 4.295853 6.630578 6.185402 26 C 6.196597 6.729450 8.383111 6.643202 4.749296 27 C 5.241690 5.833519 7.097380 5.413688 4.135547 28 C 7.390075 7.853700 9.487279 7.722990 5.998719 29 C 6.606703 7.098260 8.367944 6.690022 5.523997 30 C 7.574011 8.022322 9.488241 7.750616 6.330382 31 C 8.951042 9.343477 10.788605 9.060524 7.743705 32 H 1.093223 2.831824 2.644722 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784535 1.089134 2.836564 4.261310 3.154245 35 H 2.175357 4.212508 3.564752 1.090609 2.761863 36 H 2.180692 4.266413 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723054 38 H 3.238606 2.426080 2.755942 3.804941 3.775028 39 H 3.785745 3.891684 2.134469 3.675620 4.984841 40 H 5.163500 5.107404 3.433464 5.634101 6.486128 41 H 5.652867 5.732684 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970459 6.450121 5.657658 43 H 4.968322 5.523152 7.245993 5.806220 3.512098 44 H 6.536759 4.481815 5.098279 7.349939 7.022682 45 H 6.384666 6.909885 8.652154 6.948572 4.881208 46 H 4.589019 5.235367 6.253420 4.655091 3.727488 47 H 8.329433 8.755417 10.470507 8.697235 6.895287 48 H 7.067061 7.524734 8.613756 7.018355 6.152139 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205325 2.430285 0.000000 21 C 3.822138 4.350110 6.853289 4.589085 5.043035 22 C 6.700104 7.350909 1.374849 8.051852 8.615003 23 C 2.371367 2.391879 8.694345 1.389682 1.388717 24 C 7.950880 7.849812 1.474353 9.306374 9.220922 25 C 4.969918 4.411343 7.278385 5.654741 5.155468 26 C 9.167195 9.211474 2.517538 10.536251 10.579036 27 C 8.151350 7.631282 2.490723 9.459242 9.007150 28 C 10.363792 10.207260 3.789965 11.726303 11.588816 29 C 9.473506 8.800987 3.772916 10.765020 10.167544 30 C 10.509288 10.031095 4.287254 11.838388 11.409884 31 C 11.856298 11.250289 5.719040 13.171502 12.620143 32 H 2.750378 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648250 5.486005 5.770829 34 H 2.900303 4.132956 4.820088 4.177282 5.127372 35 H 4.573738 3.871099 4.127686 5.596061 5.022045 36 H 3.376746 3.034918 5.371947 4.162369 3.877231 37 H 4.553347 4.659778 4.313996 5.517944 5.605483 38 H 4.047756 2.927421 4.968238 5.108910 4.252194 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746122 4.831263 7.128702 4.438572 5.401561 43 H 7.621612 8.392507 2.219209 8.961501 9.642712 44 H 5.860625 4.971401 7.982069 6.445389 5.626077 45 H 9.291721 9.603218 2.749711 10.662070 10.944127 46 H 7.391092 6.673899 2.679394 8.654964 8.038762 47 H 11.294115 11.236363 4.664230 12.664947 12.616419 48 H 9.810390 8.880598 4.639719 11.048464 10.215386 21 22 23 24 25 21 C 0.000000 22 C 6.938443 0.000000 23 C 5.125393 8.896629 0.000000 24 C 7.826157 2.545041 9.850032 0.000000 25 C 2.098229 7.726179 5.711131 7.946347 0.000000 26 C 8.876647 3.036107 11.154868 1.407039 9.068503 27 C 7.970409 3.786797 9.812068 1.406511 7.732388 28 C 9.902361 4.422360 12.261766 2.431939 9.877638 29 C 9.095890 4.971162 11.048886 2.432233 8.661856 30 C 10.008665 5.234672 12.221452 2.813070 9.698569 31 C 11.228025 6.642771 13.494427 4.244871 10.765053 32 H 4.988947 4.227917 4.856504 5.705305 6.083811 33 H 3.207186 3.877882 6.150867 4.662697 3.883663 34 H 2.656019 4.667451 5.117836 6.073786 4.152358 35 H 6.451336 4.888642 5.755910 4.936852 6.578938 36 H 6.207268 5.794783 4.347679 6.428757 6.650267 37 H 7.053626 4.630133 5.960543 5.385047 7.645923 38 H 3.705006 5.724087 5.157442 5.647245 3.173838 39 H 4.724306 7.342588 3.377074 7.482769 4.341582 40 H 5.101153 8.545385 2.165096 10.015468 6.402141 41 H 5.823399 9.489791 2.146708 9.898655 5.620594 42 H 1.080746 7.007614 5.208263 8.218586 3.157079 43 H 7.685763 1.079840 9.869349 2.952368 8.541520 44 H 3.142940 8.543726 6.313405 8.507654 1.081138 45 H 9.043035 2.738533 11.398116 2.167464 9.462340 46 H 7.363677 4.052740 8.909876 2.149940 7.019575 47 H 10.757147 5.080957 13.250844 3.414214 10.792369 48 H 9.409121 5.912273 11.200894 3.414669 8.745974 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728589 2.459456 2.459781 1.431802 32 H 6.831221 6.159121 8.101280 7.541260 8.419549 33 H 5.749976 4.961747 6.847650 6.198335 7.048171 34 H 7.108351 6.523234 8.323521 7.828360 8.649388 35 H 6.276305 4.732666 7.221635 5.922944 7.076973 36 H 7.725143 6.404219 8.789799 7.649513 8.764003 37 H 6.546791 5.587292 7.651511 6.844960 7.788722 38 H 6.977139 5.289430 7.827015 6.361578 7.565384 39 H 8.873945 7.084974 9.762132 8.162194 9.451972 40 H 11.186215 10.277478 12.425286 11.610767 12.627747 41 H 11.281981 9.555614 12.219879 10.639150 11.934073 42 H 9.201227 8.524774 10.307907 9.707010 10.545488 43 H 2.926160 4.330492 4.265357 5.333107 5.313326 44 H 9.626956 8.143266 10.322687 8.948773 10.016944 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397587 1.083204 3.877334 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365197 3.259984 0.000000 34 H 10.009680 2.627326 1.778500 0.000000 35 H 8.322270 3.063815 4.282745 4.771183 0.000000 36 H 10.047748 2.501522 4.734905 4.552848 1.775546 37 H 9.103236 2.479564 4.867844 4.902584 1.773849 38 H 8.730623 4.050849 2.616162 3.474965 3.507074 39 H 10.602298 4.330198 4.555171 4.593673 3.572347 40 H 13.987704 4.506190 6.160521 4.657178 6.463535 41 H 13.082086 5.816821 6.625800 6.126919 5.584656 42 H 11.811507 4.952616 3.590003 2.557001 6.883575 43 H 6.650958 5.161248 4.727500 5.458244 5.941001 44 H 10.984505 7.016905 4.779902 5.204900 7.179373 45 H 4.589696 6.865044 5.948857 7.127987 6.740718 46 H 4.605093 5.592465 4.482827 6.021858 3.874591 47 H 2.681210 8.978935 7.731485 9.160116 8.241075 48 H 2.681862 8.068059 6.689296 8.349710 6.136897 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191716 4.734046 2.439373 0.000000 40 H 4.962359 6.160039 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800147 2.500444 4.304039 42 H 6.468481 7.229113 4.533193 5.382647 4.734286 43 H 6.825682 5.584008 6.724877 8.405604 9.386883 44 H 7.340940 8.396269 3.700804 4.737994 7.227833 45 H 8.034549 6.758960 7.502956 9.377163 11.222991 46 H 5.574856 4.973772 4.384927 6.070994 9.526141 47 H 9.775114 8.565876 8.854797 10.818003 13.325717 48 H 7.894987 7.256718 6.444988 8.135544 11.952544 41 42 43 44 45 41 H 0.000000 42 H 6.271140 0.000000 43 H 10.536413 7.683508 0.000000 44 H 5.906503 4.172844 9.360535 0.000000 45 H 11.717892 9.245266 2.262600 10.103060 0.000000 46 H 8.540555 7.981816 4.803119 7.406827 4.302076 47 H 13.269268 11.115410 4.713020 11.243606 2.454192 48 H 10.583677 10.109804 6.354570 8.913647 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691664 0.0621900 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0469246207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2141 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1078. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 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 0.000000549 -0.000002438 -0.000001755 2 9 0.000000351 -0.000002183 -0.000000531 3 9 -0.000000065 0.000000473 -0.000000090 4 8 -0.000000212 0.000001128 0.000000462 5 7 -0.000000190 -0.000000973 0.000002414 6 7 0.000000111 -0.000000064 -0.000001100 7 7 -0.000000447 0.000000181 0.000003070 8 7 -0.000000437 -0.000001128 0.000004305 9 7 -0.000000330 0.000002713 -0.000000061 10 6 -0.000000010 -0.000000060 0.000000104 11 6 0.000000227 -0.000000378 -0.000001339 12 6 0.000000024 -0.000001177 0.000001063 13 6 -0.000000017 0.000000072 0.000000023 14 6 0.000000192 0.000000806 -0.000002304 15 6 0.000000307 -0.000000796 -0.000001380 16 6 0.000000170 -0.000000976 -0.000000277 17 6 -0.000000216 0.000001279 0.000000289 18 6 0.000000268 -0.000000724 -0.000001235 19 6 0.000000142 -0.000000877 -0.000000324 20 6 -0.000000225 0.000001433 0.000000259 21 6 -0.000000119 -0.000001781 0.000003114 22 6 0.000000460 -0.000002027 -0.000001556 23 6 -0.000000018 0.000000348 -0.000000034 24 6 0.000000128 -0.000000003 -0.000001003 25 6 -0.000000501 0.000000008 0.000004111 26 6 0.000000282 -0.000000594 -0.000001165 27 6 -0.000000086 0.000001335 -0.000000591 28 6 0.000000114 0.000000113 -0.000001015 29 6 -0.000000145 0.000002018 -0.000000262 30 6 -0.000000096 0.000001419 -0.000000521 31 6 -0.000000404 0.000002068 -0.000000184 32 1 0.000000387 -0.000001214 -0.000001691 33 1 0.000000011 -0.000001193 0.000001148 34 1 0.000000194 -0.000002141 0.000000743 35 1 0.000000037 0.000001642 -0.000001991 36 1 0.000000159 0.000001092 -0.000002335 37 1 0.000000355 0.000000530 -0.000003298 38 1 -0.000000343 0.000001172 0.000001437 39 1 -0.000000347 0.000002113 0.000000524 40 1 0.000000306 -0.000001720 -0.000000552 41 1 -0.000000379 0.000002373 0.000000460 42 1 -0.000000010 -0.000002694 0.000002845 43 1 0.000000600 -0.000002739 -0.000001730 44 1 -0.000000745 0.000000762 0.000004917 45 1 0.000000405 -0.000001619 -0.000001503 46 1 -0.000000192 0.000001783 -0.000000414 47 1 0.000000173 -0.000000389 -0.000001077 48 1 -0.000000421 0.000003030 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004917 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000020 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 DE= 1.00D-11 DEPred=-1.39D-12 R=-7.20D+00 Trust test=-7.20D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00078 0.00241 0.00313 0.00418 0.00502 Eigenvalues --- 0.00736 0.00964 0.01300 0.01376 0.01472 Eigenvalues --- 0.01746 0.01790 0.01884 0.01998 0.02018 Eigenvalues --- 0.02081 0.02088 0.02106 0.02123 0.02130 Eigenvalues --- 0.02132 0.02150 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02268 0.02390 Eigenvalues --- 0.02446 0.02533 0.02936 0.03776 0.04633 Eigenvalues --- 0.04789 0.04934 0.05380 0.05513 0.05580 Eigenvalues --- 0.05621 0.05843 0.05861 0.06539 0.07228 Eigenvalues --- 0.08008 0.08267 0.08280 0.09440 0.12453 Eigenvalues --- 0.14122 0.15263 0.15389 0.15966 0.15995 Eigenvalues --- 0.16002 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16027 0.16082 0.16128 0.16253 0.17120 Eigenvalues --- 0.18075 0.18983 0.19924 0.20504 0.21970 Eigenvalues --- 0.22337 0.22716 0.23029 0.23885 0.23956 Eigenvalues --- 0.24075 0.24482 0.24880 0.24929 0.25004 Eigenvalues --- 0.25251 0.25433 0.25765 0.25993 0.26496 Eigenvalues --- 0.26784 0.27901 0.28577 0.29583 0.30530 Eigenvalues --- 0.31370 0.31698 0.32807 0.34277 0.34426 Eigenvalues --- 0.34552 0.34661 0.34711 0.34832 0.35115 Eigenvalues --- 0.35191 0.35436 0.35469 0.35497 0.35537 Eigenvalues --- 0.35622 0.35673 0.35713 0.35940 0.36097 Eigenvalues --- 0.36143 0.40725 0.40908 0.41218 0.41849 Eigenvalues --- 0.41989 0.42654 0.43968 0.44350 0.44994 Eigenvalues --- 0.45668 0.46141 0.46498 0.46813 0.47161 Eigenvalues --- 0.47180 0.48023 0.48583 0.49472 0.50680 Eigenvalues --- 0.51247 0.53070 0.53724 0.55017 0.59603 Eigenvalues --- 0.62451 0.63253 1.25539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.08069244D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.76214958D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 -0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 -0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 0.00000 0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 -0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 0.00000 0.00000 0.00000 0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 -0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 0.00000 0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 R24 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R26 2.06095 -0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 0.00000 0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 0.00000 0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 -0.00000 0.00000 -0.00000 -0.00000 2.62612 R35 2.04655 0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65892 0.00000 0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R44 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R45 2.62421 -0.00000 0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R47 2.65793 -0.00000 0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 -0.00000 0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 -0.00000 0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 0.00000 0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 -0.00000 0.00000 -0.00000 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0.00001 0.00001 0.00874 D103 0.00289 -0.00000 0.00000 0.00000 0.00000 0.00289 D104 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13354 D105 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D106 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D107 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D108 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D109 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D110 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D111 3.13491 0.00000 0.00000 -0.00001 -0.00001 3.13490 D112 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D113 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D114 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D119 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D120 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D121 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.007710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786968 2.573210 2 9 0 -3.575331 -1.121614 1.750315 3 9 0 -7.052017 -1.123900 -1.407998 4 8 0 -0.882083 0.264042 -1.287075 5 7 0 -2.113390 2.063890 0.703598 6 7 0 1.549351 -1.024319 0.243232 7 7 0 -1.792717 2.767603 -0.418316 8 7 0 -3.440393 3.816837 0.723908 9 7 0 8.659371 1.015530 -1.650498 10 6 0 -1.571357 -0.221113 -0.150471 11 6 0 -0.894226 -1.580158 0.257946 12 6 0 -1.434171 0.809632 1.006342 13 6 0 -3.057847 -0.467773 -0.480509 14 6 0 -0.816759 -2.550800 -0.934960 15 6 0 0.477708 -1.407047 0.870530 16 6 0 -3.986655 -0.901710 0.470500 17 6 0 -3.548475 -0.268660 -1.777103 18 6 0 2.663055 -0.995920 1.065849 19 6 0 -5.327246 -1.129526 0.193768 20 6 0 -4.886519 -0.483633 -2.107290 21 6 0 -3.096502 2.706234 1.364427 22 6 0 2.422522 -1.378187 2.364397 23 6 0 -5.754059 -0.910639 -1.110508 24 6 0 3.957327 -0.572020 0.501146 25 6 0 -2.619569 3.803937 -0.358984 26 6 0 5.141391 -0.598615 1.260780 27 6 0 4.022616 -0.126341 -0.831288 28 6 0 6.349943 -0.191793 0.713611 29 6 0 5.226672 0.282408 -1.389481 30 6 0 6.401925 0.253347 -0.619597 31 6 0 7.646820 0.673592 -1.188531 32 1 0 -1.536115 -2.020290 1.025669 33 1 0 -0.374382 1.022714 1.159822 34 1 0 -1.860936 0.424493 1.931411 35 1 0 -0.164973 -2.148276 -1.711218 36 1 0 -1.808820 -2.720323 -1.360373 37 1 0 -0.415479 -3.513229 -0.606369 38 1 0 -1.064908 1.222664 -1.355630 39 1 0 -2.850972 0.056605 -2.539196 40 1 0 -6.007449 -1.463952 0.967298 41 1 0 -5.254014 -0.326088 -3.114656 42 1 0 -3.517351 2.339211 2.289734 43 1 0 3.111583 -1.439234 3.193566 44 1 0 -2.622608 4.571425 -1.120439 45 1 0 5.125368 -0.944069 2.288646 46 1 0 3.113828 -0.104318 -1.420313 47 1 0 7.255483 -0.217968 1.309641 48 1 0 5.263751 0.625131 -2.417765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462818 0.000000 3 F 8.793209 4.697051 0.000000 4 O 4.669642 4.289448 6.325274 0.000000 5 N 5.155785 3.657912 6.245868 2.952684 0.000000 6 N 2.575496 5.342577 8.758996 3.148584 4.812965 7 N 6.017539 4.796528 6.616910 2.802109 1.362620 8 N 7.243452 5.045792 6.480720 4.817817 2.198676 9 N 9.385654 12.877144 15.858237 9.577899 11.076696 10 C 3.912357 2.905134 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743355 2.977880 6.413094 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921418 4.106458 6.413911 2.837532 5.065717 15 C 1.767276 4.157237 7.872015 3.049070 4.334634 16 C 5.266667 1.362157 3.602022 3.753188 3.515429 17 C 6.308346 3.629177 3.625256 2.762888 3.695150 18 C 2.553179 6.277082 10.025913 4.437540 5.684020 19 C 6.568947 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155392 4.699064 21 C 6.043528 3.876932 6.164606 4.230652 1.347521 22 C 1.724527 6.034664 10.201103 5.191394 5.931327 23 C 7.534812 3.602176 1.348583 5.014699 5.039174 24 C 3.998890 7.655286 11.187272 5.226530 6.621375 25 C 7.160927 5.442763 6.710484 4.051058 2.100729 26 C 4.725403 8.746109 12.493098 6.596816 7.747982 27 C 4.999160 8.086039 11.134416 4.941276 6.693545 28 C 6.103101 10.022494 13.600830 7.517495 8.758779 29 C 6.319378 9.450124 12.358974 6.109640 7.837803 30 C 6.796020 10.346625 13.547212 7.314534 8.805651 31 C 8.223776 11.738665 14.809961 8.539299 10.038664 32 H 2.778924 2.343317 6.095197 3.315828 4.137330 33 H 3.343543 3.897807 7.469435 2.611637 2.077579 34 H 3.488962 2.315684 6.363686 3.367871 2.063706 35 H 4.398048 4.966567 6.969409 2.552141 5.231635 36 H 4.790003 3.918266 5.481054 3.125803 5.219332 37 H 3.804200 4.610688 7.098953 3.866375 5.975212 38 H 5.274914 4.630848 6.430753 0.978305 2.459145 39 H 6.525034 4.506972 4.507991 2.342512 3.884447 40 H 6.963079 2.577889 2.617019 5.859825 5.261074 41 H 8.405763 5.207569 2.604227 4.775154 5.491318 42 H 5.950061 3.503091 6.177396 4.903523 2.136057 43 H 2.456569 6.848261 11.161210 6.239124 6.765513 44 H 8.094174 6.446674 7.220739 4.648736 3.142316 45 H 4.454894 8.719145 12.727381 7.094700 7.997488 46 H 4.931437 7.472123 10.216854 4.015064 6.044495 47 H 6.800513 10.877376 14.591464 8.555422 9.661777 48 H 7.142126 9.927406 12.480260 6.259402 8.138497 6 7 8 9 10 6 N 0.000000 7 N 5.097621 0.000000 8 N 6.968887 2.262831 0.000000 9 N 7.635417 10.669310 12.644739 0.000000 10 C 3.246376 3.008847 4.534630 10.413797 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572360 12 C 3.584287 2.447827 3.626014 10.439386 1.555465 13 C 4.696787 3.474489 4.467084 11.868540 1.542536 14 C 3.052336 5.431835 7.083933 10.150258 2.571436 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542026 4.366603 4.756817 12.965201 2.585050 17 C 5.535395 3.761367 4.791453 12.275858 2.560701 18 C 1.384862 6.018369 7.780208 6.883333 4.473255 19 C 6.877580 5.296712 5.320505 14.269830 3.879487 20 C 6.872970 4.795287 5.347991 13.636249 3.858543 21 C 6.062842 2.209479 1.327390 12.253523 3.631851 22 C 2.320989 6.534471 8.003327 7.794071 4.859470 23 C 7.428683 5.449846 5.573793 14.551587 4.346506 24 C 2.463624 6.712786 8.604531 5.409169 5.578000 25 C 6.407388 1.327100 1.358887 11.690069 4.164523 26 C 3.757577 7.888767 9.665995 4.843262 6.869871 27 C 2.842182 6.508729 8.582761 4.845046 5.636047 28 C 4.894900 8.737402 10.579220 3.518536 7.968343 29 C 4.230363 7.509406 9.595656 3.519804 6.928338 30 C 5.091599 8.574040 10.553421 2.596101 8.001151 31 C 6.489374 9.699638 11.681768 1.164300 9.319488 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954866 2.747149 4.171039 9.460795 2.167192 34 H 4.071739 3.319042 3.932016 11.129073 2.198840 35 H 2.832324 5.337323 7.227779 9.374561 2.850931 36 H 4.089657 5.568219 7.052710 11.118624 2.786809 37 H 3.282842 6.432806 8.040498 10.195723 3.518796 38 H 3.799952 1.948102 4.086214 9.730953 1.947662 39 H 5.317250 3.601047 5.013443 11.584356 2.724068 40 H 7.604129 6.131065 5.876713 15.103520 4.740567 41 H 7.618971 5.368589 5.931916 14.054394 4.728570 42 H 6.416617 3.239046 2.154324 12.866629 4.036924 43 H 3.364104 7.402387 8.755221 7.763297 5.881865 44 H 7.111765 2.106056 2.154017 11.840964 5.001439 45 H 4.120444 8.304460 9.924056 5.643231 7.163664 46 H 2.461986 5.772877 7.932903 5.662163 4.855625 47 H 5.860664 9.683460 11.446593 3.500691 8.946790 48 H 4.857815 7.640794 9.788729 3.503048 7.250893 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539861 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510647 17 C 3.592560 3.657945 1.400542 3.657819 4.951367 18 C 3.694360 4.477815 5.949696 4.304649 2.232245 19 C 4.456328 4.424550 2.458199 4.861948 5.850856 20 C 4.768135 4.825551 2.447593 4.712800 6.204437 21 C 4.944439 2.547287 3.671458 6.174206 5.471563 22 C 3.934303 4.637343 6.241537 4.770086 2.452503 23 C 5.093024 5.108994 2.804031 5.205562 6.557885 24 C 4.961154 5.588599 7.084290 5.363755 3.597424 25 C 5.687345 3.497878 4.295854 6.630578 6.185401 26 C 6.196594 6.729481 8.383120 6.643181 4.749294 27 C 5.241693 5.833477 7.097364 5.413714 4.135549 28 C 7.390073 7.853724 9.487286 7.722974 5.998717 29 C 6.606705 7.098222 8.367929 6.690046 5.523999 30 C 7.574011 8.022315 9.488237 7.750619 6.330382 31 C 8.951042 9.343467 10.788600 9.060528 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836564 4.261310 3.154245 35 H 2.175356 4.212507 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453959 37 H 2.170945 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775027 39 H 3.785743 3.891685 2.134469 3.675617 4.984839 40 H 5.163501 5.107405 3.433464 5.634101 6.486129 41 H 5.652866 5.732686 3.432485 5.421223 7.064193 42 H 5.135212 2.885541 3.970460 6.450122 5.657658 43 H 4.968323 5.523154 7.245994 5.806219 3.512098 44 H 6.536760 4.481815 5.098280 7.349938 7.022681 45 H 6.384658 6.909944 8.652172 6.948532 4.881203 46 H 4.589025 5.235289 6.253391 4.655143 3.727491 47 H 8.329429 8.755458 10.470521 8.697208 6.895285 48 H 7.067065 7.524674 8.613732 7.018394 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676973 6.869818 0.000000 19 C 1.387683 2.790959 8.038862 0.000000 20 C 2.762163 1.394847 8.205323 2.430285 0.000000 21 C 3.822138 4.350113 6.853291 4.589087 5.043038 22 C 6.700107 7.350910 1.374849 8.051855 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950880 7.849809 1.474353 9.306373 9.220920 25 C 4.969918 4.411346 7.278386 5.654742 5.155472 26 C 9.167205 9.211481 2.517538 10.536259 10.579041 27 C 8.151336 7.631267 2.490723 9.459230 9.007138 28 C 10.363800 10.207264 3.789965 11.726309 11.588819 29 C 9.473493 8.800973 3.772916 10.765009 10.167532 30 C 10.509285 10.031091 4.287254 11.838385 11.409879 31 C 11.856294 11.250284 5.719039 13.171499 12.620138 32 H 2.750379 3.869539 4.322497 3.982235 4.837557 33 H 4.150553 4.513096 3.648252 5.486006 5.770830 34 H 2.900304 4.132956 4.820090 4.177282 5.127373 35 H 4.573738 3.871096 4.127684 5.596060 5.022042 36 H 3.376746 3.034916 5.371945 4.162368 3.877228 37 H 4.553348 4.659776 4.313993 5.517945 5.605481 38 H 4.047756 2.927421 4.968238 5.108910 4.252194 39 H 3.356548 1.083095 6.671481 3.874008 2.149849 40 H 2.155582 3.873889 8.683687 1.082989 3.416227 41 H 3.845892 2.168227 8.978045 3.405370 1.083817 42 H 3.746123 4.831266 7.128704 4.438573 5.401564 43 H 7.621615 8.392507 2.219208 8.961504 9.642712 44 H 5.860625 4.971404 7.982069 6.445390 5.626080 45 H 9.291739 9.603231 2.749709 10.662085 10.944137 46 H 7.391067 6.673873 2.679394 8.654943 8.038742 47 H 11.294129 11.236373 4.664229 12.664959 12.616426 48 H 9.810369 8.880577 4.639719 11.048446 10.215368 21 22 23 24 25 21 C 0.000000 22 C 6.938448 0.000000 23 C 5.125396 8.896631 0.000000 24 C 7.826155 2.545041 9.850031 0.000000 25 C 2.098229 7.726183 5.711133 7.946344 0.000000 26 C 8.876692 3.036108 11.154873 1.407039 9.068550 27 C 7.970351 3.786795 9.812057 1.406511 7.732321 28 C 9.902396 4.422360 12.261771 2.431939 9.877675 29 C 9.095832 4.971159 11.048875 2.432232 8.661789 30 C 10.008653 5.234670 12.221449 2.813069 9.698555 31 C 11.228010 6.642769 13.494422 4.244870 10.765034 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207185 3.877886 6.150868 4.662696 3.883663 34 H 2.656019 4.667456 5.117837 6.073786 4.152358 35 H 6.451335 4.888640 5.755908 4.936850 6.578938 36 H 6.207269 5.794782 4.347677 6.428756 6.650268 37 H 7.053626 4.630130 5.960542 5.385047 7.645923 38 H 3.705006 5.724088 5.157442 5.647242 3.173838 39 H 4.724309 7.342587 3.377074 7.482765 4.341586 40 H 5.101155 8.545388 2.165096 10.015468 6.402141 41 H 5.823403 9.489791 2.146708 9.898652 5.620599 42 H 1.080746 7.007619 5.208266 8.218584 3.157079 43 H 7.685765 1.079840 9.869351 2.952367 8.541520 44 H 3.142940 8.543729 6.313407 8.507650 1.081138 45 H 9.043122 2.738535 11.398127 2.167463 9.462429 46 H 7.363571 4.052737 8.909857 2.149940 7.019453 47 H 10.757210 5.080958 13.250853 3.414214 10.792437 48 H 9.409028 5.912270 11.200877 3.414669 8.745863 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831217 6.159125 8.101278 7.541263 8.419549 33 H 5.750014 4.961697 6.847677 6.198290 7.048163 34 H 7.108381 6.523197 8.323544 7.828326 8.649382 35 H 6.276283 4.732695 7.221617 5.922970 7.076975 36 H 7.725123 6.404242 8.789783 7.649535 8.764006 37 H 6.546757 5.587332 7.651485 6.844997 7.788727 38 H 6.977163 5.289390 7.827034 6.361541 7.565376 39 H 8.873950 7.084958 9.762135 8.162178 9.451966 40 H 11.186223 10.277467 12.425293 11.610756 12.627744 41 H 11.281984 9.555602 12.219881 10.639139 11.934068 42 H 9.201271 8.524719 10.307941 9.706956 10.545477 43 H 2.926162 4.330487 4.265357 5.333101 5.313322 44 H 9.627004 8.143195 10.322726 8.948701 10.016928 45 H 1.084483 3.408625 2.132192 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365186 3.259984 0.000000 34 H 10.009671 2.627326 1.778499 0.000000 35 H 8.322274 3.063815 4.282745 4.771182 0.000000 36 H 10.047752 2.501522 4.734905 4.552849 1.775546 37 H 9.103244 2.479564 4.867844 4.902584 1.773849 38 H 8.730613 4.050849 2.616162 3.474965 3.507073 39 H 10.602292 4.330197 4.555172 4.593674 3.572344 40 H 13.987701 4.506190 6.160521 4.657179 6.463535 41 H 13.082081 5.816820 6.625801 6.126920 5.584653 42 H 11.811492 4.952617 3.590003 2.557001 6.883575 43 H 6.650954 5.161250 4.727501 5.458247 5.940999 44 H 10.984485 7.016906 4.779902 5.204900 7.179372 45 H 4.589696 6.865036 5.948927 7.128045 6.740677 46 H 4.605093 5.592472 4.482734 6.021791 3.874652 47 H 2.681210 8.978931 7.731532 9.160155 8.241047 48 H 2.681861 8.068065 6.689226 8.349656 6.136941 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838577 0.000000 39 H 3.191713 4.734043 2.439374 0.000000 40 H 4.962359 6.160040 6.086265 4.956909 0.000000 41 H 4.547442 6.313540 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533193 5.382650 4.734288 43 H 6.825681 5.584007 6.724877 8.405603 9.386887 44 H 7.340941 8.396268 3.700804 4.737998 7.227833 45 H 8.034512 6.758896 7.502999 9.377175 11.223006 46 H 5.574902 4.973850 4.384848 6.070966 9.526122 47 H 9.775088 8.565833 8.854829 10.818011 13.325729 48 H 7.895024 7.256779 6.444928 8.135521 11.952526 41 42 43 44 45 41 H 0.000000 42 H 6.271145 0.000000 43 H 10.536412 7.683511 0.000000 44 H 5.906508 4.172844 9.360535 0.000000 45 H 11.717898 9.245352 2.262609 10.103152 0.000000 46 H 8.540536 7.981718 4.803113 7.406699 4.302075 47 H 13.269273 11.115472 4.713022 11.243677 2.454193 48 H 10.583660 10.109717 6.354563 8.913527 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471257728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1634 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 Conv=0.63D-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 0.000000520 -0.000002399 -0.000001796 2 9 0.000000373 -0.000002174 -0.000000533 3 9 -0.000000067 0.000000474 -0.000000088 4 8 -0.000000236 0.000001157 0.000000448 5 7 -0.000000183 -0.000000977 0.000002398 6 7 0.000000154 -0.000000049 -0.000001050 7 7 -0.000000421 0.000000195 0.000003053 8 7 -0.000000368 -0.000001159 0.000004174 9 7 -0.000000415 0.000002680 -0.000000025 10 6 -0.000000002 -0.000000126 0.000000141 11 6 0.000000204 -0.000000304 -0.000001335 12 6 0.000000008 -0.000001180 0.000001015 13 6 0.000000019 0.000000083 -0.000000035 14 6 0.000000201 0.000000765 -0.000002317 15 6 0.000000324 -0.000000879 -0.000001344 16 6 0.000000153 -0.000000989 -0.000000217 17 6 -0.000000210 0.000001293 0.000000296 18 6 0.000000252 -0.000000678 -0.000001234 19 6 0.000000119 -0.000000875 -0.000000362 20 6 -0.000000274 0.000001422 0.000000277 21 6 -0.000000124 -0.000001754 0.000003158 22 6 0.000000483 -0.000002071 -0.000001593 23 6 0.000000033 0.000000357 -0.000000027 24 6 0.000000099 0.000000019 -0.000000997 25 6 -0.000000570 0.000000013 0.000004204 26 6 0.000000253 -0.000000589 -0.000001191 27 6 -0.000000110 0.000001317 -0.000000581 28 6 0.000000058 0.000000111 -0.000000925 29 6 -0.000000227 0.000001971 -0.000000284 30 6 -0.000000134 0.000001410 -0.000000513 31 6 -0.000000145 0.000002152 -0.000000299 32 1 0.000000394 -0.000001208 -0.000001664 33 1 0.000000017 -0.000001198 0.000001135 34 1 0.000000164 -0.000002149 0.000000761 35 1 0.000000031 0.000001649 -0.000001980 36 1 0.000000142 0.000001083 -0.000002349 37 1 0.000000354 0.000000516 -0.000003300 38 1 -0.000000341 0.000001221 0.000001410 39 1 -0.000000334 0.000002126 0.000000519 40 1 0.000000312 -0.000001722 -0.000000552 41 1 -0.000000371 0.000002376 0.000000464 42 1 -0.000000030 -0.000002707 0.000002892 43 1 0.000000594 -0.000002758 -0.000001723 44 1 -0.000000736 0.000000744 0.000004926 45 1 0.000000423 -0.000001600 -0.000001473 46 1 -0.000000177 0.000001759 -0.000000417 47 1 0.000000194 -0.000000368 -0.000001061 48 1 -0.000000405 0.000003018 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000022 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 DE= 1.18D-11 DEPred=-1.01D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00081 0.00240 0.00331 0.00405 0.00507 Eigenvalues --- 0.00736 0.00964 0.01303 0.01374 0.01471 Eigenvalues --- 0.01746 0.01776 0.01881 0.01998 0.02018 Eigenvalues --- 0.02081 0.02088 0.02106 0.02122 0.02130 Eigenvalues --- 0.02132 0.02149 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02268 0.02391 Eigenvalues --- 0.02446 0.02524 0.02943 0.03775 0.04620 Eigenvalues --- 0.04781 0.04927 0.05368 0.05513 0.05566 Eigenvalues --- 0.05620 0.05833 0.05859 0.06542 0.07216 Eigenvalues --- 0.07994 0.08262 0.08275 0.09438 0.12419 Eigenvalues --- 0.14096 0.15234 0.15310 0.15965 0.15996 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16011 Eigenvalues --- 0.16025 0.16078 0.16132 0.16256 0.17117 Eigenvalues --- 0.18083 0.18868 0.19905 0.20441 0.21967 Eigenvalues --- 0.22336 0.22718 0.22992 0.23881 0.23938 Eigenvalues --- 0.24070 0.24488 0.24883 0.24930 0.25005 Eigenvalues --- 0.25244 0.25442 0.25764 0.25985 0.26484 Eigenvalues --- 0.26812 0.27856 0.28550 0.29522 0.30548 Eigenvalues --- 0.31394 0.31684 0.32618 0.34266 0.34425 Eigenvalues --- 0.34552 0.34657 0.34712 0.34829 0.35114 Eigenvalues --- 0.35201 0.35436 0.35468 0.35493 0.35536 Eigenvalues --- 0.35623 0.35675 0.35711 0.35945 0.36090 Eigenvalues --- 0.36125 0.40726 0.40905 0.41220 0.41849 Eigenvalues --- 0.41967 0.42670 0.43962 0.44315 0.44970 Eigenvalues --- 0.45681 0.46139 0.46480 0.46811 0.47154 Eigenvalues --- 0.47168 0.48025 0.48565 0.49528 0.50560 Eigenvalues --- 0.51244 0.53064 0.53695 0.55007 0.59440 Eigenvalues --- 0.62275 0.63172 1.25497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.03179397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44143 0.55857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 -0.00000 0.00000 -0.00000 3.33967 R2 3.25888 0.00000 -0.00000 0.00000 -0.00000 3.25888 R3 2.57410 0.00000 -0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 -0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 -0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 -0.00000 -0.00000 0.00000 0.00000 2.75547 R9 2.54645 -0.00000 -0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 -0.00000 -0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 -0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 -0.00000 0.00000 0.00000 2.50840 R14 2.56792 -0.00000 -0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 -0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 0.00000 -0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 -0.00000 -0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90992 0.00000 0.00000 0.00000 0.00000 2.90992 R20 2.85807 0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R25 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 -0.00000 -0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 -0.00000 0.00000 0.00000 2.62234 R30 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 0.00000 0.00000 0.00000 0.00000 2.59809 R33 2.78612 0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 -0.00000 0.00000 -0.00000 -0.00000 2.62612 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65892 0.00000 0.00000 0.00000 0.00000 2.65892 R41 2.65792 0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 R45 2.62421 0.00000 0.00000 -0.00000 0.00000 2.62421 R46 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 -0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 R49 2.65558 -0.00000 0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 0.00000 -0.00000 0.00000 2.70571 A1 1.55726 0.00000 0.00000 -0.00000 0.00000 1.55726 A2 1.87676 0.00000 0.00000 0.00000 0.00000 1.87676 A3 2.10082 -0.00000 -0.00000 -0.00000 -0.00000 2.10082 A4 1.90635 -0.00000 0.00000 -0.00000 0.00000 1.90635 A5 2.27583 0.00000 -0.00000 0.00000 0.00000 2.27583 A6 1.96332 0.00000 0.00000 0.00000 0.00000 1.96332 A7 1.79246 0.00000 -0.00000 0.00000 -0.00000 1.79246 A8 1.79271 0.00000 0.00000 -0.00000 0.00000 1.79271 A9 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A10 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A11 1.93090 -0.00000 -0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 -0.00000 -0.00000 0.00000 -0.00000 1.91942 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94472 0.00000 0.00000 -0.00000 0.00000 1.94472 A16 1.97895 -0.00000 0.00000 0.00000 0.00000 1.97895 A17 1.85203 -0.00000 -0.00000 0.00000 0.00000 1.85203 A18 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0.00600 D25 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D26 0.00634 -0.00000 -0.00000 -0.00000 -0.00000 0.00634 D27 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D28 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92050 -0.00000 -0.00000 0.00000 0.00000 -0.92050 D31 1.25430 0.00000 0.00000 0.00000 0.00000 1.25430 D32 -2.98164 -0.00000 -0.00000 0.00000 0.00000 -2.98164 D33 -2.98819 -0.00000 -0.00000 0.00000 0.00000 -2.98819 D34 -0.81339 0.00000 0.00000 0.00000 0.00000 -0.81339 D35 1.23385 -0.00000 -0.00000 0.00000 0.00000 1.23385 D36 1.17380 -0.00000 0.00000 0.00000 0.00000 1.17380 D37 -2.93458 0.00000 0.00000 0.00000 0.00000 -2.93458 D38 -0.88733 -0.00000 0.00000 0.00000 0.00000 -0.88733 D39 1.15072 -0.00000 -0.00000 -0.00000 -0.00000 1.15072 D40 -0.93553 -0.00000 -0.00000 -0.00000 -0.00000 -0.93553 D41 -3.03560 -0.00000 -0.00000 -0.00000 -0.00000 -3.03560 D42 -3.08563 0.00000 0.00000 -0.00000 -0.00000 -3.08563 D43 1.11131 0.00000 0.00000 -0.00000 -0.00000 1.11131 D44 -0.98877 0.00000 0.00000 -0.00000 -0.00000 -0.98877 D45 -0.97574 0.00000 0.00000 -0.00000 -0.00000 -0.97574 D46 -3.06198 0.00000 0.00000 -0.00000 -0.00000 -3.06198 D47 1.12113 0.00000 0.00000 -0.00000 -0.00000 1.12113 D48 -3.09927 0.00000 -0.00000 -0.00000 -0.00000 -3.09927 D49 0.04758 0.00000 -0.00000 -0.00000 -0.00000 0.04758 D50 1.12707 -0.00000 -0.00000 -0.00000 -0.00000 1.12707 D51 -2.00927 -0.00000 -0.00000 -0.00000 -0.00000 -2.00927 D52 -0.98866 0.00000 -0.00000 -0.00000 -0.00000 -0.98866 D53 2.15819 -0.00000 -0.00000 -0.00000 -0.00000 2.15819 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12785 D55 -0.97691 -0.00000 0.00000 0.00000 0.00000 -0.97691 D56 -3.06400 -0.00000 0.00000 0.00000 0.00000 -3.06400 D57 -1.08076 0.00000 -0.00000 0.00000 -0.00000 -1.08076 D58 3.09766 0.00000 0.00000 0.00000 0.00000 3.09766 D59 1.01057 0.00000 -0.00000 0.00000 0.00000 1.01057 D60 -3.12103 0.00000 0.00000 0.00000 0.00000 -3.12103 D61 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-0.00000 -0.00000 -0.00000 -0.00000 0.00186 D80 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D81 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D82 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D83 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D84 -0.00763 0.00000 0.00000 0.00000 0.00000 -0.00763 D85 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D86 -3.13823 -0.00000 -0.00001 0.00000 -0.00001 -3.13824 D87 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D88 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D89 -3.07311 -0.00000 -0.00004 -0.00000 -0.00004 -3.07315 D90 0.06918 -0.00000 -0.00004 -0.00000 -0.00004 0.06914 D91 0.07134 -0.00000 -0.00004 -0.00000 -0.00004 0.07130 D92 -3.06956 -0.00000 -0.00004 -0.00000 -0.00004 -3.06960 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D95 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 D96 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D97 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 D100 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D101 -3.13801 0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D102 0.00874 -0.00000 -0.00001 -0.00000 -0.00001 0.00873 D103 0.00289 0.00000 -0.00000 0.00000 -0.00000 0.00289 D104 -3.13354 -0.00000 -0.00001 -0.00000 -0.00001 -3.13355 D105 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D106 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D107 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D108 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D109 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D110 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D111 3.13490 -0.00000 0.00000 -0.00000 0.00000 3.13490 D112 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00418 D113 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D114 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D115 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D116 -0.00065 0.00000 -0.00000 0.00000 -0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D119 3.13875 0.00000 0.00000 -0.00000 0.00000 3.13875 D120 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 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=-1.076407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786978 2.573203 2 9 0 -3.575329 -1.121622 1.750311 3 9 0 -7.052019 -1.123891 -1.407997 4 8 0 -0.882084 0.264047 -1.287074 5 7 0 -2.113389 2.063887 0.703606 6 7 0 1.549351 -1.024320 0.243229 7 7 0 -1.792716 2.767605 -0.418305 8 7 0 -3.440392 3.816834 0.723922 9 7 0 8.659373 1.015525 -1.650499 10 6 0 -1.571357 -0.221112 -0.150472 11 6 0 -0.894226 -1.580159 0.257940 12 6 0 -1.434170 0.809628 1.006345 13 6 0 -3.057847 -0.467771 -0.480510 14 6 0 -0.816759 -2.550797 -0.934970 15 6 0 0.477708 -1.407051 0.870524 16 6 0 -3.986655 -0.901712 0.470498 17 6 0 -3.548477 -0.268651 -1.777102 18 6 0 2.663055 -0.995921 1.065847 19 6 0 -5.327246 -1.129526 0.193767 20 6 0 -4.886521 -0.483622 -2.107289 21 6 0 -3.096501 2.706229 1.364438 22 6 0 2.422521 -1.378195 2.364392 23 6 0 -5.754060 -0.910633 -1.110508 24 6 0 3.957326 -0.572020 0.501145 25 6 0 -2.619568 3.803938 -0.358970 26 6 0 5.141382 -0.598569 1.260794 27 6 0 4.022625 -0.126385 -0.831303 28 6 0 6.349935 -0.191749 0.713625 29 6 0 5.226681 0.282362 -1.389496 30 6 0 6.401926 0.253345 -0.619598 31 6 0 7.646821 0.673588 -1.188532 32 1 0 -1.536114 -2.020295 1.025661 33 1 0 -0.374382 1.022709 1.159825 34 1 0 -1.860935 0.424485 1.931413 35 1 0 -0.164973 -2.148270 -1.711227 36 1 0 -1.808821 -2.720318 -1.360384 37 1 0 -0.415480 -3.513227 -0.606384 38 1 0 -1.064908 1.222669 -1.355625 39 1 0 -2.850974 0.056618 -2.539194 40 1 0 -6.007449 -1.463956 0.967296 41 1 0 -5.254017 -0.326071 -3.114653 42 1 0 -3.517351 2.339202 2.289743 43 1 0 3.111582 -1.439249 3.193561 44 1 0 -2.622607 4.571430 -1.120421 45 1 0 5.125352 -0.943985 2.288673 46 1 0 3.113843 -0.104395 -1.420340 47 1 0 7.255468 -0.217888 1.309667 48 1 0 5.263767 0.625051 -2.417792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462816 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669643 4.289448 6.325274 0.000000 5 N 5.155784 3.657913 6.245867 2.952684 0.000000 6 N 2.575496 5.342576 8.758997 3.148585 4.812964 7 N 6.017538 4.796529 6.616910 2.802109 1.362620 8 N 7.243451 5.045793 6.480717 4.817816 2.198676 9 N 9.385654 12.877144 15.858239 9.577901 11.076699 10 C 3.912356 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743354 2.977881 6.413093 2.421205 1.458134 13 C 5.063892 2.381570 4.152606 2.433115 2.950156 14 C 3.921418 4.106457 6.413913 2.837532 5.065717 15 C 1.767276 4.157236 7.872016 3.049071 4.334634 16 C 5.266665 1.362157 3.602022 3.753188 3.515429 17 C 6.308346 3.629177 3.625256 2.762887 3.695148 18 C 2.553180 6.277080 10.025913 4.437541 5.684018 19 C 6.568945 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043527 3.876934 6.164603 4.230652 1.347521 22 C 1.724527 6.034661 10.201103 5.191395 5.931325 23 C 7.534811 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655285 11.187272 5.226531 6.621373 25 C 7.160926 5.442765 6.710483 4.051057 2.100729 26 C 4.725403 8.746101 12.493096 6.596809 7.747957 27 C 4.999160 8.086046 11.134421 4.941288 6.693571 28 C 6.103102 10.022487 13.600828 7.517489 8.758758 29 C 6.319379 9.450130 12.358979 6.109651 7.837827 30 C 6.796020 10.346624 13.547213 7.314536 8.805652 31 C 8.223777 11.738665 14.809963 8.539301 10.038666 32 H 2.778923 2.343315 6.095198 3.315828 4.137331 33 H 3.343542 3.897807 7.469434 2.611637 2.077579 34 H 3.488961 2.315684 6.363684 3.367871 2.063706 35 H 4.398048 4.966566 6.969411 2.552141 5.231635 36 H 4.790003 3.918266 5.481056 3.125803 5.219332 37 H 3.804201 4.610687 7.098955 3.866375 5.975213 38 H 5.274913 4.630849 6.430753 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342511 3.884445 40 H 6.963077 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491316 42 H 5.950060 3.503092 6.177393 4.903522 2.136057 43 H 2.456568 6.848259 11.161209 6.239125 6.765512 44 H 8.094173 6.446675 7.220738 4.648736 3.142316 45 H 4.454895 8.719131 12.727376 7.094688 7.997443 46 H 4.931437 7.472136 10.216862 4.015089 6.044547 47 H 6.800513 10.877365 14.591460 8.555412 9.661743 48 H 7.142127 9.927416 12.480267 6.259419 8.138538 6 7 8 9 10 6 N 0.000000 7 N 5.097620 0.000000 8 N 6.968886 2.262831 0.000000 9 N 7.635416 10.669313 12.644743 0.000000 10 C 3.246377 3.008848 4.534630 10.413798 0.000000 11 C 2.506041 4.490840 5.985619 10.082210 1.572360 12 C 3.584286 2.447827 3.626014 10.439389 1.555465 13 C 4.696788 3.474490 4.467084 11.868542 1.542536 14 C 3.052338 5.431835 7.083933 10.150257 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366604 4.756817 12.965202 2.585050 17 C 5.535397 3.761366 4.791450 12.275860 2.560701 18 C 1.384862 6.018366 7.780205 6.883333 4.473255 19 C 6.877580 5.296713 5.320504 14.269831 3.879487 20 C 6.872972 4.795286 5.347987 13.636251 3.858543 21 C 6.062841 2.209479 1.327390 12.253526 3.631851 22 C 2.320989 6.534469 8.003325 7.794073 4.859470 23 C 7.428684 5.449846 5.573790 14.551589 4.346506 24 C 2.463624 6.712784 8.604528 5.409169 5.578000 25 C 6.407387 1.327100 1.358887 11.690073 4.164523 26 C 3.757578 7.888740 9.665965 4.843262 6.869863 27 C 2.842180 6.508758 8.582792 4.845046 5.636057 28 C 4.894901 8.737379 10.579194 3.518536 7.968337 29 C 4.230362 7.509432 9.595686 3.519804 6.928347 30 C 5.091599 8.574041 10.553422 2.596101 8.001152 31 C 6.489374 9.699640 11.681771 1.164300 9.319489 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954864 2.747149 4.171039 9.460798 2.167192 34 H 4.071738 3.319042 3.932016 11.129075 2.198840 35 H 2.832326 5.337323 7.227779 9.374560 2.850931 36 H 4.089658 5.568219 7.052709 11.118622 2.786809 37 H 3.282844 6.432807 8.040498 10.195721 3.518796 38 H 3.799953 1.948101 4.086213 9.730955 1.947663 39 H 5.317251 3.601045 5.013439 11.584359 2.724068 40 H 7.604129 6.131066 5.876713 15.103521 4.740567 41 H 7.618973 5.368587 5.931911 14.054397 4.728570 42 H 6.416617 3.239046 2.154324 12.866633 4.036924 43 H 3.364104 7.402387 8.755221 7.763299 5.881865 44 H 7.111764 2.106056 2.154017 11.840968 5.001439 45 H 4.120447 8.304414 9.924002 5.643231 7.163651 46 H 2.461982 5.772935 7.932963 5.662163 4.855645 47 H 5.860665 9.683423 11.446550 3.500691 8.946779 48 H 4.857813 7.640840 9.788782 3.503048 7.250907 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477813 5.949696 4.304651 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825550 2.447593 4.712803 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471562 22 C 3.934303 4.637341 6.241536 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205564 6.557885 24 C 4.961154 5.588597 7.084290 5.363756 3.597424 25 C 5.687345 3.497878 4.295854 6.630578 6.185401 26 C 6.196596 6.729462 8.383115 6.643194 4.749296 27 C 5.241691 5.833497 7.097371 5.413701 4.135548 28 C 7.390074 7.853708 9.487281 7.722984 5.998718 29 C 6.606704 7.098240 8.367936 6.690034 5.523998 30 C 7.574011 8.022316 9.488238 7.750619 6.330382 31 C 8.951042 9.343469 10.788601 9.060527 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154245 35 H 2.175357 4.212507 3.564752 1.090609 2.761863 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755943 3.804941 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984840 40 H 5.163501 5.107405 3.433464 5.634101 6.486129 41 H 5.652867 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970459 6.450122 5.657658 43 H 4.968323 5.523154 7.245994 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384663 6.909910 8.652162 6.948555 4.881206 46 H 4.589022 5.235329 6.253406 4.655116 3.727490 47 H 8.329431 8.755433 10.470513 8.697224 6.895287 48 H 7.067062 7.524703 8.613744 7.018374 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350110 6.853288 4.589086 5.043035 22 C 6.700105 7.350910 1.374849 8.051853 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849811 1.474353 9.306373 9.220921 25 C 4.969919 4.411344 7.278383 5.654742 5.155470 26 C 9.167199 9.211477 2.517538 10.536254 10.579038 27 C 8.151342 7.631275 2.490723 9.459236 9.007144 28 C 10.363795 10.207261 3.789965 11.726305 11.588817 29 C 9.473499 8.800980 3.772916 10.765014 10.167538 30 C 10.509286 10.031092 4.287254 11.838386 11.409881 31 C 11.856295 11.250286 5.719040 13.171500 12.620140 32 H 2.750378 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648249 5.486005 5.770829 34 H 2.900303 4.132955 4.820088 4.177281 5.127372 35 H 4.573738 3.871099 4.127686 5.596061 5.022045 36 H 3.376747 3.034918 5.371947 4.162369 3.877231 37 H 4.553348 4.659778 4.313996 5.517945 5.605483 38 H 4.047756 2.927421 4.968237 5.108911 4.252194 39 H 3.356548 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978047 3.405370 1.083817 42 H 3.746122 4.831263 7.128702 4.438572 5.401560 43 H 7.621614 8.392508 2.219208 8.961502 9.642712 44 H 5.860626 4.971403 7.982067 6.445391 5.626078 45 H 9.291729 9.603224 2.749711 10.662076 10.944132 46 H 7.391080 6.673887 2.679394 8.654954 8.038753 47 H 11.294120 11.236367 4.664230 12.664952 12.616422 48 H 9.810379 8.880588 4.639719 11.048455 10.215377 21 22 23 24 25 21 C 0.000000 22 C 6.938446 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826153 2.545041 9.850031 0.000000 25 C 2.098229 7.726181 5.711132 7.946342 0.000000 26 C 8.876664 3.036108 11.154870 1.407039 9.068520 27 C 7.970378 3.786796 9.812062 1.406511 7.732352 28 C 9.902373 4.422360 12.261768 2.431939 9.877649 29 C 9.095859 4.971161 11.048880 2.432232 8.661819 30 C 10.008654 5.234671 12.221450 2.813070 9.698556 31 C 11.228012 6.642771 13.494424 4.244870 10.765037 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877884 6.150867 4.662694 3.883663 34 H 2.656019 4.667454 5.117836 6.073784 4.152358 35 H 6.451335 4.888641 5.755910 4.936852 6.578938 36 H 6.207268 5.794782 4.347679 6.428758 6.650268 37 H 7.053626 4.630132 5.960544 5.385049 7.645922 38 H 3.705005 5.724088 5.157442 5.647242 3.173837 39 H 4.724305 7.342588 3.377074 7.482767 4.341582 40 H 5.101154 8.545386 2.165096 10.015467 6.402142 41 H 5.823399 9.489792 2.146708 9.898654 5.620596 42 H 1.080747 7.007617 5.208263 8.218582 3.157079 43 H 7.685765 1.079840 9.869350 2.952367 8.541521 44 H 3.142940 8.543727 6.313407 8.507648 1.081138 45 H 9.043072 2.738534 11.398121 2.167463 9.462377 46 H 7.363625 4.052738 8.909867 2.149940 7.019514 47 H 10.757171 5.080958 13.250848 3.414214 10.792394 48 H 9.409073 5.912272 11.200886 3.414669 8.745917 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831219 6.159123 8.101279 7.541261 8.419549 33 H 5.749991 4.961721 6.847659 6.198311 7.048164 34 H 7.108363 6.523215 8.323529 7.828342 8.649383 35 H 6.276296 4.732680 7.221628 5.922957 7.076975 36 H 7.725135 6.404231 8.789793 7.649524 8.764006 37 H 6.546778 5.587313 7.651502 6.844980 7.788727 38 H 6.977148 5.289409 7.827021 6.361557 7.565377 39 H 8.873947 7.084966 9.762133 8.162186 9.451969 40 H 11.186218 10.277472 12.425288 11.610761 12.627745 41 H 11.281983 9.555609 12.219880 10.639145 11.934071 42 H 9.201244 8.524745 10.307919 9.706981 10.545479 43 H 2.926161 4.330490 4.265357 5.333104 5.313325 44 H 9.626973 8.143228 10.322698 8.948733 10.016930 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822727 0.000000 33 H 8.365188 3.259984 0.000000 34 H 10.009673 2.627326 1.778500 0.000000 35 H 8.322273 3.063815 4.282745 4.771182 0.000000 36 H 10.047751 2.501522 4.734904 4.552849 1.775546 37 H 9.103242 2.479564 4.867844 4.902584 1.773849 38 H 8.730615 4.050849 2.616162 3.474964 3.507074 39 H 10.602295 4.330198 4.555172 4.593673 3.572347 40 H 13.987701 4.506190 6.160521 4.657178 6.463535 41 H 13.082083 5.816821 6.625800 6.126918 5.584656 42 H 11.811495 4.952617 3.590003 2.557001 6.883575 43 H 6.650956 5.161249 4.727501 5.458246 5.941000 44 H 10.984488 7.016906 4.779902 5.204900 7.179372 45 H 4.589696 6.865040 5.948887 7.128012 6.740701 46 H 4.605093 5.592468 4.482781 6.021825 3.874620 47 H 2.681210 8.978934 7.731503 9.160132 8.241063 48 H 2.681862 8.068062 6.689260 8.349683 6.136919 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191715 4.734045 2.439374 0.000000 40 H 4.962360 6.160040 6.086265 4.956909 0.000000 41 H 4.547445 6.313543 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533193 5.382647 4.734286 43 H 6.825681 5.584007 6.724877 8.405604 9.386884 44 H 7.340941 8.396268 3.700803 4.737995 7.227834 45 H 8.034534 6.758933 7.502974 9.377169 11.222997 46 H 5.574878 4.973810 4.384888 6.070981 9.526131 47 H 9.775104 8.565859 8.854809 10.818006 13.325722 48 H 7.895005 7.256748 6.444957 8.135532 11.952535 41 42 43 44 45 41 H 0.000000 42 H 6.271140 0.000000 43 H 10.536413 7.683510 0.000000 44 H 5.906505 4.172844 9.360536 0.000000 45 H 11.717895 9.245303 2.262604 10.103098 0.000000 46 H 8.540546 7.981768 4.803116 7.406764 4.302076 47 H 13.269270 11.115434 4.713021 11.243632 2.454192 48 H 10.583669 10.109760 6.354567 8.913584 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621901 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0470836950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1454 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3375 1643. