Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_chloroform.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-106793.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= 106795. 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=chloroform) ---------------------------------------------------------------------- 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=7,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00883 SCF Done: E(RB3LYP) = -1795.43953460 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92610 -24.72730 -24.71765 -19.15300 -14.43816 Alpha occ. eigenvalues -- -14.37687 -14.34551 -14.34125 -14.33887 -10.29134 Alpha occ. eigenvalues -- -10.28800 -10.27785 -10.26692 -10.26616 -10.24885 Alpha occ. eigenvalues -- -10.24760 -10.24067 -10.23804 -10.23724 -10.23120 Alpha occ. eigenvalues -- -10.22403 -10.22108 -10.21711 -10.21583 -10.21342 Alpha occ. eigenvalues -- -10.21029 -10.21011 -10.20994 -10.20502 -10.20439 Alpha occ. eigenvalues -- -10.18229 -7.98727 -5.95105 -5.94749 -5.94467 Alpha occ. eigenvalues -- -1.23463 -1.23033 -1.09372 -1.03734 -0.97752 Alpha occ. eigenvalues -- -0.91833 -0.91251 -0.88024 -0.87856 -0.85690 Alpha occ. eigenvalues -- -0.82631 -0.80975 -0.79974 -0.77388 -0.76707 Alpha occ. eigenvalues -- -0.76653 -0.74782 -0.73071 -0.67559 -0.65903 Alpha occ. eigenvalues -- -0.64172 -0.64078 -0.63968 -0.62808 -0.61113 Alpha occ. eigenvalues -- -0.60345 -0.59149 -0.56735 -0.56178 -0.54945 Alpha occ. eigenvalues -- -0.54348 -0.53808 -0.52147 -0.51876 -0.50106 Alpha occ. eigenvalues -- -0.49722 -0.48722 -0.47904 -0.47710 -0.46837 Alpha occ. eigenvalues -- -0.46710 -0.45967 -0.45424 -0.44936 -0.44498 Alpha occ. eigenvalues -- -0.44043 -0.43765 -0.43534 -0.43255 -0.42735 Alpha occ. eigenvalues -- -0.41642 -0.40672 -0.40235 -0.39471 -0.39027 Alpha occ. eigenvalues -- -0.38036 -0.37696 -0.37273 -0.36894 -0.36796 Alpha occ. eigenvalues -- -0.36512 -0.36189 -0.36050 -0.35333 -0.35066 Alpha occ. eigenvalues -- -0.33567 -0.32871 -0.30604 -0.29992 -0.29554 Alpha occ. eigenvalues -- -0.29266 -0.28550 -0.27871 -0.27478 -0.27205 Alpha occ. eigenvalues -- -0.26647 -0.25245 -0.23144 Alpha virt. eigenvalues -- -0.06658 -0.03404 -0.01982 -0.01704 -0.01028 Alpha virt. eigenvalues -- -0.00779 0.00546 0.03044 0.03333 0.03860 Alpha virt. eigenvalues -- 0.07416 0.07935 0.09235 0.10003 0.10355 Alpha virt. eigenvalues -- 0.11657 0.11866 0.12086 0.12935 0.13790 Alpha virt. eigenvalues -- 0.13908 0.14219 0.14473 0.14713 0.15838 Alpha virt. eigenvalues -- 0.16312 0.16544 0.16865 0.17374 0.17593 Alpha virt. eigenvalues -- 0.18029 0.18991 0.19121 0.20086 0.20468 Alpha virt. eigenvalues -- 0.20674 0.21359 0.21806 0.22892 0.23590 Alpha virt. eigenvalues -- 0.24227 0.24565 0.25162 0.26092 0.26841 Alpha virt. eigenvalues -- 0.28264 0.29304 0.29478 0.30241 0.31341 Alpha virt. eigenvalues -- 0.32294 0.32540 0.33576 