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 Conv=0.61D-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 0.000000597 -0.000002422 -0.000001781 2 9 0.000000362 -0.000002180 -0.000000543 3 9 -0.000000071 0.000000469 -0.000000088 4 8 -0.000000224 0.000001182 0.000000471 5 7 -0.000000137 -0.000000883 0.000002252 6 7 0.000000253 -0.000000022 -0.000001171 7 7 -0.000000505 0.000000101 0.000003211 8 7 -0.000000507 -0.000001022 0.000004293 9 7 -0.000000395 0.000002691 -0.000000032 10 6 -0.000000021 -0.000000040 0.000000079 11 6 0.000000205 -0.000000377 -0.000001357 12 6 -0.000000026 -0.000001099 0.000001091 13 6 -0.000000054 0.000000052 0.000000018 14 6 0.000000180 0.000000796 -0.000002297 15 6 0.000000167 -0.000000841 -0.000001267 16 6 0.000000207 -0.000000958 -0.000000324 17 6 -0.000000166 0.000001273 0.000000355 18 6 0.000000323 -0.000000735 -0.000001128 19 6 0.000000189 -0.000000883 -0.000000268 20 6 -0.000000193 0.000001444 0.000000238 21 6 -0.000000055 -0.000001941 0.000003190 22 6 0.000000474 -0.000001998 -0.000001651 23 6 -0.000000072 0.000000346 -0.000000063 24 6 0.000000115 -0.000000009 -0.000000988 25 6 -0.000000415 -0.000000052 0.000004055 26 6 0.000000142 -0.000000614 -0.000001192 27 6 -0.000000135 0.000001290 -0.000000485 28 6 0.000000087 0.000000018 -0.000000758 29 6 -0.000000406 0.000002022 -0.000000408 30 6 -0.000000199 0.000001376 -0.000000451 31 6 0.000000052 0.000002222 -0.000000390 32 1 0.000000385 -0.000001211 -0.000001689 33 1 -0.000000004 -0.000001209 0.000001139 34 1 0.000000203 -0.000002140 0.000000745 35 1 0.000000044 0.000001648 -0.000002001 36 1 0.000000158 0.000001092 -0.000002337 37 1 0.000000359 0.000000522 -0.000003295 38 1 -0.000000330 0.000001145 0.000001421 39 1 -0.000000366 0.000002108 0.000000525 40 1 0.000000290 -0.000001723 -0.000000554 41 1 -0.000000383 0.000002373 0.000000456 42 1 -0.000000029 -0.000002691 0.000002866 43 1 0.000000563 -0.000002748 -0.000001755 44 1 -0.000000753 0.000000778 0.000004910 45 1 0.000000423 -0.000001612 -0.000001527 46 1 -0.000000172 0.000001793 -0.000000420 47 1 0.000000225 -0.000000384 -0.000001081 48 1 -0.000000386 0.000003053 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004910 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000040 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 DE= -1.14D-11 DEPred=-1.08D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00071 0.00242 0.00321 0.00437 0.00505 Eigenvalues --- 0.00735 0.00963 0.01301 0.01375 0.01473 Eigenvalues --- 0.01746 0.01788 0.01881 0.01998 0.02018 Eigenvalues --- 0.02081 0.02089 0.02106 0.02122 0.02130 Eigenvalues --- 0.02132 0.02149 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02268 0.02391 Eigenvalues --- 0.02446 0.02532 0.02940 0.03773 0.04622 Eigenvalues --- 0.04787 0.04943 0.05387 0.05513 0.05582 Eigenvalues --- 0.05621 0.05847 0.05864 0.06541 0.07229 Eigenvalues --- 0.07997 0.08266 0.08277 0.09437 0.12453 Eigenvalues --- 0.14086 0.15262 0.15409 0.15965 0.15996 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16035 0.16084 0.16132 0.16266 0.17117 Eigenvalues --- 0.18080 0.18958 0.19930 0.20549 0.21968 Eigenvalues --- 0.22337 0.22716 0.23041 0.23876 0.23957 Eigenvalues --- 0.24084 0.24485 0.24892 0.24938 0.25010 Eigenvalues --- 0.25253 0.25437 0.25766 0.25996 0.26473 Eigenvalues --- 0.26814 0.27876 0.28576 0.29546 0.30577 Eigenvalues --- 0.31430 0.31699 0.32813 0.34265 0.34426 Eigenvalues --- 0.34552 0.34662 0.34709 0.34832 0.35115 Eigenvalues --- 0.35216 0.35436 0.35477 0.35507 0.35536 Eigenvalues --- 0.35623 0.35677 0.35715 0.35945 0.36093 Eigenvalues --- 0.36148 0.40743 0.40996 0.41293 0.41833 Eigenvalues --- 0.41986 0.42666 0.43973 0.44357 0.44982 Eigenvalues --- 0.45694 0.46134 0.46476 0.46853 0.47159 Eigenvalues --- 0.47187 0.48018 0.48535 0.49512 0.50570 Eigenvalues --- 0.51251 0.53041 0.53786 0.54999 0.59581 Eigenvalues --- 0.62334 0.63355 1.25631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.77260466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49863 0.50137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 0.00000 -0.00000 0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 -0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 -0.00000 0.00000 0.00000 2.67404 R6 1.84873 -0.00000 -0.00000 0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 -0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 -0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 0.00000 -0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 -0.00000 0.00000 0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 0.00000 0.00000 -0.00000 0.00000 2.97133 R17 2.93940 -0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 0.00000 -0.00000 0.00000 0.00000 2.90992 R20 2.85807 0.00000 -0.00000 0.00000 0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 -0.00000 -0.00000 0.00000 -0.00000 2.05817 R24 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 -0.00000 -0.00000 0.00000 -0.00000 2.06482 R28 2.06600 0.00000 -0.00000 0.00000 0.00000 2.06600 R29 2.62234 -0.00000 -0.00000 0.00000 -0.00000 2.62234 R30 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R31 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 -0.00000 -0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 -0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 0.00000 0.00000 -0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 -0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 -0.00000 -0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R44 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04938 R45 2.62421 0.00000 -0.00000 0.00000 0.00000 2.62421 R46 2.04696 -0.00000 0.00000 -0.00000 0.00000 2.04696 R47 2.65793 0.00000 -0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 -0.00000 0.00000 0.00000 2.70571 A1 1.55726 0.00000 -0.00000 0.00000 0.00000 1.55726 A2 1.87676 0.00000 -0.00000 0.00000 0.00000 1.87676 A3 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A4 1.90635 0.00000 -0.00000 0.00000 0.00000 1.90635 A5 2.27583 -0.00000 -0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 -0.00000 -0.00000 0.00000 -0.00000 1.96332 A7 1.79246 0.00000 0.00000 0.00000 0.00000 1.79246 A8 1.79271 -0.00000 -0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 -0.00000 -0.00000 0.00000 0.00000 1.87047 A10 1.90415 -0.00000 -0.00000 0.00000 0.00000 1.90415 A11 1.93090 0.00000 0.00000 -0.00000 0.00000 1.93090 A12 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A13 1.90960 -0.00000 -0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 0.00000 0.00000 -0.00000 0.00000 1.92845 A15 1.94472 -0.00000 -0.00000 0.00000 0.00000 1.94472 A16 1.97895 0.00000 -0.00000 0.00000 0.00000 1.97895 A17 1.85203 0.00000 -0.00000 0.00000 -0.00000 1.85203 A18 1.91802 -0.00000 -0.00000 -0.00000 -0.00000 1.91802 A19 1.89630 0.00000 0.00000 -0.00000 -0.00000 1.89630 A20 1.86947 -0.00000 0.00000 -0.00000 0.00000 1.86947 A21 1.95467 -0.00000 -0.00000 -0.00000 -0.00000 1.95467 A22 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A23 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A24 1.89597 0.00000 -0.00000 -0.00000 -0.00000 1.89597 A25 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A26 1.90705 -0.00000 -0.00000 0.00000 -0.00000 1.90705 A27 2.14622 -0.00000 0.00000 -0.00000 -0.00000 2.14622 A28 2.10939 0.00000 -0.00000 0.00000 0.00000 2.10939 A29 2.02756 0.00000 -0.00000 0.00000 0.00000 2.02756 A30 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A31 1.93236 0.00000 0.00000 0.00000 0.00000 1.93236 A32 1.91828 -0.00000 -0.00000 0.00000 -0.00000 1.91828 A33 1.89944 -0.00000 0.00000 -0.00000 0.00000 1.89944 A34 1.89597 0.00000 -0.00000 0.00000 -0.00000 1.89597 A35 1.88987 0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10671 0.00000 0.00000 -0.00000 0.00000 2.10671 A38 2.19728 0.00000 -0.00000 0.00000 -0.00000 2.19728 A39 2.08117 -0.00000 -0.00000 -0.00000 -0.00000 2.08117 A40 2.04045 -0.00000 -0.00000 0.00000 0.00000 2.04045 A41 2.16156 0.00000 0.00000 -0.00000 0.00000 2.16156 A42 2.13328 0.00000 0.00000 -0.00000 0.00000 2.13328 A43 2.05839 0.00000 0.00000 -0.00000 0.00000 2.05839 A44 2.09150 -0.00000 -0.00000 0.00000 -0.00000 2.09150 A45 1.99834 0.00000 0.00000 -0.00000 0.00000 1.99834 A46 2.07642 -0.00000 0.00000 -0.00000 -0.00000 2.07642 A47 2.20842 0.00000 -0.00000 0.00000 -0.00000 2.20842 A48 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 A49 2.11183 0.00000 0.00000 -0.00000 0.00000 2.11183 A50 2.12480 -0.00000 -0.00000 0.00000 -0.00000 2.12480 A51 2.06774 -0.00000 0.00000 -0.00000 0.00000 2.06774 A52 2.12103 0.00000 -0.00000 0.00000 0.00000 2.12103 A53 2.09441 -0.00000 -0.00000 0.00000 -0.00000 2.09441 A54 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A55 2.14372 0.00000 -0.00000 0.00000 0.00000 2.14372 A56 2.20979 -0.00000 0.00000 -0.00000 -0.00000 2.20979 A57 1.92721 0.00000 -0.00000 0.00000 -0.00000 1.92721 A58 2.10449 -0.00000 0.00000 -0.00000 0.00000 2.10449 A59 2.25148 -0.00000 -0.00000 -0.00000 -0.00000 2.25148 A60 2.06887 0.00000 0.00000 -0.00000 0.00000 2.06887 A61 2.08466 0.00000 0.00000 -0.00000 0.00000 2.08466 A62 2.12966 -0.00000 -0.00000 0.00000 -0.00000 2.12966 A63 2.12530 -0.00000 -0.00000 0.00000 -0.00000 2.12530 A64 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A65 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A66 2.00357 -0.00000 0.00000 0.00000 0.00000 2.00357 A67 2.12306 0.00000 -0.00000 0.00000 0.00000 2.12306 A68 2.15655 -0.00000 0.00000 -0.00000 -0.00000 2.15655 A69 2.11122 0.00000 -0.00000 0.00000 -0.00000 2.11122 A70 2.10051 -0.00000 -0.00000 0.00000 -0.00000 2.10051 A71 2.07144 -0.00000 0.00000 -0.00000 0.00000 2.07144 A72 2.11100 0.00000 -0.00000 0.00000 -0.00000 2.11100 A73 2.07446 0.00000 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3.13999 D116 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D117 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 -0.00000 0.00000 0.00000 -3.14118 D119 3.13875 -0.00000 -0.00000 -0.00000 -0.00000 3.13875 D120 -0.00208 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D121 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 -0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.060246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786976 2.573206 2 9 0 -3.575329 -1.121618 1.750313 3 9 0 -7.052018 -1.123895 -1.407995 4 8 0 -0.882083 0.264044 -1.287076 5 7 0 -2.113388 2.063888 0.703600 6 7 0 1.549351 -1.024319 0.243231 7 7 0 -1.792715 2.767603 -0.418312 8 7 0 -3.440391 3.816836 0.723913 9 7 0 8.659372 1.015530 -1.650498 10 6 0 -1.571357 -0.221113 -0.150472 11 6 0 -0.894226 -1.580159 0.257943 12 6 0 -1.434170 0.809630 1.006343 13 6 0 -3.057847 -0.467772 -0.480510 14 6 0 -0.816760 -2.550800 -0.934965 15 6 0 0.477708 -1.407050 0.870527 16 6 0 -3.986655 -0.901711 0.470500 17 6 0 -3.548477 -0.268655 -1.777102 18 6 0 2.663055 -0.995921 1.065848 19 6 0 -5.327246 -1.129526 0.193769 20 6 0 -4.886521 -0.483627 -2.107288 21 6 0 -3.096501 2.706232 1.364431 22 6 0 2.422522 -1.378194 2.364394 23 6 0 -5.754060 -0.910636 -1.110506 24 6 0 3.957326 -0.572020 0.501146 25 6 0 -2.619567 3.803937 -0.358979 26 6 0 5.141387 -0.598593 1.260787 27 6 0 4.022620 -0.126361 -0.831294 28 6 0 6.349939 -0.191771 0.713618 29 6 0 5.226676 0.282388 -1.389487 30 6 0 6.401925 0.253348 -0.619597 31 6 0 7.646820 0.673592 -1.188531 32 1 0 -1.536115 -2.020293 1.025665 33 1 0 -0.374381 1.022711 1.159823 34 1 0 -1.860935 0.424490 1.931412 35 1 0 -0.164973 -2.148274 -1.711222 36 1 0 -1.808821 -2.720321 -1.360379 37 1 0 -0.415480 -3.513229 -0.606376 38 1 0 -1.064907 1.222666 -1.355629 39 1 0 -2.850974 0.056612 -2.539195 40 1 0 -6.007449 -1.463953 0.967299 41 1 0 -5.254017 -0.326079 -3.114654 42 1 0 -3.517350 2.339208 2.289738 43 1 0 3.111583 -1.439245 3.193563 44 1 0 -2.622606 4.571427 -1.120433 45 1 0 5.125361 -0.944030 2.288659 46 1 0 3.113835 -0.104353 -1.420325 47 1 0 7.255476 -0.217929 1.309654 48 1 0 5.263758 0.625095 -2.417777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462816 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669644 4.289448 6.325274 0.000000 5 N 5.155786 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758996 3.148585 4.812964 7 N 6.017540 4.796529 6.616910 2.802108 1.362620 8 N 7.243454 5.045793 6.480718 4.817816 2.198676 9 N 9.385654 12.877143 15.858238 9.577900 11.076696 10 C 3.912357 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102538 6.395462 2.405891 3.868339 12 C 3.743356 2.977880 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921417 4.106457 6.413912 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049071 4.334634 16 C 5.266666 1.362157 3.602022 3.753188 3.515429 17 C 6.308346 3.629177 3.625256 2.762887 3.695149 18 C 2.553179 6.277080 10.025913 4.437541 5.684019 19 C 6.568946 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043530 3.876934 6.164604 4.230652 1.347521 22 C 1.724527 6.034662 10.201103 5.191395 5.931327 23 C 7.534811 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187272 5.226531 6.621372 25 C 7.160929 5.442765 6.710483 4.051057 2.100729 26 C 4.725403 8.746104 12.493097 6.596813 7.747969 27 C 4.999160 8.086041 11.134418 4.941282 6.693556 28 C 6.103101 10.022490 13.600829 7.517492 8.758767 29 C 6.319378 9.450125 12.358976 6.109645 7.837812 30 C 6.796020 10.346623 13.547212 7.314535 8.805650 31 C 8.223777 11.738664 14.809962 8.539300 10.038663 32 H 2.778923 2.343315 6.095197 3.315828 4.137330 33 H 3.343544 3.897806 7.469434 2.611637 2.077579 34 H 3.488964 2.315684 6.363684 3.367871 2.063706 35 H 4.398047 4.966566 6.969411 2.552141 5.231635 36 H 4.790003 3.918266 5.481055 3.125803 5.219332 37 H 3.804199 4.610687 7.098954 3.866375 5.975213 38 H 5.274915 4.630849 6.430753 0.978305 2.459145 39 H 6.525035 4.506972 4.507991 2.342512 3.884445 40 H 6.963077 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491317 42 H 5.950063 3.503092 6.177393 4.903522 2.136057 43 H 2.456568 6.848259 11.161209 6.239126 6.765514 44 H 8.094176 6.446675 7.220739 4.648735 3.142316 45 H 4.454895 8.719137 12.727378 7.094695 7.997466 46 H 4.931437 7.472127 10.216858 4.015076 6.044517 47 H 6.800513 10.877369 14.591462 8.555417 9.661760 48 H 7.142126 9.927409 12.480263 6.259410 8.138514 6 7 8 9 10 6 N 0.000000 7 N 5.097619 0.000000 8 N 6.968885 2.262831 0.000000 9 N 7.635417 10.669309 12.644738 0.000000 10 C 3.246376 3.008847 4.534630 10.413797 0.000000 11 C 2.506041 4.490839 5.985619 10.082211 1.572360 12 C 3.584286 2.447827 3.626014 10.439386 1.555465 13 C 4.696788 3.474489 4.467084 11.868541 1.542536 14 C 3.052338 5.431835 7.083932 10.150259 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366603 4.756817 12.965201 2.585050 17 C 5.535397 3.761366 4.791450 12.275859 2.560701 18 C 1.384862 6.018367 7.780206 6.883333 4.473255 19 C 6.877579 5.296713 5.320504 14.269830 3.879487 20 C 6.872971 4.795286 5.347988 13.636251 3.858543 21 C 6.062840 2.209479 1.327390 12.253522 3.631851 22 C 2.320989 6.534471 8.003328 7.794072 4.859470 23 C 7.428683 5.449846 5.573791 14.551588 4.346506 24 C 2.463624 6.712784 8.604528 5.409170 5.578000 25 C 6.407386 1.327099 1.358887 11.690069 4.164523 26 C 3.757577 7.888753 9.665980 4.843262 6.869867 27 C 2.842181 6.508741 8.582774 4.845047 5.636051 28 C 4.894900 8.737390 10.579206 3.518536 7.968340 29 C 4.230363 7.509416 9.595667 3.519805 6.928342 30 C 5.091599 8.574038 10.553419 2.596101 8.001151 31 C 6.489374 9.699637 11.681767 1.164300 9.319488 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954864 2.747149 4.171039 9.460795 2.167192 34 H 4.071738 3.319042 3.932016 11.129072 2.198840 35 H 2.832326 5.337323 7.227779 9.374562 2.850931 36 H 4.089658 5.568218 7.052709 11.118624 2.786809 37 H 3.282844 6.432806 8.040498 10.195724 3.518796 38 H 3.799952 1.948101 4.086213 9.730953 1.947663 39 H 5.317251 3.601046 5.013439 11.584358 2.724068 40 H 7.604128 6.131066 5.876713 15.103520 4.740567 41 H 7.618972 5.368588 5.931912 14.054396 4.728570 42 H 6.416616 3.239046 2.154324 12.866628 4.036924 43 H 3.364104 7.402389 8.755223 7.763299 5.881866 44 H 7.111763 2.106056 2.154017 11.840963 5.001438 45 H 4.120445 8.304438 9.924030 5.643231 7.163658 46 H 2.461984 5.772902 7.932929 5.662164 4.855634 47 H 5.860664 9.683441 11.446571 3.500692 8.946784 48 H 4.857813 7.640813 9.788751 3.503048 7.250899 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477813 5.949696 4.304650 2.232245 19 C 4.456327 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547286 3.671457 6.174206 5.471563 22 C 3.934303 4.637343 6.241537 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588597 7.084290 5.363756 3.597424 25 C 5.687344 3.497878 4.295853 6.630577 6.185401 26 C 6.196595 6.729471 8.383117 6.643188 4.749295 27 C 5.241692 5.833485 7.097367 5.413709 4.135548 28 C 7.390073 7.853715 9.487283 7.722979 5.998718 29 C 6.606704 7.098229 8.367932 6.690041 5.523998 30 C 7.574011 8.022314 9.488237 7.750620 6.330382 31 C 8.951042 9.343466 10.788600 9.060529 7.743704 32 H 1.093223 2.831824 2.644721 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154245 35 H 2.175357 4.212507 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755943 3.804941 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984840 40 H 5.163500 5.107404 3.433464 5.634101 6.486128 41 H 5.652866 5.732685 3.432485 5.421224 7.064194 42 H 5.135212 2.885541 3.970459 6.450122 5.657658 43 H 4.968323 5.523155 7.245995 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384661 6.909928 8.652167 6.948543 4.881205 46 H 4.589023 5.235306 6.253397 4.655131 3.727490 47 H 8.329430 8.755445 10.470517 8.697217 6.895286 48 H 7.067064 7.524686 8.613737 7.018385 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853289 4.589086 5.043035 22 C 6.700105 7.350910 1.374849 8.051854 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849810 1.474353 9.306373 9.220921 25 C 4.969919 4.411344 7.278384 5.654742 5.155470 26 C 9.167201 9.211479 2.517538 10.536256 10.579040 27 C 8.151338 7.631271 2.490723 9.459232 9.007141 28 C 10.363797 10.207263 3.789965 11.726307 11.588819 29 C 9.473495 8.800977 3.772916 10.765011 10.167535 30 C 10.509285 10.031092 4.287254 11.838385 11.409881 31 C 11.856294 11.250285 5.719040 13.171499 12.620139 32 H 2.750378 3.869540 4.322497 3.982235 4.837557 33 H 4.150553 4.513096 3.648250 5.486005 5.770830 34 H 2.900303 4.132955 4.820089 4.177281 5.127372 35 H 4.573738 3.871098 4.127685 5.596061 5.022044 36 H 3.376747 3.034917 5.371946 4.162369 3.877230 37 H 4.553348 4.659777 4.313995 5.517945 5.605482 38 H 4.047756 2.927421 4.968237 5.108911 4.252195 39 H 3.356548 1.083095 6.671483 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831263 7.128703 4.438572 5.401561 43 H 7.621614 8.392508 2.219208 8.961503 9.642712 44 H 5.860626 4.971403 7.982068 6.445391 5.626079 45 H 9.291734 9.603228 2.749710 10.662080 10.944135 46 H 7.391072 6.673880 2.679394 8.654948 8.038747 47 H 11.294124 11.236370 4.664230 12.664955 12.616425 48 H 9.810373 8.880582 4.639719 11.048449 10.215372 21 22 23 24 25 21 C 0.000000 22 C 6.938448 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826153 2.545041 9.850031 0.000000 25 C 2.098229 7.726183 5.711132 7.946342 0.000000 26 C 8.876677 3.036108 11.154872 1.407039 9.068535 27 C 7.970362 3.786796 9.812059 1.406511 7.732333 28 C 9.902383 4.422360 12.261769 2.431939 9.877661 29 C 9.095842 4.971160 11.048877 2.432232 8.661800 30 C 10.008651 5.234671 12.221449 2.813070 9.698553 31 C 11.228009 6.642770 13.494423 4.244870 10.765033 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877887 6.150867 4.662694 3.883663 34 H 2.656019 4.667455 5.117836 6.073784 4.152358 35 H 6.451335 4.888640 5.755910 4.936852 6.578937 36 H 6.207268 5.794782 4.347678 6.428758 6.650267 37 H 7.053626 4.630130 5.960543 5.385049 7.645922 38 H 3.705005 5.724089 5.157442 5.647242 3.173837 39 H 4.724306 7.342588 3.377074 7.482767 4.341583 40 H 5.101154 8.545386 2.165096 10.015467 6.402142 41 H 5.823400 9.489792 2.146708 9.898653 5.620596 42 H 1.080747 7.007619 5.208264 8.218582 3.157079 43 H 7.685767 1.079840 9.869350 2.952367 8.541522 44 H 3.142940 8.543730 6.313407 8.507648 1.081138 45 H 9.043097 2.738535 11.398124 2.167463 9.462404 46 H 7.363594 4.052737 8.909862 2.149940 7.019479 47 H 10.757190 5.080958 13.250850 3.414214 10.792415 48 H 9.409046 5.912271 11.200881 3.414669 8.745885 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728589 2.459456 2.459781 1.431802 32 H 6.831218 6.159124 8.101278 7.541262 8.419549 33 H 5.750002 4.961706 6.847667 6.198298 7.048162 34 H 7.108371 6.523204 8.323536 7.828332 8.649381 35 H 6.276290 4.732689 7.221623 5.922965 7.076976 36 H 7.725129 6.404237 8.789789 7.649530 8.764007 37 H 6.546768 5.587324 7.651494 6.844990 7.788728 38 H 6.977156 5.289398 7.827027 6.361547 7.565376 39 H 8.873950 7.084962 9.762135 8.162182 9.451968 40 H 11.186220 10.277468 12.425290 11.610758 12.627744 41 H 11.281984 9.555606 12.219881 10.639142 11.934070 42 H 9.201258 8.524730 10.307929 9.706966 10.545476 43 H 2.926162 4.330489 4.265357 5.333103 5.313324 44 H 9.626988 8.143208 10.322711 8.948714 10.016926 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365185 3.259984 0.000000 34 H 10.009670 2.627326 1.778500 0.000000 35 H 8.322275 3.063815 4.282745 4.771182 0.000000 36 H 10.047752 2.501522 4.734904 4.552849 1.775546 37 H 9.103245 2.479564 4.867844 4.902584 1.773849 38 H 8.730613 4.050849 2.616162 3.474965 3.507074 39 H 10.602294 4.330198 4.555172 4.593673 3.572346 40 H 13.987700 4.506190 6.160521 4.657178 6.463535 41 H 13.082083 5.816820 6.625800 6.126919 5.584656 42 H 11.811491 4.952617 3.590003 2.557001 6.883575 43 H 6.650956 5.161249 4.727502 5.458248 5.940999 44 H 10.984483 7.016905 4.779902 5.204900 7.179371 45 H 4.589696 6.865038 5.948908 7.128029 6.740689 46 H 4.605093 5.592470 4.482754 6.021806 3.874638 47 H 2.681211 8.978932 7.731517 9.160143 8.241055 48 H 2.681862 8.068063 6.689240 8.349667 6.136931 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191715 4.734045 2.439374 0.000000 40 H 4.962360 6.160040 6.086266 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533193 5.382647 4.734287 43 H 6.825681 5.584006 6.724878 8.405605 9.386884 44 H 7.340940 8.396268 3.700803 4.737995 7.227834 45 H 8.034523 6.758915 7.502987 9.377173 11.223001 46 H 5.574891 4.973832 4.384866 6.070974 9.526125 47 H 9.775096 8.565847 8.854819 10.818010 13.325725 48 H 7.895016 7.256766 6.444940 8.135526 11.952529 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536413 7.683512 0.000000 44 H 5.906505 4.172844 9.360538 0.000000 45 H 11.717898 9.245328 2.262607 10.103126 0.000000 46 H 8.540542 7.981740 4.803114 7.406727 4.302076 47 H 13.269273 11.115453 4.713022 11.243654 2.454193 48 H 10.583665 10.109735 6.354565 8.913550 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471346268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1350 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2260 2162. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 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 0.000000511 -0.000002454 -0.000001752 2 9 0.000000364 -0.000002186 -0.000000524 3 9 -0.000000021 0.000000480 -0.000000077 4 8 -0.000000201 0.000001099 0.000000467 5 7 -0.000000178 -0.000001034 0.000002459 6 7 0.000000091 -0.000000067 -0.000001068 7 7 -0.000000364 0.000000219 0.000002939 8 7 -0.000000294 -0.000001257 0.000004240 9 7 -0.000000377 0.000002695 -0.000000041 10 6 0.000000033 -0.000000089 0.000000074 11 6 0.000000237 -0.000000372 -0.000001317 12 6 0.000000050 -0.000001228 0.000001066 13 6 0.000000029 0.000000090 0.000000039 14 6 0.000000200 0.000000798 -0.000002299 15 6 0.000000376 -0.000000775 -0.000001402 16 6 0.000000104 -0.000000995 -0.000000233 17 6 -0.000000242 0.000001283 0.000000242 18 6 0.000000187 -0.000000712 -0.000001337 19 6 0.000000148 -0.000000872 -0.000000349 20 6 -0.000000262 0.000001421 0.000000281 21 6 -0.000000275 -0.000001609 0.000003150 22 6 0.000000486 -0.000002027 -0.000001535 23 6 -0.000000031 0.000000351 -0.000000050 24 6 0.000000140 -0.000000003 -0.000000991 25 6 -0.000000653 0.000000079 0.000004240 26 6 0.000000260 -0.000000588 -0.000001169 27 6 -0.000000086 0.000001325 -0.000000594 28 6 0.000000119 0.000000118 -0.000001000 29 6 -0.000000169 0.000002007 -0.000000277 30 6 -0.000000136 0.000001404 -0.000000506 31 6 -0.000000293 0.000002106 -0.000000230 32 1 0.000000372 -0.000001207 -0.000001687 33 1 0.000000026 -0.000001190 0.000001141 34 1 0.000000180 -0.000002143 0.000000757 35 1 0.000000036 0.000001645 -0.000001990 36 1 0.000000150 0.000001090 -0.000002341 37 1 0.000000352 0.000000536 -0.000003298 38 1 -0.000000362 0.000001205 0.000001442 39 1 -0.000000337 0.000002121 0.000000514 40 1 0.000000309 -0.000001718 -0.000000560 41 1 -0.000000371 0.000002376 0.000000466 42 1 0.000000011 -0.000002708 0.000002831 43 1 0.000000614 -0.000002752 -0.000001694 44 1 -0.000000723 0.000000732 0.000004920 45 1 0.000000405 -0.000001601 -0.000001487 46 1 -0.000000187 0.000001763 -0.000000415 47 1 0.000000180 -0.000000368 -0.000001071 48 1 -0.000000408 0.000003011 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004920 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000023 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 DE= 1.32D-11 DEPred=-7.06D-12 R=-1.87D+00 Trust test=-1.87D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00074 0.00240 0.00334 0.00415 0.00506 Eigenvalues --- 0.00736 0.00964 0.01302 0.01376 0.01471 Eigenvalues --- 0.01746 0.01777 0.01881 0.01998 0.02018 Eigenvalues --- 0.02081 0.02088 0.02106 0.02123 0.02130 Eigenvalues --- 0.02132 0.02149 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02268 0.02391 Eigenvalues --- 0.02446 0.02527 0.02940 0.03774 0.04627 Eigenvalues --- 0.04776 0.04927 0.05380 0.05513 0.05572 Eigenvalues --- 0.05620 0.05835 0.05854 0.06543 0.07221 Eigenvalues --- 0.08008 0.08256 0.08278 0.09437 0.12419 Eigenvalues --- 0.14076 0.15235 0.15299 0.15965 0.15995 Eigenvalues --- 0.16002 0.16002 0.16006 0.16007 0.16012 Eigenvalues --- 0.16025 0.16079 0.16131 0.16256 0.17114 Eigenvalues --- 0.18086 0.18852 0.19909 0.20443 0.21970 Eigenvalues --- 0.22331 0.22716 0.22987 0.23878 0.23935 Eigenvalues --- 0.24071 0.24493 0.24874 0.24926 0.25005 Eigenvalues --- 0.25246 0.25436 0.25763 0.25975 0.26469 Eigenvalues --- 0.26805 0.27884 0.28536 0.29532 0.30591 Eigenvalues --- 0.31443 0.31691 0.32647 0.34257 0.34425 Eigenvalues --- 0.34552 0.34658 0.34713 0.34827 0.35113 Eigenvalues --- 0.35209 0.35436 0.35472 0.35496 0.35537 Eigenvalues --- 0.35623 0.35677 0.35713 0.35946 0.36097 Eigenvalues --- 0.36120 0.40743 0.40948 0.41227 0.41838 Eigenvalues --- 0.41968 0.42666 0.43953 0.44313 0.44973 Eigenvalues --- 0.45688 0.46140 0.46490 0.46814 0.47155 Eigenvalues --- 0.47165 0.48056 0.48606 0.49533 0.50620 Eigenvalues --- 0.51244 0.53058 0.53698 0.54995 0.59429 Eigenvalues --- 0.62239 0.63262 1.25547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.19248242D-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: 0.66264 0.33736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 -0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 0.00000 -0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 -0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 -0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 -0.00000 -0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 -0.00000 -0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 -0.00000 -0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90992 -0.00000 -0.00000 0.00000 0.00000 2.90992 R20 2.85807 -0.00000 -0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R25 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R26 2.06095 -0.00000 -0.00000 0.00000 -0.00000 2.06095 R27 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R28 2.06600 -0.00000 -0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 -0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.14031 D115 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 -0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D119 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D120 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.262007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760207 -1.786978 2.573205 2 9 0 -3.575330 -1.121619 1.750313 3 9 0 -7.052019 -1.123893 -1.407996 4 8 0 -0.882083 0.264044 -1.287075 5 7 0 -2.113388 2.063888 0.703602 6 7 0 1.549351 -1.024319 0.243230 7 7 0 -1.792715 2.767604 -0.418310 8 7 0 -3.440391 3.816835 0.723916 9 7 0 8.659371 1.015529 -1.650498 10 6 0 -1.571357 -0.221113 -0.150472 11 6 0 -0.894226 -1.580159 0.257942 12 6 0 -1.434170 0.809629 1.006344 13 6 0 -3.057847 -0.467771 -0.480510 14 6 0 -0.816760 -2.550799 -0.934967 15 6 0 0.477708 -1.407051 0.870526 16 6 0 -3.986655 -0.901711 0.470499 17 6 0 -3.548477 -0.268654 -1.777102 18 6 0 2.663055 -0.995922 1.065848 19 6 0 -5.327246 -1.129526 0.193768 20 6 0 -4.886521 -0.483625 -2.107289 21 6 0 -3.096500 2.706231 1.364433 22 6 0 2.422521 -1.378195 2.364393 23 6 0 -5.754060 -0.910634 -1.110507 24 6 0 3.957326 -0.572020 0.501146 25 6 0 -2.619567 3.803938 -0.358976 26 6 0 5.141385 -0.598585 1.260789 27 6 0 4.022621 -0.126369 -0.831297 28 6 0 6.349937 -0.191763 0.713620 29 6 0 5.226677 0.282380 -1.389490 30 6 0 6.401925 0.253347 -0.619597 31 6 0 7.646820 0.673592 -1.188531 32 1 0 -1.536115 -2.020293 1.025664 33 1 0 -0.374381 1.022710 1.159823 34 1 0 -1.860935 0.424488 1.931412 35 1 0 -0.164974 -2.148274 -1.711224 36 1 0 -1.808821 -2.720320 -1.360380 37 1 0 -0.415481 -3.513229 -0.606378 38 1 0 -1.064907 1.222666 -1.355628 39 1 0 -2.850974 0.056613 -2.539195 40 1 0 -6.007449 -1.463954 0.967298 41 1 0 -5.254017 -0.326077 -3.114654 42 1 0 -3.517350 2.339206 2.289739 43 1 0 3.111583 -1.439247 3.193563 44 1 0 -2.622606 4.571428 -1.120429 45 1 0 5.125358 -0.944015 2.288663 46 1 0 3.113837 -0.104367 -1.420330 47 1 0 7.255473 -0.217915 1.309658 48 1 0 5.263761 0.625081 -2.417782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462817 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669643 4.289448 6.325274 0.000000 5 N 5.155786 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758996 3.148585 4.812963 7 N 6.017540 4.796529 6.616910 2.802109 1.362620 8 N 7.243453 5.045793 6.480718 4.817816 2.198676 9 N 9.385654 12.877144 15.858238 9.577900 11.076696 10 C 3.912357 2.905133 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743356 2.977881 6.413093 2.421205 1.458134 13 C 5.063893 2.381570 4.152606 2.433115 2.950156 14 C 3.921417 4.106457 6.413912 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049071 4.334634 16 C 5.266666 1.362157 3.602022 3.753188 3.515430 17 C 6.308346 3.629177 3.625256 2.762887 3.695149 18 C 2.553180 6.277080 10.025913 4.437541 5.684018 19 C 6.568946 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155392 4.699063 21 C 6.043529 3.876934 6.164603 4.230652 1.347521 22 C 1.724527 6.034662 10.201103 5.191395 5.931326 23 C 7.534812 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187272 5.226530 6.621372 25 C 7.160928 5.442765 6.710483 4.051057 2.100729 26 C 4.725403 8.746103 12.493096 6.596811 7.747964 27 C 4.999160 8.086043 11.134419 4.941283 6.693560 28 C 6.103101 10.022489 13.600829 7.517490 8.758763 29 C 6.319378 9.450127 12.358977 6.109646 7.837816 30 C 6.796020 10.346623 13.547212 7.314535 8.805650 31 C 8.223777 11.738664 14.809962 8.539299 10.038663 32 H 2.778923 2.343316 6.095197 3.315828 4.137330 33 H 3.343544 3.897807 7.469434 2.611637 2.077579 34 H 3.488963 2.315684 6.363685 3.367871 2.063706 35 H 4.398047 4.966566 6.969411 2.552141 5.231635 36 H 4.790003 3.918266 5.481055 3.125803 5.219332 37 H 3.804199 4.610687 7.098954 3.866375 5.975213 38 H 5.274915 4.630849 6.430753 0.978305 2.459144 39 H 6.525035 4.506972 4.507991 2.342511 3.884445 40 H 6.963078 2.577889 2.617019 5.859825 5.261075 41 H 8.405763 5.207569 2.604227 4.775153 5.491316 42 H 5.950062 3.503092 6.177393 4.903522 2.136057 43 H 2.456568 6.848259 11.161209 6.239125 6.765514 44 H 8.094175 6.446675 7.220739 4.648736 3.142316 45 H 4.454895 8.719136 12.727378 7.094692 7.997458 46 H 4.931437 7.472130 10.216859 4.015079 6.044526 47 H 6.800513 10.877368 14.591461 8.555415 9.661753 48 H 7.142127 9.927411 12.480264 6.259412 8.138521 6 7 8 9 10 6 N 0.000000 7 N 5.097619 0.000000 8 N 6.968885 2.262831 0.000000 9 N 7.635417 10.669309 12.644738 0.000000 10 C 3.246376 3.008848 4.534630 10.413797 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584286 2.447827 3.626014 10.439386 1.555465 13 C 4.696787 3.474490 4.467084 11.868541 1.542536 14 C 3.052338 5.431835 7.083933 10.150259 2.571437 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366604 4.756817 12.965201 2.585050 17 C 5.535396 3.761366 4.791450 12.275859 2.560701 18 C 1.384862 6.018366 7.780206 6.883333 4.473255 19 C 6.877579 5.296713 5.320504 14.269830 3.879487 20 C 6.872971 4.795286 5.347988 13.636250 3.858543 21 C 6.062840 2.209479 1.327390 12.253522 3.631851 22 C 2.320989 6.534470 8.003327 7.794072 4.859470 23 C 7.428683 5.449846 5.573791 14.551588 4.346506 24 C 2.463624 6.712783 8.604527 5.409170 5.577999 25 C 6.407386 1.327100 1.358887 11.690068 4.164523 26 C 3.757577 7.888748 9.665974 4.843262 6.869865 27 C 2.842181 6.508745 8.582779 4.845047 5.636052 28 C 4.894900 8.737385 10.579201 3.518536 7.968338 29 C 4.230362 7.509420 9.595672 3.519805 6.928343 30 C 5.091599 8.574038 10.553419 2.596101 8.001151 31 C 6.489374 9.699636 11.681767 1.164300 9.319488 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954863 2.747149 4.171039 9.460795 2.167192 34 H 4.071738 3.319042 3.932016 11.129072 2.198840 35 H 2.832326 5.337323 7.227779 9.374562 2.850931 36 H 4.089658 5.568219 7.052709 11.118624 2.786809 37 H 3.282844 6.432806 8.040498 10.195723 3.518796 38 H 3.799952 1.948101 4.086213 9.730953 1.947663 39 H 5.317251 3.601046 5.013439 11.584358 2.724068 40 H 7.604128 6.131066 5.876713 15.103520 4.740567 41 H 7.618972 5.368588 5.931912 14.054396 4.728570 42 H 6.416616 3.239046 2.154324 12.866629 4.036924 43 H 3.364104 7.402389 8.755222 7.763299 5.881866 44 H 7.111763 2.106056 2.154017 11.840963 5.001438 45 H 4.120446 8.304429 9.924020 5.643231 7.163655 46 H 2.461983 5.772912 7.932939 5.662164 4.855637 47 H 5.860664 9.683434 11.446563 3.500692 8.946782 48 H 4.857813 7.640820 9.788759 3.503048 7.250901 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477813 5.949696 4.304650 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471562 22 C 3.934303 4.637342 6.241537 4.770086 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588596 7.084290 5.363756 3.597424 25 C 5.687344 3.497878 4.295854 6.630578 6.185401 26 C 6.196595 6.729468 8.383116 6.643190 4.749295 27 C 5.241692 5.833488 7.097368 5.413706 4.135548 28 C 7.390074 7.853712 9.487282 7.722981 5.998718 29 C 6.606704 7.098232 8.367933 6.690039 5.523998 30 C 7.574011 8.022314 9.488237 7.750620 6.330382 31 C 8.951042 9.343466 10.788600 9.060529 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110833 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154245 35 H 2.175356 4.212507 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755943 3.804941 3.775028 39 H 3.785744 3.891684 2.134469 3.675619 4.984840 40 H 5.163500 5.107405 3.433464 5.634101 6.486129 41 H 5.652866 5.732685 3.432485 5.421225 7.064194 42 H 5.135212 2.885541 3.970459 6.450122 5.657658 43 H 4.968323 5.523155 7.245995 5.806219 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384661 6.909922 8.652165 6.948547 4.881205 46 H 4.589023 5.235313 6.253400 4.655126 3.727490 47 H 8.329430 8.755441 10.470515 8.697220 6.895286 48 H 7.067063 7.524691 8.613739 7.018382 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869819 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822138 4.350111 6.853289 4.589086 5.043035 22 C 6.700106 7.350910 1.374849 8.051854 8.615004 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950879 7.849810 1.474353 9.306373 9.220920 25 C 4.969919 4.411344 7.278384 5.654743 5.155470 26 C 9.167200 9.211478 2.517538 10.536255 10.579039 27 C 8.151339 7.631272 2.490723 9.459233 9.007141 28 C 10.363796 10.207262 3.789965 11.726306 11.588818 29 C 9.473496 8.800977 3.772916 10.765012 10.167535 30 C 10.509285 10.031091 4.287254 11.838385 11.409880 31 C 11.856294 11.250285 5.719040 13.171499 12.620139 32 H 2.750378 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648249 5.486005 5.770830 34 H 2.900303 4.132955 4.820088 4.177282 5.127372 35 H 4.573738 3.871098 4.127685 5.596061 5.022045 36 H 3.376747 3.034917 5.371946 4.162369 3.877230 37 H 4.553348 4.659777 4.313995 5.517945 5.605482 38 H 4.047756 2.927421 4.968237 5.108910 4.252194 39 H 3.356548 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746122 4.831263 7.128702 4.438572 5.401561 43 H 7.621614 8.392508 2.219208 8.961503 9.642713 44 H 5.860626 4.971403 7.982067 6.445391 5.626079 45 H 9.291732 9.603227 2.749710 10.662079 10.944134 46 H 7.391074 6.673882 2.679394 8.654949 8.038749 47 H 11.294123 11.236369 4.664230 12.664954 12.616423 48 H 9.810375 8.880583 4.639719 11.048451 10.215373 21 22 23 24 25 21 C 0.000000 22 C 6.938448 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826152 2.545041 9.850031 0.000000 25 C 2.098229 7.726182 5.711133 7.946341 0.000000 26 C 8.876672 3.036108 11.154871 1.407039 9.068529 27 C 7.970366 3.786796 9.812060 1.406511 7.732338 28 C 9.902379 4.422360 12.261768 2.431939 9.877656 29 C 9.095847 4.971160 11.048878 2.432232 8.661805 30 C 10.008651 5.234671 12.221449 2.813070 9.698553 31 C 11.228009 6.642771 13.494423 4.244871 10.765033 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877886 6.150867 4.662693 3.883663 34 H 2.656019 4.667455 5.117836 6.073784 4.152358 35 H 6.451335 4.888640 5.755910 4.936852 6.578938 36 H 6.207268 5.794782 4.347679 6.428758 6.650267 37 H 7.053626 4.630130 5.960543 5.385049 7.645922 38 H 3.705005 5.724089 5.157442 5.647241 3.173837 39 H 4.724306 7.342588 3.377074 7.482767 4.341583 40 H 5.101154 8.545386 2.165096 10.015467 6.402142 41 H 5.823400 9.489792 2.146708 9.898653 5.620596 42 H 1.080747 7.007619 5.208264 8.218582 3.157079 43 H 7.685766 1.079840 9.869350 2.952367 8.541522 44 H 3.142940 8.543729 6.313407 8.507647 1.081138 45 H 9.043088 2.738535 11.398123 2.167463 9.462394 46 H 7.363603 4.052738 8.909863 2.149940 7.019490 47 H 10.757183 5.080958 13.250849 3.414214 10.792407 48 H 9.409054 5.912271 11.200882 3.414669 8.745894 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728589 2.459456 2.459781 1.431802 32 H 6.831218 6.159123 8.101278 7.541262 8.419549 33 H 5.749997 4.961710 6.847664 6.198301 7.048161 34 H 7.108368 6.523207 8.323533 7.828335 8.649381 35 H 6.276292 4.732686 7.221625 5.922962 7.076976 36 H 7.725131 6.404235 8.789790 7.649529 8.764006 37 H 6.546771 5.587321 7.651497 6.844987 7.788728 38 H 6.977153 5.289401 7.827025 6.361550 7.565375 39 H 8.873949 7.084963 9.762134 8.162183 9.451968 40 H 11.186219 10.277469 12.425289 11.610758 12.627744 41 H 11.281983 9.555606 12.219880 10.639143 11.934070 42 H 9.201253 8.524734 10.307925 9.706970 10.545476 43 H 2.926162 4.330489 4.265357 5.333103 5.313324 44 H 9.626982 8.143214 10.322706 8.948719 10.016926 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365185 3.259984 0.000000 34 H 10.009670 2.627326 1.778500 0.000000 35 H 8.322275 3.063815 4.282745 4.771182 0.000000 36 H 10.047752 2.501522 4.734904 4.552849 1.775546 37 H 9.103245 2.479564 4.867843 4.902584 1.773849 38 H 8.730613 4.050849 2.616162 3.474964 3.507074 39 H 10.602294 4.330198 4.555172 4.593673 3.572346 40 H 13.987700 4.506190 6.160521 4.657178 6.463535 41 H 13.082082 5.816820 6.625800 6.126919 5.584656 42 H 11.811491 4.952617 3.590003 2.557001 6.883575 43 H 6.650956 5.161249 4.727502 5.458248 5.940999 44 H 10.984483 7.016906 4.779902 5.204900 7.179372 45 H 4.589696 6.865039 5.948900 7.128023 6.740693 46 H 4.605093 5.592469 4.482762 6.021812 3.874632 47 H 2.681211 8.978933 7.731512 9.160139 8.241058 48 H 2.681862 8.068063 6.689246 8.349671 6.136927 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838577 0.000000 39 H 3.191715 4.734045 2.439374 0.000000 40 H 4.962360 6.160040 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533193 5.382647 4.734287 43 H 6.825681 5.584006 6.724878 8.405605 9.386885 44 H 7.340940 8.396268 3.700803 4.737995 7.227835 45 H 8.034526 6.758921 7.502982 9.377171 11.223000 46 H 5.574887 4.973825 4.384873 6.070975 9.526127 47 H 9.775099 8.565851 8.854815 10.818008 13.325724 48 H 7.895012 7.256761 6.444945 8.135528 11.952531 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536413 7.683512 0.000000 44 H 5.906505 4.172844 9.360537 0.000000 45 H 11.717897 9.245320 2.262606 10.103116 0.000000 46 H 8.540543 7.981748 4.803115 7.406738 4.302076 47 H 13.269272 11.115446 4.713021 11.243646 2.454193 48 H 10.583666 10.109742 6.354566 8.913560 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0471205721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1280 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3333 2920. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 2 cycles NFock= 2 Conv=0.76D-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 0.000000424 -0.000002479 -0.000001695 2 9 0.000000387 -0.000002181 -0.000000501 3 9 0.000000027 0.000000487 -0.000000066 4 8 -0.000000178 0.000001060 0.000000456 5 7 -0.000000207 -0.000001200 0.000002668 6 7 0.000000021 -0.000000129 -0.000000935 7 7 -0.000000206 0.000000319 0.000002638 8 7 -0.000000107 -0.000001457 0.000004186 9 7 -0.000000450 0.000002671 -0.000000008 10 6 0.000000086 -0.000000112 0.000000054 11 6 0.000000265 -0.000000390 -0.000001284 12 6 0.000000113 -0.000001359 0.000001045 13 6 0.000000097 0.000000116 0.000000106 14 6 0.000000205 0.000000819 -0.000002289 15 6 0.000000527 -0.000000699 -0.000001543 16 6 0.000000016 -0.000001025 -0.000000188 17 6 -0.000000320 0.000001293 0.000000128 18 6 0.000000087 -0.000000672 -0.000001548 19 6 0.000000121 -0.000000859 -0.000000413 20 6 -0.000000302 0.000001404 0.000000313 21 6 -0.000000495 -0.000001246 0.000003086 22 6 0.000000537 -0.000002034 -0.000001486 23 6 -0.000000020 0.000000348 -0.000000036 24 6 0.000000131 0.000000004 -0.000000986 25 6 -0.000000884 0.000000160 0.000004467 26 6 0.000000256 -0.000000612 -0.000001147 27 6 -0.000000115 0.000001329 -0.000000583 28 6 0.000000135 0.000000087 -0.000000932 29 6 -0.000000251 0.000002018 -0.000000310 30 6 -0.000000216 0.000001383 -0.000000481 31 6 -0.000000057 0.000002185 -0.000000335 32 1 0.000000354 -0.000001209 -0.000001686 33 1 0.000000044 -0.000001169 0.000001140 34 1 0.000000155 -0.000002136 0.000000779 35 1 0.000000030 0.000001639 -0.000001984 36 1 0.000000140 0.000001086 -0.000002346 37 1 0.000000349 0.000000539 -0.000003301 38 1 -0.000000376 0.000001250 0.000001440 39 1 -0.000000317 0.000002126 0.000000508 40 1 0.000000324 -0.000001714 -0.000000562 41 1 -0.000000356 0.000002376 0.000000473 42 1 0.000000044 -0.000002739 0.000002818 43 1 0.000000643 -0.000002756 -0.000001651 44 1 -0.000000692 0.000000676 0.000004931 45 1 0.000000410 -0.000001623 -0.000001489 46 1 -0.000000178 0.000001779 -0.000000398 47 1 0.000000203 -0.000000387 -0.000001071 48 1 -0.000000403 0.000003035 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000055 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= -1.82D-11 DEPred=-1.26D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00076 0.00242 0.00318 0.00442 0.00514 Eigenvalues --- 0.00734 0.00964 0.01299 0.01386 0.01474 Eigenvalues --- 0.01746 0.01780 0.01885 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02107 0.02122 0.02130 Eigenvalues --- 0.02132 0.02150 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02268 0.02391 Eigenvalues --- 0.02446 0.02531 0.02942 0.03774 0.04741 Eigenvalues --- 0.04812 0.04938 0.05409 0.05513 0.05618 Eigenvalues --- 0.05688 0.05844 0.05866 0.06540 0.07245 Eigenvalues --- 0.07981 0.08273 0.08275 0.09432 0.12472 Eigenvalues --- 0.14031 0.15238 0.15367 0.15963 0.15993 Eigenvalues --- 0.16002 0.16003 0.16006 0.16007 0.16017 Eigenvalues --- 0.16020 0.16089 0.16131 0.16268 0.17116 Eigenvalues --- 0.18058 0.18943 0.19836 0.20515 0.21972 Eigenvalues --- 0.22335 0.22714 0.23058 0.23885 0.23966 Eigenvalues --- 0.24075 0.24495 0.24862 0.24913 0.24998 Eigenvalues --- 0.25219 0.25448 0.25761 0.25980 0.26464 Eigenvalues --- 0.26785 0.27983 0.28579 0.29566 0.30424 Eigenvalues --- 0.31375 0.31784 0.32821 0.34365 0.34426 Eigenvalues --- 0.34552 0.34669 0.34716 0.34842 0.35119 Eigenvalues --- 0.35226 0.35436 0.35476 0.35510 0.35539 Eigenvalues --- 0.35625 0.35672 0.35696 0.35942 0.36114 Eigenvalues --- 0.36154 0.40719 0.41154 0.41234 0.41824 Eigenvalues --- 0.41969 0.42736 0.43988 0.44444 0.45004 Eigenvalues --- 0.45692 0.46142 0.46515 0.46815 0.47137 Eigenvalues --- 0.47175 0.48081 0.48920 0.49493 0.51065 Eigenvalues --- 0.51281 0.53169 0.53722 0.55002 0.59461 Eigenvalues --- 0.62517 0.63556 1.25739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.07374825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.62099853D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 0.00000 0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 0.00000 0.00000 2.57410 R4 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 0.00000 0.00000 0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 0.00000 0.00000 2.75547 R9 2.54645 0.00000 0.00000 0.00000 0.00000 2.54645 R10 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 0.00000 0.00000 0.00000 0.00000 2.50785 R13 2.50840 -0.00000 0.00000 -0.00000 -0.00000 2.50840 R14 2.56792 -0.00000 0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 -0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 -0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 -0.00000 0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 0.00000 0.00000 -0.00000 -0.00000 2.05817 R24 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R26 2.06095 -0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 -0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 -0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 0.00000 0.00000 0.00000 0.00000 2.59809 R33 2.78612 0.00000 0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 -0.00000 0.00000 -0.00000 -0.00000 2.62612 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65892 0.00000 0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 -0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R44 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 -0.00000 0.00000 0.00000 0.00000 2.62421 R46 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R47 2.65793 0.00000 0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 -0.00000 0.00000 -0.00000 -0.00000 1.55726 A2 1.87676 -0.00000 0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A4 1.90635 -0.00000 0.00000 -0.00000 -0.00000 1.90635 A5 2.27583 0.00000 0.00000 0.00000 0.00000 2.27583 A6 1.96332 0.00000 0.00000 -0.00000 -0.00000 1.96332 A7 1.79246 -0.00000 0.00000 -0.00000 -0.00000 1.79246 A8 1.79271 0.00000 0.00000 0.00000 0.00000 1.79271 A9 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A10 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A11 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A13 1.90960 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94472 -0.00000 0.00000 0.00000 0.00000 1.94472 A16 1.97895 0.00000 0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 0.00000 0.00000 -0.00000 -0.00000 1.85202 A18 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A19 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A20 1.86947 0.00000 0.00000 0.00000 0.00000 1.86947 A21 1.95467 -0.00000 0.00000 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2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 A41 2.16156 -0.00000 0.00000 0.00000 0.00000 2.16156 A42 2.13328 -0.00000 0.00000 0.00000 0.00000 2.13328 A43 2.05839 -0.00000 0.00000 0.00000 0.00000 2.05839 A44 2.09150 0.00000 0.00000 -0.00000 -0.00000 2.09150 A45 1.99834 0.00000 0.00000 0.00000 0.00000 1.99835 A46 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A47 2.20842 -0.00000 0.00000 -0.00000 -0.00000 2.20842 A48 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 A49 2.11183 -0.00000 0.00000 0.00000 0.00000 2.11183 A50 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A51 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 A52 2.12103 -0.00000 0.00000 -0.00000 -0.00000 2.12103 A53 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A54 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14371 A56 2.20979 0.00000 0.00000 0.00000 0.00000 2.20980 A57 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A58 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A59 2.25148 0.00000 0.00000 -0.00000 -0.00000 2.25148 A60 2.06887 -0.00000 0.00000 0.00000 0.00000 2.06887 A61 2.08466 -0.00000 0.00000 0.00000 0.00000 2.08466 A62 2.12966 0.00000 0.00000 -0.00000 -0.00000 2.12966 A63 2.12530 0.00000 0.00000 -0.00000 -0.00000 2.12530 A64 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A65 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A66 2.00357 0.00000 0.00000 0.00000 0.00000 2.00357 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15655 0.00000 0.00000 0.00000 0.00000 2.15655 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A71 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A72 2.11100 -0.00000 0.00000 -0.00000 -0.00000 2.11100 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07446 A74 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A75 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A76 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A77 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A78 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A79 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09831 0.00000 0.00000 -0.00000 -0.00000 2.09831 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D1 0.00650 -0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.11339 -0.00000 0.00000 -0.00000 -0.00000 3.11339 D3 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D4 3.13521 0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.79442 -0.00000 0.00000 -0.00000 -0.00000 -2.79442 D6 -0.71685 0.00000 0.00000 -0.00000 -0.00000 -0.71686 D7 1.40812 -0.00000 0.00000 -0.00000 -0.00000 1.40812 D8 3.12140 -0.00000 0.00000 -0.00000 -0.00000 3.12139 D9 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D10 -0.99039 -0.00000 0.00000 -0.00000 -0.00000 -0.99039 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1.12113 D48 -3.09927 0.00000 0.00000 0.00000 0.00000 -3.09927 D49 0.04758 0.00000 0.00000 0.00000 0.00000 0.04758 D50 1.12707 0.00000 0.00000 0.00000 0.00000 1.12707 D51 -2.00927 0.00000 0.00000 0.00000 0.00000 -2.00927 D52 -0.98866 -0.00000 0.00000 0.00000 0.00000 -0.98866 D53 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 D54 1.12785 0.00000 0.00000 -0.00000 -0.00000 1.12784 D55 -0.97691 0.00000 0.00000 -0.00000 -0.00000 -0.97691 D56 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D58 3.09766 -0.00000 0.00000 -0.00000 -0.00000 3.09766 D59 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D60 -3.12103 -0.00000 0.00000 -0.00000 -0.00000 -3.12103 D61 1.05740 -0.00000 0.00000 -0.00000 -0.00000 1.05740 D62 -1.02969 -0.00000 0.00000 -0.00000 -0.00000 -1.02969 D63 1.96380 0.00000 0.00000 0.00000 0.00000 1.96380 D64 -1.21712 0.00000 0.00000 -0.00000 -0.00000 -1.21712 D65 -2.13021 0.00000 0.00000 0.00000 0.00000 -2.13021 D66 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0.00000 0.00000 -0.00763 D85 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D86 -3.13824 0.00000 0.00000 0.00001 0.00001 -3.13823 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D88 0.00061 0.00000 0.00000 0.00000 0.00000 0.00062 D89 -3.07314 0.00000 0.00000 0.00007 0.00007 -3.07306 D90 0.06915 0.00000 0.00000 0.00007 0.00007 0.06922 D91 0.07131 0.00000 0.00000 0.00008 0.00008 0.07139 D92 -3.06959 0.00000 0.00000 0.00008 0.00008 -3.06951 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D95 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D101 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13801 D102 0.00873 0.00000 0.00000 0.00001 0.00001 0.00874 D103 0.00289 -0.00000 0.00000 0.00000 0.00000 0.00290 D104 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13354 D105 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D106 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D107 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00225 D108 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D109 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D110 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D111 3.13490 0.00000 0.00000 -0.00001 -0.00001 3.13490 D112 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D113 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D114 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14030 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D119 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D120 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D121 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.075128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786963 2.573216 2 9 0 -3.575330 -1.121603 1.750320 3 9 0 -7.052016 -1.123907 -1.407992 4 8 0 -0.882083 0.264035 -1.287078 5 7 0 -2.113388 2.063893 0.703587 6 7 0 1.549350 -1.024320 0.243236 7 7 0 -1.792715 2.767602 -0.418330 8 7 0 -3.440395 3.816838 0.723887 9 7 0 8.659368 1.015539 -1.650494 10 6 0 -1.571356 -0.221114 -0.150472 11 6 0 -0.894226 -1.580157 0.257952 12 6 0 -1.434169 0.809637 1.006337 13 6 0 -3.057846 -0.467774 -0.480508 14 6 0 -0.816759 -2.550805 -0.934950 15 6 0 0.477708 -1.407044 0.870536 16 6 0 -3.986655 -0.901707 0.470504 17 6 0 -3.548475 -0.268669 -1.777103 18 6 0 2.663055 -0.995919 1.065852 19 6 0 -5.327246 -1.129524 0.193773 20 6 0 -4.886519 -0.483644 -2.107288 21 6 0 -3.096502 2.706239 1.364412 22 6 0 2.422522 -1.378182 2.364401 23 6 0 -5.754059 -0.910645 -1.110504 24 6 0 3.957326 -0.572020 0.501149 25 6 0 -2.619570 3.803934 -0.359005 26 6 0 5.141400 -0.598666 1.260765 27 6 0 4.022605 -0.126290 -0.831269 28 6 0 6.349952 -0.191841 0.713596 29 6 0 5.226660 0.282462 -1.389461 30 6 0 6.401923 0.253352 -0.619594 31 6 0 7.646818 0.673599 -1.188528 32 1 0 -1.536116 -2.020286 1.025676 33 1 0 -0.374380 1.022720 1.159813 34 1 0 -1.860932 0.424503 1.931409 35 1 0 -0.164973 -2.148284 -1.711210 36 1 0 -1.808820 -2.720331 -1.360362 37 1 0 -0.415478 -3.513232 -0.606355 38 1 0 -1.064909 1.222657 -1.355638 39 1 0 -2.850972 0.056593 -2.539198 40 1 0 -6.007449 -1.463946 0.967305 41 1 0 -5.254014 -0.326104 -3.114655 42 1 0 -3.517352 2.339220 2.289721 43 1 0 3.111583 -1.439223 3.193572 44 1 0 -2.622609 4.571418 -1.120463 45 1 0 5.125385 -0.944165 2.288616 46 1 0 3.113810 -0.104229 -1.420281 47 1 0 7.255500 -0.218056 1.309613 48 1 0 5.263732 0.625226 -2.417733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462819 0.000000 3 F 8.793208 4.697051 0.000000 4 O 4.669645 4.289448 6.325273 0.000000 5 N 5.155789 3.657911 6.245869 2.952684 0.000000 6 N 2.575496 5.342576 8.758994 3.148585 4.812965 7 N 6.017543 4.796528 6.616912 2.802110 1.362620 8 N 7.243457 5.045788 6.480716 4.817815 2.198676 9 N 9.385653 12.877141 15.858236 9.577898 11.076688 10 C 3.912359 2.905134 5.695088 1.415041 2.498894 11 C 2.853133 3.102540 6.395461 2.405891 3.868339 12 C 3.743358 2.977880 6.413095 2.421205 1.458134 13 C 5.063894 2.381569 4.152606 2.433115 2.950156 14 C 3.921416 4.106459 6.413910 2.837532 5.065717 15 C 1.767276 4.157236 7.872014 3.049071 4.334634 16 C 5.266667 1.362157 3.602022 3.753188 3.515429 17 C 6.308347 3.629177 3.625256 2.762887 3.695150 18 C 2.553179 6.277081 10.025912 4.437541 5.684021 19 C 6.568947 2.343524 2.353831 4.888190 4.559244 20 C 7.449247 4.123997 2.363965 4.155391 4.699065 21 C 6.043533 3.876929 6.164604 4.230652 1.347521 22 C 1.724528 6.034664 10.201102 5.191396 5.931329 23 C 7.534812 3.602176 1.348582 5.014698 5.039175 24 C 3.998889 7.655285 11.187270 5.226531 6.621374 25 C 7.160932 5.442761 6.710482 4.051057 2.100729 26 C 4.725402 8.746115 12.493100 6.596826 7.748007 27 C 4.999159 8.086030 11.134410 4.941263 6.693511 28 C 6.103101 10.022499 13.600832 7.517503 8.758799 29 C 6.319377 9.450114 12.358969 6.109629 7.837771 30 C 6.796019 10.346622 13.547210 7.314533 8.805645 31 C 8.223776 11.738662 14.809960 8.539298 10.038657 32 H 2.778925 2.343317 6.095195 3.315829 4.137331 33 H 3.343548 3.897808 7.469435 2.611636 2.077579 34 H 3.488964 2.315685 6.363688 3.367871 2.063706 35 H 4.398047 4.966568 6.969408 2.552140 5.231634 36 H 4.790002 3.918269 5.481054 3.125804 5.219333 37 H 3.804197 4.610691 7.098954 3.866375 5.975213 38 H 5.274918 4.630847 6.430751 0.978305 2.459145 39 H 6.525036 4.506972 4.507991 2.342511 3.884448 40 H 6.963079 2.577889 2.617018 5.859824 5.261075 41 H 8.405763 5.207569 2.604228 4.775152 5.491319 42 H 5.950065 3.503086 6.177393 4.903521 2.136057 43 H 2.456569 6.848261 11.161209 6.239125 6.765513 44 H 8.094179 6.446671 7.220737 4.648735 3.142316 45 H 4.454894 8.719157 12.727385 7.094717 7.997535 46 H 4.931436 7.472105 10.216845 4.015037 6.044432 47 H 6.800513 10.877385 14.591469 8.555435 9.661812 48 H 7.142126 9.927391 12.480252 6.259383 8.138446 6 7 8 9 10 6 N 0.000000 7 N 5.097621 0.000000 8 N 6.968887 2.262831 0.000000 9 N 7.635417 10.669301 12.644731 0.000000 10 C 3.246376 3.008848 4.534629 10.413794 0.000000 11 C 2.506040 4.490841 5.985618 10.082211 1.572360 12 C 3.584286 2.447827 3.626014 10.439379 1.555465 13 C 4.696787 3.474490 4.467081 11.868538 1.542536 14 C 3.052335 5.431836 7.083931 10.150261 2.571437 15 C 1.299385 4.923786 6.531614 8.897420 2.578285 16 C 5.542025 4.366604 4.756813 12.965199 2.585050 17 C 5.535395 3.761369 4.791450 12.275857 2.560700 18 C 1.384862 6.018370 7.780210 6.883333 4.473255 19 C 6.877579 5.296713 5.320500 14.269828 3.879487 20 C 6.872969 4.795290 5.347987 13.636248 3.858543 21 C 6.062842 2.209479 1.327390 12.253515 3.631851 22 C 2.320989 6.534473 8.003332 7.794071 4.859471 23 C 7.428682 5.449849 5.573789 14.551586 4.346506 24 C 2.463624 6.712785 8.604532 5.409169 5.577999 25 C 6.407388 1.327100 1.358887 11.690062 4.164522 26 C 3.757575 7.888794 9.666029 4.843262 6.869879 27 C 2.842183 6.508692 8.582723 4.845047 5.636034 28 C 4.894899 8.737424 10.579249 3.518536 7.968350 29 C 4.230365 7.509370 9.595619 3.519805 6.928327 30 C 5.091599 8.574034 10.553417 2.596102 8.001149 31 C 6.489375 9.699630 11.681762 1.164300 9.319485 32 H 3.335306 5.007482 6.147306 10.969322 2.149788 33 H 2.954864 2.747148 4.171040 9.460787 2.167192 34 H 4.071736 3.319042 3.932016 11.129064 2.198841 35 H 2.832324 5.337323 7.227777 9.374565 2.850930 36 H 4.089656 5.568221 7.052709 11.118627 2.786810 37 H 3.282840 6.432807 8.040497 10.195726 3.518796 38 H 3.799954 1.948103 4.086213 9.730951 1.947662 39 H 5.317249 3.601050 5.013440 11.584356 2.724068 40 H 7.604128 6.131066 5.876708 15.103518 4.740567 41 H 7.618970 5.368592 5.931912 14.054393 4.728570 42 H 6.416616 3.239046 2.154324 12.866621 4.036923 43 H 3.364105 7.402388 8.755224 7.763295 5.881866 44 H 7.111765 2.106056 2.154017 11.840956 5.001438 45 H 4.120441 8.304510 9.924118 5.643232 7.163679 46 H 2.461989 5.772807 7.932832 5.662164 4.855601 47 H 5.860662 9.683497 11.446642 3.500692 8.946801 48 H 4.857817 7.640735 9.788666 3.503048 7.250875 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539861 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899703 2.498722 0.000000 16 C 3.173104 3.119455 1.398359 3.839671 4.510646 17 C 3.592560 3.657946 1.400542 3.657819 4.951367 18 C 3.694359 4.477814 5.949696 4.304647 2.232245 19 C 4.456327 4.424551 2.458199 4.861949 5.850855 20 C 4.768134 4.825552 2.447593 4.712800 6.204436 21 C 4.944439 2.547287 3.671456 6.174206 5.471562 22 C 3.934303 4.637344 6.241537 4.770084 2.452503 23 C 5.093024 5.108995 2.804031 5.205562 6.557884 24 C 4.961153 5.588596 7.084289 5.363754 3.597424 25 C 5.687345 3.497878 4.295852 6.630577 6.185402 26 C 6.196592 6.729499 8.383126 6.643167 4.749293 27 C 5.241694 5.833450 7.097354 5.413729 4.135549 28 C 7.390071 7.853737 9.487291 7.722963 5.998717 29 C 6.606706 7.098197 8.367921 6.690059 5.523999 30 C 7.574011 8.022309 9.488235 7.750620 6.330382 31 C 8.951042 9.343461 10.788598 9.060531 7.743705 32 H 1.093223 2.831825 2.644720 2.154758 2.110834 33 H 2.803313 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836565 4.261310 3.154243 35 H 2.175356 4.212507 3.564752 1.090609 2.761863 36 H 2.180692 4.266415 2.721805 1.092657 3.453959 37 H 2.170945 4.725008 4.033951 1.093282 2.723052 38 H 3.238607 2.426080 2.755941 3.804941 3.775029 39 H 3.785743 3.891686 2.134470 3.675617 4.984839 40 H 5.163500 5.107406 3.433464 5.634102 6.486128 41 H 5.652864 5.732687 3.432485 5.421222 7.064192 42 H 5.135211 2.885542 3.970457 6.450120 5.657657 43 H 4.968323 5.523154 7.245994 5.806219 3.512098 44 H 6.536759 4.481815 5.098278 7.349938 7.022682 45 H 6.384654 6.909979 8.652183 6.948507 4.881200 46 H 4.589028 5.235240 6.253373 4.655174 3.727493 47 H 8.329426 8.755482 10.470530 8.697191 6.895284 48 H 7.067068 7.524635 8.613719 7.018418 6.152143 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676973 6.869817 0.000000 19 C 1.387683 2.790958 8.038861 0.000000 20 C 2.762163 1.394847 8.205322 2.430285 0.000000 21 C 3.822135 4.350112 6.853292 4.589084 5.043036 22 C 6.700107 7.350910 1.374849 8.051854 8.615004 23 C 2.371367 2.391879 8.694343 1.389682 1.388717 24 C 7.950879 7.849809 1.474353 9.306372 9.220919 25 C 4.969916 4.411344 7.278388 5.654740 5.155470 26 C 9.167210 9.211486 2.517538 10.536263 10.579044 27 C 8.151327 7.631260 2.490722 9.459223 9.007131 28 C 10.363805 10.207269 3.789965 11.726313 11.588823 29 C 9.473484 8.800966 3.772916 10.765002 10.167526 30 C 10.509283 10.031089 4.287253 11.838383 11.409878 31 C 11.856292 11.250283 5.719039 13.171497 12.620137 32 H 2.750378 3.869538 4.322497 3.982234 4.837555 33 H 4.150554 4.513096 3.648252 5.486007 5.770830 34 H 2.900306 4.132958 4.820088 4.177285 5.127376 35 H 4.573738 3.871096 4.127683 5.596060 5.022041 36 H 3.376749 3.034917 5.371944 4.162370 3.877228 37 H 4.553350 4.659776 4.313990 5.517946 5.605481 38 H 4.047754 2.927419 4.968241 5.108908 4.252192 39 H 3.356548 1.083095 6.671481 3.874008 2.149849 40 H 2.155582 3.873889 8.683686 1.082989 3.416226 41 H 3.845892 2.168227 8.978044 3.405370 1.083817 42 H 3.746118 4.831263 7.128705 4.438569 5.401562 43 H 7.621615 8.392507 2.219208 8.961503 9.642712 44 H 5.860622 4.971403 7.982072 6.445387 5.626079 45 H 9.291750 9.603240 2.749709 10.662093 10.944144 46 H 7.391051 6.673859 2.679394 8.654930 8.038731 47 H 11.294137 11.236380 4.664229 12.664966 12.616432 48 H 9.810357 8.880566 4.639719 11.048435 10.215359 21 22 23 24 25 21 C 0.000000 22 C 6.938452 0.000000 23 C 5.125394 8.896630 0.000000 24 C 7.826155 2.545040 9.850030 0.000000 25 C 2.098229 7.726187 5.711132 7.946345 0.000000 26 C 8.876721 3.036109 11.154877 1.407039 9.068583 27 C 7.970316 3.786793 9.812051 1.406511 7.732282 28 C 9.902420 4.422360 12.261774 2.431939 9.877703 29 C 9.095799 4.971158 11.048869 2.432232 8.661751 30 C 10.008648 5.234669 12.221448 2.813069 9.698551 31 C 11.228003 6.642769 13.494421 4.244870 10.765028 32 H 4.988947 4.227919 4.856502 5.705306 6.083811 33 H 3.207187 3.877889 6.150868 4.662694 3.883663 34 H 2.656020 4.667455 5.117840 6.073782 4.152359 35 H 6.451334 4.888639 5.755908 4.936850 6.578937 36 H 6.207269 5.794780 4.347678 6.428755 6.650268 37 H 7.053626 4.630126 5.960543 5.385044 7.645922 38 H 3.705005 5.724093 5.157440 5.647245 3.173837 39 H 4.724308 7.342588 3.377074 7.482765 4.341585 40 H 5.101152 8.545388 2.165096 10.015467 6.402139 41 H 5.823402 9.489791 2.146708 9.898651 5.620598 42 H 1.080746 7.007622 5.208263 8.218584 3.157078 43 H 7.685767 1.079840 9.869350 2.952366 8.541523 44 H 3.142940 8.543733 6.313405 8.507652 1.081138 45 H 9.043177 2.738537 11.398133 2.167463 9.462488 46 H 7.363506 4.052734 8.909846 2.149940 7.019380 47 H 10.757251 5.080959 13.250859 3.414214 10.792483 48 H 9.408972 5.912269 11.200869 3.414669 8.745799 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430967 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727575 3.728589 2.459456 2.459782 1.431802 32 H 6.831215 6.159127 8.101276 7.541265 8.419550 33 H 5.750036 4.961664 6.847693 6.198260 7.048156 34 H 7.108396 6.523172 8.323554 7.828302 8.649375 35 H 6.276269 4.732713 7.221607 5.922986 7.076977 36 H 7.725110 6.404257 8.789774 7.649548 8.764007 37 H 6.546734 5.587355 7.651467 6.845018 7.788728 38 H 6.977182 5.289369 7.827049 6.361521 7.565375 39 H 8.873956 7.084951 9.762140 8.162172 9.451966 40 H 11.186227 10.277460 12.425296 11.610749 12.627743 41 H 11.281987 9.555597 12.219884 10.639134 11.934068 42 H 9.201299 8.524686 10.307964 9.706924 10.545472 43 H 2.926164 4.330484 4.265357 5.333099 5.313321 44 H 9.627038 8.143155 10.322755 8.948662 10.016924 45 H 1.084483 3.408625 2.132192 3.878547 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148643 3.878583 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822729 0.000000 33 H 8.365178 3.259986 0.000000 34 H 10.009663 2.627327 1.778500 0.000000 35 H 8.322277 3.063815 4.282743 4.771182 0.000000 36 H 10.047754 2.501521 4.734905 4.552850 1.775546 37 H 9.103246 2.479565 4.867843 4.902585 1.773849 38 H 8.730611 4.050849 2.616162 3.474965 3.507073 39 H 10.602292 4.330196 4.555172 4.593676 3.572343 40 H 13.987699 4.506189 6.160522 4.657181 6.463535 41 H 13.082080 5.816817 6.625800 6.126922 5.584652 42 H 11.811485 4.952615 3.590005 2.557002 6.883573 43 H 6.650953 5.161251 4.727502 5.458245 5.940999 44 H 10.984478 7.016905 4.779901 5.204900 7.179371 45 H 4.589697 6.865031 5.948970 7.128077 6.740653 46 H 4.605094 5.592477 4.482674 6.021747 3.874689 47 H 2.681210 8.978929 7.731560 9.160177 8.241030 48 H 2.681862 8.068069 6.689181 8.349620 6.136968 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838577 0.000000 39 H 3.191714 4.734043 2.439372 0.000000 40 H 4.962361 6.160043 6.086263 4.956909 0.000000 41 H 4.547442 6.313540 4.800145 2.500444 4.304039 42 H 6.468480 7.229113 4.533192 5.382648 4.734283 43 H 6.825681 5.584005 6.724880 8.405604 9.386886 44 H 7.340941 8.396267 3.700803 4.737996 7.227830 45 H 8.034488 6.758855 7.503030 9.377184 11.223014 46 H 5.574931 4.973896 4.384803 6.070952 9.526109 47 H 9.775072 8.565805 8.854853 10.818019 13.325736 48 H 7.895047 7.256814 6.444895 8.135510 11.952516 41 42 43 44 45 41 H 0.000000 42 H 6.271142 0.000000 43 H 10.536412 7.683512 0.000000 44 H 5.906506 4.172844 9.360538 0.000000 45 H 11.717903 9.245405 2.262615 10.103213 0.000000 46 H 8.540527 7.981658 4.803109 7.406624 4.302075 47 H 13.269278 11.115511 4.713024 11.243726 2.454194 48 H 10.583653 10.109665 6.354560 8.913458 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479754 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691663 0.0621902 0.0589816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0472836358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3456 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3316 2886. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 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 0.000000612 -0.000002205 -0.000001882 2 9 0.000000310 -0.000002160 -0.000000612 3 9 -0.000000273 0.000000442 -0.000000137 4 8 -0.000000136 0.000001211 0.000000410 5 7 -0.000000214 -0.000000572 0.000002381 6 7 0.000000281 0.000000260 -0.000001107 7 7 -0.000000733 -0.000000051 0.000003110 8 7 -0.000000579 -0.000000924 0.000004328 9 7 -0.000000366 0.000002698 -0.000000029 10 6 -0.000000185 -0.000000126 0.000000261 11 6 0.000000076 -0.000000163 -0.000001400 12 6 0.000000060 -0.000001014 0.000001062 13 6 -0.000000213 0.000000041 -0.000000326 14 6 0.000000186 0.000000687 -0.000002411 15 6 0.000000148 -0.000001265 -0.000001185 16 6 0.000000376 -0.000000961 -0.000000191 17 6 -0.000000078 0.000001277 0.000000519 18 6 0.000000497 -0.000000819 -0.000000837 19 6 0.000000111 -0.000000899 -0.000000241 20 6 -0.000000210 0.000001453 0.000000228 21 6 0.000000136 -0.000002421 0.000003124 22 6 0.000000453 -0.000002129 -0.000001713 23 6 0.000000158 0.000000396 -0.000000050 24 6 0.000000168 0.000000017 -0.000000954 25 6 -0.000000137 -0.000000066 0.000004031 26 6 0.000000223 -0.000000555 -0.000001276 27 6 -0.000000124 0.000001314 -0.000000569 28 6 -0.000000123 0.000000038 -0.000000772 29 6 -0.000000254 0.000001953 -0.000000292 30 6 -0.000000045 0.000001435 -0.000000545 31 6 -0.000000236 0.000002130 -0.000000314 32 1 0.000000470 -0.000001186 -0.000001650 33 1 -0.000000021 -0.000001202 0.000001163 34 1 0.000000161 -0.000002184 0.000000708 35 1 0.000000030 0.000001673 -0.000001970 36 1 0.000000153 0.000001105 -0.000002336 37 1 0.000000340 0.000000511 -0.000003287 38 1 -0.000000274 0.000001198 0.000001436 39 1 -0.000000369 0.000002083 0.000000581 40 1 0.000000292 -0.000001739 -0.000000516 41 1 -0.000000414 0.000002377 0.000000444 42 1 -0.000000092 -0.000002643 0.000002901 43 1 0.000000530 -0.000002726 -0.000001879 44 1 -0.000000777 0.000000856 0.000004871 45 1 0.000000433 -0.000001578 -0.000001510 46 1 -0.000000164 0.000001764 -0.000000459 47 1 0.000000222 -0.000000353 -0.000001052 48 1 -0.000000407 0.000003024 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004871 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000071 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= 1.55D-11 DEPred=-1.08D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00240 0.00332 0.00402 0.00511 Eigenvalues --- 0.00732 0.00964 0.01301 0.01420 0.01473 Eigenvalues --- 0.01745 0.01786 0.01893 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02110 0.02123 0.02130 Eigenvalues --- 0.02135 0.02150 0.02162 0.02171 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02268 0.02391 Eigenvalues --- 0.02446 0.02517 0.02942 0.03773 0.04700 Eigenvalues --- 0.04800 0.04929 0.05409 0.05515 0.05619 Eigenvalues --- 0.05711 0.05834 0.05879 0.06546 0.07249 Eigenvalues --- 0.07985 0.08270 0.08276 0.09437 0.12386 Eigenvalues --- 0.13981 0.15168 0.15321 0.15967 0.15995 Eigenvalues --- 0.16002 0.16003 0.16006 0.16007 0.16012 Eigenvalues --- 0.16041 0.16078 0.16136 0.16270 0.17124 Eigenvalues --- 0.18081 0.18843 0.19851 0.20406 0.21960 Eigenvalues --- 0.22334 0.22715 0.22988 0.23880 0.23937 Eigenvalues --- 0.24064 0.24510 0.24895 0.24946 0.25017 Eigenvalues --- 0.25267 0.25446 0.25767 0.25980 0.26470 Eigenvalues --- 0.26836 0.27958 0.28543 0.29479 0.30454 Eigenvalues --- 0.31409 0.31638 0.32625 0.34266 0.34426 Eigenvalues --- 0.34553 0.34663 0.34711 0.34820 0.35108 Eigenvalues --- 0.35213 0.35437 0.35480 0.35491 0.35538 Eigenvalues --- 0.35625 0.35683 0.35713 0.35948 0.36080 Eigenvalues --- 0.36149 0.40719 0.40914 0.41226 0.41866 Eigenvalues --- 0.41972 0.42659 0.43949 0.44363 0.45017 Eigenvalues --- 0.45716 0.46136 0.46467 0.46856 0.47160 Eigenvalues --- 0.47196 0.48099 0.48691 0.49579 0.50544 Eigenvalues --- 0.51264 0.53070 0.53693 0.54990 0.59437 Eigenvalues --- 0.62252 0.63076 1.25505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.53354222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33204 0.66796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 -0.00000 0.00000 -0.00000 3.33967 R2 3.25888 -0.00000 -0.00000 0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 -0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 0.00000 0.00000 0.00000 0.00000 1.84873 R7 2.57498 -0.00000 -0.00000 0.00000 0.00000 2.57498 R8 2.75547 -0.00000 -0.00000 0.00000 0.00000 2.75547 R9 2.54645 -0.00000 -0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 0.00000 0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 0.00000 0.00000 -0.00000 0.00000 2.61701 R12 2.50785 -0.00000 -0.00000 0.00000 -0.00000 2.50785 R13 2.50840 0.00000 0.00000 -0.00000 0.00000 2.50840 R14 2.56792 0.00000 0.00000 -0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 -0.00000 -0.00000 -0.00000 2.20021 R16 2.97133 -0.00000 -0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 -0.00000 -0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90992 0.00000 0.00000 0.00000 0.00000 2.90992 R20 2.85807 0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 -0.00000 -0.00000 0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 -0.00000 0.00000 -0.00000 2.06328 R23 2.05817 -0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64252 R25 2.64664 -0.00000 -0.00000 0.00000 -0.00000 2.64664 R26 2.06095 -0.00000 -0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R28 2.06600 0.00000 -0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R31 2.04675 -0.00000 -0.00000 0.00000 -0.00000 2.04675 R32 2.59809 -0.00000 -0.00000 0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 0.00000 0.00000 0.00000 2.78612 R34 2.62612 0.00000 0.00000 -0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 -0.00000 0.00000 2.04655 R36 2.62429 0.00000 -0.00000 -0.00000 -0.00000 2.62429 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 0.00000 0.00000 0.00000 2.65892 R41 2.65792 0.00000 0.00000 0.00000 0.00000 2.65792 R42 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R43 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 R45 2.62421 -0.00000 -0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R49 2.65558 0.00000 -0.00000 0.00000 -0.00000 2.65558 R50 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 -0.00000 0.00000 -0.00000 2.70571 A1 1.55726 0.00000 0.00000 -0.00000 0.00000 1.55726 A2 1.87676 0.00000 0.00000 -0.00000 0.00000 1.87676 A3 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A4 1.90635 0.00000 0.00000 -0.00000 0.00000 1.90635 A5 2.27583 -0.00000 -0.00000 0.00000 -0.00000 2.27583 A6 1.96332 0.00000 0.00000 0.00000 0.00000 1.96332 A7 1.79246 0.00000 0.00000 -0.00000 -0.00000 1.79246 A8 1.79271 -0.00000 -0.00000 0.00000 0.00000 1.79271 A9 1.87047 -0.00000 -0.00000 0.00000 -0.00000 1.87047 A10 1.90415 -0.00000 0.00000 0.00000 0.00000 1.90415 A11 1.93090 0.00000 0.00000 -0.00000 0.00000 1.93090 A12 1.91942 -0.00000 -0.00000 -0.00000 -0.00000 1.91942 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94472 0.00000 -0.00000 -0.00000 -0.00000 1.94472 A16 1.97895 -0.00000 0.00000 0.00000 0.00000 1.97895 A17 1.85202 0.00000 0.00000 0.00000 0.00000 1.85203 A18 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A19 1.89630 0.00000 -0.00000 -0.00000 -0.00000 1.89630 A20 1.86947 -0.00000 -0.00000 -0.00000 -0.00000 1.86947 A21 1.95467 -0.00000 0.00000 0.00000 0.00000 1.95467 A22 1.88962 0.00000 0.00000 -0.00000 0.00000 1.88962 A23 1.87339 0.00000 -0.00000 -0.00000 -0.00000 1.87339 A24 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14622 -0.00000 -0.00000 -0.00000 -0.00000 2.14622 A28 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A29 2.02756 0.00000 0.00000 0.00000 0.00000 2.02756 A30 1.92710 -0.00000 -0.00000 -0.00000 -0.00000 1.92710 A31 1.93236 -0.00000 -0.00000 -0.00000 -0.00000 1.93236 A32 1.91828 0.00000 0.00000 0.00000 0.00000 1.91828 A33 1.89944 0.00000 -0.00000 0.00000 -0.00000 1.89944 A34 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.97861 -0.00000 -0.00000 0.00000 -0.00000 1.97861 A37 2.10671 0.00000 -0.00000 -0.00000 -0.00000 2.10671 A38 2.19728 0.00000 0.00000 0.00000 0.00000 2.19728 A39 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A40 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 A41 2.16156 0.00000 -0.00000 -0.00000 -0.00000 2.16156 A42 2.13328 0.00000 -0.00000 -0.00000 -0.00000 2.13328 A43 2.05839 -0.00000 -0.00000 -0.00000 -0.00000 2.05839 A44 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A45 1.99835 -0.00000 -0.00000 -0.00000 -0.00000 1.99835 A46 2.07642 -0.00000 -0.00000 -0.00000 -0.00000 2.07642 A47 2.20842 0.00000 0.00000 0.00000 0.00000 2.20842 A48 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 A49 2.11183 0.00000 -0.00000 -0.00000 -0.00000 2.11183 A50 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A51 2.06774 -0.00000 -0.00000 -0.00000 -0.00000 2.06774 A52 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 A53 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A54 1.92966 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14031 D115 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00065 0.00000 -0.00000 0.00000 -0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D119 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D120 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.417979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786978 2.573208 2 9 0 -3.575330 -1.121613 1.750316 3 9 0 -7.052019 -1.123894 -1.407993 4 8 0 -0.882083 0.264038 -1.287077 5 7 0 -2.113386 2.063889 0.703595 6 7 0 1.549350 -1.024320 0.243233 7 7 0 -1.792712 2.767601 -0.418319 8 7 0 -3.440388 3.816837 0.723903 9 7 0 8.659368 1.015540 -1.650495 10 6 0 -1.571356 -0.221115 -0.150472 11 6 0 -0.894227 -1.580160 0.257946 12 6 0 -1.434168 0.809630 1.006340 13 6 0 -3.057846 -0.467773 -0.480509 14 6 0 -0.816761 -2.550804 -0.934960 15 6 0 0.477708 -1.407051 0.870529 16 6 0 -3.986655 -0.901709 0.470501 17 6 0 -3.548476 -0.268659 -1.777102 18 6 0 2.663055 -0.995922 1.065849 19 6 0 -5.327246 -1.129523 0.193771 20 6 0 -4.886521 -0.483631 -2.107288 21 6 0 -3.096498 2.706235 1.364424 22 6 0 2.422522 -1.378195 2.364395 23 6 0 -5.754060 -0.910636 -1.110505 24 6 0 3.957325 -0.572020 0.501147 25 6 0 -2.619564 3.803936 -0.358988 26 6 0 5.141390 -0.598613 1.260781 27 6 0 4.022614 -0.126340 -0.831286 28 6 0 6.349941 -0.191788 0.713612 29 6 0 5.226669 0.282412 -1.389479 30 6 0 6.401923 0.253353 -0.619595 31 6 0 7.646817 0.673600 -1.188529 32 1 0 -1.536116 -2.020292 1.025669 33 1 0 -0.374379 1.022712 1.159819 34 1 0 -1.860933 0.424493 1.931410 35 1 0 -0.164975 -2.148281 -1.711218 36 1 0 -1.808823 -2.720325 -1.360373 37 1 0 -0.415483 -3.513233 -0.606369 38 1 0 -1.064906 1.222661 -1.355632 39 1 0 -2.850973 0.056605 -2.539196 40 1 0 -6.007449 -1.463947 0.967302 41 1 0 -5.254017 -0.326085 -3.114653 42 1 0 -3.517348 2.339213 2.289731 43 1 0 3.111584 -1.439245 3.193564 44 1 0 -2.622602 4.571424 -1.120443 45 1 0 5.125367 -0.944067 2.288647 46 1 0 3.113826 -0.104318 -1.420312 47 1 0 7.255481 -0.217961 1.309643 48 1 0 5.263748 0.625136 -2.417763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462818 0.000000 3 F 8.793209 4.697051 0.000000 4 O 4.669645 4.289448 6.325274 0.000000 5 N 5.155789 3.657912 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758995 3.148583 4.812961 7 N 6.017543 4.796529 6.616910 2.802109 1.362621 8 N 7.243457 5.045792 6.480716 4.817816 2.198676 9 N 9.385654 12.877141 15.858236 9.577897 11.076687 10 C 3.912359 2.905134 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743359 2.977880 6.413093 2.421205 1.458134 13 C 5.063894 2.381570 4.152606 2.433115 2.950156 14 C 3.921416 4.106458 6.413912 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049071 4.334634 16 C 5.266667 1.362157 3.602022 3.753188 3.515429 17 C 6.308347 3.629177 3.625256 2.762887 3.695149 18 C 2.553180 6.277080 10.025913 4.437540 5.684017 19 C 6.568947 2.343524 2.353831 4.888190 4.559243 20 C 7.449248 4.123997 2.363965 4.155392 4.699063 21 C 6.043533 3.876932 6.164603 4.230652 1.347521 22 C 1.724527 6.034663 10.201103 5.191396 5.931329 23 C 7.534813 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187271 5.226529 6.621369 25 C 7.160932 5.442764 6.710483 4.051057 2.100729 26 C 4.725403 8.746106 12.493098 6.596815 7.747976 27 C 4.999160 8.086037 11.134415 4.941274 6.693538 28 C 6.103101 10.022491 13.600829 7.517493 8.758771 29 C 6.319378 9.450121 12.358973 6.109638 7.837795 30 C 6.796020 10.346621 13.547211 7.314532 8.805643 31 C 8.223777 11.738662 14.809960 8.539296 10.038655 32 H 2.778923 2.343316 6.095197 3.315829 4.137330 33 H 3.343548 3.897807 7.469434 2.611637 2.077579 34 H 3.488966 2.315684 6.363685 3.367871 2.063706 35 H 4.398046 4.966567 6.969411 2.552141 5.231635 36 H 4.790001 3.918267 5.481055 3.125803 5.219332 37 H 3.804197 4.610688 7.098954 3.866375 5.975213 38 H 5.274917 4.630848 6.430753 0.978305 2.459144 39 H 6.525036 4.506972 4.507991 2.342511 3.884446 40 H 6.963079 2.577889 2.617019 5.859825 5.261074 41 H 8.405764 5.207569 2.604227 4.775153 5.491317 42 H 5.950066 3.503091 6.177392 4.903522 2.136057 43 H 2.456569 6.848261 11.161210 6.239126 6.765516 44 H 8.094179 6.446674 7.220738 4.648736 3.142316 45 H 4.454895 8.719143 12.727380 7.094700 7.997483 46 H 4.931437 7.472120 10.216853 4.015062 6.044489 47 H 6.800514 10.877373 14.591464 8.555420 9.661770 48 H 7.142126 9.927402 12.480259 6.259399 8.138489 6 7 8 9 10 6 N 0.000000 7 N 5.097617 0.000000 8 N 6.968883 2.262831 0.000000 9 N 7.635417 10.669299 12.644727 0.000000 10 C 3.246375 3.008848 4.534630 10.413794 0.000000 11 C 2.506041 4.490840 5.985619 10.082211 1.572359 12 C 3.584283 2.447827 3.626014 10.439380 1.555465 13 C 4.696787 3.474490 4.467083 11.868538 1.542536 14 C 3.052339 5.431835 7.083932 10.150262 2.571436 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366604 4.756816 12.965198 2.585050 17 C 5.535396 3.761366 4.791450 12.275857 2.560701 18 C 1.384862 6.018366 7.780205 6.883333 4.473254 19 C 6.877579 5.296713 5.320503 14.269828 3.879487 20 C 6.872970 4.795287 5.347987 13.636248 3.858543 21 C 6.062838 2.209479 1.327390 12.253512 3.631851 22 C 2.320989 6.534472 8.003330 7.794072 4.859471 23 C 7.428683 5.449846 5.573789 14.551586 4.346506 24 C 2.463624 6.712780 8.604525 5.409170 5.577998 25 C 6.407384 1.327100 1.358887 11.690057 4.164523 26 C 3.757577 7.888760 9.665989 4.843262 6.869869 27 C 2.842181 6.508721 8.582753 4.845047 5.636044 28 C 4.894900 8.737394 10.579212 3.518536 7.968341 29 C 4.230363 7.509396 9.595646 3.519805 6.928335 30 C 5.091599 8.574030 10.553411 2.596102 8.001148 31 C 6.489375 9.699628 11.681757 1.164300 9.319485 32 H 3.335306 5.007481 6.147307 10.969322 2.149788 33 H 2.954861 2.747149 4.171039 9.460788 2.167192 34 H 4.071736 3.319042 3.932016 11.129066 2.198840 35 H 2.832327 5.337323 7.227779 9.374565 2.850931 36 H 4.089659 5.568219 7.052709 11.118627 2.786809 37 H 3.282846 6.432807 8.040497 10.195729 3.518796 38 H 3.799950 1.948101 4.086213 9.730947 1.947663 39 H 5.317250 3.601047 5.013439 11.584355 2.724068 40 H 7.604128 6.131065 5.876711 15.103518 4.740567 41 H 7.618971 5.368588 5.931911 14.054394 4.728570 42 H 6.416614 3.239047 2.154324 12.866619 4.036924 43 H 3.364104 7.402390 8.755225 7.763298 5.881866 44 H 7.111761 2.106056 2.154017 11.840951 5.001438 45 H 4.120444 8.304455 9.924051 5.643232 7.163663 46 H 2.461985 5.772870 7.932896 5.662164 4.855622 47 H 5.860664 9.683452 11.446584 3.500692 8.946787 48 H 4.857814 7.640783 9.788719 3.503048 7.250890 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093220 0.000000 15 C 1.512425 2.930425 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839670 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477812 5.949696 4.304650 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471563 22 C 3.934303 4.637344 6.241537 4.770085 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588594 7.084289 5.363757 3.597424 25 C 5.687345 3.497878 4.295853 6.630578 6.185401 26 C 6.196594 6.729476 8.383119 6.643184 4.749294 27 C 5.241693 5.833471 7.097362 5.413717 4.135548 28 C 7.390073 7.853718 9.487284 7.722977 5.998717 29 C 6.606705 7.098216 8.367927 6.690049 5.523998 30 C 7.574011 8.022309 9.488235 7.750622 6.330382 31 C 8.951042 9.343461 10.788598 9.060532 7.743705 32 H 1.093223 2.831824 2.644722 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784535 1.089134 2.836563 4.261310 3.154245 35 H 2.175356 4.212507 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453960 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426079 2.755943 3.804941 3.775028 39 H 3.785744 3.891685 2.134469 3.675618 4.984840 40 H 5.163501 5.107404 3.433464 5.634102 6.486129 41 H 5.652866 5.732685 3.432485 5.421224 7.064194 42 H 5.135212 2.885542 3.970459 6.450121 5.657658 43 H 4.968323 5.523156 7.245995 5.806218 3.512098 44 H 6.536759 4.481816 5.098280 7.349938 7.022681 45 H 6.384659 6.909940 8.652171 6.948534 4.881203 46 H 4.589025 5.235284 6.253389 4.655145 3.727491 47 H 8.329429 8.755452 10.470519 8.697212 6.895286 48 H 7.067065 7.524667 8.613730 7.018397 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869818 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205324 2.430285 0.000000 21 C 3.822137 4.350111 6.853288 4.589085 5.043035 22 C 6.700106 7.350911 1.374849 8.051854 8.615005 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950878 7.849809 1.474353 9.306372 9.220920 25 C 4.969918 4.411344 7.278383 5.654742 5.155470 26 C 9.167203 9.211480 2.517538 10.536257 10.579041 27 C 8.151334 7.631267 2.490723 9.459229 9.007137 28 C 10.363798 10.207264 3.789965 11.726308 11.588819 29 C 9.473490 8.800972 3.772916 10.765007 10.167531 30 C 10.509283 10.031090 4.287254 11.838383 11.409879 31 C 11.856292 11.250283 5.719040 13.171497 12.620137 32 H 2.750379 3.869540 4.322497 3.982235 4.837557 33 H 4.150553 4.513096 3.648249 5.486005 5.770830 34 H 2.900303 4.132956 4.820087 4.177281 5.127372 35 H 4.573739 3.871098 4.127685 5.596061 5.022045 36 H 3.376747 3.034917 5.371946 4.162370 3.877230 37 H 4.553348 4.659777 4.313996 5.517945 5.605482 38 H 4.047756 2.927421 4.968236 5.108910 4.252195 39 H 3.356548 1.083095 6.671482 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978046 3.405370 1.083817 42 H 3.746121 4.831263 7.128702 4.438571 5.401560 43 H 7.621615 8.392509 2.219208 8.961504 9.642713 44 H 5.860625 4.971403 7.982066 6.445390 5.626079 45 H 9.291738 9.603231 2.749710 10.662084 10.944137 46 H 7.391065 6.673873 2.679394 8.654942 8.038741 47 H 11.294127 11.236372 4.664230 12.664957 12.616426 48 H 9.810367 8.880575 4.639719 11.048444 10.215367 21 22 23 24 25 21 C 0.000000 22 C 6.938450 0.000000 23 C 5.125393 8.896631 0.000000 24 C 7.826150 2.545041 9.850030 0.000000 25 C 2.098229 7.726185 5.711132 7.946338 0.000000 26 C 8.876686 3.036108 11.154873 1.407039 9.068544 27 C 7.970344 3.786795 9.812056 1.406511 7.732313 28 C 9.902389 4.422360 12.261770 2.431939 9.877667 29 C 9.095824 4.971160 11.048874 2.432232 8.661779 30 C 10.008644 5.234670 12.221448 2.813069 9.698545 31 C 11.228000 6.642770 13.494421 4.244871 10.765023 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877888 6.150867 4.662690 3.883663 34 H 2.656020 4.667457 5.117836 6.073781 4.152359 35 H 6.451335 4.888639 5.755910 4.936853 6.578938 36 H 6.207268 5.794781 4.347679 6.428758 6.650267 37 H 7.053626 4.630129 5.960543 5.385051 7.645922 38 H 3.705005 5.724090 5.157442 5.647239 3.173837 39 H 4.724306 7.342588 3.377074 7.482765 4.341583 40 H 5.101153 8.545387 2.165096 10.015466 6.402141 41 H 5.823399 9.489792 2.146708 9.898652 5.620597 42 H 1.080747 7.007621 5.208263 8.218579 3.157078 43 H 7.685769 1.079840 9.869351 2.952367 8.541524 44 H 3.142940 8.543731 6.313406 8.507644 1.081138 45 H 9.043117 2.738535 11.398126 2.167463 9.462424 46 H 7.363565 4.052737 8.909856 2.149940 7.019445 47 H 10.757202 5.080958 13.250852 3.414214 10.792428 48 H 9.409019 5.912271 11.200876 3.414669 8.745853 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727575 3.728589 2.459456 2.459781 1.431802 32 H 6.831217 6.159125 8.101278 7.541263 8.419549 33 H 5.750008 4.961690 6.847671 6.198283 7.048156 34 H 7.108376 6.523192 8.323538 7.828320 8.649376 35 H 6.276285 4.732697 7.221620 5.922973 7.076979 36 H 7.725126 6.404244 8.789786 7.649537 8.764009 37 H 6.546762 5.587337 7.651491 6.845003 7.788733 38 H 6.977160 5.289385 7.827029 6.361535 7.565371 39 H 8.873950 7.084957 9.762135 8.162178 9.451966 40 H 11.186221 10.277465 12.425291 11.610754 12.627742 41 H 11.281984 9.555603 12.219881 10.639139 11.934068 42 H 9.201266 8.524713 10.307934 9.706949 10.545469 43 H 2.926162 4.330487 4.265357 5.333102 5.313323 44 H 9.626997 8.143187 10.322716 8.948691 10.016917 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148643 3.878583 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365178 3.259984 0.000000 34 H 10.009665 2.627326 1.778500 0.000000 35 H 8.322278 3.063815 4.282744 4.771182 0.000000 36 H 10.047755 2.501522 4.734905 4.552848 1.775546 37 H 9.103250 2.479564 4.867844 4.902584 1.773849 38 H 8.730607 4.050849 2.616161 3.474964 3.507074 39 H 10.602291 4.330198 4.555172 4.593673 3.572346 40 H 13.987699 4.506190 6.160521 4.657178 6.463536 41 H 13.082081 5.816820 6.625800 6.126919 5.584656 42 H 11.811483 4.952617 3.590004 2.557002 6.883575 43 H 6.650955 5.161250 4.727504 5.458249 5.940998 44 H 10.984472 7.016906 4.779902 5.204900 7.179372 45 H 4.589696 6.865036 5.948923 7.128041 6.740680 46 H 4.605094 5.592472 4.482728 6.021786 3.874654 47 H 2.681211 8.978931 7.731525 9.160150 8.241050 48 H 2.681862 8.068065 6.689219 8.349650 6.136944 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191714 4.734044 2.439374 0.000000 40 H 4.962361 6.160041 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533192 5.382647 4.734285 43 H 6.825681 5.584005 6.724879 8.405605 9.386886 44 H 7.340940 8.396268 3.700803 4.737995 7.227833 45 H 8.034515 6.758901 7.502996 9.377175 11.223004 46 H 5.574904 4.973854 4.384844 6.070966 9.526120 47 H 9.775091 8.565839 8.854824 10.818011 13.325727 48 H 7.895027 7.256784 6.444922 8.135520 11.952524 41 42 43 44 45 41 H 0.000000 42 H 6.271140 0.000000 43 H 10.536414 7.683515 0.000000 44 H 5.906505 4.172844 9.360539 0.000000 45 H 11.717899 9.245347 2.262609 10.103146 0.000000 46 H 8.540537 7.981712 4.803113 7.406692 4.302075 47 H 13.269274 11.115464 4.713022 11.243667 2.454193 48 H 10.583660 10.109709 6.354564 8.913515 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479754 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691662 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0472414526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2316 1078. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3316 2886. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 4 cycles NFock= 4 Conv=0.35D-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 0.000000546 -0.000002439 -0.000001776 2 9 0.000000359 -0.000002180 -0.000000550 3 9 -0.000000059 0.000000474 -0.000000087 4 8 -0.000000218 0.000001158 0.000000487 5 7 -0.000000140 -0.000000940 0.000002320 6 7 0.000000136 -0.000000062 -0.000001107 7 7 -0.000000471 0.000000120 0.000003161 8 7 -0.000000464 -0.000001070 0.000004275 9 7 -0.000000316 0.000002715 -0.000000068 10 6 -0.000000017 -0.000000054 0.000000079 11 6 0.000000223 -0.000000379 -0.000001326 12 6 0.000000006 -0.000001129 0.000001087 13 6 -0.000000024 0.000000051 0.000000059 14 6 0.000000188 0.000000807 -0.000002286 15 6 0.000000266 -0.000000802 -0.000001358 16 6 0.000000178 -0.000000966 -0.000000321 17 6 -0.000000175 0.000001277 0.000000335 18 6 0.000000239 -0.000000717 -0.000001261 19 6 0.000000189 -0.000000876 -0.000000295 20 6 -0.000000229 0.000001439 0.000000238 21 6 -0.000000097 -0.000001846 0.000003151 22 6 0.000000486 -0.000002022 -0.000001558 23 6 -0.000000065 0.000000340 -0.000000034 24 6 0.000000109 -0.000000003 -0.000001005 25 6 -0.000000482 -0.000000016 0.000004112 26 6 0.000000284 -0.000000588 -0.000001161 27 6 -0.000000061 0.000001331 -0.000000598 28 6 0.000000148 0.000000132 -0.000001037 29 6 -0.000000155 0.000002014 -0.000000275 30 6 -0.000000122 0.000001405 -0.000000501 31 6 -0.000000408 0.000002068 -0.000000178 32 1 0.000000387 -0.000001205 -0.000001699 33 1 -0.000000014 -0.000001207 0.000001138 34 1 0.000000203 -0.000002131 0.000000739 35 1 0.000000038 0.000001641 -0.000002000 36 1 0.000000158 0.000001091 -0.000002339 37 1 0.000000357 0.000000526 -0.000003302 38 1 -0.000000342 0.000001160 0.000001418 39 1 -0.000000356 0.000002115 0.000000514 40 1 0.000000297 -0.000001720 -0.000000558 41 1 -0.000000376 0.000002376 0.000000455 42 1 -0.000000017 -0.000002706 0.000002868 43 1 0.000000594 -0.000002754 -0.000001714 44 1 -0.000000743 0.000000774 0.000004905 45 1 0.000000407 -0.000001615 -0.000001490 46 1 -0.000000192 0.000001776 -0.000000415 47 1 0.000000160 -0.000000384 -0.000001080 48 1 -0.000000416 0.000003018 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004905 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000020 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 DE= 1.36D-12 DEPred=-2.42D-11 R=-5.64D-02 Trust test=-5.64D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00241 0.00319 0.00423 0.00509 Eigenvalues --- 0.00732 0.00964 0.01297 0.01417 0.01474 Eigenvalues --- 0.01746 0.01797 0.01900 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02110 0.02124 0.02130 Eigenvalues --- 0.02135 0.02151 0.02162 0.02171 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02269 0.02391 Eigenvalues --- 0.02446 0.02529 0.02941 0.03773 0.04681 Eigenvalues --- 0.04795 0.04934 0.05403 0.05515 0.05619 Eigenvalues --- 0.05666 0.05842 0.05878 0.06541 0.07235 Eigenvalues --- 0.07992 0.08270 0.08280 0.09437 0.12458 Eigenvalues --- 0.14013 0.15220 0.15420 0.15968 0.15997 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16014 Eigenvalues --- 0.16037 0.16087 0.16131 0.16267 0.17121 Eigenvalues --- 0.18082 0.18948 0.19887 0.20492 0.21969 Eigenvalues --- 0.22346 0.22727 0.23071 0.23880 0.23974 Eigenvalues --- 0.24074 0.24503 0.24894 0.24940 0.25012 Eigenvalues --- 0.25260 0.25444 0.25767 0.25981 0.26471 Eigenvalues --- 0.26817 0.27963 0.28600 0.29545 0.30555 Eigenvalues --- 0.31443 0.31753 0.32812 0.34270 0.34426 Eigenvalues --- 0.34553 0.34667 0.34713 0.34836 0.35114 Eigenvalues --- 0.35212 0.35437 0.35478 0.35511 0.35539 Eigenvalues --- 0.35624 0.35681 0.35712 0.35950 0.36116 Eigenvalues --- 0.36155 0.40685 0.41058 0.41195 0.41858 Eigenvalues --- 0.41963 0.42683 0.43952 0.44394 0.45033 Eigenvalues --- 0.45706 0.46142 0.46529 0.46852 0.47161 Eigenvalues --- 0.47213 0.48104 0.48848 0.49531 0.50711 Eigenvalues --- 0.51264 0.53097 0.53749 0.54999 0.59571 Eigenvalues --- 0.62297 0.63458 1.25616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.69160672D-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: 0.89975 0.10025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 0.00000 0.00000 0.00000 0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 -0.00000 0.00000 0.00000 2.54845 R5 2.67404 -0.00000 -0.00000 0.00000 -0.00000 2.67404 R6 1.84873 -0.00000 -0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 -0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 -0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 -0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 0.00000 -0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 -0.00000 0.00000 0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 -0.00000 0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 0.00000 0.00000 -0.00000 0.00000 2.93940 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 -0.00000 -0.00000 0.00000 0.00000 2.90992 R20 2.85807 -0.00000 -0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 -0.00000 -0.00000 -0.00000 -0.00000 2.05817 R24 2.64252 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 -0.00000 -0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 -0.00000 -0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R31 2.04675 0.00000 0.00000 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0.00000 -3.14031 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00065 -0.00000 0.00000 -0.00000 0.00000 -0.00065 D117 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 D118 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D119 3.13875 -0.00000 -0.00000 0.00000 -0.00000 3.13875 D120 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D121 0.00099 -0.00000 0.00000 -0.00000 0.00000 0.00099 D122 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.450893D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786978 2.573209 2 9 0 -3.575330 -1.121612 1.750316 3 9 0 -7.052018 -1.123895 -1.407994 4 8 0 -0.882082 0.264037 -1.287077 5 7 0 -2.113385 2.063889 0.703594 6 7 0 1.549350 -1.024320 0.243233 7 7 0 -1.792712 2.767601 -0.418321 8 7 0 -3.440387 3.816838 0.723901 9 7 0 8.659367 1.015542 -1.650495 10 6 0 -1.571356 -0.221115 -0.150472 11 6 0 -0.894227 -1.580160 0.257947 12 6 0 -1.434169 0.809631 1.006340 13 6 0 -3.057846 -0.467773 -0.480509 14 6 0 -0.816761 -2.550805 -0.934958 15 6 0 0.477708 -1.407051 0.870530 16 6 0 -3.986655 -0.901709 0.470502 17 6 0 -3.548476 -0.268661 -1.777102 18 6 0 2.663055 -0.995923 1.065850 19 6 0 -5.327246 -1.129523 0.193771 20 6 0 -4.886520 -0.483632 -2.107288 21 6 0 -3.096498 2.706236 1.364422 22 6 0 2.422523 -1.378196 2.364396 23 6 0 -5.754060 -0.910636 -1.110505 24 6 0 3.957325 -0.572020 0.501147 25 6 0 -2.619563 3.803936 -0.358991 26 6 0 5.141391 -0.598618 1.260779 27 6 0 4.022613 -0.126334 -0.831284 28 6 0 6.349942 -0.191793 0.713610 29 6 0 5.226668 0.282418 -1.389477 30 6 0 6.401922 0.253353 -0.619595 31 6 0 7.646816 0.673601 -1.188529 32 1 0 -1.536116 -2.020291 1.025671 33 1 0 -0.374380 1.022712 1.159819 34 1 0 -1.860934 0.424494 1.931410 35 1 0 -0.164975 -2.148282 -1.711217 36 1 0 -1.808823 -2.720326 -1.360371 37 1 0 -0.415483 -3.513233 -0.606366 38 1 0 -1.064905 1.222660 -1.355633 39 1 0 -2.850972 0.056603 -2.539196 40 1 0 -6.007450 -1.463947 0.967302 41 1 0 -5.254016 -0.326087 -3.114654 42 1 0 -3.517348 2.339215 2.289730 43 1 0 3.111585 -1.439245 3.193565 44 1 0 -2.622601 4.571423 -1.120447 45 1 0 5.125369 -0.944079 2.288643 46 1 0 3.113824 -0.104307 -1.420308 47 1 0 7.255483 -0.217971 1.309639 48 1 0 5.263746 0.625147 -2.417760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462820 0.000000 3 F 8.793210 4.697051 0.000000 4 O 4.669645 4.289448 6.325274 0.000000 5 N 5.155791 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758995 3.148583 4.812961 7 N 6.017544 4.796529 6.616910 2.802109 1.362621 8 N 7.243459 5.045792 6.480717 4.817815 2.198676 9 N 9.385654 12.877141 15.858235 9.577895 11.076685 10 C 3.912359 2.905134 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743360 2.977880 6.413093 2.421205 1.458134 13 C 5.063895 2.381570 4.152606 2.433115 2.950156 14 C 3.921415 4.106457 6.413912 2.837532 5.065717 15 C 1.767276 4.157237 7.872015 3.049071 4.334634 16 C 5.266668 1.362157 3.602022 3.753188 3.515429 17 C 6.308348 3.629177 3.625256 2.762887 3.695149 18 C 2.553180 6.277081 10.025913 4.437540 5.684018 19 C 6.568948 2.343524 2.353831 4.888190 4.559244 20 C 7.449249 4.123997 2.363965 4.155392 4.699064 21 C 6.043535 3.876933 6.164603 4.230652 1.347521 22 C 1.724527 6.034664 10.201104 5.191396 5.931330 23 C 7.534813 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187271 5.226528 6.621369 25 C 7.160933 5.442764 6.710483 4.051057 2.100729 26 C 4.725403 8.746108 12.493098 6.596815 7.747979 27 C 4.999159 8.086036 11.134414 4.941272 6.693534 28 C 6.103101 10.022492 13.600829 7.517493 8.758774 29 C 6.319378 9.450120 12.358972 6.109636 7.837791 30 C 6.796020 10.346621 13.547210 7.314531 8.805642 31 C 8.223776 11.738661 14.809959 8.539295 10.038654 32 H 2.778923 2.343316 6.095197 3.315828 4.137330 33 H 3.343549 3.897807 7.469434 2.611637 2.077579 34 H 3.488968 2.315684 6.363685 3.367871 2.063706 35 H 4.398046 4.966566 6.969410 2.552141 5.231635 36 H 4.790001 3.918266 5.481055 3.125803 5.219332 37 H 3.804196 4.610688 7.098954 3.866375 5.975212 38 H 5.274917 4.630849 6.430753 0.978305 2.459144 39 H 6.525036 4.506972 4.507991 2.342511 3.884446 40 H 6.963080 2.577889 2.617019 5.859825 5.261075 41 H 8.405764 5.207569 2.604227 4.775153 5.491317 42 H 5.950068 3.503091 6.177393 4.903522 2.136057 43 H 2.456569 6.848262 11.161210 6.239126 6.765517 44 H 8.094180 6.446674 7.220739 4.648735 3.142316 45 H 4.454895 8.719145 12.727381 7.094702 7.997489 46 H 4.931437 7.472118 10.216851 4.015058 6.044481 47 H 6.800514 10.877375 14.591464 8.555421 9.661774 48 H 7.142126 9.927401 12.480257 6.259396 8.138482 6 7 8 9 10 6 N 0.000000 7 N 5.097616 0.000000 8 N 6.968882 2.262831 0.000000 9 N 7.635417 10.669297 12.644725 0.000000 10 C 3.246374 3.008847 4.534630 10.413793 0.000000 11 C 2.506041 4.490839 5.985619 10.082211 1.572359 12 C 3.584283 2.447827 3.626014 10.439379 1.555465 13 C 4.696786 3.474490 4.467083 11.868537 1.542536 14 C 3.052339 5.431835 7.083932 10.150262 2.571436 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542024 4.366604 4.756816 12.965198 2.585050 17 C 5.535395 3.761366 4.791450 12.275855 2.560701 18 C 1.384862 6.018366 7.780205 6.883333 4.473254 19 C 6.877579 5.296713 5.320504 14.269827 3.879487 20 C 6.872970 4.795287 5.347987 13.636247 3.858543 21 C 6.062838 2.209479 1.327390 12.253511 3.631851 22 C 2.320989 6.534473 8.003331 7.794072 4.859471 23 C 7.428682 5.449846 5.573790 14.551585 4.346506 24 C 2.463624 6.712780 8.604524 5.409169 5.577998 25 C 6.407383 1.327100 1.358887 11.690055 4.164523 26 C 3.757577 7.888763 9.665992 4.843262 6.869870 27 C 2.842182 6.508717 8.582748 4.845046 5.636043 28 C 4.894900 8.737396 10.579214 3.518536 7.968341 29 C 4.230363 7.509391 9.595641 3.519805 6.928334 30 C 5.091599 8.574029 10.553410 2.596101 8.001148 31 C 6.489374 9.699626 11.681755 1.164300 9.319484 32 H 3.335306 5.007481 6.147307 10.969322 2.149788 33 H 2.954861 2.747149 4.171039 9.460787 2.167192 34 H 4.071736 3.319042 3.932016 11.129066 2.198840 35 H 2.832327 5.337322 7.227778 9.374565 2.850931 36 H 4.089659 5.568219 7.052709 11.118627 2.786809 37 H 3.282846 6.432806 8.040497 10.195730 3.518796 38 H 3.799950 1.948101 4.086213 9.730946 1.947663 39 H 5.317249 3.601046 5.013439 11.584354 2.724068 40 H 7.604128 6.131066 5.876712 15.103517 4.740567 41 H 7.618971 5.368588 5.931912 14.054392 4.728570 42 H 6.416614 3.239046 2.154324 12.866618 4.036924 43 H 3.364104 7.402391 8.755226 7.763297 5.881867 44 H 7.111760 2.106056 2.154017 11.840948 5.001438 45 H 4.120444 8.304460 9.924058 5.643231 7.163665 46 H 2.461986 5.772861 7.932887 5.662164 4.855619 47 H 5.860664 9.683456 11.446590 3.500691 8.946788 48 H 4.857815 7.640776 9.788710 3.503048 7.250888 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477813 5.949696 4.304650 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712801 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471563 22 C 3.934303 4.637345 6.241538 4.770085 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588594 7.084289 5.363757 3.597424 25 C 5.687344 3.497878 4.295853 6.630577 6.185401 26 C 6.196594 6.729479 8.383120 6.643182 4.749294 27 C 5.241693 5.833468 7.097360 5.413719 4.135548 28 C 7.390073 7.853720 9.487285 7.722976 5.998717 29 C 6.606705 7.098213 8.367926 6.690050 5.523998 30 C 7.574011 8.022308 9.488234 7.750623 6.330382 31 C 8.951042 9.343460 10.788597 9.060532 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154246 35 H 2.175356 4.212507 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453959 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755943 3.804941 3.775028 39 H 3.785744 3.891685 2.134469 3.675618 4.984840 40 H 5.163501 5.107405 3.433464 5.634101 6.486129 41 H 5.652866 5.732685 3.432485 5.421224 7.064194 42 H 5.135212 2.885542 3.970459 6.450121 5.657659 43 H 4.968323 5.523157 7.245996 5.806218 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384659 6.909945 8.652172 6.948532 4.881203 46 H 4.589025 5.235278 6.253386 4.655149 3.727491 47 H 8.329429 8.755455 10.470520 8.697210 6.895286 48 H 7.067065 7.524663 8.613728 7.018400 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869818 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205323 2.430285 0.000000 21 C 3.822138 4.350111 6.853289 4.589086 5.043035 22 C 6.700107 7.350911 1.374849 8.051855 8.615005 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950878 7.849808 1.474353 9.306372 9.220919 25 C 4.969918 4.411344 7.278383 5.654742 5.155470 26 C 9.167204 9.211481 2.517538 10.536258 10.579041 27 C 8.151333 7.631265 2.490723 9.459228 9.007136 28 C 10.363799 10.207264 3.789965 11.726308 11.588819 29 C 9.473489 8.800970 3.772916 10.765006 10.167529 30 C 10.509283 10.031089 4.287254 11.838383 11.409878 31 C 11.856291 11.250282 5.719039 13.171496 12.620136 32 H 2.750379 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648249 5.486005 5.770830 34 H 2.900303 4.132956 4.820088 4.177282 5.127372 35 H 4.573738 3.871097 4.127685 5.596060 5.022044 36 H 3.376747 3.034917 5.371946 4.162369 3.877229 37 H 4.553348 4.659777 4.313995 5.517945 5.605482 38 H 4.047756 2.927421 4.968236 5.108910 4.252194 39 H 3.356548 1.083095 6.671481 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978045 3.405370 1.083817 42 H 3.746121 4.831263 7.128703 4.438572 5.401561 43 H 7.621616 8.392509 2.219208 8.961504 9.642713 44 H 5.860625 4.971403 7.982066 6.445390 5.626079 45 H 9.291740 9.603232 2.749710 10.662085 10.944138 46 H 7.391063 6.673870 2.679394 8.654940 8.038739 47 H 11.294128 11.236372 4.664230 12.664958 12.616426 48 H 9.810365 8.880573 4.639719 11.048442 10.215365 21 22 23 24 25 21 C 0.000000 22 C 6.938452 0.000000 23 C 5.125394 8.896631 0.000000 24 C 7.826150 2.545041 9.850030 0.000000 25 C 2.098229 7.726186 5.711132 7.946338 0.000000 26 C 8.876689 3.036109 11.154873 1.407039 9.068547 27 C 7.970339 3.786795 9.812055 1.406511 7.732307 28 C 9.902391 4.422360 12.261770 2.431939 9.877669 29 C 9.095819 4.971159 11.048872 2.432232 8.661774 30 C 10.008643 5.234670 12.221447 2.813069 9.698543 31 C 11.227999 6.642770 13.494420 4.244870 10.765021 32 H 4.988948 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877889 6.150867 4.662691 3.883663 34 H 2.656019 4.667458 5.117836 6.073782 4.152358 35 H 6.451335 4.888639 5.755909 4.936853 6.578937 36 H 6.207268 5.794781 4.347678 6.428758 6.650267 37 H 7.053626 4.630128 5.960543 5.385051 7.645922 38 H 3.705005 5.724090 5.157442 5.647239 3.173837 39 H 4.724306 7.342588 3.377074 7.482765 4.341583 40 H 5.101154 8.545388 2.165096 10.015467 6.402142 41 H 5.823400 9.489792 2.146708 9.898652 5.620597 42 H 1.080747 7.007623 5.208263 8.218580 3.157079 43 H 7.685770 1.079840 9.869351 2.952367 8.541525 44 H 3.142940 8.543732 6.313407 8.507644 1.081138 45 H 9.043123 2.738536 11.398127 2.167463 9.462430 46 H 7.363557 4.052736 8.909854 2.149940 7.019436 47 H 10.757207 5.080958 13.250852 3.414214 10.792432 48 H 9.409012 5.912270 11.200874 3.414669 8.745844 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728589 2.459456 2.459781 1.431802 32 H 6.831217 6.159125 8.101278 7.541263 8.419549 33 H 5.750011 4.961687 6.847673 6.198280 7.048155 34 H 7.108379 6.523190 8.323541 7.828318 8.649376 35 H 6.276284 4.732700 7.221619 5.922975 7.076979 36 H 7.725124 6.404246 8.789785 7.649539 8.764009 37 H 6.546759 5.587340 7.651489 6.845005 7.788733 38 H 6.977161 5.289382 7.827030 6.361532 7.565370 39 H 8.873950 7.084956 9.762135 8.162176 9.451964 40 H 11.186222 10.277464 12.425291 11.610753 12.627742 41 H 11.281984 9.555601 12.219880 10.639137 11.934067 42 H 9.201269 8.524709 10.307937 9.706945 10.545468 43 H 2.926163 4.330487 4.265357 5.333102 5.313323 44 H 9.627000 8.143181 10.322719 8.948685 10.016915 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365178 3.259984 0.000000 34 H 10.009665 2.627326 1.778500 0.000000 35 H 8.322278 3.063815 4.282745 4.771182 0.000000 36 H 10.047755 2.501522 4.734905 4.552849 1.775546 37 H 9.103250 2.479565 4.867844 4.902584 1.773849 38 H 8.730606 4.050849 2.616162 3.474964 3.507073 39 H 10.602290 4.330198 4.555172 4.593673 3.572345 40 H 13.987698 4.506190 6.160521 4.657178 6.463535 41 H 13.082079 5.816820 6.625800 6.126919 5.584655 42 H 11.811482 4.952617 3.590004 2.557001 6.883575 43 H 6.650955 5.161250 4.727505 5.458250 5.940998 44 H 10.984470 7.016905 4.779902 5.204900 7.179371 45 H 4.589696 6.865036 5.948928 7.128046 6.740677 46 H 4.605093 5.592472 4.482721 6.021782 3.874659 47 H 2.681210 8.978931 7.731529 9.160154 8.241048 48 H 2.681861 8.068065 6.689214 8.349646 6.136947 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838577 0.000000 39 H 3.191714 4.734044 2.439374 0.000000 40 H 4.962360 6.160040 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468481 7.229114 4.533193 5.382647 4.734286 43 H 6.825680 5.584005 6.724879 8.405605 9.386887 44 H 7.340940 8.396268 3.700803 4.737995 7.227834 45 H 8.034512 6.758896 7.502999 9.377175 11.223006 46 H 5.574908 4.973860 4.384837 6.070963 9.526118 47 H 9.775089 8.565836 8.854826 10.818011 13.325728 48 H 7.895029 7.256788 6.444917 8.135517 11.952523 41 42 43 44 45 41 H 0.000000 42 H 6.271141 0.000000 43 H 10.536414 7.683516 0.000000 44 H 5.906505 4.172844 9.360540 0.000000 45 H 11.717899 9.245354 2.262610 10.103153 0.000000 46 H 8.540534 7.981705 4.803113 7.406682 4.302075 47 H 13.269273 11.115469 4.713022 11.243672 2.454193 48 H 10.583658 10.109703 6.354563 8.913505 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479754 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691662 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0472704733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3142 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1634 725. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 2 cycles NFock= 2 Conv=0.97D-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 0.000000380 -0.000002493 -0.000001708 2 9 0.000000378 -0.000002187 -0.000000512 3 9 0.000000010 0.000000487 -0.000000071 4 8 -0.000000201 0.000001108 0.000000466 5 7 -0.000000163 -0.000001108 0.000002506 6 7 -0.000000011 -0.000000142 -0.000000892 7 7 -0.000000313 0.000000241 0.000002866 8 7 -0.000000234 -0.000001287 0.000004194 9 7 -0.000000482 0.000002654 0.000000007 10 6 0.000000078 -0.000000103 0.000000057 11 6 0.000000284 -0.000000382 -0.000001247 12 6 0.000000067 -0.000001263 0.000001052 13 6 0.000000047 0.000000093 0.000000104 14 6 0.000000209 0.000000820 -0.000002289 15 6 0.000000553 -0.000000701 -0.000001574 16 6 0.000000046 -0.000001000 -0.000000251 17 6 -0.000000262 0.000001293 0.000000202 18 6 0.000000092 -0.000000651 -0.000001608 19 6 0.000000165 -0.000000864 -0.000000368 20 6 -0.000000294 0.000001417 0.000000279 21 6 -0.000000333 -0.000001504 0.000003115 22 6 0.000000547 -0.000002029 -0.000001481 23 6 -0.000000048 0.000000339 -0.000000023 24 6 0.000000073 0.000000006 -0.000001026 25 6 -0.000000754 0.000000118 0.000004339 26 6 0.000000265 -0.000000576 -0.000001118 27 6 -0.000000101 0.000001299 -0.000000610 28 6 0.000000148 0.000000119 -0.000000895 29 6 -0.000000303 0.000001964 -0.000000316 30 6 -0.000000276 0.000001365 -0.000000468 31 6 0.000000077 0.000002233 -0.000000394 32 1 0.000000369 -0.000001210 -0.000001697 33 1 0.000000017 -0.000001186 0.000001138 34 1 0.000000174 -0.000002138 0.000000761 35 1 0.000000026 0.000001636 -0.000001979 36 1 0.000000144 0.000001085 -0.000002347 37 1 0.000000347 0.000000537 -0.000003305 38 1 -0.000000365 0.000001199 0.000001444 39 1 -0.000000324 0.000002127 0.000000505 40 1 0.000000318 -0.000001716 -0.000000566 41 1 -0.000000366 0.000002379 0.000000466 42 1 0.000000013 -0.000002722 0.000002843 43 1 0.000000667 -0.000002759 -0.000001623 44 1 -0.000000712 0.000000705 0.000004934 45 1 0.000000399 -0.000001597 -0.000001458 46 1 -0.000000162 0.000001744 -0.000000395 47 1 0.000000202 -0.000000355 -0.000001056 48 1 -0.000000392 0.000003004 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004934 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000058 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 68 Trust test= 0.00D+00 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00092 0.00238 0.00329 0.00385 0.00512 Eigenvalues --- 0.00733 0.00964 0.01299 0.01418 0.01471 Eigenvalues --- 0.01746 0.01777 0.01894 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02110 0.02123 0.02130 Eigenvalues --- 0.02135 0.02150 0.02162 0.02172 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02269 0.02392 Eigenvalues --- 0.02446 0.02517 0.02945 0.03776 0.04693 Eigenvalues --- 0.04795 0.04900 0.05388 0.05515 0.05618 Eigenvalues --- 0.05642 0.05825 0.05857 0.06540 0.07221 Eigenvalues --- 0.07985 0.08262 0.08280 0.09438 0.12396 Eigenvalues --- 0.14010 0.15094 0.15272 0.15968 0.15991 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16014 Eigenvalues --- 0.16023 0.16083 0.16133 0.16252 0.17118 Eigenvalues --- 0.18099 0.18794 0.19838 0.20367 0.21973 Eigenvalues --- 0.22347 0.22728 0.22980 0.23882 0.23949 Eigenvalues --- 0.24057 0.24510 0.24837 0.24926 0.25003 Eigenvalues --- 0.25246 0.25445 0.25759 0.25959 0.26457 Eigenvalues --- 0.26804 0.27953 0.28541 0.29477 0.30594 Eigenvalues --- 0.31462 0.31744 0.32561 0.34266 0.34424 Eigenvalues --- 0.34553 0.34661 0.34715 0.34830 0.35108 Eigenvalues --- 0.35197 0.35437 0.35468 0.35500 0.35540 Eigenvalues --- 0.35625 0.35685 0.35708 0.35953 0.36110 Eigenvalues --- 0.36135 0.40696 0.41008 0.41189 0.41870 Eigenvalues --- 0.41921 0.42694 0.43959 0.44367 0.44957 Eigenvalues --- 0.45710 0.46136 0.46490 0.46782 0.47154 Eigenvalues --- 0.47164 0.48087 0.48974 0.49597 0.50664 Eigenvalues --- 0.51261 0.53085 0.53622 0.54993 0.59345 Eigenvalues --- 0.62293 0.63426 1.25572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.08260586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.08619 0.91381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 0.00000 0.00000 -0.00000 0.00000 3.33967 R2 3.25888 0.00000 -0.00000 0.00000 0.00000 3.25888 R3 2.57410 0.00000 0.00000 -0.00000 0.00000 2.57410 R4 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R5 2.67404 -0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 0.00000 0.00000 -0.00000 0.00000 1.84873 R7 2.57498 0.00000 0.00000 -0.00000 0.00000 2.57498 R8 2.75547 0.00000 0.00000 -0.00000 0.00000 2.75547 R9 2.54645 0.00000 0.00000 -0.00000 0.00000 2.54645 R10 2.45548 -0.00000 -0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 -0.00000 -0.00000 -0.00000 -0.00000 2.61701 R12 2.50785 0.00000 0.00000 -0.00000 0.00000 2.50785 R13 2.50840 -0.00000 -0.00000 0.00000 -0.00000 2.50840 R14 2.56792 -0.00000 -0.00000 0.00000 -0.00000 2.56792 R15 2.20021 -0.00000 -0.00000 0.00000 -0.00000 2.20021 R16 2.97133 -0.00000 0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 0.00000 -0.00000 0.00000 -0.00000 2.93940 R18 2.91497 0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90992 -0.00000 -0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 -0.00000 0.00000 -0.00000 -0.00000 2.85807 R21 2.06589 -0.00000 0.00000 -0.00000 0.00000 2.06589 R22 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 R23 2.05817 0.00000 0.00000 -0.00000 0.00000 2.05817 R24 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R25 2.64664 0.00000 0.00000 -0.00000 0.00000 2.64664 R26 2.06095 -0.00000 -0.00000 0.00000 -0.00000 2.06095 R27 2.06482 0.00000 0.00000 -0.00000 0.00000 2.06482 R28 2.06600 -0.00000 -0.00000 0.00000 -0.00000 2.06600 R29 2.62234 -0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R31 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R32 2.59809 0.00000 -0.00000 0.00000 0.00000 2.59809 R33 2.78612 0.00000 -0.00000 0.00000 0.00000 2.78612 R34 2.62612 -0.00000 -0.00000 0.00000 -0.00000 2.62612 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 -0.00000 -0.00000 0.00000 -0.00000 2.62429 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65892 0.00000 -0.00000 0.00000 0.00000 2.65892 R41 2.65792 -0.00000 -0.00000 0.00000 0.00000 2.65792 R42 2.04306 -0.00000 -0.00000 0.00000 -0.00000 2.04306 R43 2.62223 0.00000 0.00000 -0.00000 0.00000 2.62223 R44 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 R45 2.62421 -0.00000 0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 0.00000 0.00000 -0.00000 -0.00000 2.65558 R50 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0.00000 0.00600 D25 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D26 0.00634 0.00000 0.00000 -0.00000 0.00000 0.00634 D27 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D28 -0.00785 0.00000 -0.00000 0.00000 -0.00000 -0.00785 D29 3.13836 0.00000 -0.00000 0.00000 0.00000 3.13836 D30 -0.92050 -0.00000 0.00000 -0.00000 -0.00000 -0.92050 D31 1.25430 0.00000 0.00000 -0.00000 -0.00000 1.25430 D32 -2.98164 -0.00000 0.00000 -0.00000 -0.00000 -2.98164 D33 -2.98819 -0.00000 0.00000 -0.00000 -0.00000 -2.98820 D34 -0.81339 -0.00000 0.00000 -0.00000 -0.00000 -0.81339 D35 1.23385 -0.00000 0.00000 -0.00000 -0.00000 1.23385 D36 1.17380 -0.00000 0.00000 -0.00000 -0.00000 1.17380 D37 -2.93458 0.00000 0.00000 -0.00000 -0.00000 -2.93458 D38 -0.88733 -0.00000 0.00000 -0.00000 -0.00000 -0.88733 D39 1.15072 0.00000 0.00000 -0.00000 0.00000 1.15072 D40 -0.93553 -0.00000 0.00000 -0.00000 0.00000 -0.93553 D41 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D42 -3.08563 0.00000 0.00000 -0.00000 0.00000 -3.08563 D43 1.11131 -0.00000 0.00000 -0.00000 0.00000 1.11131 D44 -0.98877 -0.00000 0.00000 -0.00000 0.00000 -0.98877 D45 -0.97574 0.00000 0.00000 -0.00000 0.00000 -0.97574 D46 -3.06198 0.00000 0.00000 -0.00000 0.00000 -3.06198 D47 1.12113 0.00000 0.00000 -0.00000 0.00000 1.12113 D48 -3.09927 0.00000 0.00000 -0.00000 -0.00000 -3.09927 D49 0.04758 -0.00000 0.00000 -0.00000 -0.00000 0.04758 D50 1.12707 -0.00000 -0.00000 -0.00000 -0.00000 1.12707 D51 -2.00927 -0.00000 -0.00000 -0.00000 -0.00000 -2.00927 D52 -0.98866 0.00000 0.00000 -0.00000 -0.00000 -0.98866 D53 2.15819 0.00000 0.00000 -0.00000 -0.00000 2.15819 D54 1.12785 -0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97691 -0.00000 0.00000 -0.00000 -0.00000 -0.97691 D56 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.08076 0.00000 0.00000 -0.00000 0.00000 -1.08076 D58 3.09766 0.00000 0.00000 -0.00000 0.00000 3.09766 D59 1.01057 0.00000 0.00000 -0.00000 0.00000 1.01057 D60 -3.12103 -0.00000 0.00000 -0.00000 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-0.00000 0.00289 D79 0.00186 -0.00000 -0.00000 0.00000 -0.00000 0.00186 D80 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D81 -0.00104 -0.00000 0.00000 -0.00000 0.00000 -0.00104 D82 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D83 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D84 -0.00763 0.00000 0.00000 0.00000 0.00000 -0.00763 D85 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D86 -3.13823 -0.00000 -0.00000 -0.00000 -0.00000 -3.13823 D87 3.13904 0.00000 0.00000 -0.00000 0.00000 3.13904 D88 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D89 -3.07311 -0.00000 -0.00000 -0.00000 -0.00000 -3.07311 D90 0.06918 -0.00000 -0.00000 0.00000 -0.00000 0.06917 D91 0.07134 -0.00000 -0.00000 -0.00000 -0.00000 0.07134 D92 -3.06956 -0.00000 -0.00000 0.00000 -0.00000 -3.06956 D93 -3.14141 0.00000 -0.00000 0.00000 0.00000 -3.14141 D94 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D95 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 D96 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D98 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D99 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D101 -3.13801 0.00000 -0.00000 0.00000 -0.00000 -3.13801 D102 0.00874 -0.00000 -0.00000 0.00000 -0.00000 0.00874 D103 0.00289 0.00000 -0.00000 -0.00000 -0.00000 0.00289 D104 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D105 3.13868 0.00000 0.00000 -0.00000 0.00000 3.13868 D106 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D107 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D108 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D109 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D110 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D111 3.13490 -0.00000 0.00000 0.00000 0.00000 3.13490 D112 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D113 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D114 -3.14031 -0.00000 -0.00000 0.00000 -0.00000 -3.14031 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 -0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D119 3.13875 0.00000 0.00000 -0.00000 0.00000 3.13875 D120 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D121 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.363274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786978 2.573209 2 9 0 -3.575331 -1.121613 1.750315 3 9 0 -7.052018 -1.123894 -1.407995 4 8 0 -0.882082 0.264038 -1.287076 5 7 0 -2.113386 2.063889 0.703596 6 7 0 1.549350 -1.024320 0.243233 7 7 0 -1.792712 2.767601 -0.418319 8 7 0 -3.440388 3.816837 0.723903 9 7 0 8.659367 1.015540 -1.650496 10 6 0 -1.571356 -0.221115 -0.150472 11 6 0 -0.894227 -1.580160 0.257947 12 6 0 -1.434169 0.809631 1.006341 13 6 0 -3.057846 -0.467773 -0.480509 14 6 0 -0.816761 -2.550804 -0.934959 15 6 0 0.477708 -1.407051 0.870530 16 6 0 -3.986655 -0.901709 0.470501 17 6 0 -3.548475 -0.268659 -1.777102 18 6 0 2.663055 -0.995922 1.065849 19 6 0 -5.327247 -1.129523 0.193770 20 6 0 -4.886520 -0.483630 -2.107289 21 6 0 -3.096499 2.706235 1.364424 22 6 0 2.422523 -1.378195 2.364395 23 6 0 -5.754060 -0.910636 -1.110506 24 6 0 3.957325 -0.572020 0.501147 25 6 0 -2.619563 3.803936 -0.358988 26 6 0 5.141390 -0.598613 1.260780 27 6 0 4.022614 -0.126339 -0.831286 28 6 0 6.349941 -0.191788 0.713611 29 6 0 5.226669 0.282412 -1.389479 30 6 0 6.401922 0.253353 -0.619596 31 6 0 7.646816 0.673600 -1.188530 32 1 0 -1.536116 -2.020291 1.025671 33 1 0 -0.374380 1.022712 1.159820 34 1 0 -1.860934 0.424493 1.931411 35 1 0 -0.164975 -2.148281 -1.711217 36 1 0 -1.808823 -2.720326 -1.360372 37 1 0 -0.415483 -3.513233 -0.606367 38 1 0 -1.064905 1.222661 -1.355631 39 1 0 -2.850972 0.056605 -2.539196 40 1 0 -6.007450 -1.463948 0.967300 41 1 0 -5.254015 -0.326085 -3.114654 42 1 0 -3.517349 2.339213 2.289731 43 1 0 3.111585 -1.439245 3.193565 44 1 0 -2.622601 4.571423 -1.120444 45 1 0 5.125368 -0.944069 2.288646 46 1 0 3.113825 -0.104317 -1.420312 47 1 0 7.255481 -0.217962 1.309642 48 1 0 5.263747 0.625137 -2.417763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462820 0.000000 3 F 8.793210 4.697051 0.000000 4 O 4.669645 4.289448 6.325274 0.000000 5 N 5.155790 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758995 3.148582 4.812961 7 N 6.017543 4.796529 6.616910 2.802109 1.362621 8 N 7.243458 5.045792 6.480717 4.817815 2.198676 9 N 9.385654 12.877141 15.858235 9.577895 11.076687 10 C 3.912359 2.905134 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743359 2.977881 6.413093 2.421205 1.458134 13 C 5.063895 2.381570 4.152606 2.433115 2.950156 14 C 3.921416 4.106457 6.413912 2.837533 5.065717 15 C 1.767276 4.157237 7.872015 3.049071 4.334634 16 C 5.266668 1.362157 3.602022 3.753188 3.515429 17 C 6.308348 3.629177 3.625256 2.762887 3.695149 18 C 2.553180 6.277081 10.025913 4.437539 5.684018 19 C 6.568948 2.343524 2.353831 4.888190 4.559244 20 C 7.449249 4.123997 2.363965 4.155392 4.699063 21 C 6.043534 3.876933 6.164603 4.230652 1.347521 22 C 1.724528 6.034664 10.201104 5.191395 5.931329 23 C 7.534813 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655284 11.187271 5.226528 6.621369 25 C 7.160932 5.442764 6.710483 4.051057 2.100729 26 C 4.725403 8.746107 12.493097 6.596814 7.747977 27 C 4.999160 8.086037 11.134414 4.941273 6.693538 28 C 6.103102 10.022492 13.600829 7.517492 8.758772 29 C 6.319378 9.450121 12.358972 6.109636 7.837794 30 C 6.796020 10.346622 13.547210 7.314531 8.805643 31 C 8.223776 11.738662 14.809959 8.539295 10.038655 32 H 2.778923 2.343316 6.095198 3.315829 4.137330 33 H 3.343548 3.897807 7.469434 2.611637 2.077579 34 H 3.488968 2.315684 6.363685 3.367871 2.063706 35 H 4.398046 4.966566 6.969410 2.552141 5.231635 36 H 4.790001 3.918266 5.481054 3.125804 5.219332 37 H 3.804196 4.610688 7.098954 3.866375 5.975212 38 H 5.274917 4.630849 6.430753 0.978305 2.459144 39 H 6.525036 4.506972 4.507991 2.342511 3.884445 40 H 6.963080 2.577889 2.617019 5.859825 5.261075 41 H 8.405764 5.207569 2.604227 4.775153 5.491317 42 H 5.950068 3.503091 6.177392 4.903522 2.136057 43 H 2.456569 6.848262 11.161210 6.239126 6.765516 44 H 8.094179 6.446674 7.220738 4.648735 3.142316 45 H 4.454895 8.719144 12.727381 7.094699 7.997484 46 H 4.931437 7.472120 10.216852 4.015061 6.044488 47 H 6.800514 10.877374 14.591463 8.555419 9.661770 48 H 7.142126 9.927402 12.480257 6.259398 8.138488 6 7 8 9 10 6 N 0.000000 7 N 5.097616 0.000000 8 N 6.968883 2.262831 0.000000 9 N 7.635417 10.669299 12.644727 0.000000 10 C 3.246374 3.008848 4.534630 10.413793 0.000000 11 C 2.506041 4.490840 5.985619 10.082211 1.572359 12 C 3.584284 2.447827 3.626014 10.439380 1.555465 13 C 4.696786 3.474490 4.467083 11.868537 1.542536 14 C 3.052339 5.431835 7.083932 10.150262 2.571436 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542025 4.366604 4.756816 12.965198 2.585050 17 C 5.535395 3.761366 4.791450 12.275855 2.560701 18 C 1.384862 6.018365 7.780205 6.883333 4.473254 19 C 6.877579 5.296713 5.320503 14.269827 3.879487 20 C 6.872970 4.795287 5.347987 13.636247 3.858543 21 C 6.062838 2.209479 1.327390 12.253512 3.631851 22 C 2.320989 6.534472 8.003331 7.794072 4.859471 23 C 7.428682 5.449847 5.573790 14.551585 4.346506 24 C 2.463624 6.712780 8.604525 5.409169 5.577998 25 C 6.407383 1.327100 1.358887 11.690056 4.164523 26 C 3.757577 7.888760 9.665990 4.843262 6.869869 27 C 2.842182 6.508721 8.582753 4.845046 5.636044 28 C 4.894900 8.737394 10.579212 3.518536 7.968341 29 C 4.230363 7.509395 9.595646 3.519805 6.928335 30 C 5.091599 8.574030 10.553411 2.596101 8.001148 31 C 6.489374 9.699627 11.681757 1.164300 9.319484 32 H 3.335306 5.007481 6.147307 10.969322 2.149788 33 H 2.954861 2.747149 4.171039 9.460788 2.167192 34 H 4.071736 3.319042 3.932016 11.129067 2.198840 35 H 2.832327 5.337323 7.227778 9.374565 2.850931 36 H 4.089658 5.568219 7.052709 11.118627 2.786809 37 H 3.282846 6.432807 8.040497 10.195729 3.518796 38 H 3.799949 1.948101 4.086213 9.730946 1.947663 39 H 5.317249 3.601046 5.013439 11.584353 2.724068 40 H 7.604128 6.131066 5.876711 15.103517 4.740567 41 H 7.618970 5.368588 5.931911 14.054392 4.728570 42 H 6.416614 3.239046 2.154324 12.866620 4.036924 43 H 3.364104 7.402390 8.755226 7.763297 5.881867 44 H 7.111760 2.106056 2.154017 11.840949 5.001438 45 H 4.120444 8.304455 9.924052 5.643231 7.163663 46 H 2.461985 5.772868 7.932895 5.662164 4.855622 47 H 5.860664 9.683452 11.446585 3.500691 8.946787 48 H 4.857814 7.640782 9.788718 3.503048 7.250889 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510647 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477813 5.949695 4.304650 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850857 20 C 4.768136 4.825551 2.447593 4.712801 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471563 22 C 3.934303 4.637344 6.241538 4.770085 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588594 7.084289 5.363757 3.597424 25 C 5.687344 3.497878 4.295853 6.630578 6.185401 26 C 6.196594 6.729477 8.383119 6.643184 4.749294 27 C 5.241693 5.833471 7.097361 5.413717 4.135548 28 C 7.390073 7.853719 9.487284 7.722977 5.998717 29 C 6.606705 7.098216 8.367926 6.690049 5.523998 30 C 7.574011 8.022309 9.488234 7.750622 6.330382 31 C 8.951042 9.343461 10.788597 9.060532 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154246 35 H 2.175356 4.212507 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453959 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775027 39 H 3.785744 3.891685 2.134469 3.675618 4.984840 40 H 5.163501 5.107405 3.433464 5.634101 6.486129 41 H 5.652866 5.732685 3.432485 5.421224 7.064194 42 H 5.135212 2.885542 3.970459 6.450121 5.657659 43 H 4.968323 5.523157 7.245996 5.806218 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384659 6.909941 8.652171 6.948534 4.881203 46 H 4.589025 5.235284 6.253388 4.655146 3.727491 47 H 8.329429 8.755453 10.470519 8.697211 6.895286 48 H 7.067065 7.524667 8.613729 7.018397 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676973 6.869818 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205323 2.430285 0.000000 21 C 3.822137 4.350111 6.853289 4.589085 5.043035 22 C 6.700107 7.350911 1.374849 8.051855 8.615005 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950878 7.849808 1.474353 9.306372 9.220919 25 C 4.969918 4.411344 7.278383 5.654742 5.155470 26 C 9.167204 9.211480 2.517538 10.536258 10.579040 27 C 8.151334 7.631265 2.490723 9.459228 9.007136 28 C 10.363799 10.207263 3.789965 11.726308 11.588818 29 C 9.473490 8.800971 3.772916 10.765006 10.167529 30 C 10.509283 10.031088 4.287254 11.838383 11.409877 31 C 11.856292 11.250281 5.719040 13.171496 12.620135 32 H 2.750379 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648249 5.486006 5.770830 34 H 2.900303 4.132956 4.820088 4.177282 5.127372 35 H 4.573738 3.871097 4.127685 5.596060 5.022043 36 H 3.376746 3.034917 5.371946 4.162369 3.877230 37 H 4.553348 4.659777 4.313995 5.517945 5.605482 38 H 4.047756 2.927421 4.968236 5.108910 4.252194 39 H 3.356548 1.083095 6.671481 3.874008 2.149850 40 H 2.155582 3.873889 8.683687 1.082989 3.416227 41 H 3.845892 2.168227 8.978045 3.405370 1.083817 42 H 3.746121 4.831263 7.128703 4.438571 5.401560 43 H 7.621616 8.392509 2.219208 8.961505 9.642713 44 H 5.860625 4.971403 7.982066 6.445390 5.626079 45 H 9.291739 9.603231 2.749710 10.662084 10.944137 46 H 7.391065 6.673871 2.679394 8.654941 8.038740 47 H 11.294127 11.236371 4.664230 12.664958 12.616425 48 H 9.810366 8.880574 4.639719 11.048443 10.215365 21 22 23 24 25 21 C 0.000000 22 C 6.938451 0.000000 23 C 5.125393 8.896631 0.000000 24 C 7.826150 2.545041 9.850030 0.000000 25 C 2.098229 7.726185 5.711132 7.946338 0.000000 26 C 8.876687 3.036109 11.154873 1.407039 9.068544 27 C 7.970344 3.786795 9.812055 1.406511 7.732312 28 C 9.902390 4.422360 12.261769 2.431939 9.877666 29 C 9.095824 4.971160 11.048873 2.432232 8.661778 30 C 10.008644 5.234670 12.221447 2.813069 9.698544 31 C 11.228000 6.642770 13.494420 4.244870 10.765022 32 H 4.988947 4.227918 4.856504 5.705305 6.083812 33 H 3.207186 3.877888 6.150867 4.662691 3.883663 34 H 2.656019 4.667458 5.117836 6.073783 4.152359 35 H 6.451335 4.888639 5.755909 4.936853 6.578937 36 H 6.207268 5.794781 4.347678 6.428758 6.650267 37 H 7.053626 4.630128 5.960543 5.385051 7.645922 38 H 3.705005 5.724090 5.157442 5.647238 3.173837 39 H 4.724306 7.342588 3.377074 7.482764 4.341583 40 H 5.101153 8.545388 2.165096 10.015467 6.402141 41 H 5.823399 9.489792 2.146708 9.898651 5.620596 42 H 1.080747 7.007622 5.208263 8.218580 3.157079 43 H 7.685770 1.079840 9.869352 2.952367 8.541525 44 H 3.142940 8.543731 6.313406 8.507644 1.081138 45 H 9.043118 2.738535 11.398127 2.167463 9.462424 46 H 7.363564 4.052737 8.909855 2.149940 7.019444 47 H 10.757203 5.080958 13.250852 3.414214 10.792428 48 H 9.409018 5.912271 11.200875 3.414669 8.745851 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728589 2.459456 2.459781 1.431802 32 H 6.831217 6.159125 8.101278 7.541263 8.419549 33 H 5.750009 4.961691 6.847672 6.198283 7.048156 34 H 7.108378 6.523193 8.323540 7.828321 8.649377 35 H 6.276285 4.732698 7.221620 5.922973 7.076979 36 H 7.725125 6.404245 8.789786 7.649538 8.764009 37 H 6.546761 5.587337 7.651490 6.845003 7.788733 38 H 6.977159 5.289384 7.827029 6.361534 7.565370 39 H 8.873949 7.084956 9.762134 8.162176 9.451964 40 H 11.186222 10.277465 12.425291 11.610754 12.627742 41 H 11.281983 9.555601 12.219880 10.639137 11.934067 42 H 9.201267 8.524713 10.307935 9.706949 10.545470 43 H 2.926163 4.330488 4.265357 5.333102 5.313323 44 H 9.626997 8.143185 10.322716 8.948689 10.016916 45 H 1.084483 3.408625 2.132191 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365179 3.259984 0.000000 34 H 10.009666 2.627326 1.778500 0.000000 35 H 8.322278 3.063815 4.282745 4.771182 0.000000 36 H 10.047755 2.501522 4.734905 4.552848 1.775546 37 H 9.103250 2.479565 4.867844 4.902584 1.773849 38 H 8.730606 4.050849 2.616162 3.474964 3.507074 39 H 10.602289 4.330198 4.555172 4.593673 3.572345 40 H 13.987698 4.506191 6.160521 4.657178 6.463535 41 H 13.082079 5.816821 6.625800 6.126919 5.584654 42 H 11.811484 4.952617 3.590004 2.557001 6.883575 43 H 6.650955 5.161250 4.727504 5.458250 5.940998 44 H 10.984471 7.016905 4.779902 5.204900 7.179371 45 H 4.589696 6.865036 5.948924 7.128043 6.740680 46 H 4.605093 5.592472 4.482728 6.021787 3.874655 47 H 2.681210 8.978932 7.731526 9.160152 8.241049 48 H 2.681861 8.068065 6.689219 8.349650 6.136944 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838578 0.000000 39 H 3.191715 4.734044 2.439374 0.000000 40 H 4.962359 6.160040 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468480 7.229113 4.533192 5.382647 4.734285 43 H 6.825680 5.584005 6.724879 8.405604 9.386887 44 H 7.340940 8.396268 3.700803 4.737995 7.227834 45 H 8.034514 6.758900 7.502996 9.377174 11.223006 46 H 5.574905 4.973855 4.384842 6.070964 9.526119 47 H 9.775091 8.565838 8.854824 10.818009 13.325728 48 H 7.895027 7.256784 6.444921 8.135517 11.952524 41 42 43 44 45 41 H 0.000000 42 H 6.271140 0.000000 43 H 10.536414 7.683516 0.000000 44 H 5.906505 4.172844 9.360539 0.000000 45 H 11.717899 9.245350 2.262609 10.103146 0.000000 46 H 8.540535 7.981712 4.803113 7.406690 4.302075 47 H 13.269272 11.115466 4.713022 11.243667 2.454193 48 H 10.583658 10.109709 6.354564 8.913513 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479754 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691662 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0472596939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3276 565. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3316 2886. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 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 0.000000557 -0.000002437 -0.000001773 2 9 0.000000364 -0.000002179 -0.000000540 3 9 -0.000000058 0.000000474 -0.000000086 4 8 -0.000000221 0.000001156 0.000000467 5 7 -0.000000172 -0.000000910 0.000002326 6 7 0.000000138 -0.000000051 -0.000001126 7 7 -0.000000445 0.000000131 0.000003110 8 7 -0.000000445 -0.000001101 0.000004297 9 7 -0.000000303 0.000002721 -0.000000075 10 6 -0.000000012 -0.000000064 0.000000079 11 6 0.000000223 -0.000000369 -0.000001339 12 6 -0.000000006 -0.000001148 0.000001076 13 6 -0.000000025 0.000000069 0.000000032 14 6 0.000000188 0.000000795 -0.000002302 15 6 0.000000285 -0.000000813 -0.000001343 16 6 0.000000175 -0.000000970 -0.000000289 17 6 -0.000000190 0.000001279 0.000000318 18 6 0.000000237 -0.000000727 -0.000001221 19 6 0.000000167 -0.000000877 -0.000000308 20 6 -0.000000225 0.000001436 0.000000251 21 6 -0.000000120 -0.000001834 0.000003168 22 6 0.000000479 -0.000002031 -0.000001552 23 6 -0.000000042 0.000000346 -0.000000040 24 6 0.000000112 -0.000000000 -0.000000994 25 6 -0.000000489 -0.000000019 0.000004119 26 6 0.000000312 -0.000000593 -0.000001146 27 6 -0.000000072 0.000001341 -0.000000629 28 6 0.000000131 0.000000148 -0.000001087 29 6 -0.000000087 0.000002013 -0.000000238 30 6 -0.000000059 0.000001430 -0.000000535 31 6 -0.000000514 0.000002031 -0.000000132 32 1 0.000000382 -0.000001211 -0.000001689 33 1 0.000000009 -0.000001202 0.000001142 34 1 0.000000194 -0.000002143 0.000000747 35 1 0.000000037 0.000001644 -0.000001991 36 1 0.000000157 0.000001091 -0.000002337 37 1 0.000000355 0.000000528 -0.000003297 38 1 -0.000000340 0.000001170 0.000001429 39 1 -0.000000357 0.000002113 0.000000519 40 1 0.000000301 -0.000001721 -0.000000556 41 1 -0.000000378 0.000002376 0.000000458 42 1 -0.000000013 -0.000002691 0.000002848 43 1 0.000000591 -0.000002748 -0.000001729 44 1 -0.000000743 0.000000764 0.000004915 45 1 0.000000396 -0.000001612 -0.000001496 46 1 -0.000000202 0.000001769 -0.000000416 47 1 0.000000154 -0.000000384 -0.000001071 48 1 -0.000000429 0.000003012 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004915 RMS 0.000001349 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 0.000000023 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 DE= 5.00D-12 DEPred=-3.36D-12 R=-1.49D+00 Trust test=-1.49D+00 RLast= 9.50D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00241 0.00320 0.00420 0.00510 Eigenvalues --- 0.00732 0.00963 0.01297 0.01417 0.01474 Eigenvalues --- 0.01746 0.01795 0.01898 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02110 0.02124 0.02130 Eigenvalues --- 0.02134 0.02150 0.02162 0.02172 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02269 0.02391 Eigenvalues --- 0.02446 0.02524 0.02942 0.03774 0.04689 Eigenvalues --- 0.04806 0.04928 0.05401 0.05515 0.05619 Eigenvalues --- 0.05668 0.05841 0.05887 0.06538 0.07246 Eigenvalues --- 0.07994 0.08273 0.08287 0.09439 0.12457 Eigenvalues --- 0.14009 0.15197 0.15387 0.15969 0.15997 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16015 Eigenvalues --- 0.16033 0.16090 0.16132 0.16265 0.17118 Eigenvalues --- 0.18095 0.18947 0.19853 0.20484 0.21971 Eigenvalues --- 0.22352 0.22728 0.23077 0.23880 0.23988 Eigenvalues --- 0.24068 0.24501 0.24883 0.24934 0.25010 Eigenvalues --- 0.25249 0.25443 0.25763 0.25973 0.26448 Eigenvalues --- 0.26811 0.27983 0.28591 0.29498 0.30608 Eigenvalues --- 0.31491 0.31744 0.32822 0.34282 0.34425 Eigenvalues --- 0.34553 0.34668 0.34716 0.34835 0.35113 Eigenvalues --- 0.35211 0.35437 0.35472 0.35513 0.35540 Eigenvalues --- 0.35625 0.35683 0.35711 0.35955 0.36120 Eigenvalues --- 0.36156 0.40651 0.41001 0.41233 0.41870 Eigenvalues --- 0.41947 0.42694 0.43977 0.44380 0.45041 Eigenvalues --- 0.45690 0.46145 0.46552 0.46835 0.47160 Eigenvalues --- 0.47194 0.48075 0.48909 0.49542 0.50676 Eigenvalues --- 0.51248 0.53063 0.53719 0.54980 0.59514 Eigenvalues --- 0.62375 0.63539 1.25579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.99748974D-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: 0.98942 0.01058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 -0.00000 0.00000 0.00000 3.33967 R2 3.25888 -0.00000 -0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 -0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 -0.00000 0.00000 0.00000 0.00000 2.67404 R6 1.84873 -0.00000 -0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 -0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 -0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 -0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 R11 2.61701 0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 -0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 0.00000 0.00000 0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 0.00000 0.00000 -0.00000 -0.00000 2.97133 R17 2.93940 -0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 0.00000 0.00000 0.00000 0.00000 2.90992 R20 2.85807 0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 -0.00000 -0.00000 -0.00000 -0.00000 2.06589 R22 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R23 2.05817 -0.00000 -0.00000 -0.00000 -0.00000 2.05817 R24 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 -0.00000 0.00000 -0.00000 -0.00000 2.06095 R27 2.06482 -0.00000 -0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 R29 2.62234 -0.00000 0.00000 -0.00000 -0.00000 2.62234 R30 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R31 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 0.00000 -0.00000 0.00000 0.00000 2.59809 R33 2.78612 0.00000 -0.00000 0.00000 0.00000 2.78612 R34 2.62612 0.00000 0.00000 0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 0.00000 -0.00000 0.00000 0.00000 2.65892 R41 2.65792 0.00000 -0.00000 0.00000 0.00000 2.65792 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 R45 2.62421 -0.00000 0.00000 -0.00000 -0.00000 2.62421 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R47 2.65793 -0.00000 0.00000 -0.00000 -0.00000 2.65793 R48 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R49 2.65558 -0.00000 0.00000 -0.00000 -0.00000 2.65558 R50 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R51 2.70571 -0.00000 -0.00000 -0.00000 -0.00000 2.70571 A1 1.55726 0.00000 0.00000 0.00000 0.00000 1.55726 A2 1.87676 0.00000 0.00000 -0.00000 -0.00000 1.87676 A3 2.10082 -0.00000 -0.00000 0.00000 0.00000 2.10082 A4 1.90635 0.00000 0.00000 0.00000 0.00000 1.90635 A5 2.27583 -0.00000 -0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 -0.00000 -0.00000 -0.00000 -0.00000 1.96332 A7 1.79246 0.00000 0.00000 0.00000 0.00000 1.79246 A8 1.79271 -0.00000 -0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 0.00000 -0.00000 0.00000 0.00000 1.87047 A10 1.90415 -0.00000 0.00000 0.00000 0.00000 1.90415 A11 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A12 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A13 1.90960 -0.00000 -0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94472 -0.00000 0.00000 -0.00000 -0.00000 1.94472 A16 1.97895 0.00000 0.00000 0.00000 0.00000 1.97895 A17 1.85203 0.00000 0.00000 0.00000 0.00000 1.85203 A18 1.91802 -0.00000 -0.00000 -0.00000 -0.00000 1.91802 A19 1.89630 -0.00000 -0.00000 -0.00000 -0.00000 1.89630 A20 1.86947 -0.00000 -0.00000 -0.00000 -0.00000 1.86947 A21 1.95467 -0.00000 -0.00000 0.00000 0.00000 1.95467 A22 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A23 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A24 1.89597 -0.00000 -0.00000 -0.00000 -0.00000 1.89597 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90705 -0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14622 -0.00000 -0.00000 -0.00000 -0.00000 2.14622 A28 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A29 2.02756 0.00000 0.00000 0.00000 0.00000 2.02756 A30 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A31 1.93236 0.00000 -0.00000 0.00000 0.00000 1.93236 A32 1.91828 0.00000 -0.00000 -0.00000 -0.00000 1.91828 A33 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A34 1.89597 0.00000 -0.00000 0.00000 0.00000 1.89597 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.97861 -0.00000 -0.00000 -0.00000 -0.00000 1.97861 A37 2.10671 0.00000 0.00000 -0.00000 -0.00000 2.10671 A38 2.19728 0.00000 0.00000 0.00000 0.00000 2.19728 A39 2.08117 -0.00000 0.00000 -0.00000 -0.00000 2.08117 A40 2.04045 0.00000 -0.00000 -0.00000 -0.00000 2.04045 A41 2.16156 0.00000 0.00000 0.00000 0.00000 2.16156 A42 2.13328 0.00000 0.00000 0.00000 0.00000 2.13328 A43 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 A44 2.09150 -0.00000 -0.00000 -0.00000 -0.00000 2.09150 A45 1.99835 0.00000 0.00000 0.00000 0.00000 1.99835 A46 2.07642 -0.00000 -0.00000 -0.00000 -0.00000 2.07642 A47 2.20842 0.00000 0.00000 0.00000 0.00000 2.20842 A48 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 A49 2.11183 0.00000 0.00000 0.00000 0.00000 2.11183 A50 2.12480 -0.00000 0.00000 0.00000 0.00000 2.12480 A51 2.06774 -0.00000 -0.00000 -0.00000 -0.00000 2.06774 A52 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 A53 2.09441 0.00000 -0.00000 0.00000 0.00000 2.09441 A54 1.92966 -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 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.089994D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786981 2.573208 2 9 0 -3.575330 -1.121612 1.750316 3 9 0 -7.052019 -1.123893 -1.407993 4 8 0 -0.882082 0.264037 -1.287077 5 7 0 -2.113384 2.063889 0.703594 6 7 0 1.549349 -1.024320 0.243233 7 7 0 -1.792710 2.767600 -0.418321 8 7 0 -3.440385 3.816838 0.723902 9 7 0 8.659365 1.015544 -1.650494 10 6 0 -1.571356 -0.221116 -0.150472 11 6 0 -0.894227 -1.580161 0.257946 12 6 0 -1.434168 0.809630 1.006340 13 6 0 -3.057846 -0.467773 -0.480509 14 6 0 -0.816762 -2.550805 -0.934959 15 6 0 0.477708 -1.407052 0.870530 16 6 0 -3.986655 -0.901708 0.470502 17 6 0 -3.548476 -0.268660 -1.777102 18 6 0 2.663055 -0.995924 1.065849 19 6 0 -5.327247 -1.129522 0.193771 20 6 0 -4.886521 -0.483631 -2.107288 21 6 0 -3.096496 2.706236 1.364423 22 6 0 2.422522 -1.378198 2.364395 23 6 0 -5.754060 -0.910635 -1.110504 24 6 0 3.957325 -0.572020 0.501147 25 6 0 -2.619561 3.803936 -0.358990 26 6 0 5.141390 -0.598614 1.260780 27 6 0 4.022613 -0.126338 -0.831286 28 6 0 6.349941 -0.191788 0.713612 29 6 0 5.226668 0.282415 -1.389478 30 6 0 6.401921 0.253355 -0.619595 31 6 0 7.646815 0.673603 -1.188529 32 1 0 -1.536116 -2.020292 1.025670 33 1 0 -0.374379 1.022711 1.159819 34 1 0 -1.860933 0.424493 1.931410 35 1 0 -0.164976 -2.148283 -1.711217 36 1 0 -1.808824 -2.720326 -1.360372 37 1 0 -0.415484 -3.513234 -0.606367 38 1 0 -1.064905 1.222659 -1.355633 39 1 0 -2.850973 0.056604 -2.539196 40 1 0 -6.007450 -1.463946 0.967302 41 1 0 -5.254016 -0.326085 -3.114653 42 1 0 -3.517346 2.339215 2.289731 43 1 0 3.111585 -1.439249 3.193564 44 1 0 -2.622599 4.571423 -1.120446 45 1 0 5.125367 -0.944070 2.288646 46 1 0 3.113825 -0.104315 -1.420311 47 1 0 7.255481 -0.217962 1.309642 48 1 0 5.263746 0.625141 -2.417762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462820 0.000000 3 F 8.793210 4.697051 0.000000 4 O 4.669646 4.289448 6.325274 0.000000 5 N 5.155792 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758995 3.148582 4.812960 7 N 6.017545 4.796529 6.616910 2.802108 1.362620 8 N 7.243459 5.045793 6.480718 4.817816 2.198676 9 N 9.385654 12.877140 15.858234 9.577894 11.076682 10 C 3.912360 2.905134 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743361 2.977880 6.413093 2.421205 1.458134 13 C 5.063895 2.381570 4.152606 2.433115 2.950156 14 C 3.921415 4.106457 6.413912 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049071 4.334634 16 C 5.266668 1.362157 3.602022 3.753188 3.515429 17 C 6.308348 3.629177 3.625256 2.762887 3.695149 18 C 2.553180 6.277080 10.025913 4.437539 5.684017 19 C 6.568948 2.343524 2.353831 4.888190 4.559244 20 C 7.449249 4.123997 2.363965 4.155392 4.699064 21 C 6.043536 3.876933 6.164604 4.230652 1.347521 22 C 1.724528 6.034664 10.201104 5.191396 5.931330 23 C 7.534813 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655283 11.187271 5.226528 6.621367 25 C 7.160934 5.442764 6.710483 4.051057 2.100729 26 C 4.725403 8.746106 12.493097 6.596814 7.747975 27 C 4.999160 8.086036 11.134414 4.941272 6.693535 28 C 6.103102 10.022491 13.600829 7.517492 8.758769 29 C 6.319378 9.450120 12.358972 6.109636 7.837791 30 C 6.796020 10.346621 13.547210 7.314530 8.805640 31 C 8.223776 11.738660 14.809959 8.539294 10.038651 32 H 2.778923 2.343316 6.095197 3.315829 4.137330 33 H 3.343549 3.897807 7.469434 2.611637 2.077579 34 H 3.488969 2.315684 6.363685 3.367871 2.063706 35 H 4.398045 4.966567 6.969411 2.552141 5.231635 36 H 4.790001 3.918266 5.481055 3.125803 5.219332 37 H 3.804195 4.610688 7.098954 3.866375 5.975212 38 H 5.274918 4.630848 6.430753 0.978305 2.459144 39 H 6.525036 4.506972 4.507991 2.342511 3.884446 40 H 6.963080 2.577889 2.617019 5.859825 5.261075 41 H 8.405764 5.207569 2.604227 4.775153 5.491317 42 H 5.950069 3.503092 6.177394 4.903522 2.136057 43 H 2.456569 6.848262 11.161210 6.239127 6.765517 44 H 8.094181 6.446675 7.220739 4.648735 3.142316 45 H 4.454895 8.719143 12.727380 7.094700 7.997483 46 H 4.931437 7.472119 10.216852 4.015060 6.044484 47 H 6.800514 10.877373 14.591463 8.555419 9.661768 48 H 7.142126 9.927401 12.480257 6.259397 8.138484 6 7 8 9 10 6 N 0.000000 7 N 5.097615 0.000000 8 N 6.968881 2.262831 0.000000 9 N 7.635416 10.669294 12.644721 0.000000 10 C 3.246374 3.008847 4.534630 10.413792 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584282 2.447827 3.626014 10.439377 1.555465 13 C 4.696786 3.474490 4.467084 11.868536 1.542536 14 C 3.052339 5.431835 7.083932 10.150263 2.571436 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542024 4.366603 4.756817 12.965197 2.585050 17 C 5.535395 3.761366 4.791451 12.275854 2.560701 18 C 1.384862 6.018365 7.780204 6.883333 4.473254 19 C 6.877578 5.296713 5.320504 14.269826 3.879487 20 C 6.872970 4.795287 5.347988 13.636246 3.858543 21 C 6.062837 2.209479 1.327390 12.253507 3.631851 22 C 2.320989 6.534473 8.003331 7.794071 4.859471 23 C 7.428682 5.449846 5.573791 14.551584 4.346506 24 C 2.463624 6.712778 8.604522 5.409169 5.577997 25 C 6.407382 1.327100 1.358887 11.690051 4.164523 26 C 3.757577 7.888759 9.665987 4.843261 6.869869 27 C 2.842182 6.508718 8.582749 4.845046 5.636043 28 C 4.894900 8.737392 10.579209 3.518535 7.968340 29 C 4.230363 7.509392 9.595641 3.519804 6.928334 30 C 5.091599 8.574027 10.553407 2.596101 8.001147 31 C 6.489374 9.699623 11.681751 1.164300 9.319483 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954860 2.747149 4.171039 9.460785 2.167192 34 H 4.071735 3.319042 3.932016 11.129064 2.198840 35 H 2.832327 5.337322 7.227778 9.374566 2.850931 36 H 4.089659 5.568219 7.052709 11.118628 2.786809 37 H 3.282847 6.432806 8.040498 10.195731 3.518796 38 H 3.799949 1.948101 4.086213 9.730944 1.947663 39 H 5.317249 3.601046 5.013440 11.584353 2.724068 40 H 7.604128 6.131065 5.876712 15.103516 4.740567 41 H 7.618971 5.368588 5.931912 14.054392 4.728570 42 H 6.416613 3.239046 2.154324 12.866615 4.036924 43 H 3.364104 7.402392 8.755226 7.763297 5.881867 44 H 7.111759 2.106056 2.154017 11.840944 5.001438 45 H 4.120444 8.304455 9.924051 5.643231 7.163663 46 H 2.461985 5.772865 7.932891 5.662163 4.855621 47 H 5.860664 9.683450 11.446582 3.500691 8.946787 48 H 4.857814 7.640778 9.788712 3.503048 7.250888 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477812 5.949695 4.304650 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471563 22 C 3.934303 4.637345 6.241538 4.770085 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588593 7.084288 5.363758 3.597424 25 C 5.687344 3.497878 4.295854 6.630577 6.185401 26 C 6.196594 6.729476 8.383119 6.643184 4.749295 27 C 5.241693 5.833469 7.097361 5.413718 4.135548 28 C 7.390073 7.853717 9.487283 7.722977 5.998718 29 C 6.606705 7.098213 8.367926 6.690050 5.523998 30 C 7.574011 8.022306 9.488234 7.750623 6.330382 31 C 8.951042 9.343458 10.788596 9.060532 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154246 35 H 2.175356 4.212507 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453959 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775028 39 H 3.785744 3.891685 2.134469 3.675618 4.984840 40 H 5.163501 5.107404 3.433464 5.634101 6.486129 41 H 5.652866 5.732685 3.432485 5.421224 7.064194 42 H 5.135212 2.885542 3.970460 6.450122 5.657658 43 H 4.968323 5.523158 7.245996 5.806218 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384659 6.909941 8.652171 6.948534 4.881204 46 H 4.589025 5.235281 6.253387 4.655147 3.727491 47 H 8.329429 8.755451 10.470519 8.697212 6.895286 48 H 7.067065 7.524664 8.613728 7.018399 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869818 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205323 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043036 22 C 6.700107 7.350911 1.374849 8.051855 8.615005 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950877 7.849808 1.474353 9.306372 9.220919 25 C 4.969919 4.411344 7.278382 5.654742 5.155470 26 C 9.167203 9.211480 2.517538 10.536257 10.579040 27 C 8.151333 7.631265 2.490723 9.459228 9.007136 28 C 10.363798 10.207263 3.789965 11.726307 11.588818 29 C 9.473489 8.800971 3.772916 10.765006 10.167530 30 C 10.509282 10.031088 4.287254 11.838382 11.409877 31 C 11.856290 11.250281 5.719039 13.171495 12.620135 32 H 2.750379 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648248 5.486005 5.770830 34 H 2.900303 4.132956 4.820087 4.177281 5.127372 35 H 4.573738 3.871098 4.127685 5.596061 5.022044 36 H 3.376747 3.034917 5.371946 4.162369 3.877230 37 H 4.553348 4.659777 4.313996 5.517945 5.605482 38 H 4.047756 2.927421 4.968236 5.108910 4.252194 39 H 3.356548 1.083095 6.671481 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978045 3.405370 1.083817 42 H 3.746122 4.831264 7.128701 4.438572 5.401562 43 H 7.621616 8.392509 2.219208 8.961504 9.642713 44 H 5.860625 4.971403 7.982065 6.445390 5.626079 45 H 9.291738 9.603231 2.749710 10.662084 10.944137 46 H 7.391064 6.673871 2.679394 8.654940 8.038740 47 H 11.294126 11.236371 4.664230 12.664957 12.616425 48 H 9.810365 8.880573 4.639719 11.048442 10.215365 21 22 23 24 25 21 C 0.000000 22 C 6.938451 0.000000 23 C 5.125394 8.896631 0.000000 24 C 7.826148 2.545041 9.850029 0.000000 25 C 2.098229 7.726186 5.711133 7.946336 0.000000 26 C 8.876685 3.036109 11.154872 1.407039 9.068542 27 C 7.970340 3.786795 9.812055 1.406511 7.732308 28 C 9.902386 4.422360 12.261769 2.431939 9.877664 29 C 9.095819 4.971160 11.048872 2.432232 8.661774 30 C 10.008640 5.234670 12.221446 2.813069 9.698540 31 C 11.227995 6.642770 13.494419 4.244870 10.765017 32 H 4.988948 4.227918 4.856504 5.705306 6.083812 33 H 3.207186 3.877889 6.150867 4.662689 3.883663 34 H 2.656019 4.667458 5.117836 6.073781 4.152358 35 H 6.451335 4.888639 5.755910 4.936853 6.578937 36 H 6.207268 5.794781 4.347679 6.428759 6.650267 37 H 7.053626 4.630128 5.960543 5.385052 7.645922 38 H 3.705005 5.724091 5.157442 5.647238 3.173837 39 H 4.724306 7.342589 3.377074 7.482765 4.341583 40 H 5.101154 8.545388 2.165096 10.015466 6.402142 41 H 5.823400 9.489792 2.146708 9.898651 5.620597 42 H 1.080747 7.007622 5.208264 8.218578 3.157079 43 H 7.685770 1.079840 9.869351 2.952367 8.541525 44 H 3.142940 8.543732 6.313407 8.507642 1.081138 45 H 9.043117 2.738535 11.398127 2.167463 9.462423 46 H 7.363560 4.052737 8.909855 2.149940 7.019440 47 H 10.757200 5.080958 13.250851 3.414213 10.792425 48 H 9.409013 5.912270 11.200875 3.414668 8.745846 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831218 6.159125 8.101278 7.541263 8.419549 33 H 5.750008 4.961688 6.847669 6.198280 7.048153 34 H 7.108376 6.523191 8.323538 7.828318 8.649374 35 H 6.276285 4.732699 7.221621 5.922975 7.076980 36 H 7.725126 6.404246 8.789787 7.649539 8.764010 37 H 6.546762 5.587339 7.651491 6.845005 7.788734 38 H 6.977159 5.289383 7.827028 6.361532 7.565368 39 H 8.873950 7.084956 9.762134 8.162176 9.451964 40 H 11.186221 10.277464 12.425290 11.610753 12.627742 41 H 11.281984 9.555601 12.219880 10.639137 11.934067 42 H 9.201265 8.524709 10.307932 9.706945 10.545466 43 H 2.926163 4.330488 4.265357 5.333102 5.313323 44 H 9.626995 8.143182 10.322713 8.948685 10.016912 45 H 1.084483 3.408625 2.132192 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365175 3.259984 0.000000 34 H 10.009663 2.627326 1.778500 0.000000 35 H 8.322278 3.063815 4.282744 4.771182 0.000000 36 H 10.047756 2.501522 4.734905 4.552849 1.775546 37 H 9.103251 2.479564 4.867843 4.902584 1.773849 38 H 8.730604 4.050849 2.616162 3.474964 3.507073 39 H 10.602289 4.330198 4.555172 4.593673 3.572345 40 H 13.987697 4.506190 6.160521 4.657178 6.463535 41 H 13.082079 5.816820 6.625800 6.126919 5.584655 42 H 11.811479 4.952617 3.590003 2.557001 6.883575 43 H 6.650954 5.161250 4.727505 5.458251 5.940998 44 H 10.984466 7.016906 4.779902 5.204900 7.179371 45 H 4.589696 6.865037 5.948923 7.128042 6.740680 46 H 4.605093 5.592472 4.482725 6.021784 3.874656 47 H 2.681210 8.978932 7.731524 9.160150 8.241050 48 H 2.681861 8.068065 6.689215 8.349647 6.136946 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838577 0.000000 39 H 3.191714 4.734044 2.439374 0.000000 40 H 4.962360 6.160041 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382648 4.734287 43 H 6.825680 5.584004 6.724880 8.405605 9.386887 44 H 7.340940 8.396268 3.700803 4.737995 7.227834 45 H 8.034514 6.758901 7.502996 9.377175 11.223005 46 H 5.574906 4.973857 4.384840 6.070964 9.526119 47 H 9.775092 8.565840 8.854823 10.818010 13.325727 48 H 7.895028 7.256787 6.444918 8.135517 11.952523 41 42 43 44 45 41 H 0.000000 42 H 6.271142 0.000000 43 H 10.536414 7.683516 0.000000 44 H 5.906506 4.172844 9.360540 0.000000 45 H 11.717899 9.245348 2.262609 10.103146 0.000000 46 H 8.540535 7.981708 4.803113 7.406686 4.302076 47 H 13.269273 11.115463 4.713022 11.243665 2.454193 48 H 10.583658 10.109704 6.354564 8.913508 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691661 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0473092918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3442 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2624 187. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 1 cycles NFock= 1 Conv=0.99D-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 0.000000772 -0.000002344 -0.000001818 2 9 0.000000337 -0.000002190 -0.000000554 3 9 -0.000000114 0.000000453 -0.000000105 4 8 -0.000000217 0.000001196 0.000000464 5 7 -0.000000196 -0.000000801 0.000002251 6 7 0.000000528 0.000000041 -0.000001407 7 7 -0.000000465 0.000000196 0.000003232 8 7 -0.000000594 -0.000001101 0.000004377 9 7 -0.000000336 0.000002656 -0.000000071 10 6 -0.000000096 -0.000000025 0.000000064 11 6 0.000000152 -0.000000385 -0.000001481 12 6 -0.000000035 -0.000001100 0.000001110 13 6 -0.000000092 0.000000064 -0.000000091 14 6 0.000000166 0.000000765 -0.000002325 15 6 -0.000000136 -0.000000963 -0.000000994 16 6 0.000000320 -0.000000947 -0.000000264 17 6 -0.000000155 0.000001283 0.000000405 18 6 0.000000557 -0.000000787 -0.000000727 19 6 0.000000150 -0.000000919 -0.000000237 20 6 -0.000000109 0.000001470 0.000000243 21 6 -0.000000079 -0.000001998 0.000003208 22 6 0.000000414 -0.000001940 -0.000001828 23 6 -0.000000061 0.000000359 -0.000000116 24 6 0.000000223 -0.000000011 -0.000000890 25 6 -0.000000295 -0.000000109 0.000003965 26 6 -0.000000140 -0.000000608 -0.000001265 27 6 -0.000000245 0.000001187 -0.000000280 28 6 -0.000000053 -0.000000104 -0.000000400 29 6 -0.000000638 0.000002007 -0.000000626 30 6 -0.000000072 0.000001400 -0.000000474 31 6 0.000000239 0.000002322 -0.000000477 32 1 0.000000387 -0.000001215 -0.000001660 33 1 0.000000033 -0.000001208 0.000001145 34 1 0.000000202 -0.000002159 0.000000746 35 1 0.000000052 0.000001664 -0.000002005 36 1 0.000000167 0.000001099 -0.000002326 37 1 0.000000368 0.000000518 -0.000003285 38 1 -0.000000332 0.000001156 0.000001433 39 1 -0.000000392 0.000002112 0.000000549 40 1 0.000000276 -0.000001739 -0.000000542 41 1 -0.000000394 0.000002376 0.000000460 42 1 -0.000000025 -0.000002681 0.000002826 43 1 0.000000456 -0.000002731 -0.000001891 44 1 -0.000000762 0.000000802 0.000004911 45 1 0.000000448 -0.000001545 -0.000001615 46 1 -0.000000156 0.000001788 -0.000000469 47 1 0.000000293 -0.000000350 -0.000001076 48 1 -0.000000351 0.000003049 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000097 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 70 Trust test= 0.00D+00 RLast= 4.19D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00070 0.00228 0.00321 0.00367 0.00564 Eigenvalues --- 0.00735 0.00964 0.01300 0.01418 0.01473 Eigenvalues --- 0.01746 0.01791 0.01885 0.01999 0.02018 Eigenvalues --- 0.02081 0.02089 0.02110 0.02123 0.02131 Eigenvalues --- 0.02135 0.02150 0.02162 0.02172 0.02192 Eigenvalues --- 0.02202 0.02227 0.02235 0.02270 0.02393 Eigenvalues --- 0.02447 0.02545 0.02943 0.03775 0.04720 Eigenvalues --- 0.04840 0.04920 0.05423 0.05515 0.05620 Eigenvalues --- 0.05710 0.05834 0.05868 0.06539 0.07226 Eigenvalues --- 0.07999 0.08221 0.08279 0.09438 0.12426 Eigenvalues --- 0.13988 0.15099 0.15285 0.15969 0.15995 Eigenvalues --- 0.16003 0.16004 0.16005 0.16011 0.16014 Eigenvalues --- 0.16041 0.16087 0.16134 0.16270 0.17128 Eigenvalues --- 0.18099 0.18820 0.19866 0.20501 0.21960 Eigenvalues --- 0.22345 0.22728 0.22943 0.23876 0.23924 Eigenvalues --- 0.24068 0.24505 0.24897 0.24962 0.25038 Eigenvalues --- 0.25258 0.25443 0.25768 0.25948 0.26460 Eigenvalues --- 0.26815 0.27996 0.28535 0.29475 0.30575 Eigenvalues --- 0.31489 0.31701 0.32802 0.34226 0.34425 Eigenvalues --- 0.34554 0.34665 0.34716 0.34827 0.35132 Eigenvalues --- 0.35223 0.35437 0.35483 0.35493 0.35539 Eigenvalues --- 0.35626 0.35685 0.35716 0.35957 0.36098 Eigenvalues --- 0.36161 0.40693 0.40899 0.41412 0.41852 Eigenvalues --- 0.41982 0.42669 0.43978 0.44467 0.45032 Eigenvalues --- 0.45725 0.46132 0.46472 0.46868 0.47153 Eigenvalues --- 0.47180 0.48087 0.48745 0.49564 0.50491 Eigenvalues --- 0.51274 0.53042 0.53712 0.54959 0.59488 Eigenvalues --- 0.62281 0.63087 1.25422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.16459960D-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: 0.02419 0.97581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 -0.00000 0.00000 -0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 0.00000 2.57410 R4 2.54845 0.00000 -0.00000 0.00000 0.00000 2.54845 R5 2.67404 0.00000 -0.00000 0.00000 -0.00000 2.67404 R6 1.84873 -0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 0.00000 0.00000 -0.00000 0.00000 2.45548 R11 2.61701 0.00000 -0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 -0.00000 0.00000 0.00000 2.50840 R14 2.56792 0.00000 -0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 -0.00000 0.00000 0.00000 2.20021 R16 2.97133 0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 0.00000 -0.00000 0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 0.00000 -0.00000 0.00000 0.00000 2.90992 R20 2.85807 0.00000 -0.00000 0.00000 0.00000 2.85807 R21 2.06589 0.00000 0.00000 -0.00000 0.00000 2.06589 R22 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 R23 2.05817 -0.00000 0.00000 -0.00000 0.00000 2.05817 R24 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R31 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 -0.00000 -0.00000 0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 -0.00000 0.00000 -0.00000 2.78612 R34 2.62612 0.00000 -0.00000 0.00000 0.00000 2.62612 R35 2.04655 0.00000 -0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 -0.00000 0.00000 0.00000 2.62429 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04231 -0.00000 -0.00000 0.00000 0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 -0.00000 0.00000 -0.00000 2.65892 R41 2.65792 -0.00000 -0.00000 0.00000 -0.00000 2.65792 R42 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R43 2.62223 0.00000 0.00000 -0.00000 0.00000 2.62223 R44 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 -0.00000 0.00000 2.62421 R46 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R47 2.65793 0.00000 0.00000 -0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 R49 2.65558 0.00000 0.00000 -0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R51 2.70571 0.00000 0.00000 -0.00000 0.00000 2.70571 A1 1.55726 0.00000 -0.00000 0.00000 0.00000 1.55726 A2 1.87676 0.00000 0.00000 0.00000 0.00000 1.87676 A3 2.10082 0.00000 -0.00000 0.00000 0.00000 2.10082 A4 1.90635 0.00000 -0.00000 0.00000 0.00000 1.90635 A5 2.27583 -0.00000 0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 -0.00000 0.00000 0.00000 0.00000 1.96332 A7 1.79246 0.00000 -0.00000 0.00000 0.00000 1.79246 A8 1.79271 -0.00000 0.00000 -0.00000 0.00000 1.79271 A9 1.87047 0.00000 -0.00000 0.00000 0.00000 1.87047 A10 1.90415 0.00000 -0.00000 0.00000 0.00000 1.90415 A11 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A12 1.91942 -0.00000 -0.00000 0.00000 -0.00000 1.91942 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94472 0.00000 0.00000 0.00000 0.00000 1.94472 A16 1.97895 0.00000 -0.00000 0.00000 0.00000 1.97895 A17 1.85203 -0.00000 -0.00000 0.00000 -0.00000 1.85203 A18 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-3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D26 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D27 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D28 -0.00785 0.00000 -0.00000 -0.00000 -0.00000 -0.00785 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92050 -0.00000 -0.00000 0.00000 -0.00000 -0.92050 D31 1.25430 -0.00000 -0.00000 0.00000 -0.00000 1.25430 D32 -2.98164 -0.00000 -0.00000 0.00000 -0.00000 -2.98164 D33 -2.98819 -0.00000 -0.00000 -0.00000 -0.00000 -2.98820 D34 -0.81339 -0.00000 -0.00000 0.00000 -0.00000 -0.81339 D35 1.23385 -0.00000 -0.00000 0.00000 -0.00000 1.23385 D36 1.17380 -0.00000 -0.00000 0.00000 -0.00000 1.17380 D37 -2.93458 -0.00000 -0.00000 0.00000 -0.00000 -2.93458 D38 -0.88733 -0.00000 -0.00000 0.00000 -0.00000 -0.88733 D39 1.15072 0.00000 0.00000 -0.00000 0.00000 1.15072 D40 -0.93553 -0.00000 0.00000 -0.00000 -0.00000 -0.93553 D41 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D42 -3.08563 0.00000 0.00000 -0.00000 0.00000 -3.08563 D43 1.11131 0.00000 0.00000 -0.00000 0.00000 1.11131 D44 -0.98877 0.00000 0.00000 -0.00000 0.00000 -0.98877 D45 -0.97574 0.00000 0.00000 -0.00000 -0.00000 -0.97574 D46 -3.06198 -0.00000 0.00000 -0.00000 -0.00000 -3.06198 D47 1.12113 -0.00000 0.00000 -0.00000 -0.00000 1.12113 D48 -3.09927 -0.00000 -0.00000 -0.00000 -0.00000 -3.09927 D49 0.04758 -0.00000 -0.00000 -0.00000 -0.00000 0.04758 D50 1.12707 -0.00000 -0.00000 -0.00000 -0.00000 1.12707 D51 -2.00927 -0.00000 -0.00000 -0.00000 -0.00000 -2.00927 D52 -0.98866 0.00000 -0.00000 -0.00000 -0.00000 -0.98866 D53 2.15819 0.00000 -0.00000 0.00000 -0.00000 2.15819 D54 1.12785 0.00000 -0.00000 0.00000 0.00000 1.12785 D55 -0.97691 0.00000 -0.00000 0.00000 0.00000 -0.97691 D56 -3.06400 0.00000 -0.00000 0.00000 0.00000 -3.06400 D57 -1.08076 -0.00000 -0.00000 0.00000 0.00000 -1.08076 D58 3.09766 -0.00000 -0.00000 0.00000 0.00000 3.09766 D59 1.01057 -0.00000 -0.00000 0.00000 0.00000 1.01057 D60 -3.12103 -0.00000 -0.00000 0.00000 0.00000 -3.12103 D61 1.05740 -0.00000 -0.00000 0.00000 0.00000 1.05740 D62 -1.02969 -0.00000 -0.00000 0.00000 0.00000 -1.02969 D63 1.96381 -0.00000 -0.00000 0.00000 -0.00000 1.96381 D64 -1.21711 -0.00000 -0.00000 0.00000 -0.00000 -1.21711 D65 -2.13021 -0.00000 -0.00000 0.00000 -0.00000 -2.13021 D66 0.97206 -0.00000 -0.00000 0.00000 -0.00000 0.97206 D67 -0.07322 -0.00000 -0.00000 0.00000 -0.00000 -0.07322 D68 3.02904 -0.00000 -0.00000 0.00000 -0.00000 3.02904 D69 -0.00062 0.00000 0.00000 -0.00000 0.00000 -0.00062 D70 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D71 3.13594 -0.00000 0.00000 -0.00000 0.00000 3.13594 D72 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D73 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D74 0.00702 -0.00000 -0.00000 0.00000 -0.00000 0.00702 D75 0.00430 -0.00000 -0.00000 0.00000 -0.00000 0.00430 D76 -3.12965 -0.00000 -0.00000 0.00000 -0.00000 -3.12965 D77 -3.13887 0.00000 -0.00000 0.00000 -0.00000 -3.13887 D78 0.00289 0.00000 -0.00000 0.00000 -0.00000 0.00289 D79 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D80 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D81 -0.00104 -0.00000 0.00000 -0.00000 0.00000 -0.00104 D82 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D83 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D84 -0.00763 0.00000 0.00000 -0.00000 -0.00000 -0.00763 D85 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D86 -3.13823 -0.00000 -0.00000 -0.00000 -0.00000 -3.13823 D87 3.13904 0.00000 0.00000 -0.00000 0.00000 3.13904 D88 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D89 -3.07311 -0.00000 0.00000 -0.00000 -0.00000 -3.07311 D90 0.06917 -0.00000 0.00000 -0.00000 -0.00000 0.06917 D91 0.07134 -0.00000 0.00000 -0.00000 -0.00000 0.07134 D92 -3.06956 -0.00000 0.00000 -0.00000 -0.00000 -3.06956 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D95 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D96 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D97 3.14103 0.00000 -0.00000 0.00000 0.00000 3.14103 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 -0.00173 0.00000 -0.00000 0.00000 0.00000 -0.00173 D100 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D101 -3.13801 -0.00000 -0.00000 -0.00000 -0.00000 -3.13801 D102 0.00874 -0.00000 -0.00000 -0.00000 -0.00000 0.00874 D103 0.00289 -0.00000 -0.00000 0.00000 -0.00000 0.00289 D104 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D105 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D106 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D107 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D108 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D109 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D110 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D111 3.13490 -0.00000 -0.00000 0.00000 -0.00000 3.13490 D112 -0.00419 -0.00000 -0.00000 0.00000 0.00000 -0.00419 D113 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D114 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D119 3.13875 -0.00000 -0.00000 0.00000 0.00000 3.13875 D120 -0.00208 0.00000 -0.00000 0.00000 0.00000 -0.00208 D121 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.323774D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7673 