0.34443 0.35676 Alpha virt. eigenvalues -- 0.36528 0.37232 0.37713 0.39266 0.39729 Alpha virt. eigenvalues -- 0.42069 0.42777 0.43690 0.43913 0.47137 Alpha virt. eigenvalues -- 0.47769 0.48802 0.49192 0.49882 0.50586 Alpha virt. eigenvalues -- 0.51011 0.51454 0.51548 0.52160 0.53208 Alpha virt. eigenvalues -- 0.53275 0.53584 0.53782 0.54062 0.55288 Alpha virt. eigenvalues -- 0.55810 0.56136 0.56250 0.57101 0.57340 Alpha virt. eigenvalues -- 0.57669 0.57913 0.58201 0.58628 0.59303 Alpha virt. eigenvalues -- 0.59407 0.59725 0.60535 0.61139 0.61364 Alpha virt. eigenvalues -- 0.62369 0.63213 0.63623 0.64227 0.64422 Alpha virt. eigenvalues -- 0.64612 0.64993 0.65229 0.65443 0.66474 Alpha virt. eigenvalues -- 0.67215 0.68379 0.69775 0.69948 0.71148 Alpha virt. eigenvalues -- 0.71713 0.72486 0.73143 0.73565 0.74462 Alpha virt. eigenvalues -- 0.75723 0.76326 0.77138 0.77255 0.77667 Alpha virt. eigenvalues -- 0.78102 0.78518 0.78755 0.79392 0.79751 Alpha virt. eigenvalues -- 0.80319 0.80857 0.81324 0.81702 0.82255 Alpha virt. eigenvalues -- 0.82650 0.82972 0.83385 0.84320 0.84926 Alpha virt. eigenvalues -- 0.85723 0.86080 0.86574 0.86912 0.87124 Alpha virt. eigenvalues -- 0.87688 0.88153 0.88719 0.89169 0.90307 Alpha virt. eigenvalues -- 0.91364 0.92170 0.92994 0.93631 0.94184 Alpha virt. eigenvalues -- 0.94488 0.94914 0.96179 0.97023 0.97500 Alpha virt. eigenvalues -- 0.97821 0.98481 0.99252 1.00492 1.01143 Alpha virt. eigenvalues -- 1.02524 1.03903 1.04281 1.06013 1.07765 Alpha virt. eigenvalues -- 1.09656 1.10655 1.11426 1.12102 1.13039 Alpha virt. eigenvalues -- 1.13901 1.14307 1.15528 1.16101 1.16699 Alpha virt. eigenvalues -- 1.17759 1.18401 1.20012 1.20778 1.21159 Alpha virt. eigenvalues -- 1.21939 1.22512 1.24744 1.25539 1.26521 Alpha virt. eigenvalues -- 1.27040 1.27384 1.29492 1.29838 1.31353 Alpha virt. eigenvalues -- 1.31639 1.32934 1.33769 1.34674 1.35210 Alpha virt. eigenvalues -- 1.35411 1.36505 1.36710 1.37091 1.37333 Alpha virt. eigenvalues -- 1.37979 1.38235 1.38707 1.39827 1.40499 Alpha virt. eigenvalues -- 1.41619 1.42615 1.42974 1.43646 1.44676 Alpha virt. eigenvalues -- 1.45672 1.46620 1.47309 1.48140 1.49197 Alpha virt. eigenvalues -- 1.50472 1.50999 1.52495 1.52588 1.54430 Alpha virt. eigenvalues -- 1.55633 1.57407 1.58640 1.61807 1.62418 Alpha virt. eigenvalues -- 1.63847 1.64997 1.66887 1.67691 1.69586 Alpha virt. eigenvalues -- 1.71083 1.71991 1.73581 1.74336 1.74832 Alpha virt. eigenvalues -- 1.75490 1.75858 1.76893 1.77086 1.78358 Alpha virt. eigenvalues -- 1.79196 1.79708 1.80144 1.80841 1.80984 Alpha virt. eigenvalues -- 1.81293 1.82211 1.83820 1.84244 1.85002 Alpha virt. eigenvalues -- 1.85960 1.87177 1.88060 1.88818 1.89911 Alpha virt. eigenvalues -- 1.90690 1.91048 1.91273 1.92410 1.92535 Alpha virt. eigenvalues -- 1.93019 1.93387 1.93829 1.94622 1.95427 Alpha virt. eigenvalues -- 1.96265 1.96369 