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7245 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3622 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3486 -DE/DX = 0.0 ! ! R5 R(4,10) 1.415 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9783 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3626 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4581 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3475 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2994 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3849 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3271 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3274 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3589 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1643 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5724 -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) 1.5124 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0932 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0891 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3984 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4005 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0906 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0927 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0933 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3877 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3948 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3748 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4744 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3897 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3887 -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) 1.407 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4065 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0811 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3876 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0845 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3887 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0832 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4065 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4053 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4318 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2246 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5305 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3684 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2255 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3955 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.49 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7004 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.715 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1701 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0996 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6326 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9745 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4123 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.492 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4242 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.3857 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1132 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.8944 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.6501 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.1128 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9941 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2675 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3376 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6311 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2716 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.266 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9694 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8592 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1708 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.4146 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7159 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9091 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8298 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6312 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2817 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3662 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7055 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.8947 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2424 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9093 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8482 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2278 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9369 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8339 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.4967 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9701 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.533 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.259 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.999 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.742 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.473 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.526 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.001 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5612 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8259 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6119 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4208 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5784 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0005 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5372 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.442 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0207 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7709 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6499 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5792 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7961 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6424 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.561 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9642 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3501 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.685 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9513 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8579 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1908 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9169 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2306 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8523 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9227 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2502 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8271 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6655 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1105 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2241 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9678 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9781 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3725 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3842 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2024 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6342 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.1085 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.0727 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.6792 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.8428 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0941 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.7453 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.001 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.1559 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.9367 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.317 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.4739 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1807 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8284 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.9764 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.376 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4328 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3224 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.277 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5785 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.344 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9149 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3631 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9942 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.45 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8145 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.7409 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.8662 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.8353 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.2109 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.6039 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.6946 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.2541 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.1388 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.8404 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.9314 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.6017 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.9273 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.7936 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.6733 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.6523 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.9056 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.4387 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.2358 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.575 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.7263 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5762 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.1226 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.646 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.6552 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6209 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9729 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5543 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9232 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.4831 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.9016 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8217 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5845 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9969 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.5179 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.7354 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0518 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.695 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.1954 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.5514 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0358 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9854 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6761 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2735 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9646 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4024 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2462 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.316 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8439 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1657 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1068 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8836 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0595 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9911 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4947 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.437 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0113 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8076 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.854 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0351 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -176.0763 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 3.9633 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.0873 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.873 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9895 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.1009 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0008 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9088 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.968 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1232 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0993 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8095 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7949 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.5005 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1658 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5388 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.833 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0576 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1286 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9809 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0928 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9493 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.6165 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2399 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0191 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9262 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9082 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0371 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0199 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9764 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.837 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1194 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0566 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9871 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9979 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760208 -1.786981 2.573208 2 9 0 -3.575330 -1.121612 1.750316 3 9 0 -7.052019 -1.123893 -1.407993 4 8 0 -0.882082 0.264037 -1.287077 5 7 0 -2.113384 2.063889 0.703594 6 7 0 1.549349 -1.024320 0.243233 7 7 0 -1.792710 2.767600 -0.418321 8 7 0 -3.440385 3.816838 0.723902 9 7 0 8.659365 1.015544 -1.650494 10 6 0 -1.571356 -0.221116 -0.150472 11 6 0 -0.894227 -1.580161 0.257946 12 6 0 -1.434168 0.809630 1.006340 13 6 0 -3.057846 -0.467773 -0.480509 14 6 0 -0.816762 -2.550805 -0.934959 15 6 0 0.477708 -1.407052 0.870530 16 6 0 -3.986655 -0.901708 0.470502 17 6 0 -3.548476 -0.268660 -1.777102 18 6 0 2.663055 -0.995924 1.065849 19 6 0 -5.327247 -1.129522 0.193771 20 6 0 -4.886521 -0.483631 -2.107288 21 6 0 -3.096496 2.706236 1.364423 22 6 0 2.422522 -1.378198 2.364395 23 6 0 -5.754060 -0.910635 -1.110504 24 6 0 3.957325 -0.572020 0.501147 25 6 0 -2.619561 3.803936 -0.358990 26 6 0 5.141390 -0.598614 1.260780 27 6 0 4.022613 -0.126338 -0.831286 28 6 0 6.349941 -0.191788 0.713612 29 6 0 5.226668 0.282415 -1.389478 30 6 0 6.401921 0.253355 -0.619595 31 6 0 7.646815 0.673603 -1.188529 32 1 0 -1.536116 -2.020292 1.025670 33 1 0 -0.374379 1.022711 1.159819 34 1 0 -1.860933 0.424493 1.931410 35 1 0 -0.164976 -2.148283 -1.711217 36 1 0 -1.808824 -2.720326 -1.360372 37 1 0 -0.415484 -3.513234 -0.606367 38 1 0 -1.064905 1.222659 -1.355633 39 1 0 -2.850973 0.056604 -2.539196 40 1 0 -6.007450 -1.463946 0.967302 41 1 0 -5.254016 -0.326085 -3.114653 42 1 0 -3.517346 2.339215 2.289731 43 1 0 3.111585 -1.439249 3.193564 44 1 0 -2.622599 4.571423 -1.120446 45 1 0 5.125367 -0.944070 2.288646 46 1 0 3.113825 -0.104315 -1.420311 47 1 0 7.255481 -0.217962 1.309642 48 1 0 5.263746 0.625141 -2.417762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462820 0.000000 3 F 8.793210 4.697051 0.000000 4 O 4.669646 4.289448 6.325274 0.000000 5 N 5.155792 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758995 3.148582 4.812960 7 N 6.017545 4.796529 6.616910 2.802108 1.362620 8 N 7.243459 5.045793 6.480718 4.817816 2.198676 9 N 9.385654 12.877140 15.858234 9.577894 11.076682 10 C 3.912360 2.905134 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743361 2.977880 6.413093 2.421205 1.458134 13 C 5.063895 2.381570 4.152606 2.433115 2.950156 14 C 3.921415 4.106457 6.413912 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049071 4.334634 16 C 5.266668 1.362157 3.602022 3.753188 3.515429 17 C 6.308348 3.629177 3.625256 2.762887 3.695149 18 C 2.553180 6.277080 10.025913 4.437539 5.684017 19 C 6.568948 2.343524 2.353831 4.888190 4.559244 20 C 7.449249 4.123997 2.363965 4.155392 4.699064 21 C 6.043536 3.876933 6.164604 4.230652 1.347521 22 C 1.724528 6.034664 10.201104 5.191396 5.931330 23 C 7.534813 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655283 11.187271 5.226528 6.621367 25 C 7.160934 5.442764 6.710483 4.051057 2.100729 26 C 4.725403 8.746106 12.493097 6.596814 7.747975 27 C 4.999160 8.086036 11.134414 4.941272 6.693535 28 C 6.103102 10.022491 13.600829 7.517492 8.758769 29 C 6.319378 9.450120 12.358972 6.109636 7.837791 30 C 6.796020 10.346621 13.547210 7.314530 8.805640 31 C 8.223776 11.738660 14.809959 8.539294 10.038651 32 H 2.778923 2.343316 6.095197 3.315829 4.137330 33 H 3.343549 3.897807 7.469434 2.611637 2.077579 34 H 3.488969 2.315684 6.363685 3.367871 2.063706 35 H 4.398045 4.966567 6.969411 2.552141 5.231635 36 H 4.790001 3.918266 5.481055 3.125803 5.219332 37 H 3.804195 4.610688 7.098954 3.866375 5.975212 38 H 5.274918 4.630848 6.430753 0.978305 2.459144 39 H 6.525036 4.506972 4.507991 2.342511 3.884446 40 H 6.963080 2.577889 2.617019 5.859825 5.261075 41 H 8.405764 5.207569 2.604227 4.775153 5.491317 42 H 5.950069 3.503092 6.177394 4.903522 2.136057 43 H 2.456569 6.848262 11.161210 6.239127 6.765517 44 H 8.094181 6.446675 7.220739 4.648735 3.142316 45 H 4.454895 8.719143 12.727380 7.094700 7.997483 46 H 4.931437 7.472119 10.216852 4.015060 6.044484 47 H 6.800514 10.877373 14.591463 8.555419 9.661768 48 H 7.142126 9.927401 12.480257 6.259397 8.138484 6 7 8 9 10 6 N 0.000000 7 N 5.097615 0.000000 8 N 6.968881 2.262831 0.000000 9 N 7.635416 10.669294 12.644721 0.000000 10 C 3.246374 3.008847 4.534630 10.413792 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584282 2.447827 3.626014 10.439377 1.555465 13 C 4.696786 3.474490 4.467084 11.868536 1.542536 14 C 3.052339 5.431835 7.083932 10.150263 2.571436 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542024 4.366603 4.756817 12.965197 2.585050 17 C 5.535395 3.761366 4.791451 12.275854 2.560701 18 C 1.384862 6.018365 7.780204 6.883333 4.473254 19 C 6.877578 5.296713 5.320504 14.269826 3.879487 20 C 6.872970 4.795287 5.347988 13.636246 3.858543 21 C 6.062837 2.209479 1.327390 12.253507 3.631851 22 C 2.320989 6.534473 8.003331 7.794071 4.859471 23 C 7.428682 5.449846 5.573791 14.551584 4.346506 24 C 2.463624 6.712778 8.604522 5.409169 5.577997 25 C 6.407382 1.327100 1.358887 11.690051 4.164523 26 C 3.757577 7.888759 9.665987 4.843261 6.869869 27 C 2.842182 6.508718 8.582749 4.845046 5.636043 28 C 4.894900 8.737392 10.579209 3.518535 7.968340 29 C 4.230363 7.509392 9.595641 3.519804 6.928334 30 C 5.091599 8.574027 10.553407 2.596101 8.001147 31 C 6.489374 9.699623 11.681751 1.164300 9.319483 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954860 2.747149 4.171039 9.460785 2.167192 34 H 4.071735 3.319042 3.932016 11.129064 2.198840 35 H 2.832327 5.337322 7.227778 9.374566 2.850931 36 H 4.089659 5.568219 7.052709 11.118628 2.786809 37 H 3.282847 6.432806 8.040498 10.195731 3.518796 38 H 3.799949 1.948101 4.086213 9.730944 1.947663 39 H 5.317249 3.601046 5.013440 11.584353 2.724068 40 H 7.604128 6.131065 5.876712 15.103516 4.740567 41 H 7.618971 5.368588 5.931912 14.054392 4.728570 42 H 6.416613 3.239046 2.154324 12.866615 4.036924 43 H 3.364104 7.402392 8.755226 7.763297 5.881867 44 H 7.111759 2.106056 2.154017 11.840944 5.001438 45 H 4.120444 8.304455 9.924051 5.643231 7.163663 46 H 2.461985 5.772865 7.932891 5.662163 4.855621 47 H 5.860664 9.683450 11.446582 3.500691 8.946787 48 H 4.857814 7.640778 9.788712 3.503048 7.250888 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477812 5.949695 4.304650 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471563 22 C 3.934303 4.637345 6.241538 4.770085 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588593 7.084288 5.363758 3.597424 25 C 5.687344 3.497878 4.295854 6.630577 6.185401 26 C 6.196594 6.729476 8.383119 6.643184 4.749295 27 C 5.241693 5.833469 7.097361 5.413718 4.135548 28 C 7.390073 7.853717 9.487283 7.722977 5.998718 29 C 6.606705 7.098213 8.367926 6.690050 5.523998 30 C 7.574011 8.022306 9.488234 7.750623 6.330382 31 C 8.951042 9.343458 10.788596 9.060532 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154246 35 H 2.175356 4.212507 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453959 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775028 39 H 3.785744 3.891685 2.134469 3.675618 4.984840 40 H 5.163501 5.107404 3.433464 5.634101 6.486129 41 H 5.652866 5.732685 3.432485 5.421224 7.064194 42 H 5.135212 2.885542 3.970460 6.450122 5.657658 43 H 4.968323 5.523158 7.245996 5.806218 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384659 6.909941 8.652171 6.948534 4.881204 46 H 4.589025 5.235281 6.253387 4.655147 3.727491 47 H 8.329429 8.755451 10.470519 8.697212 6.895286 48 H 7.067065 7.524664 8.613728 7.018399 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869818 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205323 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043036 22 C 6.700107 7.350911 1.374849 8.051855 8.615005 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950877 7.849808 1.474353 9.306372 9.220919 25 C 4.969919 4.411344 7.278382 5.654742 5.155470 26 C 9.167203 9.211480 2.517538 10.536257 10.579040 27 C 8.151333 7.631265 2.490723 9.459228 9.007136 28 C 10.363798 10.207263 3.789965 11.726307 11.588818 29 C 9.473489 8.800971 3.772916 10.765006 10.167530 30 C 10.509282 10.031088 4.287254 11.838382 11.409877 31 C 11.856290 11.250281 5.719039 13.171495 12.620135 32 H 2.750379 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648248 5.486005 5.770830 34 H 2.900303 4.132956 4.820087 4.177281 5.127372 35 H 4.573738 3.871098 4.127685 5.596061 5.022044 36 H 3.376747 3.034917 5.371946 4.162369 3.877230 37 H 4.553348 4.659777 4.313996 5.517945 5.605482 38 H 4.047756 2.927421 4.968236 5.108910 4.252194 39 H 3.356548 1.083095 6.671481 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978045 3.405370 1.083817 42 H 3.746122 4.831264 7.128701 4.438572 5.401562 43 H 7.621616 8.392509 2.219208 8.961504 9.642713 44 H 5.860625 4.971403 7.982065 6.445390 5.626079 45 H 9.291738 9.603231 2.749710 10.662084 10.944137 46 H 7.391064 6.673871 2.679394 8.654940 8.038740 47 H 11.294126 11.236371 4.664230 12.664957 12.616425 48 H 9.810365 8.880573 4.639719 11.048442 10.215365 21 22 23 24 25 21 C 0.000000 22 C 6.938451 0.000000 23 C 5.125394 8.896631 0.000000 24 C 7.826148 2.545041 9.850029 0.000000 25 C 2.098229 7.726186 5.711133 7.946336 0.000000 26 C 8.876685 3.036109 11.154872 1.407039 9.068542 27 C 7.970340 3.786795 9.812055 1.406511 7.732308 28 C 9.902386 4.422360 12.261769 2.431939 9.877664 29 C 9.095819 4.971160 11.048872 2.432232 8.661774 30 C 10.008640 5.234670 12.221446 2.813069 9.698540 31 C 11.227995 6.642770 13.494419 4.244870 10.765017 32 H 4.988948 4.227918 4.856504 5.705306 6.083812 33 H 3.207186 3.877889 6.150867 4.662689 3.883663 34 H 2.656019 4.667458 5.117836 6.073781 4.152358 35 H 6.451335 4.888639 5.755910 4.936853 6.578937 36 H 6.207268 5.794781 4.347679 6.428759 6.650267 37 H 7.053626 4.630128 5.960543 5.385052 7.645922 38 H 3.705005 5.724091 5.157442 5.647238 3.173837 39 H 4.724306 7.342589 3.377074 7.482765 4.341583 40 H 5.101154 8.545388 2.165096 10.015466 6.402142 41 H 5.823400 9.489792 2.146708 9.898651 5.620597 42 H 1.080747 7.007622 5.208264 8.218578 3.157079 43 H 7.685770 1.079840 9.869351 2.952367 8.541525 44 H 3.142940 8.543732 6.313407 8.507642 1.081138 45 H 9.043117 2.738535 11.398127 2.167463 9.462423 46 H 7.363560 4.052737 8.909855 2.149940 7.019440 47 H 10.757200 5.080958 13.250851 3.414213 10.792425 48 H 9.409013 5.912270 11.200875 3.414668 8.745846 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831218 6.159125 8.101278 7.541263 8.419549 33 H 5.750008 4.961688 6.847669 6.198280 7.048153 34 H 7.108376 6.523191 8.323538 7.828318 8.649374 35 H 6.276285 4.732699 7.221621 5.922975 7.076980 36 H 7.725126 6.404246 8.789787 7.649539 8.764010 37 H 6.546762 5.587339 7.651491 6.845005 7.788734 38 H 6.977159 5.289383 7.827028 6.361532 7.565368 39 H 8.873950 7.084956 9.762134 8.162176 9.451964 40 H 11.186221 10.277464 12.425290 11.610753 12.627742 41 H 11.281984 9.555601 12.219880 10.639137 11.934067 42 H 9.201265 8.524709 10.307932 9.706945 10.545466 43 H 2.926163 4.330488 4.265357 5.333102 5.313323 44 H 9.626995 8.143182 10.322713 8.948685 10.016912 45 H 1.084483 3.408625 2.132192 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365175 3.259984 0.000000 34 H 10.009663 2.627326 1.778500 0.000000 35 H 8.322278 3.063815 4.282744 4.771182 0.000000 36 H 10.047756 2.501522 4.734905 4.552849 1.775546 37 H 9.103251 2.479564 4.867843 4.902584 1.773849 38 H 8.730604 4.050849 2.616162 3.474964 3.507073 39 H 10.602289 4.330198 4.555172 4.593673 3.572345 40 H 13.987697 4.506190 6.160521 4.657178 6.463535 41 H 13.082079 5.816820 6.625800 6.126919 5.584655 42 H 11.811479 4.952617 3.590003 2.557001 6.883575 43 H 6.650954 5.161250 4.727505 5.458251 5.940998 44 H 10.984466 7.016906 4.779902 5.204900 7.179371 45 H 4.589696 6.865037 5.948923 7.128042 6.740680 46 H 4.605093 5.592472 4.482725 6.021784 3.874656 47 H 2.681210 8.978932 7.731524 9.160150 8.241050 48 H 2.681861 8.068065 6.689215 8.349647 6.136946 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838577 0.000000 39 H 3.191714 4.734044 2.439374 0.000000 40 H 4.962360 6.160041 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382648 4.734287 43 H 6.825680 5.584004 6.724880 8.405605 9.386887 44 H 7.340940 8.396268 3.700803 4.737995 7.227834 45 H 8.034514 6.758901 7.502996 9.377175 11.223005 46 H 5.574906 4.973857 4.384840 6.070964 9.526119 47 H 9.775092 8.565840 8.854823 10.818010 13.325727 48 H 7.895028 7.256787 6.444918 8.135517 11.952523 41 42 43 44 45 41 H 0.000000 42 H 6.271142 0.000000 43 H 10.536414 7.683516 0.000000 44 H 5.906506 4.172844 9.360540 0.000000 45 H 11.717899 9.245348 2.262609 10.103146 0.000000 46 H 8.540535 7.981708 4.803113 7.406686 4.302076 47 H 13.269273 11.115463 4.713022 11.243665 2.454193 48 H 10.583658 10.109704 6.354564 8.913508 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691661 0.0621902 0.0589817 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92572 -24.72735 -24.71675 -19.15215 -14.43827 Alpha occ. eigenvalues -- -14.37678 -14.34540 -14.34162 -14.33880 -10.29124 Alpha occ. eigenvalues -- -10.28774 -10.27777 -10.26688 -10.26586 -10.24903 Alpha occ. eigenvalues -- -10.24758 -10.24037 -10.23809 -10.23765 -10.23063 Alpha occ. eigenvalues -- -10.22420 -10.22072 -10.21707 -10.21588 -10.21348 Alpha occ. eigenvalues -- -10.21012 -10.20996 -10.20991 -10.20502 -10.20427 Alpha occ. eigenvalues -- -10.18222 -7.98696 -5.95073 -5.94716 -5.94437 Alpha occ. eigenvalues -- -1.23524 -1.22849 -1.09334 -1.03560 -0.97652 Alpha occ. eigenvalues -- -0.91704 -0.91268 -0.87998 -0.87830 -0.85695 Alpha occ. eigenvalues -- -0.82602 -0.80965 -0.79958 -0.77366 -0.76703 Alpha occ. eigenvalues -- -0.76652 -0.74765 -0.73045 -0.67529 -0.65902 Alpha occ. eigenvalues -- -0.64132 -0.64081 -0.63946 -0.62776 -0.61065 Alpha occ. eigenvalues -- -0.60283 -0.59092 -0.56696 -0.56179 -0.54903 Alpha occ. eigenvalues -- -0.54341 -0.53763 -0.52113 -0.51823 -0.50097 Alpha occ. eigenvalues -- -0.49653 -0.48678 -0.47879 -0.47681 -0.46798 Alpha occ. eigenvalues -- -0.46653 -0.45924 -0.45407 -0.44891 -0.44462 Alpha occ. eigenvalues -- -0.44056 -0.43754 -0.43507 -0.43204 -0.42763 Alpha occ. eigenvalues -- -0.41629 -0.40620 -0.40234 -0.39448 -0.39025 Alpha occ. eigenvalues -- -0.38034 -0.37680 -0.37274 -0.36894 -0.36783 Alpha occ. eigenvalues -- -0.36506 -0.36186 -0.36046 -0.35316 -0.35035 Alpha occ. eigenvalues -- -0.33584 -0.32824 -0.30546 -0.29959 -0.29501 Alpha occ. eigenvalues -- -0.29181 -0.28534 -0.27906 -0.27471 -0.27208 Alpha occ. eigenvalues -- -0.26638 -0.25229 -0.23108 Alpha virt. eigenvalues -- -0.06661 -0.03389 -0.01971 -0.01688 -0.01022 Alpha virt. eigenvalues -- -0.00754 0.00663 0.03004 0.03324 0.03831 Alpha virt. eigenvalues -- 0.07448 0.07973 0.09257 0.10029 0.10363 Alpha virt. eigenvalues -- 0.11658 0.11885 0.12078 0.12957 0.13806 Alpha virt. eigenvalues -- 0.13926 0.14241 0.14506 0.14749 0.15806 Alpha virt. eigenvalues -- 0.16314 0.16658 0.16894 0.17354 0.17595 Alpha virt. eigenvalues -- 0.18046 0.19065 0.19137 0.20103 0.20469 Alpha virt. eigenvalues -- 0.20695 0.21396 0.21963 0.22876 0.23554 Alpha virt. eigenvalues -- 0.24173 0.24582 0.25206 0.26011 0.26866 Alpha virt. eigenvalues -- 0.28273 0.29342 0.29483 0.30320 0.31366 Alpha virt. eigenvalues -- 0.32354 0.32538 0.33539 0.34449 0.35700 Alpha virt. eigenvalues -- 0.36516 0.37304 0.37767 0.39288 0.39734 Alpha virt. eigenvalues -- 0.42100 0.42741 0.43680 0.44012 0.47151 Alpha virt. eigenvalues -- 0.47797 0.48821 0.49195 0.49882 0.50570 Alpha virt. eigenvalues -- 0.51028 0.51433 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0.92076 0.92968 0.93628 0.94070 Alpha virt. eigenvalues -- 0.94523 0.94967 0.96237 0.96834 0.97553 Alpha virt. eigenvalues -- 0.97855 0.98445 0.99329 1.00509 1.01194 Alpha virt. eigenvalues -- 1.02511 1.03845 1.04330 1.05910 1.07921 Alpha virt. eigenvalues -- 1.09555 1.10674 1.11541 1.12040 1.13062 Alpha virt. eigenvalues -- 1.13918 1.14436 1.15509 1.16217 1.16672 Alpha virt. eigenvalues -- 1.17666 1.18284 1.19954 1.20831 1.21227 Alpha virt. eigenvalues -- 1.21925 1.22530 1.24711 1.25781 1.26712 Alpha virt. eigenvalues -- 1.27028 1.27498 1.29619 1.29743 1.31433 Alpha virt. eigenvalues -- 1.31891 1.32913 1.33685 1.34587 1.35065 Alpha virt. eigenvalues -- 1.35295 1.36413 1.36717 1.37041 1.37320 Alpha virt. eigenvalues -- 1.37913 1.38296 1.38695 1.39897 1.40495 Alpha virt. eigenvalues -- 1.41544 1.42576 1.42964 1.43597 1.44832 Alpha virt. eigenvalues -- 1.45680 1.46554 1.47341 1.48145 1.49055 Alpha virt. eigenvalues -- 1.50528 1.51064 1.52486 1.52595 1.54401 Alpha virt. eigenvalues -- 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0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000020 -0.000471 0.000001 0.000212 3 F 0.000000 0.000000 -0.000022 -0.001774 -0.001113 0.000000 4 O 0.000202 0.280937 0.021483 0.000000 0.000003 0.000002 5 N 0.000001 -0.008301 0.000054 0.000000 -0.000001 -0.042800 6 N -0.000343 0.000029 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.059012 0.000062 0.000000 -0.000001 0.003454 8 N 0.000000 0.000338 -0.000001 0.000000 0.000000 -0.031343 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004366 -0.028908 -0.014132 -0.000084 -0.000095 0.000001 11 C -0.029513 0.005910 0.000040 0.000002 0.000001 0.000007 12 C -0.000064 -0.009115 0.000562 0.000002 0.000001 0.001257 13 C 0.000038 0.000100 -0.039393 0.005666 0.003947 0.000037 14 C 0.379518 0.000022 0.000341 0.000000 -0.000001 -0.000000 15 C -0.001999 0.000051 -0.000020 -0.000000 -0.000000 0.000000 16 C 0.000048 0.000030 0.005748 -0.031188 0.000264 0.000164 17 C 0.000003 0.000446 0.364404 -0.000156 -0.033900 0.000000 18 C -0.000061 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000147 0.355765 0.006105 -0.000006 20 C 0.000001 -0.000059 -0.033152 0.005893 0.366945 0.000002 21 C 0.000000 0.001277 0.000000 0.000001 -0.000000 0.388899 22 C -0.000070 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003424 -0.031563 -0.036484 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000700 0.000011 -0.000000 0.000000 0.005305 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 -0.004375 -0.000198 -0.000024 0.000003 0.000000 -0.000003 33 H -0.000001 0.000549 -0.000022 -0.000000 -0.000000 -0.000048 34 H -0.000006 0.000080 -0.000043 -0.000000 0.000000 0.002016 35 H -0.029056 -0.000167 0.000040 0.000000 -0.000000 -0.000000 36 H -0.028926 -0.000048 0.000027 -0.000001 -0.000003 -0.000000 37 H 0.594027 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364304 -0.000075 -0.000000 0.000001 -0.000021 39 H 0.000007 -0.000075 0.573112 0.000010 -0.005286 -0.000000 40 H -0.000000 -0.000000 0.000010 0.563139 -0.000124 0.000002 41 H 0.000000 0.000001 -0.005286 -0.000124 0.576732 -0.000000 42 H 0.000000 -0.000021 -0.000000 0.000002 -0.000000 0.511205 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 -0.000133 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 -0.031187 0.000000 -0.000025 0.000145 -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 0.000266 -0.000000 -0.000000 5 N 0.000000 0.005221 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004527 -0.000000 -0.000010 0.018698 0.000001 -0.000002 7 N 0.000000 -0.048753 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041591 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000569 0.000550 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 -0.000144 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 0.000003 -0.000000 -0.000000 15 C 0.002189 -0.000000 -0.000000 -0.000483 -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 -0.004383 0.000000 -0.012592 -0.012500 -0.000179 -0.000175 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 0.005864 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.356487 -0.000000 0.005182 0.000666 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007344 0.000000 -0.034857 -0.041660 0.003021 0.003253 25 C 0.000000 0.399189 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002767 -0.000000 0.366144 0.005202 -0.030934 0.000562 27 C -0.000242 0.000000 0.005377 0.369840 0.000614 -0.031075 28 C 0.000104 0.000000 -0.036308 0.000485 0.373272 0.004487 29 C 0.000003 -0.000000 0.000543 -0.038112 0.004418 0.374170 30 C -0.000000 -0.000000 0.003773 0.003962 -0.041415 -0.042481 31 C 0.000000 0.000000 -0.000225 -0.000203 -0.006521 -0.006710 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000019 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000166 -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 -0.000133 -0.000000 -0.000000 0.000000 0.000000 43 H 0.512923 -0.000000 0.002209 -0.000011 -0.000001 0.000000 44 H -0.000000 0.540368 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002209 -0.000000 0.592029 -0.000146 -0.005229 0.000016 46 H -0.000011 -0.000000 -0.000146 0.571287 0.000015 -0.005145 47 H -0.000001 0.000000 -0.005229 0.000015 0.573815 -0.000148 48 H 0.000000 0.000000 0.000016 -0.005145 -0.000148 0.574278 Mulliken charges: 1 1 S 0.254358 2 F -0.302993 3 F -0.298265 4 O -0.584279 5 N -0.259306 6 N -0.462599 7 N -0.322481 8 N -0.491334 9 N -0.524388 10 C 0.247112 11 C -0.098602 12 C -0.071151 13 C 0.030775 14 C -0.312369 15 C 0.064667 16 C 0.316787 17 C -0.128578 18 C 0.257549 19 C -0.193055 20 C -0.143068 21 C 0.284428 22 C -0.340237 23 C 0.356613 24 C 0.095980 25 C 0.231375 26 C -0.134272 27 C -0.123832 28 C -0.092558 29 C -0.086609 30 C 0.094058 31 C 0.250904 32 H 0.123759 33 H 0.164627 34 H 0.150739 35 H 0.137607 36 H 0.116101 37 H 0.114851 38 H 0.334504 39 H 0.122717 40 H 0.134878 41 H 0.123007 42 H 0.161792 43 H 0.162001 44 H 0.139986 45 H 0.114121 46 H 0.127564 47 H 0.128698 48 H 0.128419 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.254358 2 F -0.302993 3 F -0.298265 4 O -0.249775 5 N -0.259306 6 N -0.462599 7 N -0.322481 8 N -0.491334 9 N -0.524388 10 C 0.247112 11 C 0.025156 12 C 0.244215 13 C 0.030775 14 C 0.056189 15 C 0.064667 16 C 0.316787 17 C -0.005861 18 C 0.257549 19 C -0.058177 20 C -0.020061 21 C 0.446219 22 C -0.178236 23 C 0.356613 24 C 0.095980 25 C 0.371361 26 C -0.020151 27 C 0.003732 28 C 0.036140 29 C 0.041811 30 C 0.094058 31 C 0.250904 Electronic spatial extent (au): = 17568.8309 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2198 Y= -3.2477 Z= 5.0148 Tot= 7.9336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.2182 YY= -190.4543 ZZ= -167.6731 XY= -5.9729 XZ= 25.0533 YZ= -5.4432 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4363 YY= 12.3276 ZZ= 35.1087 XY= -5.9729 XZ= 25.0533 YZ= -5.4432 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -611.4537 YYY= 8.4185 ZZZ= -40.1728 XYY= 12.5192 XXY= -141.6358 XXZ= 218.8013 XZZ= -28.0492 YZZ= 15.9875 YYZ= -36.9055 XYZ= 24.5359 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25693.9110 YYYY= -3113.0272 ZZZZ= -1958.6840 XXXY= -787.9879 XXXZ= 1601.8323 YYYX= 348.1436 YYYZ= 46.5305 ZZZX= 17.7513 ZZZY= 159.2409 XXYY= -3929.5891 XXZZ= -3410.9270 YYZZ= -831.0046 XXYZ= 104.4995 YYXZ= 55.7832 ZZXY= -54.5633 N-N= 3.076047309292D+03 E-N=-1.035298554328D+04 KE= 1.781556405210D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\09-Jun-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,0.7 602080882,-1.7869810646,2.5732077794\F,-3.5753301002,-1.1216117893,1.7 503159657\F,-7.0520189245,-1.1238931431,-1.4079929408\O,-0.8820821182, 0.2640367651,-1.2870770384\N,-2.1133842283,2.0638887249,0.7035941613\N ,1.5493491714,-1.0243202497,0.2432329662\N,-1.7927104919,2.7676002748, -0.418320685\N,-3.4403849112,3.8168381956,0.7239019213\N,8.6593654424, 1.0155442847,-1.6504944059\C,-1.5713561378,-0.2211155526,-0.1504722102 \C,-0.8942270941,-1.5801610309,0.2579463719\C,-1.4341679036,0.80963027 23,1.0063399362\C,-3.0578463989,-0.467773228,-0.480508908\C,-0.8167621 833,-2.5508053044,-0.9349587647\C,0.4777075646,-1.4070522493,0.8705297 514\C,-3.9866553225,-0.9017084835,0.4705016417\C,-3.5484758879,-0.2686 600153,-1.7771020799\C,2.663054519,-0.9959236589,1.0658493359\C,-5.327 2466518,-1.1295219497,0.1937710687\C,-4.8865206193,-0.4836306717,-2.10 72878484\C,-3.096495806,2.7062357105,1.364422846\C,2.4225224178,-1.378 1982416,2.3643948307\C,-5.7540602555,-0.9106349648,-1.1105044565\C,3.9 573247222,-0.5720201096,0.5011470977\C,-2.6195611766,3.8039356941,-0.3 589901899\C,5.1413896702,-0.5986136967,1.2607804764\C,4.0226129326,-0. 126337855,-0.8312857835\C,6.3499405798,-0.1917875884,0.713611725\C,5.2 266678243,0.2824148157,-1.3894779211\C,6.4019213548,0.2533548579,-0.61 95946177\C,7.6468150064,0.6736034493,-1.1885285513\H,-1.5361163725,-2. 0202919813,1.0256702502\H,-0.3743787007,1.0227107599,1.1598189778\H,-1 .8609331612,0.4244930404,1.9314096927\H,-0.1649756374,-2.1482829461,-1 .7112172993\H,-1.8088236772,-2.7203263911,-1.3603717744\H,-0.415483912 3,-3.5132341709,-0.6063672916\H,-1.0649049383,1.222659145,-1.355632658 8\H,-2.8509725459,0.0566035421,-2.5391958866\H,-6.0074497784,-1.463946 1205,0.9673021864\H,-5.2540163461,-0.3260854811,-3.1146534097\H,-3.517 3456172,2.3392150352,2.2897305487\H,3.1115846111,-1.43924891,3.1935639 601\H,-2.6225990905,4.5714228183,-1.1204458244\H,5.1253674959,-0.94407 0256,2.2886457869\H,3.1138246128,-0.1043149468,-1.4203109568\H,7.25548 06314,-0.2179619459,1.3096420621\H,5.2637463441,0.6251406109,-2.417761 8371\\Version=ES64L-G16RevA.03\HF=-1795.4404471\RMSD=9.915e-09\RMSF=1. 355e-06\Dipole=-2.0536172,-1.277748,1.9729581\Quadrupole=-35.2677509,9 .1652596,26.1024913,-4.4407302,18.6264921,-4.0469046\PG=C01 [X(C22H17F 2N5O1S1)]\\@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 11 hours 17 minutes 4.7 seconds. Elapsed time: 0 days 2 hours 49 minutes 28.8 seconds. File lengths (MBytes): RWF= 306 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 9 21:30:12 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-105860.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7602080882,-1.7869810646,2.5732077794 F,0,-3.5753301002,-1.1216117893,1.7503159657 F,0,-7.0520189245,-1.1238931431,-1.4079929408 O,0,-0.8820821182,0.2640367651,-1.2870770384 N,0,-2.1133842283,2.0638887249,0.7035941613 N,0,1.5493491714,-1.0243202497,0.2432329662 N,0,-1.7927104919,2.7676002748,-0.418320685 N,0,-3.4403849112,3.8168381956,0.7239019213 N,0,8.6593654424,1.0155442847,-1.6504944059 C,0,-1.5713561378,-0.2211155526,-0.1504722102 C,0,-0.8942270941,-1.5801610309,0.2579463719 C,0,-1.4341679036,0.8096302723,1.0063399362 C,0,-3.0578463989,-0.467773228,-0.480508908 C,0,-0.8167621833,-2.5508053044,-0.9349587647 C,0,0.4777075646,-1.4070522493,0.8705297514 C,0,-3.9866553225,-0.9017084835,0.4705016417 C,0,-3.5484758879,-0.2686600153,-1.7771020799 C,0,2.663054519,-0.9959236589,1.0658493359 C,0,-5.3272466518,-1.1295219497,0.1937710687 C,0,-4.8865206193,-0.4836306717,-2.1072878484 C,0,-3.096495806,2.7062357105,1.364422846 C,0,2.4225224178,-1.3781982416,2.3643948307 C,0,-5.7540602555,-0.9106349648,-1.1105044565 C,0,3.9573247222,-0.5720201096,0.5011470977 C,0,-2.6195611766,3.8039356941,-0.3589901899 C,0,5.1413896702,-0.5986136967,1.2607804764 C,0,4.0226129326,-0.126337855,-0.8312857835 C,0,6.3499405798,-0.1917875884,0.713611725 C,0,5.2266678243,0.2824148157,-1.3894779211 C,0,6.4019213548,0.2533548579,-0.6195946177 C,0,7.6468150064,0.6736034493,-1.1885285513 H,0,-1.5361163725,-2.0202919813,1.0256702502 H,0,-0.3743787007,1.0227107599,1.1598189778 H,0,-1.8609331612,0.4244930404,1.9314096927 H,0,-0.1649756374,-2.1482829461,-1.7112172993 H,0,-1.8088236772,-2.7203263911,-1.3603717744 H,0,-0.4154839123,-3.5132341709,-0.6063672916 H,0,-1.0649049383,1.222659145,-1.3556326588 H,0,-2.8509725459,0.0566035421,-2.5391958866 H,0,-6.0074497784,-1.4639461205,0.9673021864 H,0,-5.2540163461,-0.3260854811,-3.1146534097 H,0,-3.5173456172,2.3392150352,2.2897305487 H,0,3.1115846111,-1.43924891,3.1935639601 H,0,-2.6225990905,4.5714228183,-1.1204458244 H,0,5.1253674959,-0.944070256,2.2886457869 H,0,3.1138246128,-0.1043149468,-1.4203109568 H,0,7.2554806314,-0.2179619459,1.3096420621 H,0,5.2637463441,0.6251406109,-2.4177618371 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7673 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7245 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3622 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3486 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.415 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9783 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3626 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4581 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3475 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2994 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3849 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3271 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3274 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3589 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1643 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5724 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) 1.5124 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0932 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0918 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0891 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3984 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.4005 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0906 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0927 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0933 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3877 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3948 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0831 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3748 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4744 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3897 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.083 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3887 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) 1.407 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4065 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0811 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3876 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0845 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3887 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0832 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4065 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0844 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4053 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0845 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4318 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2246 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.5305 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.3684 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.2255 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3955 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.49 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7004 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.715 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.1701 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0996 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.6326 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9745 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4123 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.492 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.4242 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.3857 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.1132 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.8944 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.6501 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.1128 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.9941 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.2675 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.3376 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6311 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.2716 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.266 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.9694 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8592 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.1708 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.4146 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7159 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.9091 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8298 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6312 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2817 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.3662 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.7055 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.8947 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.2424 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.9093 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8482 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2278 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.9369 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.8339 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.4967 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.9701 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.533 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.259 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.999 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.742 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.473 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.526 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.001 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.5612 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8259 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6119 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4208 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5784 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0005 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5372 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.442 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0207 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7709 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.6499 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5792 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.7961 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6424 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.561 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9642 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3501 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.685 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9513 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8579 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.1908 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9169 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.2306 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.8523 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9227 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.2502 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8271 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6655 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1105 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2241 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9678 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9781 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3725 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.3842 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2024 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.6342 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -160.1085 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.0727 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 80.6792 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 178.8428 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.0941 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.7453 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.001 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -179.1559 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 121.9367 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -118.317 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.4739 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.1807 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8284 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -178.9764 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 1.376 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4328 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.3224 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.277 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.5785 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.344 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.9149 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.3631 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9942 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.45 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8145 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.7409 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.8662 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.8353 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.2109 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.6039 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.6946 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.2541 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.1388 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.8404 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.9314 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.6017 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -173.9273 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -176.7936 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.6733 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.6523 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -55.9056 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.4387 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.2358 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.575 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.7263 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.5762 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.1226 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.646 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.6552 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6209 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9729 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5543 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.9232 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 177.4831 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.9016 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8217 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.5845 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9969 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 112.5179 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -69.7354 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -122.0518 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 55.695 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -4.1954 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 173.5514 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0358 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.9854 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6761 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2735 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.9646 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4024 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2462 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.316 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8439 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1657 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1068 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8836 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0595 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9911 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4947 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.437 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.0113 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.8076 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.854 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0351 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -176.0763 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 3.9633 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 4.0873 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -175.873 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9895 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.1009 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) 0.0008 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9088 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.968 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1232 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0993 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8095 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.7949 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.5005 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.1658 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.5388 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.833 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.0576 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.1286 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.9809 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0928 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9493 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.6165 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.2399 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0191 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9262 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9082 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0371 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0199 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9764 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.837 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.1194 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0566 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9871 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9979 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0415 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 0.760208 -1.786981 2.573208 2 9 0 -3.575330 -1.121612 1.750316 3 9 0 -7.052019 -1.123893 -1.407993 4 8 0 -0.882082 0.264037 -1.287077 5 7 0 -2.113384 2.063889 0.703594 6 7 0 1.549349 -1.024320 0.243233 7 7 0 -1.792710 2.767600 -0.418321 8 7 0 -3.440385 3.816838 0.723902 9 7 0 8.659365 1.015544 -1.650494 10 6 0 -1.571356 -0.221116 -0.150472 11 6 0 -0.894227 -1.580161 0.257946 12 6 0 -1.434168 0.809630 1.006340 13 6 0 -3.057846 -0.467773 -0.480509 14 6 0 -0.816762 -2.550805 -0.934959 15 6 0 0.477708 -1.407052 0.870530 16 6 0 -3.986655 -0.901708 0.470502 17 6 0 -3.548476 -0.268660 -1.777102 18 6 0 2.663055 -0.995924 1.065849 19 6 0 -5.327247 -1.129522 0.193771 20 6 0 -4.886521 -0.483631 -2.107288 21 6 0 -3.096496 2.706236 1.364423 22 6 0 2.422522 -1.378198 2.364395 23 6 0 -5.754060 -0.910635 -1.110504 24 6 0 3.957325 -0.572020 0.501147 25 6 0 -2.619561 3.803936 -0.358990 26 6 0 5.141390 -0.598614 1.260780 27 6 0 4.022613 -0.126338 -0.831286 28 6 0 6.349941 -0.191788 0.713612 29 6 0 5.226668 0.282415 -1.389478 30 6 0 6.401921 0.253355 -0.619595 31 6 0 7.646815 0.673603 -1.188529 32 1 0 -1.536116 -2.020292 1.025670 33 1 0 -0.374379 1.022711 1.159819 34 1 0 -1.860933 0.424493 1.931410 35 1 0 -0.164976 -2.148283 -1.711217 36 1 0 -1.808824 -2.720326 -1.360372 37 1 0 -0.415484 -3.513234 -0.606367 38 1 0 -1.064905 1.222659 -1.355633 39 1 0 -2.850973 0.056604 -2.539196 40 1 0 -6.007450 -1.463946 0.967302 41 1 0 -5.254016 -0.326085 -3.114653 42 1 0 -3.517346 2.339215 2.289731 43 1 0 3.111585 -1.439249 3.193564 44 1 0 -2.622599 4.571423 -1.120446 45 1 0 5.125367 -0.944070 2.288646 46 1 0 3.113825 -0.104315 -1.420311 47 1 0 7.255481 -0.217962 1.309642 48 1 0 5.263746 0.625141 -2.417762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462820 0.000000 3 F 8.793210 4.697051 0.000000 4 O 4.669646 4.289448 6.325274 0.000000 5 N 5.155792 3.657913 6.245868 2.952684 0.000000 6 N 2.575496 5.342575 8.758995 3.148582 4.812960 7 N 6.017545 4.796529 6.616910 2.802108 1.362620 8 N 7.243459 5.045793 6.480718 4.817816 2.198676 9 N 9.385654 12.877140 15.858234 9.577894 11.076682 10 C 3.912360 2.905134 5.695088 1.415041 2.498893 11 C 2.853133 3.102539 6.395462 2.405891 3.868339 12 C 3.743361 2.977880 6.413093 2.421205 1.458134 13 C 5.063895 2.381570 4.152606 2.433115 2.950156 14 C 3.921415 4.106457 6.413912 2.837532 5.065717 15 C 1.767276 4.157236 7.872015 3.049071 4.334634 16 C 5.266668 1.362157 3.602022 3.753188 3.515429 17 C 6.308348 3.629177 3.625256 2.762887 3.695149 18 C 2.553180 6.277080 10.025913 4.437539 5.684017 19 C 6.568948 2.343524 2.353831 4.888190 4.559244 20 C 7.449249 4.123997 2.363965 4.155392 4.699064 21 C 6.043536 3.876933 6.164604 4.230652 1.347521 22 C 1.724528 6.034664 10.201104 5.191396 5.931330 23 C 7.534813 3.602176 1.348583 5.014699 5.039173 24 C 3.998890 7.655283 11.187271 5.226528 6.621367 25 C 7.160934 5.442764 6.710483 4.051057 2.100729 26 C 4.725403 8.746106 12.493097 6.596814 7.747975 27 C 4.999160 8.086036 11.134414 4.941272 6.693535 28 C 6.103102 10.022491 13.600829 7.517492 8.758769 29 C 6.319378 9.450120 12.358972 6.109636 7.837791 30 C 6.796020 10.346621 13.547210 7.314530 8.805640 31 C 8.223776 11.738660 14.809959 8.539294 10.038651 32 H 2.778923 2.343316 6.095197 3.315829 4.137330 33 H 3.343549 3.897807 7.469434 2.611637 2.077579 34 H 3.488969 2.315684 6.363685 3.367871 2.063706 35 H 4.398045 4.966567 6.969411 2.552141 5.231635 36 H 4.790001 3.918266 5.481055 3.125803 5.219332 37 H 3.804195 4.610688 7.098954 3.866375 5.975212 38 H 5.274918 4.630848 6.430753 0.978305 2.459144 39 H 6.525036 4.506972 4.507991 2.342511 3.884446 40 H 6.963080 2.577889 2.617019 5.859825 5.261075 41 H 8.405764 5.207569 2.604227 4.775153 5.491317 42 H 5.950069 3.503092 6.177394 4.903522 2.136057 43 H 2.456569 6.848262 11.161210 6.239127 6.765517 44 H 8.094181 6.446675 7.220739 4.648735 3.142316 45 H 4.454895 8.719143 12.727380 7.094700 7.997483 46 H 4.931437 7.472119 10.216852 4.015060 6.044484 47 H 6.800514 10.877373 14.591463 8.555419 9.661768 48 H 7.142126 9.927401 12.480257 6.259397 8.138484 6 7 8 9 10 6 N 0.000000 7 N 5.097615 0.000000 8 N 6.968881 2.262831 0.000000 9 N 7.635416 10.669294 12.644721 0.000000 10 C 3.246374 3.008847 4.534630 10.413792 0.000000 11 C 2.506041 4.490839 5.985619 10.082210 1.572359 12 C 3.584282 2.447827 3.626014 10.439377 1.555465 13 C 4.696786 3.474490 4.467084 11.868536 1.542536 14 C 3.052339 5.431835 7.083932 10.150263 2.571436 15 C 1.299385 4.923785 6.531614 8.897419 2.578285 16 C 5.542024 4.366603 4.756817 12.965197 2.585050 17 C 5.535395 3.761366 4.791451 12.275854 2.560701 18 C 1.384862 6.018365 7.780204 6.883333 4.473254 19 C 6.877578 5.296713 5.320504 14.269826 3.879487 20 C 6.872970 4.795287 5.347988 13.636246 3.858543 21 C 6.062837 2.209479 1.327390 12.253507 3.631851 22 C 2.320989 6.534473 8.003331 7.794071 4.859471 23 C 7.428682 5.449846 5.573791 14.551584 4.346506 24 C 2.463624 6.712778 8.604522 5.409169 5.577997 25 C 6.407382 1.327100 1.358887 11.690051 4.164523 26 C 3.757577 7.888759 9.665987 4.843261 6.869869 27 C 2.842182 6.508718 8.582749 4.845046 5.636043 28 C 4.894900 8.737392 10.579209 3.518535 7.968340 29 C 4.230363 7.509392 9.595641 3.519804 6.928334 30 C 5.091599 8.574027 10.553407 2.596101 8.001147 31 C 6.489374 9.699623 11.681751 1.164300 9.319483 32 H 3.335306 5.007481 6.147308 10.969321 2.149788 33 H 2.954860 2.747149 4.171039 9.460785 2.167192 34 H 4.071735 3.319042 3.932016 11.129064 2.198840 35 H 2.832327 5.337322 7.227778 9.374566 2.850931 36 H 4.089659 5.568219 7.052709 11.118628 2.786809 37 H 3.282847 6.432806 8.040498 10.195731 3.518796 38 H 3.799949 1.948101 4.086213 9.730944 1.947663 39 H 5.317249 3.601046 5.013440 11.584353 2.724068 40 H 7.604128 6.131065 5.876712 15.103516 4.740567 41 H 7.618971 5.368588 5.931912 14.054392 4.728570 42 H 6.416613 3.239046 2.154324 12.866615 4.036924 43 H 3.364104 7.402392 8.755226 7.763297 5.881867 44 H 7.111759 2.106056 2.154017 11.840944 5.001438 45 H 4.120444 8.304455 9.924051 5.643231 7.163663 46 H 2.461985 5.772865 7.932891 5.662163 4.855621 47 H 5.860664 9.683450 11.446582 3.500691 8.946787 48 H 4.857814 7.640778 9.788712 3.503048 7.250888 11 12 13 14 15 11 C 0.000000 12 C 2.561783 0.000000 13 C 2.542434 2.545351 0.000000 14 C 1.539862 3.929677 3.093219 0.000000 15 C 1.512425 2.930426 3.899704 2.498722 0.000000 16 C 3.173104 3.119454 1.398359 3.839669 4.510646 17 C 3.592561 3.657944 1.400542 3.657821 4.951368 18 C 3.694360 4.477812 5.949695 4.304650 2.232245 19 C 4.456328 4.424550 2.458199 4.861949 5.850856 20 C 4.768136 4.825551 2.447593 4.712802 6.204438 21 C 4.944439 2.547287 3.671457 6.174206 5.471563 22 C 3.934303 4.637345 6.241538 4.770085 2.452503 23 C 5.093025 5.108993 2.804031 5.205563 6.557885 24 C 4.961154 5.588593 7.084288 5.363758 3.597424 25 C 5.687344 3.497878 4.295854 6.630577 6.185401 26 C 6.196594 6.729476 8.383119 6.643184 4.749295 27 C 5.241693 5.833469 7.097361 5.413718 4.135548 28 C 7.390073 7.853717 9.487283 7.722977 5.998718 29 C 6.606705 7.098213 8.367926 6.690050 5.523998 30 C 7.574011 8.022306 9.488234 7.750623 6.330382 31 C 8.951042 9.343458 10.788596 9.060532 7.743704 32 H 1.093223 2.831824 2.644722 2.154758 2.110834 33 H 2.803312 1.091839 3.480405 4.165791 2.591040 34 H 2.784536 1.089134 2.836563 4.261310 3.154246 35 H 2.175356 4.212507 3.564752 1.090609 2.761862 36 H 2.180692 4.266414 2.721803 1.092657 3.453959 37 H 2.170946 4.725008 4.033950 1.093282 2.723053 38 H 3.238606 2.426080 2.755942 3.804941 3.775028 39 H 3.785744 3.891685 2.134469 3.675618 4.984840 40 H 5.163501 5.107404 3.433464 5.634101 6.486129 41 H 5.652866 5.732685 3.432485 5.421224 7.064194 42 H 5.135212 2.885542 3.970460 6.450122 5.657658 43 H 4.968323 5.523158 7.245996 5.806218 3.512098 44 H 6.536759 4.481815 5.098280 7.349938 7.022681 45 H 6.384659 6.909941 8.652171 6.948534 4.881204 46 H 4.589025 5.235281 6.253387 4.655147 3.727491 47 H 8.329429 8.755451 10.470519 8.697212 6.895286 48 H 7.067065 7.524664 8.613728 7.018399 6.152141 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676972 6.869818 0.000000 19 C 1.387683 2.790959 8.038861 0.000000 20 C 2.762163 1.394847 8.205323 2.430285 0.000000 21 C 3.822138 4.350111 6.853288 4.589086 5.043036 22 C 6.700107 7.350911 1.374849 8.051855 8.615005 23 C 2.371367 2.391879 8.694344 1.389682 1.388717 24 C 7.950877 7.849808 1.474353 9.306372 9.220919 25 C 4.969919 4.411344 7.278382 5.654742 5.155470 26 C 9.167203 9.211480 2.517538 10.536257 10.579040 27 C 8.151333 7.631265 2.490723 9.459228 9.007136 28 C 10.363798 10.207263 3.789965 11.726307 11.588818 29 C 9.473489 8.800971 3.772916 10.765006 10.167530 30 C 10.509282 10.031088 4.287254 11.838382 11.409877 31 C 11.856290 11.250281 5.719039 13.171495 12.620135 32 H 2.750379 3.869540 4.322497 3.982235 4.837558 33 H 4.150553 4.513096 3.648248 5.486005 5.770830 34 H 2.900303 4.132956 4.820087 4.177281 5.127372 35 H 4.573738 3.871098 4.127685 5.596061 5.022044 36 H 3.376747 3.034917 5.371946 4.162369 3.877230 37 H 4.553348 4.659777 4.313996 5.517945 5.605482 38 H 4.047756 2.927421 4.968236 5.108910 4.252194 39 H 3.356548 1.083095 6.671481 3.874008 2.149850 40 H 2.155582 3.873889 8.683686 1.082989 3.416227 41 H 3.845892 2.168227 8.978045 3.405370 1.083817 42 H 3.746122 4.831264 7.128701 4.438572 5.401562 43 H 7.621616 8.392509 2.219208 8.961504 9.642713 44 H 5.860625 4.971403 7.982065 6.445390 5.626079 45 H 9.291738 9.603231 2.749710 10.662084 10.944137 46 H 7.391064 6.673871 2.679394 8.654940 8.038740 47 H 11.294126 11.236371 4.664230 12.664957 12.616425 48 H 9.810365 8.880573 4.639719 11.048442 10.215365 21 22 23 24 25 21 C 0.000000 22 C 6.938451 0.000000 23 C 5.125394 8.896631 0.000000 24 C 7.826148 2.545041 9.850029 0.000000 25 C 2.098229 7.726186 5.711133 7.946336 0.000000 26 C 8.876685 3.036109 11.154872 1.407039 9.068542 27 C 7.970340 3.786795 9.812055 1.406511 7.732308 28 C 9.902386 4.422360 12.261769 2.431939 9.877664 29 C 9.095819 4.971160 11.048872 2.432232 8.661774 30 C 10.008640 5.234670 12.221446 2.813069 9.698540 31 C 11.227995 6.642770 13.494419 4.244870 10.765017 32 H 4.988948 4.227918 4.856504 5.705306 6.083812 33 H 3.207186 3.877889 6.150867 4.662689 3.883663 34 H 2.656019 4.667458 5.117836 6.073781 4.152358 35 H 6.451335 4.888639 5.755910 4.936853 6.578937 36 H 6.207268 5.794781 4.347679 6.428759 6.650267 37 H 7.053626 4.630128 5.960543 5.385052 7.645922 38 H 3.705005 5.724091 5.157442 5.647238 3.173837 39 H 4.724306 7.342589 3.377074 7.482765 4.341583 40 H 5.101154 8.545388 2.165096 10.015466 6.402142 41 H 5.823400 9.489792 2.146708 9.898651 5.620597 42 H 1.080747 7.007622 5.208264 8.218578 3.157079 43 H 7.685770 1.079840 9.869351 2.952367 8.541525 44 H 3.142940 8.543732 6.313407 8.507642 1.081138 45 H 9.043117 2.738535 11.398127 2.167463 9.462423 46 H 7.363560 4.052737 8.909855 2.149940 7.019440 47 H 10.757200 5.080958 13.250851 3.414213 10.792425 48 H 9.409013 5.912270 11.200875 3.414668 8.745846 26 27 28 29 30 26 C 0.000000 27 C 2.418976 0.000000 28 C 1.387623 2.794181 0.000000 29 C 2.794164 1.388670 2.430966 0.000000 30 C 2.418802 2.418696 1.406518 1.405271 0.000000 31 C 3.727574 3.728588 2.459456 2.459781 1.431801 32 H 6.831218 6.159125 8.101278 7.541263 8.419549 33 H 5.750008 4.961688 6.847669 6.198280 7.048153 34 H 7.108376 6.523191 8.323538 7.828318 8.649374 35 H 6.276285 4.732699 7.221621 5.922975 7.076980 36 H 7.725126 6.404246 8.789787 7.649539 8.764010 37 H 6.546762 5.587339 7.651491 6.845005 7.788734 38 H 6.977159 5.289383 7.827028 6.361532 7.565368 39 H 8.873950 7.084956 9.762134 8.162176 9.451964 40 H 11.186221 10.277464 12.425290 11.610753 12.627742 41 H 11.281984 9.555601 12.219880 10.639137 11.934067 42 H 9.201265 8.524709 10.307932 9.706945 10.545466 43 H 2.926163 4.330488 4.265357 5.333102 5.313323 44 H 9.626995 8.143182 10.322713 8.948685 10.016912 45 H 1.084483 3.408625 2.132192 3.878546 3.394301 46 H 3.397588 1.083204 3.877335 2.148166 3.403036 47 H 2.148642 3.878582 1.084408 3.413460 2.161633 48 H 3.878688 2.149893 3.413604 1.084529 2.160341 31 32 33 34 35 31 C 0.000000 32 H 9.822728 0.000000 33 H 8.365175 3.259984 0.000000 34 H 10.009663 2.627326 1.778500 0.000000 35 H 8.322278 3.063815 4.282744 4.771182 0.000000 36 H 10.047756 2.501522 4.734905 4.552849 1.775546 37 H 9.103251 2.479564 4.867843 4.902584 1.773849 38 H 8.730604 4.050849 2.616162 3.474964 3.507073 39 H 10.602289 4.330198 4.555172 4.593673 3.572345 40 H 13.987697 4.506190 6.160521 4.657178 6.463535 41 H 13.082079 5.816820 6.625800 6.126919 5.584655 42 H 11.811479 4.952617 3.590003 2.557001 6.883575 43 H 6.650954 5.161250 4.727505 5.458251 5.940998 44 H 10.984466 7.016906 4.779902 5.204900 7.179371 45 H 4.589696 6.865037 5.948923 7.128042 6.740680 46 H 4.605093 5.592472 4.482725 6.021784 3.874656 47 H 2.681210 8.978932 7.731524 9.160150 8.241050 48 H 2.681861 8.068065 6.689215 8.349647 6.136946 36 37 38 39 40 36 H 0.000000 37 H 1.771615 0.000000 38 H 4.012552 4.838577 0.000000 39 H 3.191714 4.734044 2.439374 0.000000 40 H 4.962360 6.160041 6.086265 4.956909 0.000000 41 H 4.547444 6.313542 4.800148 2.500444 4.304039 42 H 6.468482 7.229114 4.533193 5.382648 4.734287 43 H 6.825680 5.584004 6.724880 8.405605 9.386887 44 H 7.340940 8.396268 3.700803 4.737995 7.227834 45 H 8.034514 6.758901 7.502996 9.377175 11.223005 46 H 5.574906 4.973857 4.384840 6.070964 9.526119 47 H 9.775092 8.565840 8.854823 10.818010 13.325727 48 H 7.895028 7.256787 6.444918 8.135517 11.952523 41 42 43 44 45 41 H 0.000000 42 H 6.271142 0.000000 43 H 10.536414 7.683516 0.000000 44 H 5.906506 4.172844 9.360540 0.000000 45 H 11.717899 9.245348 2.262609 10.103146 0.000000 46 H 8.540535 7.981708 4.803113 7.406686 4.302076 47 H 13.269273 11.115463 4.713022 11.243665 2.454193 48 H 10.583658 10.109704 6.354564 8.913508 4.963048 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.479753 4.309451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691661 0.0621902 0.0589817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0473092918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-105860.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3442 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2624 187. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -1795.44044714 A.U. after 3 cycles NFock= 3 Conv=0.10D-08 -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 0.13169659D+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= 5.6968, EpsInf= 2.3229) 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= 5.6968, EpsInf= 2.3229) 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= 4.70D+02 1.11D+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= 8.94D+01 2.04D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.05D+00 1.80D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.72D-03 6.96D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.23D-05 2.69D-04. 125 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.63D-08 1.28D-05. 39 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.47D-11 2.78D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.30D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 887 with 147 vectors. Isotropic polarizability for W= 0.000000 355.90 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 -- -88.92572 -24.72735 -24.71675 -19.15215 -14.43827 Alpha occ. eigenvalues -- -14.37678 -14.34540 -14.34162 -14.33880 -10.29124 Alpha occ. eigenvalues -- -10.28774 -10.27777 -10.26688 -10.26586 -10.24903 Alpha occ. eigenvalues -- -10.24758 -10.24037 -10.23809 -10.23764 -10.23063 Alpha occ. eigenvalues -- -10.22420 -10.22072 -10.21707 -10.21588 -10.21348 Alpha occ. eigenvalues -- -10.21012 -10.20996 -10.20991 -10.20502 -10.20427 Alpha occ. eigenvalues -- -10.18222 -7.98696 -5.95073 -5.94716 -5.94437 Alpha occ. eigenvalues -- -1.23524 -1.22849 -1.09334 -1.03560 -0.97652 Alpha occ. eigenvalues -- -0.91704 -0.91268 -0.87998 -0.87830 -0.85695 Alpha occ. eigenvalues -- -0.82602 -0.80965 -0.79958 -0.77366 -0.76703 Alpha occ. eigenvalues -- -0.76652 -0.74765 -0.73045 -0.67529 -0.65902 Alpha occ. eigenvalues -- -0.64132 -0.64081 -0.63946 -0.62776 -0.61065 Alpha occ. eigenvalues -- -0.60283 -0.59092 -0.56696 -0.56179 -0.54903 Alpha occ. eigenvalues -- -0.54341 -0.53763 -0.52113 -0.51823 -0.50097 Alpha occ. eigenvalues -- -0.49653 -0.48678 -0.47879 -0.47681 -0.46798 Alpha occ. eigenvalues -- -0.46653 -0.45924 -0.45407 -0.44891 -0.44462 Alpha occ. eigenvalues -- -0.44056 -0.43754 -0.43507 -0.43204 -0.42763 Alpha occ. eigenvalues -- -0.41629 -0.40620 -0.40234 -0.39448 -0.39025 Alpha occ. eigenvalues -- -0.38034 -0.37680 -0.37274 -0.36894 -0.36783 Alpha occ. eigenvalues -- -0.36506 -0.36186 -0.36046 -0.35316 -0.35035 Alpha occ. eigenvalues -- -0.33584 -0.32824 -0.30546 -0.29959 -0.29501 Alpha occ. eigenvalues -- -0.29181 -0.28534 -0.27906 -0.27471 -0.27208 Alpha occ. eigenvalues -- -0.26638 -0.25229 -0.23108 Alpha virt. eigenvalues -- -0.06661 -0.03389 -0.01971 -0.01687 -0.01022 Alpha virt. eigenvalues -- -0.00754 0.00663 0.03004 0.03324 0.03831 Alpha virt. eigenvalues -- 0.07448 0.07973 0.09257 0.10029 0.10363 Alpha virt. eigenvalues -- 0.11658 0.11885 0.12078 0.12956 0.13806 Alpha virt. eigenvalues -- 0.13926 0.14241 0.14506 0.14749 0.15806 Alpha virt. eigenvalues -- 0.16314 0.16658 0.16894 0.17354 0.17595 Alpha virt. eigenvalues -- 0.18046 0.19065 0.19137 0.20103 0.20469 Alpha virt. eigenvalues -- 0.20695 0.21396 0.21963 0.22876 0.23554 Alpha virt. eigenvalues -- 0.24173 0.24582 0.25206 0.26011 0.26866 Alpha virt. eigenvalues -- 0.28273 0.29342 0.29483 0.30320 0.31366 Alpha virt. eigenvalues -- 0.32354 0.32538 0.33539 0.34449 0.35700 Alpha virt. eigenvalues -- 0.36516 0.37304 0.37767 0.39288 0.39734 Alpha virt. eigenvalues -- 0.42100 0.42741 0.43680 0.44012 0.47151 Alpha virt. eigenvalues -- 0.47797 0.48821 0.49195 0.49882 0.50570 Alpha virt. eigenvalues -- 0.51028 0.51433 0.51519 0.52140 0.53141 Alpha virt. eigenvalues -- 0.53285 0.53596 0.53730 0.54036 0.55304 Alpha virt. eigenvalues -- 0.55871 0.56102 0.56312 0.57122 0.57350 Alpha virt. eigenvalues -- 0.57764 0.57930 0.58219 0.58656 0.59281 Alpha virt. eigenvalues -- 0.59432 0.59702 0.60528 0.61130 0.61330 Alpha virt. eigenvalues -- 0.62368 0.63261 0.63506 0.64191 0.64449 Alpha virt. eigenvalues -- 0.64531 0.64935 0.65151 0.65357 0.66435 Alpha virt. eigenvalues -- 0.67240 0.68358 0.69849 0.70015 0.71121 Alpha virt. eigenvalues -- 0.71718 0.72509 0.73034 0.73536 0.74583 Alpha virt. eigenvalues -- 0.75758 0.76308 0.77193 0.77247 0.77696 Alpha virt. eigenvalues -- 0.78131 0.78576 0.78781 0.79395 0.79626 Alpha virt. eigenvalues -- 0.80434 0.80804 0.81330 0.81735 0.82301 Alpha virt. eigenvalues -- 0.82653 0.82978 0.83398 0.84330 0.84976 Alpha virt. eigenvalues -- 0.85736 0.86031 0.86525 0.86858 0.87221 Alpha virt. eigenvalues -- 0.87718 0.88207 0.88805 0.89146 0.90405 Alpha virt. eigenvalues -- 0.91346 0.92076 0.92968 0.93628 0.94070 Alpha virt. eigenvalues -- 0.94523 0.94967 0.96237 0.96834 0.97553 Alpha virt. eigenvalues -- 0.97855 0.98445 0.99329 1.00509 1.01194 Alpha virt. eigenvalues -- 1.02511 1.03845 1.04330 1.05910 1.07921 Alpha virt. eigenvalues -- 1.09555 1.10674 1.11541 1.12040 1.13062 Alpha virt. eigenvalues -- 1.13918 1.14436 1.15509 1.16217 1.16672 Alpha virt. eigenvalues -- 1.17666 1.18284 1.19954 1.20831 1.21227 Alpha virt. eigenvalues -- 1.21925 1.22530 1.24711 1.25781 1.26712 Alpha virt. eigenvalues -- 1.27028 1.27498 1.29619 1.29743 1.31433 Alpha virt. eigenvalues -- 1.31891 1.32913 1.33685 1.34587 1.35065 Alpha virt. eigenvalues -- 1.35295 1.36413 1.36717 1.37041 1.37320 Alpha virt. eigenvalues -- 1.37913 1.38296 1.38695 1.39897 1.40495 Alpha virt. eigenvalues -- 1.41544 1.42576 1.42964 1.43597 1.44832 Alpha virt. eigenvalues -- 1.45680 1.46554 1.47341 1.48145 1.49055 Alpha virt. eigenvalues -- 1.50528 1.51064 1.52486 1.52595 1.54401 Alpha virt. eigenvalues -- 1.55626 1.57196 1.58734 1.61651 1.62465 Alpha virt. eigenvalues -- 1.63798 1.65102 1.66975 1.67712 1.69676 Alpha virt. eigenvalues -- 1.71075 1.72006 1.73725 1.74194 1.74659 Alpha virt. eigenvalues -- 1.75430 1.75783 1.76879 1.76972 1.78419 Alpha virt. eigenvalues -- 1.79150 1.79817 1.80099 1.80693 1.81053 Alpha virt. eigenvalues -- 1.81367 1.82207 1.83844 1.84182 1.84887 Alpha virt. eigenvalues -- 1.85888 1.87072 1.88133 1.88788 1.89712 Alpha virt. eigenvalues -- 1.90566 1.91016 1.91179 1.92428 1.92514 Alpha virt. eigenvalues -- 1.92994 1.93365 1.93867 1.94599 1.95309 Alpha virt. eigenvalues -- 1.96152 1.96362 1.96921 1.97211 1.98812 Alpha virt. eigenvalues -- 1.99171 1.99997 2.02000 2.02531 2.03935 Alpha virt. eigenvalues -- 2.04517 2.05095 2.05485 2.06167 2.07069 Alpha virt. eigenvalues -- 2.07241 2.08656 2.09659 2.10326 2.11102 Alpha virt. eigenvalues -- 2.11354 2.12030 2.13394 2.14292 2.14848 Alpha virt. eigenvalues -- 2.16103 2.16874 2.18451 2.19802 2.21134 Alpha virt. eigenvalues -- 2.21822 2.22996 2.23578 2.24765 2.24906 Alpha virt. eigenvalues -- 2.26044 2.26343 2.26883 2.27151 2.29112 Alpha virt. eigenvalues -- 2.29229 2.29922 2.30234 2.30924 2.32024 Alpha virt. eigenvalues -- 2.33536 2.34178 2.34986 2.36158 2.37085 Alpha virt. eigenvalues -- 2.37636 2.38853 2.39617 2.40005 2.40310 Alpha virt. eigenvalues -- 2.41036 2.43080 2.44532 2.44966 2.45914 Alpha virt. eigenvalues -- 2.46999 2.47862 2.48147 2.49053 2.49297 Alpha virt. eigenvalues -- 2.49614 2.51533 2.52367 2.53218 2.54871 Alpha virt. eigenvalues -- 2.55976 2.56251 2.57023 2.57507 2.57833 Alpha virt. eigenvalues -- 2.58056 2.58847 2.59212 2.60078 2.60424 Alpha virt. eigenvalues -- 2.60884 2.62995 2.64006 2.64766 2.65153 Alpha virt. eigenvalues -- 2.66740 2.67441 2.67942 2.68101 2.69174 Alpha virt. eigenvalues -- 2.70682 2.71925 2.74189 2.74635 2.75145 Alpha virt. eigenvalues -- 2.76078 2.77573 2.78263 2.79228 2.81306 Alpha virt. eigenvalues -- 2.81924 2.83067 2.83150 2.85803 2.87808 Alpha virt. eigenvalues -- 2.88750 2.90297 2.90464 2.92453 2.93211 Alpha virt. eigenvalues -- 2.94982 2.96855 2.99966 3.02759 3.03970 Alpha virt. eigenvalues -- 3.05046 3.05419 3.07256 3.09006 3.11517 Alpha virt. eigenvalues -- 3.12393 3.17029 3.17651 3.18706 3.18890 Alpha virt. eigenvalues -- 3.22712 3.24769 3.25448 3.29729 3.30918 Alpha virt. eigenvalues -- 3.34354 3.35354 3.37993 3.39363 3.44451 Alpha virt. eigenvalues -- 3.45630 3.46412 3.46803 3.48553 3.50886 Alpha virt. eigenvalues -- 3.53075 3.54608 3.55634 3.76670 3.77451 Alpha virt. eigenvalues -- 3.82290 3.94603 4.00715 4.04185 4.04724 Alpha virt. eigenvalues -- 4.06882 4.08519 4.12138 4.12998 4.14058 Alpha virt. eigenvalues -- 4.14659 4.17349 4.20250 4.26501 4.29913 Alpha virt. eigenvalues -- 4.33336 4.35644 4.39370 4.41268 4.41448 Alpha virt. eigenvalues -- 4.42429 4.46274 4.50722 4.56532 4.62199 Alpha virt. eigenvalues -- 4.62485 4.73448 4.83827 4.89262 5.26848 Alpha virt. eigenvalues -- 5.63329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.400115 -0.000074 -0.000000 -0.000016 0.000016 -0.083665 2 F -0.000074 9.103679 -0.000001 0.000014 -0.000343 -0.000000 3 F -0.000000 -0.000001 9.083599 0.000000 -0.000000 -0.000000 4 O -0.000016 0.000014 0.000000 8.228276 -0.005138 0.003532 5 N 0.000016 -0.000343 -0.000000 -0.005138 6.704964 0.000010 6 N -0.083665 -0.000000 -0.000000 0.003532 0.000010 6.910524 7 N -0.000001 -0.000002 -0.000000 -0.018058 0.259700 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.073964 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001424 0.000999 0.000000 0.219827 -0.034396 -0.003089 11 C -0.060924 -0.006881 -0.000000 -0.059619 0.003331 -0.059369 12 C 0.002222 -0.004322 -0.000000 -0.040984 0.238964 -0.003517 13 C -0.000146 -0.057845 0.000031 -0.050779 -0.006447 0.000056 14 C 0.003013 0.000088 -0.000000 -0.003394 -0.000069 -0.006570 15 C 0.281545 0.000005 0.000000 -0.003140 0.000293 0.437018 16 C -0.000073 0.270757 0.003297 0.002992 -0.000397 -0.000000 17 C 0.000004 0.002882 0.003100 -0.007159 0.001079 0.000001 18 C -0.076874 0.000000 -0.000000 0.000306 -0.000004 0.406079 19 C -0.000001 -0.037213 -0.037812 -0.000054 -0.000040 0.000000 20 C -0.000000 -0.000005 -0.041434 0.000907 -0.000001 0.000000 21 C -0.000001 -0.000010 0.000000 -0.000209 0.387184 -0.000000 22 C 0.307788 0.000000 0.000000 -0.000009 -0.000000 -0.108183 23 C -0.000000 0.002467 0.290394 -0.000013 0.000011 0.000000 24 C 0.004167 0.000000 0.000000 0.000013 -0.000000 -0.062640 25 C 0.000000 -0.000000 0.000000 0.000280 -0.100230 -0.000000 26 C 0.000292 0.000000 0.000000 0.000000 0.000000 0.005114 27 C 0.000140 -0.000000 0.000000 -0.000059 0.000000 -0.010308 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000108 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000793 30 C -0.000001 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 -0.001199 0.015209 0.000000 0.003259 -0.000007 0.003978 33 H -0.000996 0.000144 0.000000 -0.000397 -0.036467 0.002546 34 H 0.001364 0.013718 0.000000 0.003461 -0.032915 0.000144 35 H 0.000256 -0.000002 -0.000000 0.007872 -0.000001 0.007083 36 H -0.000199 0.000006 0.000000 -0.000312 -0.000001 0.000278 37 H 0.001351 -0.000000 0.000000 0.000202 0.000001 -0.000343 38 H 0.000014 0.000002 0.000000 0.280937 -0.008301 0.000029 39 H 0.000000 -0.000020 -0.000022 0.021483 0.000054 -0.000000 40 H 0.000000 -0.000471 -0.001774 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001113 0.000003 -0.000001 0.000000 42 H -0.000000 0.000212 0.000000 0.000002 -0.042800 -0.000000 43 H -0.031187 0.000000 -0.000000 -0.000000 0.000000 0.004527 44 H 0.000000 -0.000000 0.000000 0.000004 0.005221 -0.000000 45 H -0.000025 0.000000 0.000000 0.000000 -0.000000 -0.000010 46 H 0.000145 -0.000000 -0.000000 0.000266 -0.000000 0.018698 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 -0.001424 -0.060924 0.002222 2 F -0.000002 0.000001 0.000000 0.000999 -0.006881 -0.004322 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018058 -0.000016 -0.000000 0.219827 -0.059619 -0.040984 5 N 0.259700 -0.073964 0.000000 -0.034396 0.003331 0.238964 6 N 0.000003 0.000000 -0.000000 -0.003089 -0.059369 -0.003517 7 N 6.828500 -0.060216 0.000000 -0.000347 -0.000025 -0.053510 8 N -0.060216 6.739855 0.000000 -0.000169 0.000001 0.005100 9 N 0.000000 0.000000 6.729168 -0.000000 0.000000 0.000000 10 C -0.000347 -0.000169 -0.000000 4.918094 0.344174 0.331107 11 C -0.000025 0.000001 0.000000 0.344174 5.088132 -0.046973 12 C -0.053510 0.005100 0.000000 0.331107 -0.046973 5.018689 13 C -0.000896 -0.000299 -0.000000 0.276147 -0.058520 -0.061506 14 C -0.000001 -0.000000 -0.000000 -0.037882 0.360789 0.004791 15 C -0.000016 -0.000000 0.000000 -0.033358 0.321043 -0.008116 16 C -0.000029 -0.000031 0.000000 -0.051485 -0.000542 -0.004736 17 C 0.000639 -0.000074 -0.000000 -0.040537 -0.002832 0.003352 18 C 0.000000 -0.000000 -0.000000 0.000236 0.004091 -0.000108 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-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 -0.000133 -0.000000 -0.000000 0.000000 0.000000 43 H 0.512922 -0.000000 0.002209 -0.000011 -0.000001 0.000000 44 H -0.000000 0.540368 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002209 -0.000000 0.592029 -0.000146 -0.005229 0.000016 46 H -0.000011 -0.000000 -0.000146 0.571287 0.000015 -0.005145 47 H -0.000001 0.000000 -0.005229 0.000015 0.573815 -0.000148 48 H 0.000000 0.000000 0.000016 -0.005145 -0.000148 0.574278 Mulliken charges: 1 1 S 0.254358 2 F -0.302993 3 F -0.298265 4 O -0.584279 5 N -0.259306 6 N -0.462597 7 N -0.322482 8 N -0.491333 9 N -0.524392 10 C 0.247112 11 C -0.098602 12 C -0.071151 13 C 0.030774 14 C -0.312369 15 C 0.064668 16 C 0.316787 17 C -0.128578 18 C 0.257549 19 C -0.193055 20 C -0.143068 21 C 0.284427 22 C -0.340239 23 C 0.356613 24 C 0.095978 25 C 0.231375 26 C -0.134273 27 C -0.123832 28 C -0.092557 29 C -0.086608 30 C 0.094060 31 C 0.250907 32 H 0.123759 33 H 0.164627 34 H 0.150739 35 H 0.137607 36 H 0.116101 37 H 0.114851 38 H 0.334504 39 H 0.122717 40 H 0.134878 41 H 0.123007 42 H 0.161792 43 H 0.162001 44 H 0.139986 45 H 0.114121 46 H 0.127564 47 H 0.128698 48 H 0.128419 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.254358 2 F -0.302993 3 F -0.298265 4 O -0.249775 5 N -0.259306 6 N -0.462597 7 N -0.322482 8 N -0.491333 9 N -0.524392 10 C 0.247112 11 C 0.025156 12 C 0.244215 13 C 0.030774 14 C 0.056189 15 C 0.064668 16 C 0.316787 17 C -0.005862 18 C 0.257549 19 C -0.058177 20 C -0.020061 21 C 0.446219 22 C -0.178238 23 C 0.356613 24 C 0.095978 25 C 0.371361 26 C -0.020152 27 C 0.003732 28 C 0.036141 29 C 0.041811 30 C 0.094060 31 C 0.250907 APT charges: 1 1 S -0.229024 2 F -0.631785 3 F -0.684118 4 O -0.861832 5 N -0.331828 6 N -0.645568 7 N -0.411681 8 N -0.607936 9 N -0.593515 10 C 0.684289 11 C 0.071116 12 C 0.310451 13 C -0.251326 14 C 0.014900 15 C 0.487800 16 C 0.689654 17 C 0.044477 18 C 0.099626 19 C -0.248968 20 C -0.188206 21 C 0.397473 22 C -0.023432 23 C 0.807101 24 C 0.384782 25 C 0.320473 26 C -0.208576 27 C -0.232871 28 C 0.089459 29 C 0.121982 30 C -0.167108 31 C 0.492110 32 H -0.000770 33 H -0.022914 34 H 0.051099 35 H 0.028569 36 H -0.015325 37 H -0.021909 38 H 0.483961 39 H 0.103120 40 H 0.095536 41 H 0.062907 42 H 0.106164 43 H 0.111783 44 H 0.071420 45 H 0.049289 46 H 0.097396 47 H 0.051275 48 H 0.050482 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.229024 2 F -0.631785 3 F -0.684118 4 O -0.377871 5 N -0.331828 6 N -0.645568 7 N -0.411681 8 N -0.607936 9 N -0.593515 10 C 0.684289 11 C 0.070346 12 C 0.338635 13 C -0.251326 14 C 0.006235 15 C 0.487800 16 C 0.689654 17 C 0.147597 18 C 0.099626 19 C -0.153432 20 C -0.125299 21 C 0.503637 22 C 0.088351 23 C 0.807101 24 C 0.384782 25 C 0.391893 26 C -0.159287 27 C -0.135475 28 C 0.140734 29 C 0.172464 30 C -0.167108 31 C 0.492110 Electronic spatial extent (au): = 17568.8310 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2198 Y= -3.2477 Z= 5.0147 Tot= 7.9336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.2183 YY= -190.4542 ZZ= -167.6732 XY= -5.9730 XZ= 25.0533 YZ= -5.4432 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4364 YY= 12.3276 ZZ= 35.1087 XY= -5.9730 XZ= 25.0533 YZ= -5.4432 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -611.4561 YYY= 8.4187 ZZZ= -40.1729 XYY= 12.5189 XXY= -141.6361 XXZ= 218.8018 XZZ= -28.0495 YZZ= 15.9876 YYZ= -36.9055 XYZ= 24.5361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25693.9369 YYYY= -3113.0266 ZZZZ= -1958.6845 XXXY= -787.9930 XXXZ= 1601.8394 YYYX= 348.1430 YYYZ= 46.5307 ZZZX= 17.7515 ZZZY= 159.2411 XXYY= -3929.5894 XXZZ= -3410.9292 YYZZ= -831.0047 XXYZ= 104.5011 YYXZ= 55.7832 ZZXY= -54.5634 N-N= 3.076047309292D+03 E-N=-1.035298554057D+04 KE= 1.781556407523D+03 Exact polarizability: 486.369 47.192 229.934 -36.346 -62.189 351.403 Approx polarizability: 569.996 58.618 283.165 -56.297 -91.790 493.471 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 --- -3.8697 -1.1441 -0.0019 -0.0011 -0.0006 6.5610 Low frequencies --- 10.9437 16.7640 22.3665 Diagonal vibrational polarizability: 63.4193882 186.5148090 69.9788110 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 -- 10.9276 16.7385 22.3222 Red. masses -- 8.4931 3.9635 7.7134 Frc consts -- 0.0006 0.0007 0.0023 IR Inten -- 0.5567 0.0622 0.3797 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.16 -0.04 -0.01 -0.04 -0.04 -0.03 0.04 -0.10 2 9 0.03 0.07 0.05 0.02 -0.01 0.00 0.10 0.01 0.02 3 9 -0.06 0.09 0.14 -0.03 0.04 0.06 -0.06 -0.07 0.20 4 8 -0.01 -0.11 -0.08 -0.01 -0.01 -0.03 -0.07 0.05 -0.11 5 7 0.10 -0.01 -0.10 0.02 -0.01 -0.01 -0.03 0.02 -0.05 6 7 -0.02 -0.04 -0.00 -0.00 -0.01 -0.02 0.03 0.05 -0.07 7 7 0.10 -0.05 -0.13 0.01 -0.01 -0.01 -0.13 0.02 -0.07 8 7 0.16 0.04 -0.13 0.04 -0.00 0.02 -0.10 -0.03 0.02 9 7 -0.08 0.24 0.11 0.01 0.03 0.04 0.16 -0.12 0.18 10 6 0.01 -0.05 -0.04 0.00 -0.01 -0.02 -0.01 0.04 -0.08 11 6 -0.02 -0.06 -0.02 -0.00 -0.02 -0.04 0.02 0.04 -0.12 12 6 0.07 -0.02 -0.08 0.02 -0.02 -0.02 0.02 0.04 -0.09 13 6 -0.01 -0.02 0.01 -0.01 0.00 -0.00 -0.03 0.01 -0.01 14 6 -0.04 -0.08 0.00 -0.00 -0.00 -0.05 0.05 0.08 -0.15 15 6 -0.02 -0.08 -0.02 -0.00 -0.02 -0.03 0.01 0.05 -0.10 16 6 0.00 0.05 0.05 0.01 0.00 0.01 0.03 -0.00 0.04 17 6 -0.04 -0.04 0.02 -0.02 0.01 0.01 -0.10 -0.01 0.01 18 6 -0.02 -0.07 -0.01 -0.01 -0.01 -0.01 0.01 0.03 -0.04 19 6 -0.01 0.08 0.10 -0.00 0.01 0.03 0.02 -0.03 0.11 20 6 -0.05 -0.01 0.06 -0.03 0.02 0.03 -0.11 -0.04 0.09 21 6 0.14 0.05 -0.10 0.04 -0.01 0.01 -0.02 -0.01 0.01 22 6 -0.01 -0.13 -0.02 -0.02 -0.03 -0.02 -0.03 0.03 -0.05 23 6 -0.04 0.05 0.10 -0.02 0.03 0.04 -0.05 -0.05 0.13 24 6 -0.03 -0.01 0.01 -0.01 0.01 0.00 0.04 0.01 -0.00 25 6 0.14 -0.02 -0.14 0.02 -0.00 0.01 -0.16 -0.01 -0.03 26 6 -0.02 -0.08 -0.01 -0.05 0.23 0.08 0.02 -0.08 0.02 27 6 -0.05 0.11 0.06 0.04 -0.20 -0.06 0.08 0.07 0.02 28 6 -0.03 -0.02 0.02 -0.05 0.23 0.09 0.05 -0.11 0.06 29 6 -0.07 0.18 0.08 0.05 -0.20 -0.06 0.11 0.04 0.06 30 6 -0.05 0.11 0.06 0.00 0.02 0.02 0.10 -0.05 0.09 31 6 -0.07 0.19 0.08 0.00 0.02 0.03 0.13 -0.09 0.13 32 1 -0.03 -0.03 -0.01 -0.00 -0.02 -0.05 0.03 0.01 -0.14 33 1 0.08 -0.05 -0.11 0.02 -0.02 -0.04 0.03 0.07 -0.15 34 1 0.08 0.03 -0.05 0.03 -0.02 -0.02 0.09 0.03 -0.06 35 1 -0.03 -0.11 -0.00 0.00 0.01 -0.04 0.05 0.11 -0.13 36 1 -0.05 -0.06 -0.00 -0.00 0.01 -0.06 0.06 0.09 -0.17 37 1 -0.07 -0.09 0.02 -0.01 -0.01 -0.06 0.05 0.08 -0.18 38 1 0.02 -0.10 -0.10 -0.01 -0.01 -0.02 -0.11 0.05 -0.11 39 1 -0.05 -0.09 -0.01 -0.03 0.01 -0.00 -0.14 0.00 -0.02 40 1 0.00 0.13 0.13 0.01 0.01 0.04 0.07 -0.04 0.15 41 1 -0.08 -0.03 0.07 -0.05 0.03 0.03 -0.17 -0.05 0.10 42 1 0.15 0.09 -0.08 0.05 -0.01 0.01 0.05 -0.02 0.03 43 1 -0.01 -0.16 -0.03 -0.02 -0.05 -0.02 -0.05 0.02 -0.04 44 1 0.15 -0.05 -0.17 0.02 0.00 0.01 -0.24 -0.01 -0.03 45 1 -0.00 -0.18 -0.04 -0.09 0.42 0.15 -0.02 -0.13 0.00 46 1 -0.06 0.16 0.07 0.08 -0.37 -0.13 0.10 0.13 -0.00 47 1 -0.02 -0.07 0.00 -0.09 0.41 0.16 0.04 -0.18 0.08 48 1 -0.08 0.28 0.11 0.08 -0.37 -0.11 0.15 0.08 0.08 4 5 6 A A A Frequencies -- 36.8321 40.8650 48.1664 Red. masses -- 9.5060 7.5848 7.4292 Frc consts -- 0.0076 0.0075 0.0102 IR Inten -- 0.1564 1.6292 0.3242 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.02 0.04 0.04 -0.15 -0.02 -0.07 0.21 0.03 2 9 0.02 -0.04 -0.01 -0.05 0.33 0.06 -0.02 0.10 -0.01 3 9 -0.03 0.38 0.04 0.07 -0.10 -0.07 -0.01 0.06 -0.02 4 8 0.06 -0.06 0.01 0.03 0.04 0.00 0.02 -0.08 -0.05 5 7 -0.05 -0.08 -0.02 -0.02 0.04 0.02 0.04 -0.08 0.02 6 7 0.04 -0.04 0.02 -0.00 0.04 0.02 0.01 -0.14 -0.06 7 7 -0.12 -0.09 -0.04 -0.17 0.01 -0.05 -0.11 -0.10 -0.04 8 7 -0.26 -0.24 -0.11 -0.11 -0.02 0.08 0.15 0.00 0.24 9 7 0.01 0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.10 0.05 10 6 0.05 -0.06 0.01 0.02 0.06 0.01 0.02 -0.07 -0.05 11 6 0.04 -0.05 0.03 -0.01 0.05 0.03 0.00 -0.08 -0.05 12 6 0.02 -0.04 -0.00 0.05 0.07 -0.01 0.06 -0.08 -0.05 13 6 0.05 -0.03 -0.00 0.03 0.06 0.00 0.01 -0.04 -0.04 14 6 0.04 -0.07 0.05 -0.03 0.02 0.05 0.01 -0.08 -0.04 15 6 0.04 -0.03 0.03 0.01 0.01 0.02 -0.01 -0.05 -0.04 16 6 0.02 0.02 -0.00 -0.01 0.17 0.02 -0.01 0.04 -0.02 17 6 0.05 0.04 0.01 0.07 -0.11 -0.04 0.03 -0.11 -0.06 18 6 0.04 -0.01 0.02 0.02 -0.06 -0.00 -0.02 -0.00 -0.02 19 6 -0.00 0.15 0.01 0.01 0.13 0.00 -0.02 0.08 -0.01 20 6 0.02 0.16 0.02 0.09 -0.16 -0.06 0.02 -0.08 -0.05 21 6 -0.14 -0.17 -0.06 0.01 0.02 0.09 0.20 -0.01 0.19 22 6 0.05 0.02 0.03 0.05 -0.18 -0.03 -0.06 0.20 0.03 23 6 -0.00 0.23 0.02 0.05 -0.04 -0.04 -0.00 0.02 -0.03 24 6 0.04 -0.01 0.01 0.02 -0.04 -0.00 -0.01 -0.04 -0.03 25 6 -0.24 -0.18 -0.09 -0.22 -0.03 -0.00 -0.04 -0.05 0.10 26 6 0.04 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.05 -0.02 27 6 0.03 -0.01 0.01 0.01 -0.06 -0.01 -0.01 -0.03 -0.02 28 6 0.04 0.00 -0.01 0.01 0.01 -0.00 -0.02 -0.03 -0.01 29 6 0.02 0.00 -0.00 0.00 -0.04 -0.01 -0.01 -0.01 -0.01 30 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 31 6 0.02 0.03 -0.01 -0.01 0.02 -0.01 -0.02 0.05 0.03 32 1 0.04 -0.03 0.04 -0.02 0.09 0.04 -0.01 -0.07 -0.05 33 1 0.02 0.02 -0.03 0.05 0.11 -0.08 0.07 -0.07 -0.11 34 1 0.06 -0.04 0.01 0.12 0.07 0.02 0.12 -0.09 -0.02 35 1 0.04 -0.08 0.04 -0.03 -0.01 0.04 0.02 -0.09 -0.04 36 1 0.04 -0.07 0.05 -0.04 0.03 0.06 0.01 -0.07 -0.05 37 1 0.04 -0.06 0.06 -0.05 0.02 0.07 -0.01 -0.08 -0.04 38 1 0.03 -0.07 -0.02 -0.04 0.02 -0.05 -0.04 -0.09 -0.08 39 1 0.06 0.00 0.00 0.10 -0.20 -0.06 0.04 -0.18 -0.07 40 1 -0.02 0.19 0.01 -0.02 0.23 0.02 -0.03 0.16 0.01 41 1 0.02 0.22 0.03 0.12 -0.29 -0.10 0.03 -0.13 -0.06 42 1 -0.12 -0.19 -0.05 0.13 0.04 0.15 0.34 0.02 0.27 43 1 0.05 0.05 0.03 0.07 -0.28 -0.06 -0.10 0.35 0.07 44 1 -0.32 -0.21 -0.12 -0.34 -0.06 -0.03 -0.13 -0.06 0.09 45 1 0.05 -0.01 -0.00 0.02 0.02 0.01 -0.02 -0.08 -0.03 46 1 0.02 -0.01 0.01 0.01 -0.09 -0.01 -0.00 -0.03 -0.03 47 1 0.04 0.01 -0.02 0.00 0.04 0.00 -0.02 -0.03 -0.00 48 1 0.01 0.01 0.00 -0.00 -0.06 -0.02 -0.00 0.01 -0.00 7 8 9 A A A Frequencies -- 56.0627 67.4301 71.5708 Red. masses -- 8.9837 6.2676 7.2620 Frc consts -- 0.0166 0.0168 0.0219 IR Inten -- 1.2224 0.3260 0.5920 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.13 0.01 -0.04 0.03 -0.03 0.12 -0.02 -0.04 2 9 -0.01 0.01 0.03 -0.02 0.19 0.05 -0.17 0.01 0.03 3 9 0.02 -0.08 -0.00 0.00 -0.01 0.03 -0.09 0.10 -0.06 4 8 -0.01 0.05 0.05 -0.00 -0.00 -0.01 -0.07 -0.06 0.05 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 0.07 -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 -0.11 -0.10 -0.17 -0.06 0.07 0.07 0.01 9 7 -0.01 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 -0.02 -0.01 -0.07 -0.06 0.05 11 6 -0.02 0.04 0.03 -0.00 -0.04 -0.06 -0.02 -0.02 0.08 12 6 -0.03 0.05 0.05 0.05 -0.06 0.01 -0.12 -0.05 0.05 13 6 -0.02 0.05 0.04 0.01 -0.00 0.00 -0.07 -0.09 0.03 14 6 -0.09 0.03 0.04 0.00 -0.01 -0.09 -0.09 -0.10 0.14 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 0.10 0.03 -0.12 -0.01 0.01 17 6 -0.01 0.06 0.04 0.02 -0.11 -0.02 -0.03 -0.13 0.00 18 6 0.04 -0.15 -0.09 -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 -0.12 -0.01 -0.03 -0.08 -0.03 21 6 -0.13 -0.00 -0.09 -0.14 -0.20 -0.10 -0.02 0.04 0.01 22 6 0.03 -0.02 -0.05 -0.05 0.08 -0.01 0.09 0.01 -0.11 23 6 0.00 -0.03 0.01 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 -0.02 0.14 0.01 0.11 0.07 0.02 0.02 26 6 0.04 -0.20 -0.08 -0.03 0.04 0.00 0.01 0.05 -0.06 27 6 0.08 -0.24 -0.11 -0.02 0.06 -0.00 0.09 0.07 -0.09 28 6 0.03 -0.11 -0.03 -0.03 0.03 0.01 0.04 0.03 -0.01 29 6 0.07 -0.16 -0.06 -0.01 0.05 0.00 0.12 0.06 -0.05 30 6 0.04 -0.06 -0.01 -0.02 0.02 0.00 0.10 0.03 -0.01 31 6 0.01 0.16 0.09 0.00 -0.03 0.00 0.15 -0.01 0.07 32 1 -0.01 0.06 0.06 -0.01 -0.06 -0.07 0.04 0.01 0.15 33 1 -0.03 0.05 0.07 0.06 -0.07 -0.01 -0.12 -0.07 0.10 34 1 -0.05 0.05 0.04 0.07 -0.07 0.01 -0.17 -0.04 0.03 35 1 -0.12 0.01 0.00 0.01 0.02 -0.07 -0.17 -0.13 0.06 36 1 -0.11 0.03 0.08 0.01 0.01 -0.10 -0.12 -0.17 0.24 37 1 -0.08 0.03 0.03 -0.00 -0.02 -0.12 -0.02 -0.06 0.18 38 1 0.03 0.06 0.07 0.08 0.02 0.05 -0.07 -0.06 0.05 39 1 -0.02 0.08 0.05 0.04 -0.18 -0.04 0.01 -0.19 0.01 40 1 0.01 -0.06 0.01 -0.03 0.19 0.07 -0.16 0.12 -0.02 41 1 -0.00 0.02 0.03 0.03 -0.20 -0.03 0.01 -0.11 -0.05 42 1 -0.22 -0.04 -0.14 -0.31 -0.33 -0.23 -0.06 0.07 0.01 43 1 0.03 0.01 -0.05 -0.06 0.14 0.01 0.13 -0.01 -0.14 44 1 0.08 0.06 -0.00 0.24 0.09 0.19 0.14 0.02 0.02 45 1 0.03 -0.21 -0.08 -0.04 0.03 -0.00 -0.03 0.05 -0.06 46 1 0.09 -0.28 -0.14 -0.02 0.07 -0.01 0.11 0.09 -0.13 47 1 0.01 -0.06 0.00 -0.03 0.01 0.01 0.01 0.02 0.03 48 1 0.08 -0.14 -0.06 -0.00 0.05 0.00 0.16 0.06 -0.05 10 11 12 A A A Frequencies -- 95.5497 122.9222 137.8389 Red. masses -- 5.7677 4.2253 7.9100 Frc consts -- 0.0310 0.0376 0.0885 IR Inten -- 2.9705 3.4837 6.5572 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.01 -0.00 0.02 0.01 -0.04 0.05 2 9 -0.02 -0.01 -0.02 0.09 -0.02 -0.07 0.12 -0.05 -0.02 3 9 -0.09 0.13 0.05 -0.01 -0.00 0.05 0.05 0.10 0.06 4 8 -0.06 0.03 -0.04 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 -0.04 0.01 -0.01 6 7 0.05 0.07 0.07 -0.02 0.03 0.02 -0.09 0.08 0.06 7 7 -0.01 0.06 0.02 0.00 0.15 0.02 -0.02 0.00 -0.00 8 7 0.03 0.09 0.04 -0.04 -0.01 0.12 0.00 0.04 -0.00 9 7 -0.09 0.13 -0.13 0.00 -0.00 0.03 0.09 -0.01 0.39 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.03 0.01 0.01 11 6 0.06 0.03 -0.04 -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 -0.03 0.01 0.02 13 6 -0.02 -0.11 -0.05 0.02 -0.00 -0.08 0.07 -0.04 -0.02 14 6 0.21 0.08 -0.07 -0.09 -0.17 0.21 0.15 0.08 -0.05 15 6 0.03 0.07 0.04 -0.01 0.03 0.03 -0.05 0.01 0.08 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 0.01 -0.06 0.09 -0.11 -0.03 18 6 0.05 -0.01 0.08 -0.00 0.00 0.01 -0.07 0.08 0.01 19 6 -0.05 0.04 0.01 0.05 -0.02 -0.02 0.08 0.00 0.02 20 6 -0.04 -0.15 -0.04 -0.03 0.02 -0.02 0.08 -0.10 -0.02 21 6 -0.08 0.01 -0.03 -0.04 -0.08 -0.01 -0.03 0.03 -0.01 22 6 0.03 -0.06 0.06 0.01 -0.02 0.00 -0.01 0.03 0.01 23 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.08 -0.00 0.02 24 6 0.06 -0.05 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 0.02 -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 -0.11 -0.04 -0.16 29 6 0.02 -0.08 0.03 -0.01 -0.01 -0.00 -0.14 -0.06 -0.15 30 6 0.04 -0.05 0.01 -0.01 -0.01 -0.00 -0.14 -0.06 -0.16 31 6 -0.01 0.02 -0.05 -0.01 -0.00 0.01 -0.07 -0.03 0.00 32 1 0.05 -0.04 -0.09 -0.03 0.15 0.12 -0.04 -0.06 -0.06 33 1 -0.11 0.00 0.00 0.04 0.08 -0.20 -0.04 0.03 0.06 34 1 -0.13 -0.03 -0.06 0.12 0.04 -0.10 -0.06 0.01 0.01 35 1 0.24 0.15 -0.00 -0.11 -0.31 0.11 0.24 0.14 0.06 36 1 0.25 0.03 -0.15 -0.12 -0.21 0.28 0.20 0.10 -0.18 37 1 0.25 0.09 -0.07 -0.11 -0.12 0.35 0.12 0.06 -0.07 38 1 -0.08 0.03 -0.03 0.06 -0.07 -0.15 0.03 0.03 0.04 39 1 -0.01 -0.26 -0.09 -0.05 0.02 -0.08 0.09 -0.14 -0.04 40 1 -0.06 0.14 0.04 0.07 -0.04 0.00 0.07 0.05 0.03 41 1 -0.04 -0.20 -0.05 -0.07 0.03 -0.00 0.07 -0.14 -0.02 42 1 -0.14 -0.03 -0.07 -0.05 -0.20 -0.07 -0.04 0.04 -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 -0.00 0.24 0.23 0.02 0.03 -0.00 45 1 0.11 -0.04 0.05 -0.01 0.00 -0.00 -0.08 0.03 -0.11 46 1 0.02 -0.08 0.08 -0.01 -0.00 -0.00 -0.16 -0.00 -0.07 47 1 0.09 -0.04 -0.01 -0.01 -0.00 -0.00 -0.09 -0.05 -0.19 48 1 -0.01 -0.08 0.03 -0.01 -0.01 -0.01 -0.16 -0.08 -0.16 13 14 15 A A A Frequencies -- 144.8257 162.2169 185.3845 Red. masses -- 8.0348 6.3576 7.0100 Frc consts -- 0.0993 0.0986 0.1419 IR Inten -- 6.3761 3.2903 1.6590 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.02 0.05 0.05 0.11 -0.02 0.04 -0.01 2 9 -0.11 0.06 0.01 -0.09 0.06 0.01 -0.08 -0.20 0.03 3 9 -0.04 -0.11 -0.08 -0.05 -0.09 -0.05 -0.03 0.15 -0.06 4 8 -0.08 -0.07 -0.09 -0.06 -0.05 -0.07 -0.12 0.04 -0.06 5 7 0.14 -0.03 0.02 0.03 -0.00 -0.04 0.27 0.15 0.06 6 7 -0.05 0.26 0.09 0.04 -0.13 0.05 -0.01 0.04 -0.00 7 7 0.08 -0.04 0.00 0.01 0.04 -0.02 0.11 0.14 0.00 8 7 0.02 -0.14 0.01 -0.00 -0.03 0.03 -0.08 -0.11 -0.02 9 7 -0.02 0.21 0.08 0.12 -0.17 0.11 -0.01 -0.04 0.00 10 6 -0.02 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 0.07 0.01 11 6 0.01 0.00 0.00 0.03 -0.00 0.01 -0.01 0.08 0.02 12 6 0.11 -0.04 -0.04 0.04 0.00 -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 0.13 -0.01 0.02 0.21 0.06 -0.03 -0.05 0.07 0.03 15 6 -0.01 0.10 0.05 0.02 -0.00 0.09 -0.01 0.06 0.00 16 6 -0.08 0.04 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.09 0.13 0.04 -0.08 0.09 0.02 0.03 -0.15 0.03 18 6 -0.03 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 -0.07 -0.02 20 6 -0.08 0.14 0.02 -0.09 0.11 0.02 0.06 -0.20 -0.03 21 6 0.10 -0.10 0.02 0.02 -0.05 -0.01 0.16 -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 -0.01 -0.05 -0.03 24 6 -0.01 0.11 0.03 0.03 -0.11 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.10 -0.00 -0.01 0.03 0.03 -0.10 -0.02 -0.04 26 6 0.01 -0.00 -0.01 0.05 -0.00 -0.05 -0.01 -0.02 -0.00 27 6 0.01 -0.00 -0.01 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 28 6 0.04 -0.15 -0.06 -0.01 0.14 -0.06 -0.02 0.02 0.01 29 6 0.04 -0.15 -0.06 -0.08 0.10 -0.02 -0.02 0.02 0.01 30 6 0.05 -0.19 -0.07 -0.06 0.16 -0.05 -0.02 0.03 0.01 31 6 0.02 -0.04 -0.02 -0.02 0.06 -0.03 -0.02 0.01 0.01 32 1 0.00 -0.02 -0.01 -0.01 -0.05 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.09 -0.14 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 0.14 0.03 35 1 0.19 0.01 0.08 0.36 0.10 0.11 -0.08 0.07 -0.00 36 1 0.17 -0.03 -0.06 0.28 0.12 -0.22 -0.06 0.05 0.07 37 1 0.13 0.00 0.06 0.13 0.03 -0.02 -0.02 0.08 0.03 38 1 -0.01 -0.06 -0.06 -0.03 -0.05 -0.08 -0.10 0.05 -0.06 39 1 -0.09 0.18 0.05 -0.10 0.13 0.02 0.07 -0.20 0.05 40 1 -0.07 -0.06 -0.04 -0.06 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.08 0.19 0.02 -0.09 0.16 0.02 0.12 -0.26 -0.06 42 1 0.14 -0.12 0.04 0.03 -0.09 -0.03 0.25 -0.03 0.07 43 1 0.02 0.02 0.02 0.10 -0.14 0.01 0.01 -0.11 -0.03 44 1 -0.06 -0.11 -0.01 -0.03 0.06 0.06 -0.27 -0.06 -0.08 45 1 0.01 0.04 0.00 0.10 -0.03 -0.05 -0.01 -0.02 -0.00 46 1 -0.00 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.03 -0.00 47 1 0.05 -0.20 -0.08 0.01 0.20 -0.08 -0.02 0.03 0.01 48 1 0.04 -0.20 -0.08 -0.14 0.13 -0.02 -0.02 0.03 0.01 16 17 18 A A A Frequencies -- 199.6171 212.6543 225.1883 Red. masses -- 6.1212 4.1054 1.6343 Frc consts -- 0.1437 0.1094 0.0488 IR Inten -- 2.8510 4.0417 0.0623 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 -0.01 0.06 0.03 0.02 -0.03 0.03 -0.04 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 -0.12 0.02 0.01 -0.00 0.04 0.01 -0.02 4 8 -0.04 -0.12 -0.04 0.01 -0.04 0.01 -0.02 -0.01 -0.02 5 7 -0.08 0.02 -0.17 0.00 -0.01 -0.00 -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 -0.02 0.04 -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 -0.10 0.01 -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 -0.01 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 0.00 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 -0.00 0.01 0.01 -0.02 0.01 20 6 0.10 0.05 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 -0.12 -0.01 -0.05 -0.03 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 -0.13 -0.00 -0.03 -0.00 25 6 -0.03 0.17 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 0.13 -0.02 0.00 0.01 29 6 0.02 -0.02 -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 0.15 -0.03 0.02 0.01 31 6 0.01 -0.03 -0.00 -0.01 -0.01 0.13 -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 0.04 0.18 -0.17 0.01 0.00 -0.02 -0.00 0.02 -0.02 34 1 0.12 0.15 -0.03 0.02 0.01 0.01 0.02 -0.01 -0.01 35 1 0.12 0.01 -0.01 0.45 -0.05 0.24 -0.36 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 -0.19 -0.07 -0.17 -0.05 -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 0.13 0.00 0.19 0.02 0.01 0.01 0.04 0.02 0.05 40 1 -0.07 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.03 -0.00 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 0.04 0.11 -0.06 -0.17 -0.01 -0.10 -0.03 44 1 -0.01 0.27 0.16 0.00 0.00 0.01 0.04 0.01 0.02 45 1 -0.03 0.03 0.01 -0.25 -0.09 -0.04 -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 -- 237.4090 239.4971 276.1326 Red. masses -- 2.4780 6.6976 6.5028 Frc consts -- 0.0823 0.2263 0.2921 IR Inten -- 0.4311 0.7296 0.7431 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.04 0.08 0.02 -0.00 0.02 -0.09 -0.03 0.10 2 9 0.01 0.03 -0.05 0.06 -0.28 -0.07 0.07 0.00 -0.00 3 9 -0.05 0.00 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 -0.01 -0.01 -0.00 -0.02 -0.04 -0.08 -0.05 6 7 -0.02 -0.09 0.02 -0.01 0.00 0.01 -0.14 0.17 0.12 7 7 0.01 0.05 -0.01 -0.01 0.01 -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 -0.02 0.02 -0.02 -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 -0.04 -0.01 0.01 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 0.05 0.09 16 6 -0.01 -0.01 -0.05 -0.04 0.17 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 -0.01 -0.00 0.00 -0.00 -0.07 0.06 0.05 19 6 -0.00 -0.04 -0.03 -0.10 0.46 0.11 0.02 -0.02 0.01 20 6 -0.04 -0.01 -0.02 0.01 -0.05 -0.01 0.04 -0.03 -0.01 21 6 0.02 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.08 -0.02 22 6 0.04 0.07 0.01 0.01 0.00 -0.00 -0.07 0.00 0.05 23 6 -0.03 -0.02 -0.01 -0.03 0.15 0.04 0.04 -0.01 0.00 24 6 -0.02 0.03 -0.03 -0.00 -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 -0.11 -0.10 27 6 0.00 0.03 -0.03 -0.00 -0.00 -0.01 0.09 -0.11 -0.06 28 6 -0.02 -0.02 0.03 -0.01 -0.00 0.01 0.05 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 0.17 0.00 31 6 0.01 -0.02 0.03 -0.00 -0.00 0.01 0.12 0.16 -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 -0.03 -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 -0.25 -0.16 0.12 -0.09 -0.22 0.27 -0.07 36 1 -0.11 -0.25 0.24 -0.02 -0.15 0.12 -0.21 0.27 -0.05 37 1 0.43 0.19 -0.29 0.21 0.07 -0.07 -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 -0.02 0.03 -0.01 0.01 40 1 0.01 -0.04 -0.01 -0.12 0.52 0.13 0.01 -0.03 -0.00 41 1 -0.05 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 -0.01 -0.02 -0.10 -0.04 43 1 0.06 0.16 0.00 0.02 0.01 -0.01 -0.05 -0.08 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 -0.17 -0.12 46 1 0.02 0.05 -0.05 0.00 -0.00 -0.01 0.13 -0.15 -0.13 47 1 -0.03 -0.04 0.05 -0.01 -0.00 0.01 0.02 0.03 0.01 48 1 0.07 -0.00 0.00 0.01 0.00 0.00 0.06 0.02 -0.01 22 23 24 A A A Frequencies -- 282.7587 285.3646 299.1568 Red. masses -- 6.9585 4.8003 8.7499 Frc consts -- 0.3278 0.2303 0.4614 IR Inten -- 0.6215 0.4105 4.9132 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.08 -0.07 -0.13 -0.08 -0.04 -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 -0.02 -0.02 0.01 -0.02 -0.02 0.02 -0.11 -0.05 0.15 4 8 -0.01 0.07 -0.02 0.08 -0.02 0.08 0.43 -0.11 0.25 5 7 -0.00 0.01 0.01 0.06 0.11 0.05 0.05 -0.02 -0.15 6 7 0.07 0.11 -0.01 -0.05 -0.05 -0.01 0.02 0.13 -0.02 7 7 -0.00 0.00 0.00 0.01 0.11 0.02 -0.00 0.07 -0.12 8 7 -0.00 0.01 -0.01 -0.07 0.04 -0.02 0.02 -0.06 0.07 9 7 -0.08 -0.18 0.03 0.10 -0.01 -0.06 -0.02 -0.02 0.02 10 6 0.03 0.01 -0.02 -0.00 -0.02 0.03 0.08 -0.02 0.08 11 6 0.07 0.01 -0.03 -0.02 -0.07 -0.00 0.01 -0.00 0.05 12 6 -0.00 -0.00 0.00 -0.01 0.03 0.04 0.01 0.01 0.01 13 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.04 0.02 -0.02 14 6 -0.05 -0.04 -0.00 0.22 -0.15 0.07 -0.04 0.11 -0.04 15 6 0.09 -0.01 -0.05 -0.04 -0.06 -0.01 0.02 0.09 -0.04 16 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 -0.05 17 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.03 0.16 0.04 -0.06 0.03 0.02 0.01 0.02 -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 0.01 0.00 0.02 0.09 0.02 0.07 -0.11 -0.06 22 6 0.03 0.31 0.07 -0.13 0.11 0.04 0.00 -0.08 -0.04 23 6 -0.02 0.00 -0.00 -0.02 0.00 0.00 -0.07 -0.02 -0.02 24 6 0.05 -0.10 -0.00 -0.01 -0.03 -0.02 0.02 -0.01 0.02 25 6 -0.00 0.00 -0.01 -0.07 0.05 -0.02 -0.03 0.06 0.04 26 6 0.04 -0.22 -0.01 0.02 -0.04 -0.06 0.02 -0.01 0.02 27 6 -0.02 -0.21 -0.03 0.05 -0.04 -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 -0.09 -0.03 0.01 0.06 0.01 -0.01 -0.03 -0.01 0.00 30 6 -0.14 0.18 0.09 0.07 0.09 -0.01 -0.03 0.00 0.00 31 6 -0.16 0.15 0.09 0.09 0.08 -0.02 -0.04 0.00 0.00 32 1 0.09 0.04 0.01 -0.03 -0.10 -0.03 0.06 -0.05 0.07 33 1 -0.01 -0.00 0.03 -0.01 -0.03 0.07 0.00 -0.02 0.11 34 1 -0.02 -0.02 -0.01 -0.06 0.07 0.03 -0.11 0.11 -0.01 35 1 -0.01 -0.15 -0.03 0.20 -0.09 0.08 -0.02 0.17 0.01 36 1 -0.07 0.07 0.01 0.29 -0.43 0.01 -0.05 0.23 -0.06 37 1 -0.17 -0.08 0.02 0.42 -0.02 0.21 -0.10 0.05 -0.15 38 1 -0.04 0.07 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 -0.05 -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 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.04 42 1 -0.00 0.02 0.00 0.04 0.10 0.04 0.13 -0.23 -0.08 43 1 0.02 0.42 0.09 -0.18 0.18 0.08 0.00 -0.19 -0.05 44 1 -0.00 -0.01 -0.01 -0.13 0.01 -0.05 -0.08 0.14 0.12 45 1 0.05 -0.36 -0.06 0.05 -0.09 -0.07 0.02 0.00 0.02 46 1 -0.04 -0.33 -0.00 0.08 -0.06 -0.08 -0.03 -0.03 0.04 47 1 -0.00 0.03 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 48 1 -0.07 -0.04 0.01 0.04 0.01 -0.02 -0.04 -0.00 0.00 25 26 27 A A A Frequencies -- 318.9417 339.0437 354.6424 Red. masses -- 7.8471 6.9282 4.3408 Frc consts -- 0.4703 0.4692 0.3217 IR Inten -- 2.3797 10.4895 3.8599 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.10 -0.00 0.00 -0.01 -0.01 -0.03 -0.04 2 9 -0.25 -0.08 0.09 0.23 0.08 -0.04 0.06 -0.03 -0.04 3 9 0.01 -0.02 0.15 -0.02 0.02 -0.21 -0.09 0.08 -0.09 4 8 -0.00 0.40 -0.05 -0.05 0.23 0.22 0.07 0.01 0.03 5 7 -0.03 -0.11 -0.12 0.09 -0.03 -0.19 -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 0.02 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 -0.08 -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 0.19 0.06 14 6 0.01 -0.08 0.05 0.00 -0.04 0.03 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 -0.06 0.09 0.05 18 6 -0.03 -0.02 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 -0.02 -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 -0.01 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 -0.03 0.05 0.01 0.07 -0.03 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 0.07 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 -0.01 0.09 -0.08 -0.20 0.18 0.17 0.29 -0.31 34 1 -0.10 -0.09 -0.11 -0.29 0.14 0.02 0.47 0.07 0.12 35 1 -0.02 -0.20 -0.03 0.06 -0.10 0.05 0.08 0.06 0.09 36 1 -0.00 -0.18 0.11 0.02 0.00 -0.02 0.11 -0.07 0.04 37 1 0.05 -0.02 0.19 -0.06 -0.06 0.07 0.15 0.08 0.13 38 1 -0.12 0.40 0.14 -0.24 0.19 0.23 0.09 0.02 0.00 39 1 0.03 0.05 0.03 -0.06 -0.02 0.01 -0.10 0.12 0.03 40 1 0.05 0.03 -0.05 -0.07 -0.00 0.12 -0.00 -0.08 0.05 41 1 0.07 -0.03 -0.05 -0.10 0.03 0.10 0.01 -0.27 -0.01 42 1 0.04 -0.18 -0.08 0.21 -0.29 -0.10 -0.13 -0.03 -0.04 43 1 -0.02 0.07 0.04 0.00 -0.01 -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 0.04 45 1 -0.07 -0.00 -0.05 0.01 0.00 0.01 0.00 -0.00 -0.00 46 1 0.05 0.05 -0.10 -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 -- 384.4285 397.3416 407.9181 Red. masses -- 6.2357 5.1158 2.8207 Frc consts -- 0.5430 0.4759 0.2765 IR Inten -- 0.8693 6.0472 1.4237 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.05 -0.05 -0.00 0.02 0.00 2 9 -0.01 -0.00 0.05 -0.01 0.02 0.00 0.01 0.01 -0.05 3 9 -0.06 0.01 -0.20 -0.02 -0.08 -0.06 -0.02 -0.05 0.07 4 8 0.23 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 0.07 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 0.03 -0.01 9 7 -0.00 -0.01 -0.02 -0.00 0.01 -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 0.15 0.12 0.01 -0.07 -0.00 12 6 0.07 0.01 -0.04 0.05 0.04 -0.04 0.15 0.06 0.01 13 6 0.05 -0.08 -0.00 0.07 -0.20 -0.05 0.01 -0.06 0.00 14 6 -0.07 -0.16 -0.14 -0.01 0.22 0.14 -0.01 -0.06 -0.03 15 6 0.01 -0.02 0.00 0.03 0.04 0.02 0.00 -0.03 -0.01 16 6 0.01 -0.04 0.03 0.03 -0.10 -0.03 -0.02 -0.03 -0.03 17 6 -0.05 -0.09 0.04 0.03 -0.20 -0.03 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 -0.02 0.02 0.02 -0.01 0.02 -0.06 20 6 -0.08 0.01 0.14 -0.06 0.17 0.07 0.01 0.07 -0.04 21 6 -0.05 0.10 0.04 -0.01 -0.02 0.01 -0.03 0.01 -0.01 22 6 0.04 -0.12 0.01 -0.06 0.08 0.05 0.01 -0.04 -0.01 23 6 -0.11 -0.01 0.09 -0.06 0.12 0.04 -0.01 0.05 -0.04 24 6 -0.03 0.02 -0.04 -0.02 -0.00 -0.04 -0.00 0.01 0.01 25 6 -0.01 -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 -0.01 0.08 0.03 27 6 -0.00 -0.00 -0.06 -0.01 0.04 -0.04 0.02 -0.10 -0.03 28 6 -0.02 -0.02 -0.00 -0.03 0.02 0.01 0.02 -0.10 -0.03 29 6 0.02 0.01 -0.02 0.02 0.00 -0.02 -0.02 0.08 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 -0.01 0.02 0.00 32 1 0.01 -0.01 -0.18 0.03 0.22 0.15 0.03 -0.11 -0.00 33 1 0.06 0.10 -0.10 0.06 0.09 -0.17 0.18 0.20 -0.39 34 1 0.17 -0.08 -0.04 0.19 0.00 0.01 0.49 0.17 0.21 35 1 -0.12 -0.29 -0.25 -0.01 0.26 0.17 0.01 -0.06 -0.03 36 1 -0.13 -0.11 -0.00 -0.01 0.27 0.13 -0.01 -0.02 -0.04 37 1 -0.13 -0.17 -0.09 -0.02 0.19 0.08 -0.04 -0.07 -0.05 38 1 0.19 0.08 -0.01 -0.00 0.01 -0.05 -0.18 0.04 0.12 39 1 -0.10 -0.10 -0.02 0.03 -0.30 -0.08 0.07 -0.10 -0.01 40 1 0.03 -0.01 0.17 0.02 0.01 0.04 -0.04 0.00 -0.09 41 1 -0.12 0.05 0.16 -0.08 0.28 0.10 0.05 0.11 -0.04 42 1 -0.08 0.17 0.05 -0.02 -0.00 0.01 -0.05 0.03 -0.01 43 1 0.06 -0.23 -0.01 -0.11 0.16 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 -0.07 -0.03 -0.05 -0.03 0.19 0.07 46 1 0.02 -0.01 -0.09 0.00 0.08 -0.05 0.04 -0.20 -0.06 47 1 -0.04 -0.05 0.02 -0.05 0.04 0.04 0.04 -0.20 -0.07 48 1 0.05 0.01 -0.02 0.05 -0.00 -0.02 -0.04 0.18 0.06 31 32 33 A A A Frequencies -- 409.5304 443.5158 467.9094 Red. masses -- 2.9670 6.0058 5.4205 Frc consts -- 0.2932 0.6961 0.6992 IR Inten -- 0.3471 0.4627 1.1725 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 0.01 0.04 -0.00 2 9 -0.00 -0.00 0.02 0.03 0.02 -0.04 -0.01 -0.01 0.00 3 9 0.01 0.02 -0.04 -0.03 0.01 0.04 0.00 -0.00 -0.01 4 8 0.04 -0.03 -0.06 -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 -0.03 -0.01 0.22 -0.01 0.12 -0.01 -0.12 -0.06 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 0.04 -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 -0.00 0.05 0.01 0.14 0.00 -0.00 -0.03 0.02 0.04 12 6 -0.08 -0.03 -0.01 -0.02 -0.00 0.05 -0.01 0.00 -0.00 13 6 0.00 0.02 -0.00 -0.00 0.02 0.03 0.00 0.01 -0.01 14 6 0.01 0.05 0.03 -0.02 -0.01 -0.00 0.02 0.04 0.04 15 6 0.00 0.01 0.00 0.15 0.01 -0.02 -0.01 -0.07 -0.01 16 6 0.01 0.01 0.01 -0.02 0.01 -0.02 0.01 0.01 -0.00 17 6 -0.02 0.02 0.01 -0.00 0.10 0.04 0.00 -0.02 -0.01 18 6 0.00 -0.00 0.00 0.12 -0.01 0.18 -0.04 0.06 -0.02 19 6 0.00 -0.01 0.03 -0.02 0.03 -0.03 0.01 -0.01 0.01 20 6 -0.01 -0.03 0.02 0.03 -0.06 -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 0.04 0.01 0.02 -0.10 0.18 0.02 -0.13 -0.07 23 6 0.00 -0.02 0.02 0.00 -0.05 -0.05 -0.00 0.01 0.02 24 6 -0.00 -0.01 -0.01 -0.05 0.10 -0.13 -0.05 0.30 0.12 25 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 -0.04 0.17 0.05 -0.12 0.01 -0.13 0.01 0.02 0.03 27 6 0.03 -0.17 -0.06 -0.02 0.06 -0.20 -0.00 0.02 0.05 28 6 0.03 -0.17 -0.06 -0.08 -0.05 -0.01 0.05 -0.19 -0.06 29 6 -0.03 0.18 0.06 0.06 0.01 -0.10 0.03 -0.20 -0.04 30 6 0.00 -0.00 0.00 -0.01 0.01 0.03 -0.01 0.09 0.03 31 6 0.00 0.00 0.00 0.03 0.02 0.17 -0.07 0.32 0.07 32 1 -0.02 0.07 0.02 0.21 -0.03 0.04 -0.05 0.04 0.03 33 1 -0.10 -0.11 0.21 -0.03 -0.02 0.15 -0.01 -0.01 0.04 34 1 -0.26 -0.09 -0.12 -0.12 0.02 0.02 -0.05 -0.02 -0.03 35 1 -0.00 0.06 0.03 -0.06 -0.09 -0.08 0.03 0.10 0.08 36 1 0.01 0.03 0.03 -0.08 0.10 0.10 0.04 0.01 0.00 37 1 0.02 0.06 0.04 -0.10 -0.05 -0.03 0.06 0.06 0.04 38 1 0.10 -0.02 -0.07 -0.08 -0.07 -0.02 0.02 0.01 -0.02 39 1 -0.03 0.04 -0.00 -0.02 0.18 0.06 0.00 -0.06 -0.03 40 1 0.02 -0.00 0.05 -0.05 0.09 -0.04 0.03 -0.04 0.01 41 1 -0.03 -0.05 0.03 0.08 -0.06 -0.06 -0.02 0.00 0.02 42 1 0.03 -0.02 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 -0.01 0.04 0.02 -0.11 -0.16 0.29 0.04 -0.12 -0.09 44 1 -0.03 -0.01 0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 -0.08 0.39 0.12 -0.23 -0.05 -0.15 0.07 -0.17 -0.03 46 1 0.07 -0.35 -0.12 0.03 0.05 -0.27 0.03 -0.16 -0.01 47 1 0.06 -0.36 -0.11 -0.11 -0.12 0.03 0.10 -0.45 -0.15 48 1 -0.07 0.39 0.12 0.19 -0.03 -0.11 0.06 -0.47 -0.13 34 35 36 A A A Frequencies -- 480.9420 516.9081 526.7098 Red. masses -- 3.1654 6.4987 5.7901 Frc consts -- 0.4314 1.0231 0.9464 IR Inten -- 7.4035 4.6231 28.5682 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 0.22 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 0.00 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 0.01 0.01 -0.01 0.00 0.00 0.00 -0.04 0.11 -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 0.10 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 0.02 0.09 -0.04 0.26 0.11 0.03 -0.03 24 6 0.00 -0.00 -0.02 0.01 0.00 -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 0.00 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 -0.01 -0.01 0.00 31 6 0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.02 0.01 0.07 32 1 -0.00 -0.01 -0.04 -0.00 -0.06 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.01 0.16 0.05 0.01 -0.22 0.04 -0.07 -0.57 34 1 -0.12 -0.01 -0.01 0.18 0.06 0.09 0.32 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 0.01 0.06 0.02 0.07 39 1 0.13 -0.57 -0.13 -0.10 0.03 -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 -0.00 -0.04 -0.02 -0.00 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.01 0.04 -0.01 -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 0.01 0.01 0.01 -0.01 0.04 -0.02 -0.04 48 1 0.02 0.02 -0.01 0.02 0.01 -0.02 0.06 -0.00 -0.05 37 38 39 A A A Frequencies -- 537.1977 568.0961 569.0670 Red. masses -- 8.9422 5.6575 5.2610 Frc consts -- 1.5204 1.0758 1.0038 IR Inten -- 12.4726 6.3821 7.5592 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.14 0.01 -0.03 0.04 0.00 -0.03 0.02 2 9 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 0.01 -0.03 3 9 0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.00 0.02 4 8 0.01 0.01 0.01 0.01 -0.02 0.00 0.02 -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 -0.02 0.02 -0.03 0.02 0.01 0.01 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 -0.04 -0.07 -0.11 0.08 -0.10 0.04 10 6 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 11 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.04 0.04 -0.06 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 0.01 0.01 13 6 -0.03 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.01 0.02 14 6 -0.00 -0.01 -0.01 -0.00 -0.02 -0.03 -0.01 -0.03 -0.04 15 6 0.01 0.02 -0.01 -0.03 0.09 -0.00 -0.01 0.12 0.01 16 6 -0.01 0.01 0.02 -0.02 -0.03 -0.02 -0.03 -0.02 -0.01 17 6 -0.02 0.00 -0.02 0.04 -0.00 0.03 0.02 0.01 0.02 18 6 -0.08 -0.05 0.11 0.00 -0.07 -0.05 0.02 -0.09 -0.01 19 6 0.00 -0.01 0.01 -0.03 0.00 0.00 -0.04 -0.00 0.01 20 6 -0.01 0.00 -0.02 0.03 0.00 0.03 0.03 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 0.07 -0.02 -0.01 0.06 0.03 23 6 0.02 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 24 6 -0.24 -0.08 0.10 0.07 -0.13 0.04 -0.03 -0.11 -0.11 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 0.03 0.05 0.09 -0.06 0.08 -0.04 27 6 -0.17 -0.08 0.14 0.03 0.06 0.09 -0.06 0.08 -0.02 28 6 -0.25 -0.03 -0.04 -0.07 -0.01 -0.14 0.06 -0.07 0.10 29 6 -0.12 -0.07 0.14 -0.05 -0.01 -0.16 0.05 -0.08 0.12 30 6 0.08 0.03 -0.05 -0.02 -0.16 -0.16 0.09 -0.20 0.03 31 6 0.30 0.07 -0.05 0.12 0.17 0.40 -0.18 0.32 -0.21 32 1 0.02 -0.01 0.00 0.01 0.01 -0.05 0.06 0.01 -0.06 33 1 0.00 -0.01 -0.07 -0.00 0.01 0.04 0.00 0.01 -0.00 34 1 0.04 0.00 0.00 -0.02 0.01 0.01 0.01 0.01 0.02 35 1 -0.01 -0.01 -0.02 -0.01 -0.09 -0.06 -0.03 -0.13 -0.11 36 1 -0.01 0.01 0.00 -0.01 -0.03 -0.00 -0.04 -0.01 0.03 37 1 -0.01 -0.01 -0.01 -0.02 -0.01 0.03 -0.05 -0.02 0.03 38 1 -0.01 0.00 0.00 -0.01 -0.03 -0.04 -0.11 -0.06 -0.10 39 1 -0.01 -0.01 -0.01 0.04 0.01 0.04 0.03 0.00 0.03 40 1 -0.02 -0.02 -0.01 -0.03 0.02 0.01 -0.05 0.01 -0.00 41 1 -0.04 -0.01 -0.01 0.07 0.01 0.02 0.04 0.01 0.01 42 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 43 1 0.04 -0.01 0.15 0.00 0.11 -0.05 -0.03 0.11 0.05 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.16 -0.04 0.00 0.11 0.35 0.19 -0.23 0.34 0.05 46 1 -0.12 -0.05 0.08 -0.09 0.28 0.28 -0.05 0.40 -0.03 47 1 -0.36 -0.11 0.13 -0.05 0.28 -0.16 -0.05 0.14 0.28 48 1 -0.33 -0.10 0.12 -0.22 0.20 -0.09 0.10 0.18 0.21 40 41 42 A A A Frequencies -- 582.6644 587.1877 611.2302 Red. masses -- 4.9610 1.6073 5.6677 Frc consts -- 0.9923 0.3265 1.2476 IR Inten -- 8.5065 86.0705 3.5292 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.09 0.01 0.02 -0.04 -0.05 -0.03 0.08 2 9 0.02 0.05 -0.13 0.01 0.01 -0.05 0.02 -0.06 -0.03 3 9 0.04 -0.02 0.08 0.00 -0.01 0.03 0.00 0.06 0.02 4 8 0.07 -0.04 0.02 0.00 0.03 -0.04 0.02 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 -0.07 -0.01 0.00 0.04 0.04 0.04 -0.11 7 7 0.01 -0.01 0.00 0.01 0.01 0.02 0.03 0.04 0.04 8 7 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.02 9 7 0.01 0.05 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.01 10 6 -0.04 0.03 -0.01 -0.01 -0.01 -0.03 0.02 -0.11 -0.04 11 6 0.03 0.13 -0.14 -0.04 -0.03 0.03 0.15 -0.03 0.07 12 6 -0.02 0.02 -0.02 -0.01 -0.03 -0.07 -0.02 -0.10 -0.11 13 6 -0.07 -0.04 0.07 -0.03 -0.01 0.03 -0.00 -0.08 -0.01 14 6 -0.01 -0.04 -0.06 -0.00 0.01 0.02 0.01 0.06 0.06 15 6 -0.02 0.23 -0.03 -0.01 -0.06 0.01 0.12 -0.01 -0.04 16 6 -0.16 -0.08 -0.02 -0.07 0.02 0.00 -0.10 0.32 0.08 17 6 0.10 0.00 0.08 0.05 -0.02 0.03 0.01 -0.02 -0.00 18 6 0.01 -0.06 -0.04 0.00 0.01 0.02 -0.02 0.04 -0.06 19 6 -0.17 -0.03 0.03 -0.07 -0.03 0.01 -0.03 0.00 0.01 20 6 0.11 0.01 0.04 0.05 0.01 0.03 -0.01 0.08 0.01 21 6 0.00 -0.01 0.01 0.01 0.02 0.02 0.02 0.05 0.02 22 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 -0.05 0.00 -0.08 23 6 0.03 0.02 -0.01 0.00 0.01 -0.00 0.08 -0.30 -0.07 24 6 -0.03 0.10 0.05 0.01 -0.02 -0.01 -0.01 -0.02 0.01 25 6 0.01 -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 -0.04 -0.02 0.03 27 6 -0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.01 0.03 28 6 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.06 -0.01 0.00 29 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.02 -0.00 0.01 30 6 -0.02 0.13 0.04 0.00 -0.02 -0.00 0.00 -0.01 -0.01 31 6 0.04 -0.11 -0.05 -0.01 0.02 0.01 0.02 0.02 -0.03 32 1 0.07 0.08 -0.14 -0.06 -0.02 0.03 0.19 -0.01 0.12 33 1 -0.02 0.01 -0.03 -0.02 -0.02 -0.06 -0.01 -0.08 -0.23 34 1 -0.01 0.01 -0.02 -0.00 -0.05 -0.07 0.09 -0.09 -0.06 35 1 -0.02 -0.27 -0.19 0.02 0.08 0.07 -0.05 0.09 0.03 36 1 -0.04 -0.08 0.04 0.02 0.00 -0.03 -0.06 0.24 0.15 37 1 -0.07 0.01 0.15 0.02 0.00 -0.03 -0.07 -0.03 -0.11 38 1 0.08 -0.05 -0.10 0.76 0.22 0.49 -0.20 0.01 0.03 39 1 0.16 0.01 0.14 0.10 0.00 0.09 -0.00 0.05 0.02 40 1 -0.28 0.00 -0.05 -0.09 -0.07 -0.03 -0.05 -0.00 -0.01 41 1 0.17 0.02 0.03 0.08 0.02 0.02 -0.10 0.48 0.11 42 1 0.01 -0.01 0.01 0.04 0.03 0.04 0.06 0.12 0.07 43 1 -0.01 0.25 -0.02 -0.00 -0.06 0.03 0.03 -0.02 -0.15 44 1 0.01 -0.01 0.00 -0.03 -0.02 -0.02 -0.02 -0.01 -0.04 45 1 0.03 -0.25 -0.07 -0.01 0.05 0.00 -0.03 0.00 0.04 46 1 0.04 -0.24 -0.06 -0.00 0.04 -0.00 -0.01 0.01 0.04 47 1 0.01 -0.26 -0.08 0.01 0.05 0.02 -0.07 0.02 0.02 48 1 0.01 -0.23 -0.07 0.01 0.04 0.01 -0.06 0.02 0.01 43 44 45 A A A Frequencies -- 615.1284 623.5988 638.1009 Red. masses -- 2.2981 5.0506 3.4258 Frc consts -- 0.5123 1.1572 0.8218 IR Inten -- 51.1111 18.6443 15.0252 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.07 0.04 -0.01 -0.09 -0.01 -0.01 -0.01 2 9 -0.02 -0.01 0.05 -0.02 -0.04 0.01 -0.01 0.02 -0.00 3 9 0.01 -0.00 -0.03 -0.11 0.01 -0.04 -0.05 -0.03 -0.01 4 8 -0.08 -0.04 0.01 -0.06 -0.01 0.02 0.01 0.05 0.03 5 7 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.06 -0.05 -0.03 6 7 0.04 0.02 -0.08 -0.04 -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 0.06 8 7 0.01 -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 0.08 -0.00 -0.01 -0.09 -0.04 -0.02 0.05 -0.08 0.07 12 6 0.01 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 0.04 0.00 0.01 14 6 0.01 -0.02 -0.02 -0.03 -0.06 -0.07 -0.01 0.02 0.02 15 6 0.05 0.09 -0.04 -0.15 0.25 0.12 0.01 0.08 0.05 16 6 0.07 -0.00 -0.01 0.10 0.13 -0.01 0.03 0.03 -0.01 17 6 -0.05 -0.00 -0.07 0.05 -0.05 0.02 0.02 0.11 0.07 18 6 0.01 -0.03 -0.04 0.03 -0.17 -0.00 0.01 -0.05 -0.03 19 6 0.07 -0.00 -0.00 0.11 0.07 -0.03 0.05 -0.07 -0.04 20 6 -0.06 -0.02 -0.03 0.01 0.06 0.08 0.06 -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 -0.03 0.01 -0.04 0.02 0.04 0.06 -0.01 0.01 -0.01 23 6 -0.02 0.06 0.03 -0.02 -0.20 -0.04 -0.07 0.21 0.05 24 6 -0.01 0.01 0.01 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.02 26 6 -0.03 -0.00 0.02 0.03 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.01 -0.00 0.01 -0.01 0.03 -0.01 0.01 0.01 0.01 28 6 -0.04 -0.01 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 0.01 0.00 -0.01 0.06 0.03 -0.01 0.02 0.00 31 6 0.01 0.01 -0.03 -0.01 -0.04 0.02 0.00 -0.00 -0.01 32 1 0.15 -0.05 0.03 -0.11 -0.07 -0.06 0.05 -0.06 0.09 33 1 0.01 0.06 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 -0.08 -0.07 -0.02 -0.04 -0.05 -0.04 0.11 0.04 36 1 -0.04 0.05 0.05 -0.02 -0.06 -0.09 -0.04 0.16 0.05 37 1 -0.06 -0.04 -0.02 -0.03 -0.06 -0.07 -0.05 -0.06 -0.16 38 1 0.71 0.14 0.49 0.17 0.05 0.20 -0.37 -0.02 -0.06 39 1 -0.06 0.01 -0.07 -0.01 0.03 -0.00 0.02 0.00 0.02 40 1 0.13 -0.06 0.02 0.23 0.17 0.11 0.16 -0.31 -0.05 41 1 -0.11 -0.11 -0.03 0.01 0.35 0.13 0.20 -0.43 -0.08 42 1 0.03 -0.02 0.00 0.04 0.03 0.03 0.14 0.18 0.13 43 1 0.00 0.11 -0.06 -0.10 0.36 0.19 -0.03 0.14 0.01 44 1 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 -0.04 45 1 -0.02 -0.04 0.01 0.05 -0.10 -0.07 0.00 -0.03 0.00 46 1 -0.00 -0.03 0.00 0.02 -0.09 -0.05 0.01 -0.02 -0.00 47 1 -0.04 -0.06 0.00 0.10 -0.19 -0.08 0.00 -0.06 -0.02 48 1 -0.02 -0.05 -0.01 0.07 -0.17 -0.06 0.01 -0.05 -0.02 46 47 48 A A A Frequencies -- 659.3876 661.5906 685.5524 Red. masses -- 7.2035 4.1586 3.9867 Frc consts -- 1.8453 1.0724 1.1039 IR Inten -- 0.3128 12.1375 13.8354 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.03 -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 0.00 0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.03 0.08 5 7 0.06 0.03 0.04 0.20 0.12 0.16 0.02 0.03 0.02 6 7 0.01 -0.02 0.06 -0.01 0.03 -0.01 0.06 -0.11 -0.05 7 7 -0.04 -0.02 -0.03 -0.15 -0.06 -0.08 0.06 0.03 0.04 8 7 0.02 0.03 0.02 0.08 0.13 0.06 0.11 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 -0.06 -0.04 -0.11 0.00 -0.01 11 6 -0.00 -0.02 0.01 0.04 -0.07 0.06 -0.08 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 0.02 0.01 -0.06 -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 -0.00 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 -0.01 0.05 -0.01 0.02 -0.02 0.01 -0.04 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 0.01 -0.01 -0.01 0.02 0.01 25 6 -0.00 0.01 -0.00 -0.02 0.04 -0.01 -0.08 -0.08 -0.07 26 6 -0.16 -0.11 0.28 0.02 0.04 -0.03 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 -0.01 -0.00 -0.02 0.04 0.02 29 6 0.19 0.11 -0.24 -0.03 -0.03 0.03 -0.01 0.04 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 0.05 -0.22 0.02 -0.01 0.03 -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 0.02 -0.06 0.03 0.09 -0.26 0.03 -0.03 -0.08 -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 -0.01 -0.04 0.10 0.04 0.05 -0.06 0.00 36 1 -0.01 0.01 -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 0.02 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 -0.01 -0.00 -0.00 -0.02 -0.13 -0.04 0.19 0.02 0.07 41 1 0.00 -0.00 -0.00 0.03 -0.09 -0.02 0.14 0.02 0.05 42 1 -0.15 -0.08 -0.11 -0.52 -0.27 -0.37 -0.22 -0.17 -0.16 43 1 -0.06 0.03 0.11 -0.03 0.16 0.01 0.08 -0.36 -0.07 44 1 -0.01 0.00 -0.01 -0.04 0.00 -0.05 -0.27 -0.22 -0.21 45 1 -0.07 -0.11 0.28 0.02 -0.01 -0.05 -0.02 0.04 0.02 46 1 0.32 0.02 0.09 -0.05 -0.03 -0.02 -0.00 0.02 0.00 47 1 -0.26 -0.05 -0.08 0.06 -0.07 -0.01 -0.06 0.21 0.08 48 1 0.13 0.08 -0.26 -0.01 -0.08 0.02 -0.04 0.21 0.07 49 50 51 A A A Frequencies -- 691.4959 705.7899 718.2816 Red. masses -- 3.8633 5.6073 4.6420 Frc consts -- 1.0884 1.6457 1.4111 IR Inten -- 30.3506 10.9810 9.0930 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 0.06 0.01 0.04 -0.03 5 7 -0.08 -0.04 -0.06 0.03 0.03 0.03 -0.01 -0.05 -0.01 6 7 -0.03 0.08 0.03 0.04 0.22 -0.02 0.04 -0.02 -0.04 7 7 0.17 0.10 0.11 -0.03 -0.03 -0.01 -0.00 0.04 0.02 8 7 0.16 0.10 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 0.03 -0.03 0.01 -0.04 -0.03 11 6 0.03 -0.02 0.02 -0.13 0.04 -0.02 0.01 -0.12 0.08 12 6 -0.01 0.06 0.03 -0.07 -0.03 -0.12 0.06 -0.14 -0.03 13 6 -0.02 0.01 0.01 0.01 0.10 0.01 -0.07 0.32 0.08 14 6 0.00 -0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 0.02 15 6 0.01 -0.06 0.03 0.08 -0.21 -0.21 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 -0.12 -0.04 0.09 -0.21 -0.02 0.01 0.04 0.00 19 6 -0.03 -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 -0.06 -0.04 -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 -0.00 -0.03 -0.05 -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 -0.16 -0.14 -0.12 0.03 0.00 0.02 -0.03 0.03 -0.01 26 6 -0.00 0.04 0.01 -0.05 0.08 0.04 -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 -0.03 -0.02 0.02 0.01 30 6 -0.01 0.05 0.01 -0.02 0.11 0.04 0.01 -0.05 -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 0.16 0.10 -0.03 -0.14 -0.30 0.04 -0.12 0.06 34 1 -0.04 0.06 0.01 0.06 -0.02 -0.06 -0.01 -0.20 -0.08 35 1 -0.01 0.01 -0.01 0.12 0.10 0.17 -0.03 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 -0.23 38 1 -0.09 -0.02 -0.09 -0.01 -0.03 -0.02 -0.10 0.03 0.01 39 1 -0.03 -0.03 -0.01 0.11 -0.08 -0.02 0.10 -0.43 -0.09 40 1 -0.08 0.02 -0.03 0.12 0.14 0.10 -0.11 0.40 0.09 41 1 -0.06 -0.00 -0.02 0.13 0.03 0.05 0.02 -0.09 -0.02 42 1 -0.15 -0.16 -0.12 -0.02 -0.02 -0.00 -0.01 0.08 -0.00 43 1 -0.04 0.19 0.04 -0.01 0.12 0.05 -0.03 0.15 0.02 44 1 -0.50 -0.39 -0.37 0.08 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 -0.13 -0.05 0.01 -0.28 -0.06 -0.02 0.07 0.04 48 1 0.02 -0.13 -0.04 0.06 -0.26 -0.09 -0.03 0.09 0.03 52 53 54 A A A Frequencies -- 734.0089 749.6704 762.8235 Red. masses -- 1.8986 7.3499 5.0346 Frc consts -- 0.6027 2.4337 1.7261 IR Inten -- 26.2987 3.0673 7.8714 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 -0.02 2 9 0.00 -0.00 0.00 -0.04 0.04 -0.21 -0.01 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.01 0.04 0.02 0.05 -0.01 5 7 0.00 0.01 0.00 0.01 -0.01 0.01 0.03 0.16 0.03 6 7 -0.00 0.06 0.00 0.01 0.02 -0.01 0.01 -0.03 -0.00 7 7 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 -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 -0.03 -0.00 0.00 -0.06 0.05 -0.04 0.08 -0.14 0.13 12 6 -0.02 0.03 -0.01 0.00 -0.08 -0.04 -0.21 0.29 -0.18 13 6 0.01 -0.03 -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 0.04 0.10 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 -0.05 -0.01 0.01 -0.02 0.02 0.02 0.05 -0.03 19 6 -0.00 -0.01 0.00 0.18 0.07 -0.14 0.03 0.02 -0.02 20 6 0.01 -0.01 0.00 -0.17 -0.04 -0.02 -0.01 0.02 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 -0.10 -0.02 -0.00 -0.01 0.02 0.02 -0.01 -0.05 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 -0.03 -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 -0.01 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 0.02 -0.13 -0.04 0.01 -0.01 -0.00 -0.02 0.03 0.02 31 6 -0.01 0.04 0.01 -0.01 0.00 0.00 0.03 -0.00 -0.01 32 1 -0.02 0.01 0.02 -0.04 0.05 -0.02 0.09 -0.16 0.13 33 1 -0.01 0.02 -0.02 0.01 -0.11 -0.07 -0.19 0.22 -0.20 34 1 -0.01 0.04 -0.00 0.03 -0.10 -0.04 -0.16 0.34 -0.14 35 1 0.02 0.03 0.04 0.04 0.00 0.05 -0.05 0.06 -0.03 36 1 0.03 -0.04 -0.05 0.04 -0.09 -0.06 -0.04 0.11 -0.01 37 1 0.03 0.02 0.02 0.04 0.09 0.13 -0.03 -0.21 -0.34 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 -0.14 0.42 -0.00 -0.11 0.06 40 1 0.01 -0.03 -0.00 0.23 0.07 -0.11 0.03 0.05 -0.00 41 1 0.00 0.02 0.01 0.05 0.04 -0.07 0.06 -0.05 -0.02 42 1 0.00 -0.02 0.00 -0.02 0.03 -0.01 -0.02 -0.20 0.02 43 1 -0.17 0.83 0.21 -0.01 0.05 0.04 0.00 0.07 -0.03 44 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.12 -0.06 0.07 45 1 0.03 -0.25 -0.08 0.01 -0.03 -0.02 -0.05 0.06 0.07 46 1 0.03 -0.19 -0.06 0.02 -0.02 -0.02 -0.08 0.06 0.05 47 1 -0.02 0.11 0.04 -0.01 0.00 0.00 0.01 -0.01 0.01 48 1 -0.03 0.16 0.05 0.01 0.01 0.00 -0.02 -0.01 -0.01 55 56 57 A A A Frequencies -- 773.0251 775.7429 778.1539 Red. masses -- 3.2134 2.1615 6.6495 Frc consts -- 1.1314 0.7664 2.3723 IR Inten -- 25.1816 29.8975 8.1299 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -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 0.01 0.10 -0.02 -0.03 0.03 0.01 -0.02 0.11 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 -0.01 0.01 -0.00 -0.01 0.02 -0.00 9 7 -0.01 -0.01 0.00 0.00 0.01 0.00 0.17 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 0.19 0.12 -0.08 0.05 0.06 -0.04 -0.07 0.03 -0.03 12 6 -0.05 -0.04 -0.09 0.00 -0.04 -0.01 0.04 -0.05 0.05 13 6 -0.02 0.07 0.01 -0.00 0.02 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 -0.04 0.04 -0.03 -0.03 0.07 16 6 0.03 -0.03 -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 -0.02 -0.08 -0.07 -0.03 0.14 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 -0.02 -0.00 21 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 22 6 -0.01 0.07 -0.04 0.04 -0.14 -0.05 0.08 0.07 -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 0.07 0.03 0.03 -0.12 -0.04 0.18 0.08 -0.08 25 6 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.01 26 6 0.02 -0.01 -0.01 0.00 0.03 0.02 0.02 -0.09 0.29 27 6 0.02 -0.02 0.02 -0.01 0.02 0.01 -0.22 0.01 -0.17 28 6 0.01 0.04 0.00 0.02 -0.06 -0.01 0.02 -0.06 0.22 29 6 -0.00 0.03 0.02 0.00 -0.06 -0.02 -0.17 0.03 -0.15 30 6 0.02 -0.06 -0.03 -0.02 0.11 0.03 -0.10 -0.05 0.04 31 6 -0.01 0.02 0.02 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.11 -0.04 -0.24 0.02 0.01 -0.10 -0.12 0.04 -0.07 33 1 -0.03 -0.09 -0.21 0.01 -0.05 -0.06 0.04 -0.05 0.04 34 1 0.04 -0.04 -0.05 0.03 -0.04 -0.00 0.04 -0.06 0.04 35 1 -0.09 -0.36 -0.31 -0.02 -0.12 -0.09 0.02 -0.01 0.02 36 1 -0.13 0.12 0.37 -0.03 0.02 0.11 0.03 -0.10 -0.07 37 1 -0.15 0.03 0.21 -0.04 0.05 0.12 0.03 0.06 0.10 38 1 0.10 -0.03 0.07 0.04 -0.01 0.03 0.02 -0.01 -0.00 39 1 0.05 -0.15 -0.04 0.01 -0.03 -0.01 -0.02 0.07 0.02 40 1 0.04 0.07 0.04 0.01 0.02 0.01 0.01 -0.02 -0.01 41 1 0.03 -0.14 -0.03 0.01 -0.03 -0.01 -0.01 0.07 0.02 42 1 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.04 -0.00 43 1 0.05 -0.21 -0.12 -0.16 0.76 0.17 0.05 -0.13 -0.09 44 1 0.02 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.01 45 1 0.07 -0.17 -0.06 -0.05 0.27 0.10 -0.25 -0.19 0.25 46 1 0.05 -0.18 -0.04 -0.07 0.29 0.11 -0.40 -0.16 0.09 47 1 0.02 -0.00 -0.02 0.01 0.01 -0.00 0.11 -0.02 0.10 48 1 -0.01 -0.02 0.00 -0.01 0.03 0.01 -0.02 0.03 -0.15 58 59 60 A A A Frequencies -- 833.8579 841.6876 847.9824 Red. masses -- 1.3940 1.4159 1.3777 Frc consts -- 0.5711 0.5910 0.5837 IR Inten -- 0.6549 61.2938 11.8189 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 0.01 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 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 0.02 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 12 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 13 6 -0.01 0.06 0.01 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -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 -0.01 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -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 0.02 -0.09 -0.02 0.02 -0.07 -0.02 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 -0.02 0.00 0.00 23 6 -0.01 0.02 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 0.07 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 -0.01 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.02 0.00 28 6 -0.00 0.00 -0.01 -0.01 0.00 -0.01 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 -0.01 -0.00 -0.00 -0.00 34 1 -0.01 -0.04 -0.03 -0.01 -0.03 -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 0.02 0.03 -0.01 0.02 0.02 -0.00 0.00 0.01 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 -0.09 0.40 0.09 -0.04 0.16 0.03 -0.00 0.01 0.00 40 1 0.12 -0.55 -0.13 -0.16 0.77 0.18 -0.00 0.01 0.00 41 1 -0.13 0.63 0.15 -0.11 0.51 0.12 -0.00 0.02 0.00 42 1 -0.01 0.00 -0.01 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 -0.04 0.03 0.02 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 0.01 -0.01 -0.01 -0.12 0.62 0.21 46 1 0.01 -0.00 0.00 0.01 0.00 0.00 0.04 -0.23 -0.08 47 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.10 0.59 0.20 48 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.05 -0.23 -0.08 61 62 63 A A A Frequencies -- 859.5355 866.4662 872.2727 Red. masses -- 4.9669 1.4074 1.5905 Frc consts -- 2.1620 0.6225 0.7130 IR Inten -- 31.8922 13.9253 28.1730 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 -0.02 -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 0.12 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 -0.01 -0.01 -0.01 -0.12 -0.09 -0.09 0.00 0.00 -0.00 22 6 0.38 0.10 -0.08 -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 0.11 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 0.00 -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 -0.01 -0.10 0.00 0.00 0.00 -0.00 -0.01 -0.01 29 6 0.01 -0.03 0.15 -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 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.03 -0.01 32 1 -0.11 0.05 -0.01 0.01 -0.01 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 -0.01 -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 0.01 -0.01 -0.00 0.00 0.00 0.00 41 1 0.05 -0.14 -0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 42 1 0.06 0.05 0.04 0.66 0.51 0.50 -0.00 0.00 -0.00 43 1 0.59 0.17 -0.25 -0.02 -0.00 0.01 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 0.03 0.13 -0.06 -0.00 -0.00 0.00 -0.02 0.12 0.04 46 1 0.10 -0.11 0.07 -0.00 0.00 -0.00 -0.10 0.54 0.18 47 1 -0.21 0.07 0.03 0.00 -0.00 -0.00 -0.03 0.13 0.04 48 1 -0.11 -0.18 0.11 0.00 0.00 -0.00 -0.14 0.71 0.24 64 65 66 A A A Frequencies -- 902.7388 912.6401 919.0061 Red. masses -- 1.3987 2.9515 4.7090 Frc consts -- 0.6716 1.4484 2.3432 IR Inten -- 4.8351 17.9890 6.0016 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 -0.04 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.01 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 0.00 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 -0.02 -0.06 -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 0.08 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 0.03 0.05 0.04 0.04 15 6 0.00 -0.00 0.00 0.02 -0.02 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 -0.00 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 0.01 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 0.28 -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 0.02 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 0.02 -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 -0.10 -0.00 0.07 -0.17 -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 0.16 0.11 0.22 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 0.09 -0.09 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 0.02 0.06 0.02 42 1 -0.11 -0.08 -0.08 0.05 -0.04 -0.04 0.02 -0.02 -0.01 43 1 -0.00 -0.00 -0.00 -0.15 -0.01 -0.03 0.50 0.08 0.08 44 1 0.66 0.50 0.50 -0.13 -0.01 -0.02 -0.04 0.00 0.00 45 1 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.08 -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 0.06 0.02 48 1 -0.00 -0.00 0.00 -0.02 -0.02 0.03 0.09 0.06 -0.11 67 68 69 A A A Frequencies -- 965.0671 974.2659 974.6909 Red. masses -- 2.4406 1.3260 5.1816 Frc consts -- 1.3393 0.7415 2.9003 IR Inten -- 1.0715 0.0630 26.5592 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 0.01 -0.00 0.01 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 4 8 -0.01 -0.02 0.03 -0.00 -0.00 0.00 0.00 -0.02 -0.00 5 7 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.08 -0.00 0.12 6 7 -0.01 0.01 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.01 7 7 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.11 0.16 -0.01 8 7 -0.05 0.05 0.01 0.00 -0.00 -0.00 0.28 -0.25 -0.13 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.08 0.20 0.01 0.00 -0.00 -0.00 -0.00 0.04 0.01 11 6 0.04 0.07 0.11 -0.00 0.00 0.00 0.01 0.01 0.02 12 6 0.03 -0.06 -0.00 -0.00 0.00 0.00 -0.02 -0.04 0.03 13 6 -0.01 -0.03 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.01 14 6 0.01 -0.12 -0.08 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 15 6 0.05 -0.02 0.07 -0.00 0.00 -0.00 0.01 -0.00 0.01 16 6 -0.00 0.03 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 17 6 0.02 -0.08 -0.01 -0.00 0.00 0.00 0.01 -0.05 -0.01 18 6 -0.04 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 19 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.03 20 6 -0.00 0.06 0.03 0.00 -0.00 -0.00 -0.01 0.03 0.04 21 6 0.02 0.02 -0.04 -0.00 -0.00 0.00 -0.05 -0.10 0.17 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 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.02 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 25 6 -0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.01 0.20 -0.18 26 6 0.00 0.00 0.01 -0.02 0.11 0.03 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 28 6 0.02 -0.00 0.01 0.02 -0.11 -0.04 0.00 0.00 0.00 29 6 0.00 0.01 -0.02 -0.00 0.01 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 32 1 0.03 0.21 0.18 0.00 0.00 0.00 0.00 0.04 0.03 33 1 0.05 -0.13 -0.05 -0.00 0.00 0.00 -0.01 -0.01 -0.06 34 1 0.04 -0.18 -0.05 0.00 -0.00 0.00 0.10 -0.15 0.04 35 1 -0.01 0.06 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 36 1 0.02 -0.02 -0.16 0.00 -0.00 -0.00 0.01 -0.01 -0.03 37 1 0.05 -0.18 -0.31 0.00 -0.00 -0.00 0.01 -0.03 -0.05 38 1 0.13 -0.02 -0.25 -0.00 0.00 0.00 -0.03 -0.02 -0.03 39 1 -0.14 0.54 0.11 0.00 -0.01 -0.00 -0.14 0.34 0.02 40 1 -0.00 0.06 0.00 0.00 -0.00 0.00 -0.07 0.04 -0.06 41 1 0.12 -0.38 -0.08 -0.00 0.00 0.00 0.05 -0.21 -0.02 42 1 0.04 -0.00 -0.05 -0.00 0.00 0.00 -0.36 0.26 0.18 43 1 0.02 0.01 0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 44 1 0.02 -0.04 0.00 -0.00 0.00 -0.00 -0.25 0.36 -0.04 45 1 0.01 -0.01 0.01 0.11 -0.61 -0.20 -0.00 0.02 0.01 46 1 0.00 0.00 -0.02 -0.00 0.01 0.01 -0.00 0.00 -0.00 47 1 0.03 0.01 0.01 -0.13 0.69 0.23 0.01 -0.02 -0.01 48 1 0.01 0.01 -0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 980.2645 984.5034 997.9353 Red. masses -- 1.8291 2.4558 1.3241 Frc consts -- 1.0356 1.4024 0.7769 IR Inten -- 30.5947 42.0787 0.2679 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 0.04 -0.01 0.08 -0.00 0.00 -0.00 3 9 0.04 0.01 0.01 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 -0.01 -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 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.02 -0.06 0.00 0.02 0.01 0.00 0.00 -0.00 0.00 11 6 -0.02 -0.07 -0.06 0.01 0.06 0.03 -0.00 0.00 0.00 12 6 -0.01 0.02 -0.01 -0.05 -0.03 0.02 -0.00 -0.00 -0.00 13 6 0.02 0.04 -0.01 0.06 0.02 -0.04 0.00 0.00 0.00 14 6 0.01 0.07 0.06 -0.01 -0.04 -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 -0.02 -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 0.02 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.03 -0.00 -0.09 -0.07 0.04 -0.17 -0.00 -0.00 0.00 20 6 -0.01 0.04 0.11 -0.00 -0.09 0.17 -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 -0.06 -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 -0.02 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 0.18 0.08 -0.00 0.00 -0.00 33 1 -0.01 0.04 0.01 -0.02 -0.00 -0.18 -0.00 -0.00 -0.00 34 1 -0.03 0.07 0.00 0.12 -0.01 0.10 0.00 0.00 0.00 35 1 -0.02 -0.06 -0.03 0.02 0.04 0.03 0.00 -0.00 -0.00 36 1 -0.04 0.06 0.17 0.03 -0.07 -0.13 0.00 -0.00 -0.00 37 1 -0.06 0.08 0.16 0.05 -0.03 -0.07 0.00 0.00 0.00 38 1 -0.07 0.00 0.05 0.07 0.00 0.01 -0.00 0.00 0.00 39 1 -0.32 0.67 0.00 -0.19 -0.47 -0.36 -0.00 0.00 0.00 40 1 -0.17 0.08 -0.18 -0.30 -0.01 -0.39 0.00 0.00 0.00 41 1 0.08 -0.38 0.01 -0.09 0.19 0.26 -0.00 -0.00 -0.00 42 1 0.04 -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 -0.04 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 0.01 0.01 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.13 0.71 0.22 47 1 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.02 -0.01 48 1 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.11 -0.59 -0.19 73 74 75 A A A Frequencies -- 1011.8367 1029.2625 1032.3422 Red. masses -- 2.6391 2.4607 3.1735 Frc consts -- 1.5919 1.5359 1.9927 IR Inten -- 45.0783 76.3961 5.9261 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 -0.10 -0.03 0.00 -0.03 7 7 0.05 -0.00 -0.08 -0.08 -0.01 0.12 0.07 0.01 -0.11 8 7 -0.02 0.00 0.02 0.02 0.01 -0.03 -0.02 -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 -0.02 0.02 0.13 0.02 0.04 0.00 11 6 0.00 0.10 0.01 -0.06 -0.02 0.10 -0.00 -0.02 0.00 12 6 -0.14 -0.04 0.01 -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 -0.07 -0.02 -0.07 -0.03 0.06 -0.10 0.02 -0.00 0.01 15 6 0.04 -0.00 0.05 0.07 -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 0.01 18 6 -0.03 -0.00 -0.00 0.02 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 -0.01 -0.00 0.00 -0.02 21 6 -0.01 0.01 0.01 0.06 -0.02 -0.06 -0.05 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 -0.02 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.01 0.02 -0.03 0.01 26 6 0.00 0.00 -0.00 0.01 -0.00 0.02 0.07 -0.04 0.17 27 6 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.11 0.03 -0.15 28 6 0.02 -0.00 0.01 -0.03 0.00 -0.03 -0.12 0.03 -0.16 29 6 -0.00 0.00 -0.02 0.01 -0.01 0.04 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 0.30 0.09 -0.04 -0.39 -0.10 -0.03 -0.02 -0.03 33 1 -0.11 0.10 -0.36 -0.00 -0.08 -0.05 -0.00 -0.01 -0.04 34 1 0.24 0.09 0.23 -0.03 0.04 -0.02 0.06 -0.12 -0.02 35 1 0.12 0.04 0.12 0.10 -0.39 -0.22 -0.03 -0.01 -0.03 36 1 0.10 -0.29 -0.35 0.01 -0.33 -0.03 -0.02 0.06 0.07 37 1 0.14 0.14 0.14 -0.05 0.24 0.48 -0.03 -0.03 -0.04 38 1 -0.10 -0.00 0.17 -0.03 0.03 -0.03 0.03 -0.00 -0.05 39 1 -0.06 0.29 0.07 0.01 -0.04 -0.03 0.00 -0.04 -0.01 40 1 -0.04 0.00 0.10 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.08 -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 -0.08 0.06 0.05 43 1 0.02 0.00 -0.01 -0.12 -0.05 0.11 -0.06 -0.03 0.08 44 1 -0.07 0.01 0.06 0.11 -0.05 -0.10 -0.10 0.04 0.08 45 1 0.00 0.00 -0.00 0.03 -0.01 0.02 0.37 -0.01 0.20 46 1 0.01 -0.01 -0.01 0.01 0.01 -0.07 0.06 0.12 -0.42 47 1 0.02 0.00 0.01 -0.01 0.02 -0.06 0.03 0.14 -0.40 48 1 -0.00 0.01 -0.02 0.04 0.00 0.04 0.35 0.01 0.22 76 77 78 A A A Frequencies -- 1036.1544 1062.5699 1072.7359 Red. masses -- 3.0885 3.9980 2.2580 Frc consts -- 1.9537 2.6595 1.5309 IR Inten -- 28.7957 87.7154 9.0677 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 0.15 7 7 -0.14 -0.02 0.22 -0.06 0.00 0.08 0.01 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 0.09 -0.03 0.03 0.11 11 6 0.05 0.09 -0.04 0.00 -0.09 -0.02 0.04 -0.03 0.02 12 6 -0.02 0.06 0.04 -0.14 -0.07 -0.02 0.02 -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 -0.01 -0.05 0.02 0.06 -0.00 0.05 -0.05 0.02 -0.01 15 6 -0.01 -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 0.01 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 0.01 21 6 0.11 -0.04 -0.10 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 -0.02 0.01 -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 -0.01 -0.11 -0.04 0.05 25 6 -0.03 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 -0.06 0.01 -0.00 0.02 -0.03 0.01 -0.04 28 6 -0.02 0.01 -0.05 -0.01 -0.00 0.00 0.05 0.01 0.01 29 6 0.03 -0.01 0.05 -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 0.02 -0.11 -0.02 0.29 -0.16 0.15 33 1 -0.03 0.08 0.01 -0.10 0.03 -0.43 0.02 -0.08 0.03 34 1 -0.06 0.30 0.13 0.26 -0.15 0.13 -0.04 -0.03 -0.07 35 1 -0.02 0.24 0.16 -0.08 0.05 -0.04 0.09 -0.01 0.09 36 1 0.03 0.08 -0.14 -0.06 0.24 0.24 0.05 -0.18 -0.15 37 1 0.09 -0.10 -0.26 -0.07 -0.12 -0.14 0.07 0.13 0.17 38 1 -0.06 -0.01 0.13 0.13 -0.01 -0.23 0.01 0.02 -0.05 39 1 -0.02 0.12 0.03 -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 0.04 -0.02 0.01 0.08 0.08 -0.16 -0.10 -0.03 0.03 42 1 0.20 -0.16 -0.12 0.17 -0.12 -0.09 -0.04 0.04 0.02 43 1 0.09 0.04 -0.07 0.02 0.00 -0.02 0.47 0.21 -0.47 44 1 0.20 -0.08 -0.17 0.07 -0.03 -0.08 0.00 -0.00 0.00 45 1 0.18 0.01 0.09 -0.04 -0.00 -0.02 0.23 0.03 0.07 46 1 0.03 0.06 -0.18 -0.02 -0.02 0.07 0.03 0.05 -0.14 47 1 0.04 0.06 -0.15 -0.03 -0.02 0.03 0.09 0.03 -0.04 48 1 0.15 0.01 0.06 -0.03 -0.01 0.00 0.13 0.04 -0.04 79 80 81 A A A Frequencies -- 1106.8791 1118.1405 1131.0202 Red. masses -- 2.9552 2.2384 1.7974 Frc consts -- 2.1332 1.6489 1.3547 IR Inten -- 3.9629 99.2957 21.6891 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 -0.09 -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 -0.01 0.01 -0.06 -0.01 0.01 -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 -0.02 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 0.04 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 0.12 -0.01 -0.12 0.12 -0.04 35 1 0.04 0.03 0.10 -0.12 -0.27 -0.40 0.09 0.10 0.18 36 1 0.03 -0.11 -0.07 -0.10 0.17 0.31 0.06 -0.13 -0.21 37 1 0.03 0.12 0.14 -0.19 -0.16 -0.10 0.11 0.09 0.06 38 1 0.06 -0.02 -0.04 -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 -0.03 0.20 0.13 -0.02 0.19 0.19 -0.01 0.23 41 1 0.58 0.18 -0.19 0.38 0.11 -0.13 0.45 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 0.09 -0.15 -0.20 -0.11 0.22 44 1 -0.02 0.02 0.01 -0.00 -0.00 0.01 0.03 -0.03 -0.02 45 1 0.13 0.02 0.03 0.07 0.02 0.00 -0.18 -0.04 0.00 46 1 0.03 0.04 -0.10 -0.03 -0.01 0.02 0.08 0.03 -0.05 47 1 0.04 0.01 -0.00 -0.03 -0.02 0.04 0.07 0.05 -0.10 48 1 0.09 0.03 -0.03 0.07 0.02 -0.01 -0.18 -0.04 0.03 82 83 84 A A A Frequencies -- 1144.3352 1161.9769 1169.3215 Red. masses -- 1.4162 1.7997 2.0890 Frc consts -- 1.0927 1.4317 1.6829 IR Inten -- 6.0527 58.0897 23.1704 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 0.01 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 -0.03 -0.01 0.09 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 0.01 0.02 -0.01 -0.03 8 7 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 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 -0.00 -0.00 0.06 0.06 0.01 -0.09 11 6 0.04 -0.00 -0.02 -0.03 0.00 -0.06 0.05 -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 -0.07 16 6 -0.00 0.00 -0.01 -0.08 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 0.01 -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 -0.01 0.02 -0.00 0.04 21 6 -0.01 0.00 0.01 -0.01 -0.00 0.02 0.07 -0.02 -0.07 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 -0.09 -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 -0.01 25 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.03 0.02 0.03 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.07 -0.02 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 0.04 0.02 -0.04 -0.00 0.00 -0.00 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 0.08 0.01 0.02 -0.14 0.06 -0.12 0.17 -0.05 0.18 33 1 0.01 -0.05 0.01 0.01 -0.06 -0.03 -0.10 0.41 0.03 34 1 -0.02 0.03 -0.01 -0.02 0.03 -0.00 0.14 -0.37 -0.07 35 1 0.03 0.05 0.08 -0.05 0.10 0.04 0.09 -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 0.05 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 0.34 0.03 0.27 0.11 0.02 0.10 40 1 0.05 -0.00 0.05 0.54 0.01 0.44 0.38 0.02 0.26 41 1 0.07 0.02 -0.02 -0.37 -0.11 0.08 0.08 0.01 0.02 42 1 -0.02 0.02 0.01 0.01 -0.03 0.02 0.15 -0.11 -0.08 43 1 0.00 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 -0.18 0.12 0.13 45 1 0.35 0.07 -0.05 0.01 0.00 0.00 -0.03 -0.00 -0.01 46 1 -0.36 -0.20 0.42 0.02 0.02 -0.04 -0.03 -0.02 0.05 47 1 -0.30 -0.15 0.29 0.01 0.00 -0.00 -0.01 -0.00 -0.00 48 1 0.49 0.09 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1173.9206 1196.2087 1205.4457 Red. masses -- 1.7846 2.4630 1.3617 Frc consts -- 1.4490 2.0765 1.1658 IR Inten -- 49.7196 17.6259 11.1324 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 -0.03 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 -0.04 -0.00 -0.00 0.00 5 7 0.04 -0.05 -0.01 0.01 0.01 0.02 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.00 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 -0.01 -0.01 0.01 0.12 0.02 0.19 -0.01 -0.00 -0.01 11 6 -0.00 -0.00 -0.02 -0.05 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 -0.00 0.01 0.02 -0.04 0.05 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.01 0.01 0.00 0.03 -0.01 -0.00 -0.01 16 6 0.00 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 -0.08 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 0.06 -0.10 0.01 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 0.01 25 6 -0.08 -0.05 0.16 -0.01 -0.01 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 -0.02 0.01 -0.03 -0.20 0.02 -0.20 0.03 -0.00 0.02 33 1 0.00 -0.04 -0.01 -0.09 0.17 -0.03 0.00 -0.00 0.00 34 1 -0.07 0.16 0.00 0.09 -0.13 -0.03 -0.00 -0.00 -0.00 35 1 -0.01 0.03 0.02 -0.08 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.02 0.00 -0.01 0.17 0.04 0.00 -0.01 -0.00 37 1 0.00 -0.01 -0.02 0.00 -0.11 -0.16 0.00 0.01 0.01 38 1 0.02 0.00 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 39 1 0.04 0.00 0.03 -0.34 -0.02 -0.35 0.02 0.00 0.02 40 1 -0.01 -0.00 -0.00 0.27 0.02 0.14 -0.01 -0.00 -0.01 41 1 -0.08 -0.02 0.01 0.49 0.13 -0.08 -0.02 -0.01 0.00 42 1 -0.39 0.61 -0.10 0.01 0.01 -0.02 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 0.04 0.02 -0.05 -0.10 -0.04 0.09 44 1 -0.42 0.16 0.39 -0.05 0.02 0.04 -0.00 0.00 -0.00 45 1 0.00 0.00 0.00 0.04 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 -0.02 -0.02 0.05 -0.33 -0.23 0.51 48 1 0.00 0.00 -0.00 -0.06 -0.01 -0.01 -0.51 -0.07 -0.07 88 89 90 A A A Frequencies -- 1228.1050 1235.5885 1242.0333 Red. masses -- 2.5414 1.7576 1.8357 Frc consts -- 2.2584 1.5810 1.6685 IR Inten -- 32.8135 48.0729 2.5743 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 -0.00 6 7 0.04 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 -0.04 0.07 0.01 0.02 -0.03 9 7 -0.07 -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 -0.03 -0.01 0.02 11 6 -0.03 0.01 -0.01 0.02 -0.06 0.04 0.01 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 0.02 -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 -0.01 -0.00 0.00 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.01 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 0.01 -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 0.19 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 -0.01 0.01 32 1 0.02 -0.05 -0.00 -0.10 0.15 0.06 -0.00 -0.02 -0.05 33 1 -0.01 0.06 0.03 0.01 -0.12 -0.11 0.01 -0.02 0.02 34 1 0.00 -0.10 -0.05 0.02 0.29 0.17 -0.02 -0.04 -0.03 35 1 -0.03 0.02 -0.01 0.05 -0.11 -0.06 -0.00 0.04 0.04 36 1 -0.00 0.04 0.02 -0.01 -0.08 0.03 0.01 0.01 -0.03 37 1 -0.02 -0.03 -0.04 -0.02 0.07 0.11 0.02 -0.00 -0.02 38 1 -0.03 0.00 0.05 0.10 -0.00 -0.15 -0.02 0.00 0.02 39 1 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 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 0.03 0.00 0.02 -0.01 -0.00 -0.00 42 1 0.08 -0.09 -0.01 -0.35 0.43 0.03 0.13 -0.18 0.00 43 1 -0.42 -0.18 0.35 0.09 0.03 -0.08 0.49 0.20 -0.40 44 1 -0.07 0.05 0.05 0.37 -0.25 -0.25 -0.17 0.11 0.11 45 1 -0.35 -0.09 0.06 -0.20 -0.04 0.01 -0.44 -0.07 0.00 46 1 -0.32 -0.16 0.33 -0.10 -0.06 0.12 -0.18 -0.11 0.23 47 1 0.17 0.08 -0.13 0.02 0.01 -0.02 -0.04 -0.02 0.02 48 1 0.22 0.05 -0.04 -0.05 -0.01 -0.00 -0.26 -0.05 0.01 91 92 93 A A A Frequencies -- 1250.6672 1264.0888 1306.5252 Red. masses -- 2.4311 1.8303 3.9870 Frc consts -- 2.2405 1.7232 4.0099 IR Inten -- 16.6496 22.9397 76.3709 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 -0.02 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 0.00 -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 0.03 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 -0.18 17 6 -0.01 -0.00 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 0.02 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 -0.02 -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 -0.01 -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 0.09 -0.19 -0.09 -0.05 0.07 -0.00 -0.01 0.06 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 -0.34 -0.20 0.02 0.02 0.02 -0.03 -0.06 -0.05 35 1 -0.04 0.10 0.07 -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 0.20 0.01 0.15 41 1 0.02 0.01 -0.02 0.29 0.07 -0.05 -0.57 -0.19 0.27 42 1 -0.20 0.34 -0.08 0.00 -0.01 0.01 0.02 -0.01 -0.00 43 1 0.09 0.04 -0.07 -0.01 -0.01 0.01 -0.00 -0.00 0.01 44 1 0.39 -0.23 -0.27 -0.02 0.01 0.02 -0.01 0.01 0.01 45 1 -0.05 -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 0.03 47 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.05 -0.01 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 94 95 96 A A A Frequencies -- 1312.1932 1318.1538 1333.9304 Red. masses -- 3.5556 2.8947 1.8946 Frc consts -- 3.6071 2.9634 1.9862 IR Inten -- 16.6653 47.0110 10.3220 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 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 5 7 0.00 -0.03 0.02 -0.04 0.16 -0.09 -0.03 -0.05 0.07 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 -0.08 0.12 -0.02 -0.02 0.07 -0.04 8 7 -0.01 0.01 0.01 0.10 -0.03 -0.10 0.02 0.05 -0.08 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 -0.02 -0.01 -0.02 -0.05 -0.02 0.04 11 6 0.04 0.01 0.01 -0.01 0.04 0.01 0.01 -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 -0.04 -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 -0.00 0.04 0.02 -0.04 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.04 18 6 0.23 0.00 0.17 0.02 0.00 0.02 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.03 20 6 0.01 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 0.02 0.02 -0.04 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 0.02 -0.08 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 -0.01 -0.04 0.06 26 6 -0.10 -0.00 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.03 0.01 -0.04 -0.00 0.00 -0.01 0.00 0.00 -0.00 28 6 0.05 0.03 -0.07 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 -0.01 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 0.00 -0.03 0.11 -0.21 -0.04 -0.23 0.77 0.27 33 1 0.02 -0.07 -0.02 -0.04 0.27 0.02 0.02 -0.11 0.06 34 1 -0.04 0.04 -0.01 0.13 -0.40 -0.04 -0.08 0.13 -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 0.15 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 -0.02 -0.00 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 -0.05 40 1 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.02 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 0.04 -0.06 0.01 0.12 -0.18 0.01 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 0.08 -0.11 -0.00 45 1 -0.48 -0.06 -0.07 -0.05 -0.01 -0.01 0.01 0.00 -0.00 46 1 0.25 0.20 -0.49 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 0.00 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 -- 1337.7778 1346.3312 1356.5269 Red. masses -- 2.1734 3.2335 2.8098 Frc consts -- 2.2917 3.4532 3.0463 IR Inten -- 5.4264 27.8661 15.2947 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 0.02 -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 0.01 0.01 -0.00 0.01 0.00 -0.01 5 7 0.00 0.00 -0.00 0.02 0.11 -0.09 -0.00 0.05 -0.01 6 7 0.01 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 -0.02 0.01 8 7 -0.00 -0.00 0.00 -0.02 -0.11 0.13 -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 -0.01 -0.02 -0.06 -0.01 0.07 11 6 -0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.02 -0.07 -0.05 12 6 -0.00 -0.00 0.00 0.01 -0.07 0.03 0.02 -0.05 -0.02 13 6 0.00 0.00 -0.00 -0.00 -0.05 0.17 0.05 0.04 -0.15 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 -0.01 -0.09 -0.00 -0.06 19 6 0.00 -0.00 0.00 -0.08 0.00 -0.07 0.08 -0.00 0.09 20 6 -0.00 -0.00 0.00 0.10 0.03 -0.05 -0.11 -0.03 0.04 21 6 -0.00 0.00 -0.00 -0.01 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 -0.00 -0.03 0.12 0.01 0.03 -0.12 24 6 0.01 -0.01 0.05 0.01 -0.00 0.01 0.08 -0.01 0.07 25 6 0.00 0.00 -0.00 0.03 0.04 -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 -0.10 0.00 0.00 -0.01 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 0.22 0.00 -0.00 0.00 0.01 -0.01 0.02 31 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.02 0.01 -0.00 0.24 0.15 0.05 0.51 0.35 33 1 -0.00 0.02 0.00 -0.14 0.62 0.10 -0.11 0.41 0.18 34 1 0.01 -0.01 0.00 0.13 -0.36 -0.04 0.07 -0.11 -0.02 35 1 -0.00 0.00 0.00 0.01 -0.05 -0.05 -0.01 -0.06 -0.10 36 1 0.00 0.00 -0.00 -0.00 -0.04 0.04 -0.02 -0.00 0.11 37 1 0.00 -0.00 -0.00 -0.04 0.01 0.02 -0.09 0.01 0.07 38 1 -0.00 -0.00 0.01 0.02 0.00 -0.04 -0.00 0.00 0.01 39 1 0.00 -0.00 0.00 -0.07 -0.00 -0.07 -0.00 -0.01 -0.00 40 1 0.00 -0.00 0.00 0.02 0.00 0.00 -0.08 -0.01 -0.05 41 1 -0.00 -0.00 0.00 -0.13 -0.03 0.01 0.09 0.02 -0.02 42 1 -0.01 0.01 -0.00 -0.16 0.27 -0.07 -0.03 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 0.01 -0.00 -0.08 0.11 -0.00 -0.03 0.03 0.01 45 1 0.44 0.07 0.01 -0.05 -0.01 -0.01 -0.21 -0.03 -0.02 46 1 -0.21 -0.13 0.29 0.02 0.01 -0.03 0.06 0.04 -0.10 47 1 0.23 0.18 -0.41 -0.03 -0.02 0.04 -0.15 -0.09 0.19 48 1 -0.53 -0.07 -0.08 0.04 0.01 0.00 0.16 0.02 0.02 100 101 102 A A A Frequencies -- 1360.9907 1373.2929 1397.1386 Red. masses -- 3.1803 1.5463 2.3688 Frc consts -- 3.4707 1.7182 2.7243 IR Inten -- 1.5839 9.9182 35.4333 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 -0.01 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 -0.01 0.02 0.02 5 7 -0.01 0.04 -0.01 0.05 -0.03 0.01 -0.05 -0.01 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 0.11 -0.00 8 7 -0.00 -0.04 0.04 -0.01 0.07 -0.06 0.02 -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 -0.01 -0.03 -0.01 11 6 0.02 -0.04 -0.02 -0.01 0.02 0.01 0.04 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 0.01 -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 0.14 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 0.00 0.00 -0.00 21 6 0.00 0.03 -0.03 0.00 -0.08 0.08 -0.02 0.13 -0.11 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 -0.00 -0.02 -0.04 0.04 0.02 0.12 -0.12 -0.04 26 6 0.03 0.00 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 -0.10 0.34 0.09 0.07 -0.15 -0.03 -0.23 -0.15 -0.28 33 1 -0.06 0.26 0.10 -0.20 0.62 0.35 -0.06 0.11 0.30 34 1 0.04 -0.13 -0.04 0.03 0.50 0.20 0.05 0.42 0.16 35 1 0.03 -0.03 -0.02 -0.02 0.01 0.00 0.03 0.04 0.07 36 1 -0.01 -0.02 0.06 0.01 -0.00 -0.03 -0.01 0.01 -0.03 37 1 -0.03 0.02 0.04 0.00 -0.02 -0.03 0.06 0.02 0.01 38 1 0.01 0.00 -0.01 0.10 0.01 -0.17 0.19 0.01 -0.32 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 -0.01 0.05 -0.04 -0.11 0.06 0.10 0.31 -0.26 -0.13 43 1 0.11 0.07 -0.18 0.00 0.00 -0.01 -0.01 -0.00 0.02 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 0.17 -0.36 0.01 0.01 -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 -- 1405.3267 1411.7150 1440.8771 Red. masses -- 1.5360 1.2305 1.3907 Frc consts -- 1.7873 1.4448 1.7011 IR Inten -- 22.8232 1.0663 172.1007 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 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.05 -0.03 5 7 -0.01 -0.01 0.03 0.00 -0.00 0.00 -0.03 0.02 0.02 6 7 -0.04 -0.01 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.02 0.03 -0.00 -0.00 0.00 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 0.06 0.03 -0.02 0.02 -0.00 -0.01 -0.02 0.11 -0.00 11 6 -0.11 0.00 -0.08 -0.04 0.01 -0.02 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 -0.01 -0.02 14 6 0.04 0.04 0.04 0.02 -0.08 -0.10 -0.01 -0.01 -0.01 15 6 0.05 -0.01 0.06 0.01 -0.01 0.03 -0.01 -0.00 0.00 16 6 0.02 0.00 0.01 0.01 0.00 0.00 0.03 0.00 0.03 17 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 20 6 0.03 0.01 0.00 0.01 0.00 0.00 0.04 0.01 0.01 21 6 -0.01 0.04 -0.03 -0.00 0.00 -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 -0.04 -0.01 0.00 -0.00 -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 0.66 -0.11 0.51 0.24 -0.06 0.18 -0.10 0.08 -0.05 33 1 0.01 -0.08 0.02 0.00 -0.01 -0.01 -0.01 -0.03 0.12 34 1 0.00 0.18 0.07 -0.00 0.01 0.01 0.04 0.27 0.12 35 1 -0.14 -0.15 -0.20 0.07 0.48 0.25 0.08 0.03 0.08 36 1 0.10 -0.07 -0.10 -0.23 0.31 0.37 -0.05 0.05 0.08 37 1 -0.12 -0.10 -0.17 -0.02 0.13 0.53 0.07 0.04 0.04 38 1 -0.04 -0.01 0.05 0.05 0.01 -0.09 -0.47 -0.05 0.75 39 1 0.02 -0.00 0.03 0.01 -0.00 0.01 0.03 -0.01 0.05 40 1 0.04 -0.00 0.04 0.01 -0.00 0.02 0.03 -0.01 0.06 41 1 -0.04 -0.01 0.02 -0.02 -0.01 0.01 -0.07 -0.03 0.04 42 1 0.09 -0.08 -0.03 0.01 -0.01 -0.00 0.01 0.02 -0.03 43 1 0.02 0.01 -0.03 0.01 0.01 -0.01 0.00 -0.00 -0.00 44 1 -0.05 0.02 0.05 -0.01 0.00 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 0.00 -0.01 0.00 0.00 -0.00 48 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1450.8851 1460.4806 1488.4727 Red. masses -- 3.0953 3.8199 1.4797 Frc consts -- 3.8390 4.8006 1.9315 IR Inten -- 14.9565 27.0211 30.7297 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 -0.01 0.02 0.01 0.01 -0.01 -0.00 5 7 0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.09 -0.07 -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 -0.03 0.02 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 -0.06 0.06 -0.01 0.01 -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 0.04 -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 -0.18 -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 -0.06 0.04 0.05 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 0.06 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -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 0.02 0.01 33 1 -0.00 -0.01 0.01 -0.01 -0.08 0.11 -0.09 -0.19 0.54 34 1 0.01 -0.00 0.00 0.19 -0.28 -0.05 0.69 -0.25 0.20 35 1 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.03 -0.00 0.02 36 1 -0.00 0.00 -0.00 0.03 -0.06 -0.03 -0.01 -0.01 0.04 37 1 0.01 0.00 0.00 -0.02 -0.02 -0.05 -0.00 -0.00 -0.01 38 1 -0.00 -0.00 0.00 0.17 0.02 -0.29 -0.07 -0.01 0.11 39 1 -0.00 0.00 -0.00 0.09 -0.03 0.24 -0.02 0.00 -0.03 40 1 -0.00 0.00 -0.00 0.12 -0.05 0.32 -0.01 0.00 -0.02 41 1 0.00 0.00 -0.00 -0.42 -0.15 0.26 0.03 0.01 -0.03 42 1 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.04 -0.09 0.05 43 1 -0.11 -0.04 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.06 0.03 0.05 45 1 -0.49 -0.04 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 1 0.08 0.13 -0.35 0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 0.06 0.13 -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 -- 1495.7023 1499.7631 1506.7333 Red. masses -- 2.0704 1.0541 1.1077 Frc consts -- 2.7289 1.3969 1.4817 IR Inten -- 23.8906 6.2613 12.3710 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 0.15 -0.12 -0.05 -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 -0.07 0.08 0.02 0.00 -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 -0.00 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 0.03 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 11 6 0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.03 0.02 -0.02 12 6 -0.02 0.00 0.06 0.00 0.00 -0.00 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 -0.01 0.00 -0.01 -0.03 -0.03 0.02 -0.04 0.03 -0.02 15 6 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.02 -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 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.03 19 6 -0.00 -0.00 0.01 -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 -0.08 0.04 0.07 0.01 -0.00 -0.00 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 0.08 -0.07 -0.03 -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 -0.01 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 -0.01 0.00 -0.01 30 6 0.00 0.00 -0.00 0.01 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 -0.01 0.03 0.01 0.04 0.04 0.08 0.10 -0.04 0.05 33 1 -0.05 0.51 -0.46 0.00 -0.03 0.04 0.01 -0.05 0.03 34 1 -0.40 -0.11 -0.17 0.04 -0.01 0.01 0.02 0.01 0.01 35 1 0.13 -0.11 0.06 -0.03 -0.34 -0.17 0.55 -0.27 0.32 36 1 -0.06 0.06 0.09 -0.03 0.59 -0.20 -0.20 -0.14 0.46 37 1 0.14 0.04 -0.07 0.61 0.26 0.06 0.20 -0.02 -0.40 38 1 -0.12 -0.01 0.22 0.03 0.00 -0.05 0.05 0.01 -0.08 39 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 40 1 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 42 1 0.04 -0.15 0.08 -0.00 0.01 -0.00 -0.01 0.02 -0.01 43 1 0.00 0.00 -0.00 0.02 0.01 -0.01 0.04 0.01 -0.01 44 1 -0.20 0.10 0.16 0.01 -0.01 -0.01 0.02 -0.01 -0.02 45 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.03 0.01 -0.00 46 1 0.00 0.00 -0.00 0.01 0.01 -0.02 0.02 0.02 -0.04 47 1 0.00 0.00 -0.00 0.01 0.01 -0.02 0.02 0.01 -0.03 48 1 0.00 0.00 -0.00 0.02 0.00 -0.00 0.03 0.01 -0.01 112 113 114 A A A Frequencies -- 1511.5603 1532.2706 1556.1212 Red. masses -- 3.3257 3.3192 3.7725 Frc consts -- 4.4769 4.5916 5.3822 IR Inten -- 1.0962 143.7638 91.0172 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 0.04 6 7 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 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 -0.15 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 0.10 0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.11 -0.05 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 -0.12 -0.09 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.09 0.01 -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 -0.04 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 0.06 -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 0.00 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 -0.03 -0.00 -0.01 -0.01 0.02 0.00 0.01 -0.00 0.00 33 1 0.00 -0.02 0.00 -0.01 0.05 0.01 -0.02 0.17 -0.11 34 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.17 0.10 -0.05 35 1 0.20 -0.14 0.09 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.09 0.08 0.15 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.19 0.05 -0.11 -0.02 -0.01 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.01 -0.00 -0.00 -0.03 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 -0.31 -0.08 0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.42 -0.23 -0.33 45 1 -0.23 -0.05 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.25 -0.16 0.35 -0.00 -0.00 0.00 -0.01 -0.00 0.01 47 1 -0.21 -0.13 0.28 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.33 -0.08 0.06 -0.00 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1562.2399 1563.3664 1605.6495 Red. masses -- 7.8949 3.3951 6.8920 Frc consts -- 11.3525 4.8891 10.4688 IR Inten -- 30.9527 42.3873 0.1252 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 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.35 -0.12 0.17 -0.03 -0.01 0.01 -0.08 -0.03 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.01 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 -0.02 -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 0.52 0.15 -0.16 0.09 0.02 -0.02 0.12 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 0.05 0.05 -0.14 -0.15 -0.07 0.16 -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 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.05 -0.04 0.12 0.04 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 -0.06 0.01 -0.05 0.18 0.06 -0.09 0.16 -0.08 0.34 25 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.09 0.01 0.04 -0.12 -0.01 -0.05 -0.17 0.02 -0.16 27 6 0.01 -0.02 0.06 -0.01 -0.03 0.09 -0.01 0.07 -0.23 28 6 -0.02 0.02 -0.09 -0.05 -0.05 0.13 -0.01 -0.08 0.24 29 6 -0.07 0.00 -0.05 -0.14 -0.02 -0.03 0.17 -0.01 0.14 30 6 0.06 -0.03 0.12 0.13 0.05 -0.07 -0.14 0.07 -0.28 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.02 32 1 -0.40 0.01 -0.26 -0.05 0.00 -0.03 -0.10 -0.00 -0.07 33 1 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 34 1 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 35 1 0.10 -0.03 0.06 0.02 -0.01 0.01 0.02 -0.00 0.01 36 1 -0.08 0.12 0.12 -0.02 0.02 0.02 -0.01 0.02 0.02 37 1 0.12 0.03 -0.01 0.02 0.01 -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 0.00 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 0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.09 0.01 0.03 -0.21 -0.06 0.06 0.03 -0.00 0.06 44 1 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 -0.24 -0.05 0.01 0.48 0.09 -0.01 0.28 0.10 -0.15 46 1 0.07 0.03 -0.04 0.23 0.12 -0.24 -0.27 -0.09 0.12 47 1 -0.11 -0.03 0.03 0.26 0.15 -0.30 0.31 0.13 -0.20 48 1 0.10 0.03 -0.05 0.42 0.07 0.01 -0.27 -0.09 0.12 118 119 120 A A A Frequencies -- 1640.4727 1659.1124 1667.5519 Red. masses -- 8.4234 5.6961 7.3729 Frc consts -- 13.3560 9.2381 12.0794 IR Inten -- 68.4667 146.0378 149.1803 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 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 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 0.28 0.03 0.14 18 6 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.06 0.05 -0.28 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.09 -0.24 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 0.23 0.04 0.02 24 6 0.00 0.00 -0.00 -0.18 -0.06 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.30 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.10 -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 -0.28 -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 -0.00 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 -0.27 -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 -0.01 -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 0.13 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.36 0.03 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2336.9341 3066.3088 3097.8680 Red. masses -- 12.6833 1.0358 1.0840 Frc consts -- 40.8107 5.7380 6.1293 IR Inten -- 198.3715 28.6145 4.8734 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 0.00 -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 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -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 0.24 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.58 -0.40 0.69 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 -0.02 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 -0.05 35 1 -0.00 0.00 -0.00 -0.27 -0.18 0.32 0.06 0.04 -0.07 36 1 -0.00 0.00 0.00 0.54 0.08 0.23 0.01 -0.00 0.01 37 1 -0.00 -0.00 -0.00 -0.25 0.58 -0.21 -0.02 0.03 -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 -- 3103.7147 3136.9191 3164.9113 Red. masses -- 1.0625 1.1029 1.1023 Frc consts -- 6.0304 6.3941 6.5056 IR Inten -- 24.5614 34.5226 15.0606 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 -0.01 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 -0.05 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 -0.06 -0.04 0.07 -0.02 -0.01 0.02 -0.06 -0.04 0.08 33 1 0.85 0.17 0.11 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.19 -0.17 0.39 -0.00 -0.00 0.00 0.01 0.01 -0.02 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 0.00 -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 -- 3177.5356 3206.6544 3213.4149 Red. masses -- 1.1042 1.0882 1.0904 Frc consts -- 6.5685 6.5926 6.6339 IR Inten -- 1.4464 8.4516 4.6847 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 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 28 6 0.00 -0.00 0.00 0.04 -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 0.03 -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 -0.45 -0.09 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.35 -0.31 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 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.01 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 -0.26 0.78 0.00 0.01 -0.04 46 1 -0.00 0.00 -0.00 -0.02 0.00 -0.02 -0.27 0.01 -0.18 47 1 -0.00 0.00 -0.00 -0.46 0.01 -0.31 0.06 -0.00 0.04 48 1 -0.00 -0.00 0.00 -0.00 -0.02 0.07 -0.03 -0.30 0.89 130 131 132 A A A Frequencies -- 3222.0267 3223.5201 3233.9879 Red. masses -- 1.0955 1.0895 1.0937 Frc consts -- 6.7010 6.6699 6.7397 IR Inten -- 9.1283 1.4553 1.2966 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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 -0.04 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 0.32 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 0.80 -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 -0.01 -0.18 0.53 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 0.79 -0.02 0.52 47 1 0.69 -0.02 0.45 -0.00 0.00 -0.00 -0.04 0.00 -0.03 48 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.10 0.30 133 134 135 A A A Frequencies -- 3236.2685 3240.3726 3271.6480 Red. masses -- 1.0937 1.0937 1.0964 Frc consts -- 6.7488 6.7659 6.9145 IR Inten -- 4.0089 0.5493 4.0270 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 0.05 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 -0.26 0.61 0.07 0.03 -0.07 0.00 0.00 0.00 40 1 -0.06 -0.03 0.07 -0.62 -0.31 0.71 -0.00 -0.00 0.00 41 1 0.17 -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 0.10 0.09 -0.23 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 -0.01 0.68 -0.67 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 -- 3278.9975 3279.4653 3578.4117 Red. masses -- 1.1005 1.0947 1.0674 Frc consts -- 6.9713 6.9365 8.0532 IR Inten -- 1.1842 4.0718 473.6940 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 0.03 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 -0.02 0.02 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 -0.32 0.82 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 0.19 -0.18 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 -- 6704.93427******************** X 0.99972 0.01809 -0.01514 Y -0.01151 0.93434 0.35619 Z 0.02059 -0.35592 0.93429 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01292 0.00298 0.00283 Rotational constants (GHZ): 0.26917 0.06219 0.05898 Zero-point vibrational energy 939838.5 (Joules/Mol) 224.62679 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.72 24.08 32.12 52.99 58.80 (Kelvin) 69.30 80.66 97.02 102.97 137.47 176.86 198.32 208.37 233.39 266.73 287.20 305.96 324.00 341.58 344.58 397.29 406.83 410.58 430.42 458.89 487.81 510.25 553.11 571.69 586.90 589.22 638.12 673.22 691.97 743.72 757.82 772.91 817.36 818.76 838.32 844.83 879.42 885.03 897.22 918.08 948.71 951.88 986.36 994.91 1015.47 1033.45 1056.08 1078.61 1097.53 1112.21 1116.12 1119.59 1199.74 1211.00 1220.06 1236.68 1246.65 1255.01 1298.84 1313.09 1322.24 1388.52 1401.75 1402.36 1410.38 1416.48 1435.81 1455.81 1480.88 1485.31 1490.80 1528.80 1543.43 1592.55 1608.75 1627.29 1646.44 1671.83 1682.39 1689.01 1721.08 1734.37 1766.97 1777.74 1787.01 1799.43 1818.74 1879.80 1887.95 1896.53 1919.23 1924.76 1937.07 1951.74 1958.16 1975.86 2010.17 2021.95 2031.14 2073.10 2087.50 2101.31 2141.58 2151.98 2157.82 2167.85 2174.80 2204.60 2238.91 2247.71 2249.34 2310.17 2360.27 2387.09 2399.24 3362.33 4411.73 4457.14 4465.55 4513.33 4553.60 4571.76 4613.66 4623.39 4635.78 4637.93 4652.99 4656.27 4662.17 4707.17 4717.75 4718.42 5148.54 Zero-point correction= 0.357966 (Hartree/Particle) Thermal correction to Energy= 0.384501 Thermal correction to Enthalpy= 0.385445 Thermal correction to Gibbs Free Energy= 0.297240 Sum of electronic and zero-point Energies= -1795.082482 Sum of electronic and thermal Energies= -1795.055946 Sum of electronic and thermal Enthalpies= -1795.055002 Sum of electronic and thermal Free Energies= -1795.143207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.278 101.832 185.643 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.030 Vibrational 239.500 95.870 104.499 Vibration 1 0.593 1.987 7.835 Vibration 2 0.593 1.986 6.988 Vibration 3 0.593 1.985 6.416 Vibration 4 0.594 1.982 5.423 Vibration 5 0.594 1.981 5.217 Vibration 6 0.595 1.978 4.891 Vibration 7 0.596 1.975 4.591 Vibration 8 0.598 1.970 4.227 Vibration 9 0.598 1.968 4.110 Vibration 10 0.603 1.952 3.543 Vibration 11 0.610 1.930 3.054 Vibration 12 0.614 1.916 2.834 Vibration 13 0.616 1.908 2.739 Vibration 14 0.622 1.889 2.524 Vibration 15 0.631 1.860 2.273 Vibration 16 0.638 1.840 2.137 Vibration 17 0.644 1.822 2.021 Vibration 18 0.650 1.803 1.917 Vibration 19 0.656 1.783 1.822 Vibration 20 0.657 1.780 1.807 Vibration 21 0.678 1.718 1.558 Vibration 22 0.682 1.706 1.517 Vibration 23 0.683 1.701 1.501 Vibration 24 0.692 1.675 1.422 Vibration 25 0.705 1.637 1.316 Vibration 26 0.719 1.597 1.217 Vibration 27 0.730 1.566 1.145 Vibration 28 0.753 1.503 1.022 Vibration 29 0.764 1.476 0.972 Vibration 30 0.772 1.453 0.934 Vibration 31 0.774 1.450 0.928 Vibration 32 0.803 1.375 0.816 Vibration 33 0.825 1.321 0.743 Vibration 34 0.837 1.292 0.708 Vibration 35 0.872 1.213 0.617 Vibration 36 0.882 1.191 0.595 Vibration 37 0.892 1.168 0.571 Vibration 38 0.924 1.100 0.508 Vibration 39 0.925 1.098 0.506 Vibration 40 0.939 1.069 0.480 Vibration 41 0.944 1.059 0.472 Vibration 42 0.970 1.008 0.431 Vibration 43 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.190203-136 -136.720783 -314.811238 Total V=0 0.854683D+28 27.931805 64.315357 Vib (Bot) 0.191706-152 -152.717365 -351.644728 Vib (Bot) 1 0.189612D+02 1.277865 2.942394 Vib (Bot) 2 0.123767D+02 1.092606 2.515819 Vib (Bot) 3 0.927885D+01 0.967494 2.227738 Vib (Bot) 4 0.561880D+01 0.749644 1.726118 Vib (Bot) 5 0.506275D+01 0.704386 1.621909 Vib (Bot) 6 0.429260D+01 0.632720 1.456892 Vib (Bot) 7 0.368506D+01 0.566444 1.304285 Vib (Bot) 8 0.305966D+01 0.485673 1.118304 Vib (Bot) 9 0.288104D+01 0.459549 1.058151 Vib (Bot) 10 0.214967D+01 0.332371 0.765313 Vib (Bot) 11 0.166135D+01 0.220462 0.507633 Vib (Bot) 12 0.147602D+01 0.169093 0.389350 Vib (Bot) 13 0.140214D+01 0.146793 0.338003 Vib (Bot) 14 0.124541D+01 0.095313 0.219465 Vib (Bot) 15 0.108139D+01 0.033981 0.078244 Vib (Bot) 16 0.999034D+00 -0.000420 -0.000966 Vib (Bot) 17 0.932987D+00 -0.030125 -0.069364 Vib (Bot) 18 0.876462D+00 -0.057267 -0.131862 Vib (Bot) 19 0.826890D+00 -0.082552 -0.190084 Vib (Bot) 20 0.818905D+00 -0.086766 -0.199787 Vib (Bot) 21 0.697678D+00 -0.156345 -0.359998 Vib (Bot) 22 0.678956D+00 -0.168158 -0.387199 Vib (Bot) 23 0.671819D+00 -0.172748 -0.397766 Vib (Bot) 24 0.636010D+00 -0.196536 -0.452541 Vib (Bot) 25 0.589766D+00 -0.229320 -0.528029 Vib (Bot) 26 0.548003D+00 -0.261217 -0.601475 Vib (Bot) 27 0.518666D+00 -0.285112 -0.656495 Vib (Bot) 28 0.468861D+00 -0.328956 -0.757449 Vib (Bot) 29 0.449443D+00 -0.347326 -0.799747 Vib (Bot) 30 0.434394D+00 -0.362116 -0.833804 Vib (Bot) 31 0.432163D+00 -0.364352 -0.838951 Vib (Bot) 32 0.388681D+00 -0.410407 -0.944997 Vib (Bot) 33 0.361118D+00 -0.442350 -1.018549 Vib (Bot) 34 0.347466D+00 -0.459087 -1.057087 Vib (Bot) 35 0.313152D+00 -0.504245 -1.161067 Vib (Bot) 36 0.304567D+00 -0.516317 -1.188865 Vib (Bot) 37 0.295709D+00 -0.529135 -1.218379 Vib (Bot) 38 0.271423D+00 -0.566353 -1.304076 Vib (Bot) 39 0.270701D+00 -0.567510 -1.306741 Vib (Bot) 40 0.260828D+00 -0.583646 -1.343895 Vib (Bot) 41 0.257641D+00 -0.588985 -1.356189 Vib (Bot) 42 0.241468D+00 -0.617141 -1.421020 Vib (Bot) 43 0.238961D+00 -0.621673 -1.431455 Vib (V=0) 0.861437D+12 11.935223 27.481867 Vib (V=0) 1 0.194678D+02 1.289316 2.968760 Vib (V=0) 2 0.128868D+02 1.110146 2.556206 Vib (V=0) 3 0.979231D+01 0.990885 2.281598 Vib (V=0) 4 0.614100D+01 0.788239 1.814988 Vib (V=0) 5 0.558738D+01 0.747208 1.720510 Vib (V=0) 6 0.482162D+01 0.683193 1.573110 Vib (V=0) 7 0.421882D+01 0.625191 1.439556 Vib (V=0) 8 0.360025D+01 0.556332 1.281002 Vib (V=0) 9 0.342410D+01 0.534547 1.230840 Vib (V=0) 10 0.270705D+01 0.432496 0.995860 Vib (V=0) 11 0.223496D+01 0.349271 0.804225 Vib (V=0) 12 0.205841D+01 0.313532 0.721933 Vib (V=0) 13 0.198863D+01 0.298553 0.687444 Vib (V=0) 14 0.184203D+01 0.265297 0.610869 Vib (V=0) 15 0.169138D+01 0.228242 0.525548 Vib (V=0) 16 0.161717D+01 0.208756 0.480678 Vib (V=0) 17 0.155852D+01 0.192712 0.443736 Vib (V=0) 18 0.150905D+01 0.178704 0.411481 Vib (V=0) 19 0.146631D+01 0.166224 0.382746 Vib (V=0) 20 0.145948D+01 0.164199 0.378082 Vib (V=0) 21 0.135834D+01 0.133010 0.306266 Vib (V=0) 22 0.134320D+01 0.128140 0.295053 Vib (V=0) 23 0.133746D+01 0.126281 0.290773 Vib (V=0) 24 0.130902D+01 0.116945 0.269276 Vib (V=0) 25 0.127319D+01 0.104893 0.241526 Vib (V=0) 26 0.124183D+01 0.094061 0.216584 Vib (V=0) 27 0.122043D+01 0.086512 0.199200 Vib (V=0) 28 0.118544D+01 0.073880 0.170116 Vib (V=0) 29 0.117231D+01 0.069042 0.158975 Vib (V=0) 30 0.116234D+01 0.065334 0.150438 Vib (V=0) 31 0.116088D+01 0.064788 0.149180 Vib (V=0) 32 0.113330D+01 0.054346 0.125136 Vib (V=0) 33 0.111677D+01 0.047964 0.110442 Vib (V=0) 34 0.110888D+01 0.044884 0.103349 Vib (V=0) 35 0.108997D+01 0.037414 0.086150 Vib (V=0) 36 0.108546D+01 0.035613 0.082002 Vib (V=0) 37 0.108090D+01 0.033785 0.077793 Vib (V=0) 38 0.106892D+01 0.028945 0.066649 Vib (V=0) 39 0.106858D+01 0.028806 0.066327 Vib (V=0) 40 0.106394D+01 0.026918 0.061981 Vib (V=0) 41 0.106248D+01 0.026319 0.060602 Vib (V=0) 42 0.105525D+01 0.023357 0.053781 Vib (V=0) 43 0.105417D+01 0.022910 0.052752 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.276209D+08 7.441238 17.134084 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000002414 -0.000001792 2 9 0.000000355 -0.000002182 -0.000000543 3 9 -0.000000073 0.000000471 -0.000000087 4 8 -0.000000218 0.000001159 0.000000468 5 7 -0.000000178 -0.000000899 0.000002317 6 7 0.000000286 0.000000000 -0.000001219 7 7 -0.000000459 0.000000157 0.000003124 8 7 -0.000000461 -0.000001117 0.000004319 9 7 -0.000000333 0.000002706 -0.000000062 10 6 -0.000000034 -0.000000049 0.000000067 11 6 0.000000202 -0.000000379 -0.000001386 12 6 -0.000000005 -0.000001144 0.000001088 13 6 -0.000000041 0.000000065 -0.000000015 14 6 0.000000182 0.000000784 -0.000002309 15 6 0.000000129 -0.000000870 -0.000001213 16 6 0.000000218 -0.000000967 -0.000000269 17 6 -0.000000185 0.000001277 0.000000336 18 6 0.000000362 -0.000000745 -0.000001053 19 6 0.000000159 -0.000000887 -0.000000282 20 6 -0.000000185 0.000001445 0.000000253 21 6 -0.000000127 -0.000001847 0.000003186 22 6 0.000000457 -0.000001998 -0.000001668 23 6 -0.000000054 0.000000351 -0.000000077 24 6 0.000000156 -0.000000010 -0.000000953 25 6 -0.000000445 -0.000000032 0.000004074 26 6 0.000000117 -0.000000604 -0.000001194 27 6 -0.000000152 0.000001272 -0.000000481 28 6 0.000000051 0.000000039 -0.000000785 29 6 -0.000000339 0.000002012 -0.000000401 30 6 -0.000000074 0.000001415 -0.000000507 31 6 -0.000000146 0.000002160 -0.000000302 32 1 0.000000382 -0.000001211 -0.000001677 33 1 0.000000023 -0.000001204 0.000001142 34 1 0.000000194 -0.000002147 0.000000751 35 1 0.000000043 0.000001651 -0.000001997 36 1 0.000000159 0.000001095 -0.000002334 37 1 0.000000358 0.000000525 -0.000003292 38 1 -0.000000341 0.000001171 0.000001429 39 1 -0.000000367 0.000002112 0.000000530 40 1 0.000000291 -0.000001725 -0.000000550 41 1 -0.000000383 0.000002374 0.000000462 42 1 -0.000000013 -0.000002690 0.000002842 43 1 0.000000544 -0.000002745 -0.000001786 44 1 -0.000000748 0.000000771 0.000004915 45 1 0.000000418 -0.000001586 -0.000001544 46 1 -0.000000179 0.000001775 -0.000000435 47 1 0.000000218 -0.000000368 -0.000001070 48 1 -0.000000396 0.000003030 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004915 RMS 0.000001349 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000165 RMS 0.000000029 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 --- 0.00080 0.00226 0.00252 0.00333 0.00463 Eigenvalues --- 0.00578 0.00900 0.01088 0.01443 0.01505 Eigenvalues --- 0.01576 0.01648 0.01731 0.01749 0.01758 Eigenvalues --- 0.01864 0.01933 0.02210 0.02240 0.02316 Eigenvalues --- 0.02345 0.02398 0.02399 0.02490 0.02493 Eigenvalues --- 0.02690 0.02721 0.02848 0.02864 0.03359 Eigenvalues --- 0.03707 0.03741 0.03789 0.04232 0.04412 Eigenvalues --- 0.04566 0.04656 0.04773 0.04901 0.05219 Eigenvalues --- 0.05406 0.05791 0.06127 0.06519 0.07258 Eigenvalues --- 0.07614 0.07942 0.08238 0.08259 0.09635 Eigenvalues --- 0.10029 0.10716 0.11155 0.11301 0.11716 Eigenvalues --- 0.11845 0.11980 0.12030 0.12255 0.12407 Eigenvalues --- 0.12837 0.13512 0.14186 0.14827 0.15657 Eigenvalues --- 0.16279 0.17397 0.17571 0.17691 0.17840 Eigenvalues --- 0.18276 0.18599 0.18926 0.19166 0.19429 Eigenvalues --- 0.19648 0.20172 0.20487 0.20706 0.20902 Eigenvalues --- 0.21780 0.22701 0.22996 0.23245 0.24399 Eigenvalues --- 0.25794 0.26287 0.26548 0.27035 0.28427 Eigenvalues --- 0.28536 0.29306 0.29831 0.30888 0.31457 Eigenvalues --- 0.33696 0.34091 0.34186 0.34517 0.34617 Eigenvalues --- 0.34747 0.35299 0.35490 0.35906 0.36063 Eigenvalues --- 0.36372 0.36646 0.36757 0.36806 0.36884 Eigenvalues --- 0.37343 0.37433 0.37468 0.37703 0.38104 Eigenvalues --- 0.38213 0.39092 0.40166 0.41453 0.42300 Eigenvalues --- 0.42442 0.42922 0.43859 0.44524 0.45823 Eigenvalues --- 0.46268 0.46626 0.47036 0.47137 0.48258 Eigenvalues --- 0.49104 0.49818 0.51446 0.52620 0.52967 Eigenvalues --- 0.56866 0.60318 1.23535 Angle between quadratic step and forces= 79.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33967 -0.00000 0.00000 -0.00000 -0.00000 3.33967 R2 3.25888 -0.00000 0.00000 -0.00000 -0.00000 3.25888 R3 2.57410 -0.00000 0.00000 -0.00000 -0.00000 2.57410 R4 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R5 2.67404 -0.00000 0.00000 -0.00000 -0.00000 2.67404 R6 1.84873 -0.00000 0.00000 -0.00000 -0.00000 1.84873 R7 2.57498 -0.00000 0.00000 -0.00000 -0.00000 2.57498 R8 2.75547 -0.00000 0.00000 -0.00000 -0.00000 2.75547 R9 2.54645 -0.00000 0.00000 -0.00000 -0.00000 2.54645 R10 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 R11 2.61701 0.00000 0.00000 0.00000 0.00000 2.61701 R12 2.50785 -0.00000 0.00000 -0.00000 -0.00000 2.50785 R13 2.50840 0.00000 0.00000 0.00000 0.00000 2.50840 R14 2.56792 0.00000 0.00000 0.00000 0.00000 2.56792 R15 2.20021 0.00000 0.00000 0.00000 0.00000 2.20021 R16 2.97133 0.00000 0.00000 0.00000 0.00000 2.97133 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90992 0.00000 0.00000 -0.00000 -0.00000 2.90992 R20 2.85807 0.00000 0.00000 0.00000 0.00000 2.85807 R21 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R22 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R23 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R24 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R25 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R26 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R27 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R28 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R29 2.62234 0.00000 0.00000 0.00000 0.00000 2.62234 R30 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R31 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R32 2.59809 -0.00000 0.00000 -0.00000 -0.00000 2.59809 R33 2.78612 -0.00000 0.00000 -0.00000 -0.00000 2.78612 R34 2.62612 0.00000 0.00000 0.00000 0.00000 2.62612 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65892 -0.00000 0.00000 -0.00000 -0.00000 2.65892 R41 2.65792 -0.00000 0.00000 -0.00000 -0.00000 2.65792 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.62223 0.00000 0.00000 -0.00000 -0.00000 2.62223 R44 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R45 2.62421 0.00000 0.00000 0.00000 0.00000 2.62421 R46 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R47 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R48 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R49 2.65558 0.00000 0.00000 0.00000 0.00000 2.65558 R50 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R51 2.70571 0.00000 0.00000 0.00000 0.00000 2.70571 A1 1.55726 0.00000 0.00000 0.00000 0.00000 1.55726 A2 1.87676 0.00000 0.00000 0.00000 0.00000 1.87676 A3 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A4 1.90635 0.00000 0.00000 0.00000 0.00000 1.90635 A5 2.27583 -0.00000 0.00000 -0.00000 -0.00000 2.27583 A6 1.96332 -0.00000 0.00000 0.00000 0.00000 1.96332 A7 1.79246 0.00000 0.00000 0.00000 0.00000 1.79246 A8 1.79271 -0.00000 0.00000 -0.00000 -0.00000 1.79271 A9 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A10 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A11 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A12 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A13 1.90960 -0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94472 0.00000 0.00000 0.00000 0.00000 1.94472 A16 1.97895 -0.00000 0.00000 -0.00000 -0.00000 1.97895 A17 1.85203 -0.00000 0.00000 -0.00000 -0.00000 1.85203 A18 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A19 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A20 1.86947 -0.00000 0.00000 -0.00000 -0.00000 1.86947 A21 1.95467 0.00000 0.00000 -0.00000 -0.00000 1.95467 A22 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A23 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A24 1.89597 -0.00000 0.00000 0.00000 0.00000 1.89597 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14622 -0.00000 0.00000 -0.00000 -0.00000 2.14622 A28 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A29 2.02756 0.00000 0.00000 0.00000 0.00000 2.02756 A30 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A31 1.93236 -0.00000 0.00000 -0.00000 -0.00000 1.93236 A32 1.91828 -0.00000 0.00000 -0.00000 -0.00000 1.91828 A33 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A34 1.89597 0.00000 0.00000 -0.00000 -0.00000 1.89597 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A38 2.19728 0.00000 0.00000 -0.00000 -0.00000 2.19728 A39 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A40 2.04045 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2.10449 A59 2.25148 -0.00000 0.00000 0.00000 0.00000 2.25148 A60 2.06887 0.00000 0.00000 -0.00000 -0.00000 2.06887 A61 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 A62 2.12966 -0.00000 0.00000 -0.00000 -0.00000 2.12966 A63 2.12530 -0.00000 0.00000 0.00000 0.00000 2.12530 A64 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A65 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A66 2.00357 -0.00000 0.00000 -0.00000 -0.00000 2.00357 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15655 -0.00000 0.00000 -0.00000 -0.00000 2.15655 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A71 2.07144 -0.00000 0.00000 -0.00000 -0.00000 2.07144 A72 2.11100 0.00000 0.00000 0.00000 0.00000 2.11100 A73 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A75 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A76 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A77 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A78 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A79 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A80 2.09138 0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D1 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.11339 0.00000 0.00000 0.00000 0.00000 3.11339 D3 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D4 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.79442 0.00000 0.00000 0.00000 0.00000 -2.79442 D6 -0.71685 -0.00000 0.00000 0.00000 0.00000 -0.71685 D7 1.40812 0.00000 0.00000 0.00000 0.00000 1.40812 D8 3.12140 -0.00000 0.00000 -0.00000 -0.00000 3.12140 D9 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D10 -0.99039 -0.00000 0.00000 -0.00000 -0.00000 -0.99039 D11 1.09958 -0.00000 0.00000 -0.00000 -0.00000 1.09957 D12 -3.12686 -0.00000 0.00000 -0.00000 -0.00000 -3.12686 D13 2.12820 -0.00000 0.00000 -0.00000 -0.00000 2.12820 D14 -2.06502 -0.00000 0.00000 -0.00000 -0.00000 -2.06502 D15 -0.00827 -0.00000 0.00000 -0.00000 -0.00000 -0.00827 D16 -0.00315 0.00000 0.00000 -0.00000 -0.00000 -0.00315 D17 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D18 -3.12373 0.00000 0.00000 0.00000 0.00000 -3.12373 D19 0.02402 -0.00000 0.00000 0.00000 0.00000 0.02402 D20 -0.00755 -0.00000 0.00000 -0.00000 -0.00000 -0.00755 D21 -3.11231 -0.00000 0.00000 -0.00000 -0.00000 -3.11232 D22 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00484 D23 -3.13424 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D24 0.00600 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D25 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D26 0.00634 -0.00000 0.00000 0.00000 0.00000 0.00634 D27 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D28 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92050 -0.00000 0.00000 -0.00000 -0.00000 -0.92050 D31 1.25430 0.00000 0.00000 -0.00000 -0.00000 1.25430 D32 -2.98164 -0.00000 0.00000 -0.00000 -0.00000 -2.98164 D33 -2.98819 -0.00000 0.00000 -0.00000 -0.00000 -2.98820 D34 -0.81339 0.00000 0.00000 -0.00000 -0.00000 -0.81339 D35 1.23385 -0.00000 0.00000 -0.00000 -0.00000 1.23385 D36 1.17380 0.00000 0.00000 -0.00000 -0.00000 1.17380 D37 -2.93458 0.00000 0.00000 -0.00000 -0.00000 -2.93458 D38 -0.88733 -0.00000 0.00000 -0.00000 -0.00000 -0.88733 D39 1.15072 0.00000 0.00000 0.00000 0.00000 1.15072 D40 -0.93553 -0.00000 0.00000 0.00000 0.00000 -0.93553 D41 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D42 -3.08563 0.00000 0.00000 -0.00000 -0.00000 -3.08563 D43 1.11131 0.00000 0.00000 -0.00000 -0.00000 1.11131 D44 -0.98877 0.00000 0.00000 -0.00000 -0.00000 -0.98877 D45 -0.97574 -0.00000 0.00000 -0.00000 -0.00000 -0.97574 D46 -3.06198 -0.00000 0.00000 -0.00000 -0.00000 -3.06198 D47 1.12113 -0.00000 0.00000 -0.00000 -0.00000 1.12113 D48 -3.09927 0.00000 0.00000 -0.00000 -0.00000 -3.09927 D49 0.04758 -0.00000 0.00000 -0.00000 -0.00000 0.04758 D50 1.12707 -0.00000 0.00000 -0.00000 -0.00000 1.12707 D51 -2.00927 -0.00000 0.00000 -0.00000 -0.00000 -2.00927 D52 -0.98866 0.00000 0.00000 -0.00000 -0.00000 -0.98866 D53 2.15819 0.00000 0.00000 -0.00000 -0.00000 2.15819 D54 1.12785 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97691 0.00000 0.00000 -0.00000 -0.00000 -0.97691 D56 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D58 3.09766 -0.00000 0.00000 -0.00000 -0.00000 3.09766 D59 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D60 -3.12103 -0.00000 0.00000 -0.00000 -0.00000 -3.12103 D61 1.05740 -0.00000 0.00000 -0.00000 -0.00000 1.05740 D62 -1.02969 -0.00000 0.00000 -0.00000 -0.00000 -1.02969 D63 1.96381 -0.00000 0.00000 -0.00001 -0.00001 1.96380 D64 -1.21711 -0.00000 0.00000 -0.00001 -0.00001 -1.21712 D65 -2.13021 -0.00000 0.00000 -0.00001 -0.00001 -2.13021 D66 0.97206 -0.00000 0.00000 -0.00001 -0.00001 0.97205 D67 -0.07322 -0.00000 0.00000 -0.00001 -0.00001 -0.07323 D68 3.02904 -0.00000 0.00000 -0.00001 -0.00001 3.02903 D69 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00062 D70 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D71 3.13594 -0.00000 0.00000 0.00000 0.00000 3.13594 D72 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D74 0.00702 -0.00000 0.00000 0.00000 0.00000 0.00702 D75 0.00430 0.00000 0.00000 -0.00000 -0.00000 0.00430 D76 -3.12965 -0.00000 0.00000 -0.00000 -0.00000 -3.12965 D77 -3.13887 0.00000 0.00000 -0.00000 -0.00000 -3.13887 D78 0.00289 0.00000 0.00000 -0.00000 -0.00000 0.00289 D79 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D80 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D81 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D82 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D83 3.13277 0.00000 0.00000 -0.00000 -0.00000 3.13277 D84 -0.00763 0.00000 0.00000 -0.00000 -0.00000 -0.00763 D85 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D86 -3.13823 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D87 3.13904 0.00000 0.00000 0.00000 0.00000 3.13905 D88 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D89 -3.07311 -0.00000 0.00000 -0.00004 -0.00004 -3.07315 D90 0.06917 -0.00000 0.00000 -0.00004 -0.00004 0.06914 D91 0.07134 -0.00000 0.00000 -0.00004 -0.00004 0.07130 D92 -3.06956 -0.00000 0.00000 -0.00004 -0.00004 -3.06960 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D95 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D100 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D101 -3.13801 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D102 0.00874 -0.00000 0.00000 -0.00001 -0.00001 0.00873 D103 0.00289 0.00000 0.00000 -0.00000 -0.00000 0.00289 D104 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D105 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D106 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D107 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D108 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D109 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D110 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D111 3.13490 -0.00000 0.00000 0.00000 0.00000 3.13490 D112 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00418 D113 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D114 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D119 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D120 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D121 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.488880D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7673 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7245 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3622 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3486 -DE/DX = 0.0 ! ! R5 R(4,10) 1.415 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9783 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3626 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4581 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3475 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2994 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3849 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3271 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3274 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3589 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1643 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5724 -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) 1.5124 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0932 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0891 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3984 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4005 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0906 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0927 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0933 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3877 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3948 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3748 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4744 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3897 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3887 -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) 1.407 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4065 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0811 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3876 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0845 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3887 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0832 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4065 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4053 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4318 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2246 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5306 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3684 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2255 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3955 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.49 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7004 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.715 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1701 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0996 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6326 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9745 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4123 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.492 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4242 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.3857 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1132 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.8944 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.6501 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.1128 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9941 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2675 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3376 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6311 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2716 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.266 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9694 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8592 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1708 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.4146 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7159 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9091 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8298 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6312 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2817 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3662 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7055 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.8947 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2424 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9093 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8482 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2278 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9369 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8339 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.4967 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9701 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.533 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.259 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.999 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.742 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.473 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.526 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.001 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5612 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8259 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6119 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4209 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5784 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0005 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5372 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.442 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0207 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7709 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6499 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5792 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7961 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6424 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5609 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9643 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3502 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.685 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9513 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8579 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1907 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9169 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2306 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8523 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9227 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2502 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8271 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6655 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1105 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2241 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9678 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9781 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3725 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3843 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2024 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6344 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.1085 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.0727 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.6793 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.8428 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0941 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.7453 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.001 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.1559 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.9366 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.3171 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.4739 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1807 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8284 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.9764 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.376 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4328 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3225 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.277 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5786 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.344 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9149 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3631 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9942 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.45 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8145 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.741 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.8661 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.8354 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.211 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.6039 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.6945 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.254 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.1389 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.8404 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.9314 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.6017 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.9273 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.7936 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.6732 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.6523 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.9056 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.4387 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.2357 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.575 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.7262 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5761 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.1227 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.6461 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.6551 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6208 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9729 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5544 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9232 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.483 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.9016 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8217 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5845 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9969 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.5174 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.7358 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0523 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.6945 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.1959 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.5509 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0358 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9854 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6761 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2735 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9646 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4024 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2462 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.316 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8439 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1657 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1068 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8836 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0595 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9911 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4947 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.437 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0113 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8079 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8542 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0349 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -176.0785 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 3.9612 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.085 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.8754 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9895 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.1009 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0008 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9088 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.968 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1232 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0993 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8095 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7951 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.5002 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1657 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5391 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8331 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0575 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1285 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9809 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0928 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9493 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.6168 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2398 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.019 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9263 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9082 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0372 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0199 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9764 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8371 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1193 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0565 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9871 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9979 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0415 -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 0.312130D+01 0.793356D+01 0.264635D+02 x -0.205362D+01 -0.521979D+01 -0.174113D+02 y -0.127775D+01 -0.324771D+01 -0.108332D+02 z 0.197295D+01 0.501474D+01 0.167274D+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 0.355902D+03 0.527392D+02 0.586803D+02 aniso 0.267603D+03 0.396547D+02 0.441218D+02 xx 0.486369D+03 0.720724D+02 0.801914D+02 yx 0.471921D+02 0.699314D+01 0.778092D+01 yy 0.229934D+03 0.340727D+02 0.379110D+02 zx -0.363461D+02 -0.538593D+01 -0.599266D+01 zy -0.621892D+02 -0.921549D+01 -0.102536D+02 zz 0.351403D+03 0.520725D+02 0.579385D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.81215467 -1.27665578 3.51084359 9 -2.43840668 0.56707420 7.40366467 9 -11.19191256 -0.79580106 7.95553212 8 -2.90737231 -0.27285750 -0.64493170 7 -2.70329098 4.70307614 1.87145580 7 2.77314178 -2.03194006 -0.84340491 7 -3.87238586 4.92845918 -0.41173035 7 -5.06725714 8.10508045 2.18954884 7 9.65483747 -2.25517367 -13.52346872 6 -2.29997683 -0.00131839 1.94501623 6 -0.42815976 -2.20106281 2.64231045 6 -0.99263893 2.59862091 2.35886919 6 -4.69740746 -0.21132208 3.58978948 6 -1.50106716 -4.79394895 1.87196863 6 2.18444175 -1.86147790 1.53435949 6 -4.66933451 0.07819209 6.21624683 6 -7.05282830 -0.72370656 2.49701321 6 5.33345605 -1.69473578 -1.26746642 6 -6.80378267 -0.10411955 7.72871637 6 -9.25420752 -0.92638693 3.93253032 6 -3.44704701 6.61009139 3.38621789 6 6.73319679 -1.26341338 0.87840149 6 -9.08631250 -0.60881774 6.53212334 6 6.29626428 -1.81638839 -3.87911141 6 -5.26989319 6.98951952 -0.11451188 6 8.89311431 -1.64309501 -4.42334502 6 4.59128865 -2.11175545 -5.89662377 6 9.76402567 -1.75341049 -6.89425911 6 5.44165082 -2.22592949 -8.37660545 6 8.03977919 -2.04614129 -8.89573235 6 8.92990594 -2.16186704 -11.44821366 1 -0.22764764 -2.15331839 4.69789485 1 0.60326536 2.74817299 1.05970259 1 -0.31494287 2.79425145 4.29238966 1 -1.68671986 -4.91515482 -0.17702236 1 -3.35461615 -5.10112215 2.72841113 1 -0.23520822 -6.29688107 2.51006605 1 -3.54540801 1.35665387 -1.24108700 1 -7.13329814 -0.97921905 0.46786718 1 -6.68221428 0.13931195 9.75710083 1 -11.06608970 -1.32391579 3.06429238 1 -2.76649111 6.83478143 5.29865312 1 8.73993042 -0.94038987 1.05933007 1 -6.46018727 7.70284162 -1.61399440 1 10.25656548 -1.42874784 -2.90841928 1 2.59020972 -2.24666491 -5.48732350 1 11.77059865 -1.61910856 -7.28794171 1 4.10776777 -2.45179747 -9.91609854 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.312130D+01 0.793356D+01 0.264635D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.312130D+01 0.793356D+01 0.264635D+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 0.355902D+03 0.527392D+02 0.586803D+02 aniso 0.267603D+03 0.396547D+02 0.441218D+02 xx 0.387879D+03 0.574778D+02 0.639527D+02 yx -0.547835D+01 -0.811808D+00 -0.903258D+00 yy 0.202519D+03 0.300102D+02 0.333909D+02 zx -0.604338D+02 -0.895537D+01 -0.996419D+01 zy 0.233290D+02 0.345700D+01 0.384643D+01 zz 0.477307D+03 0.707296D+02 0.786973D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\09-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7602080882,-1.786981 0646,2.5732077794\F,-3.5753301002,-1.1216117893,1.7503159657\F,-7.0520 189245,-1.1238931431,-1.4079929408\O,-0.8820821182,0.2640367651,-1.287 0770384\N,-2.1133842283,2.0638887249,0.7035941613\N,1.5493491714,-1.02 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