1.96932 1.97200 1.98861 Alpha virt. eigenvalues -- 1.99251 2.00031 2.01825 2.02511 2.04090 Alpha virt. eigenvalues -- 2.04528 2.05055 2.05511 2.06235 2.07181 Alpha virt. eigenvalues -- 2.07415 2.08643 2.09601 2.10166 2.10953 Alpha virt. eigenvalues -- 2.11324 2.12006 2.13475 2.14261 2.14966 Alpha virt. eigenvalues -- 2.16223 2.17027 2.18662 2.19912 2.21252 Alpha virt. eigenvalues -- 2.21956 2.23047 2.23684 2.24688 2.24858 Alpha virt. eigenvalues -- 2.26154 2.26345 2.26865 2.27235 2.29120 Alpha virt. eigenvalues -- 2.29249 2.29995 2.30208 2.31105 2.31916 Alpha virt. eigenvalues -- 2.33620 2.34247 2.34806 2.36214 2.36993 Alpha virt. eigenvalues -- 2.37719 2.38830 2.39543 2.39984 2.40413 Alpha virt. eigenvalues -- 2.41073 2.43138 2.44524 2.44951 2.45817 Alpha virt. eigenvalues -- 2.46927 2.47905 2.48134 2.49127 2.49327 Alpha virt. eigenvalues -- 2.49777 2.51454 2.52555 2.53165 2.54770 Alpha virt. eigenvalues -- 2.55865 2.56242 2.56854 2.57346 2.57768 Alpha virt. eigenvalues -- 2.58047 2.58887 2.59270 2.60103 2.60597 Alpha virt. eigenvalues -- 2.60936 2.62983 2.64015 2.64855 2.65202 Alpha virt. eigenvalues -- 2.66610 2.67602 2.67878 2.68333 2.68866 Alpha virt. eigenvalues -- 2.70744 2.71903 2.74120 2.74588 2.75085 Alpha virt. eigenvalues -- 2.76084 2.77630 2.78272 2.79069 2.81417 Alpha virt. eigenvalues -- 2.81951 2.83098 2.83258 2.85829 2.87811 Alpha virt. eigenvalues -- 2.88582 2.90259 2.90369 2.92448 2.93400 Alpha virt. eigenvalues -- 2.95025 2.96958 3.00065 3.02924 3.03904 Alpha virt. eigenvalues -- 3.05075 3.05476 3.07356 3.09042 3.11380 Alpha virt. eigenvalues -- 3.12392 3.17017 3.17764 3.18765 3.18967 Alpha virt. eigenvalues -- 3.22781 3.24668 3.25436 3.29583 3.30915 Alpha virt. eigenvalues -- 3.34382 3.35201 3.37879 3.39306 3.44534 Alpha virt. eigenvalues -- 3.45587 3.46362 3.46826 3.48570 3.50919 Alpha virt. eigenvalues -- 3.52963 3.54586 3.55625 3.76716 3.77451 Alpha virt. eigenvalues -- 3.82324 3.94515 4.00747 4.04161 4.04914 Alpha virt. eigenvalues -- 4.06918 4.08465 4.12187 4.13051 4.14036 Alpha virt. eigenvalues -- 4.14784 4.17409 4.20373 4.26519 4.29991 Alpha virt. eigenvalues -- 4.33433 4.35487 4.39473 4.41324 4.41526 Alpha virt. eigenvalues -- 4.42484 4.46349 4.51070 4.56800 4.62222 Alpha virt. eigenvalues -- 4.62526 4.73878 4.83777 4.89318 5.27914 Alpha virt. eigenvalues -- 5.62908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.403334 -0.000063 -0.000000 -0.000027 0.000014 -0.083214 2 F -0.000063 9.106748 -0.000001 0.000014 -0.000463 -0.000000 3 F -0.000000 -0.000001 9.079735 0.000000 -0.000000 -0.000000 4 O -0.000027 0.000014 0.000000 8.224737 -0.005094 0.003575 5 N 0.000014 -0.000463 -0.000000 -0.005094 6.707910 0.000013 6 N -0.083214 -0.000000 -0.000000 0.003575 0.000013 6.907613 7 N -0.000001 -0.000003 -0.000000 -0.017094 0.259726 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000015 -0.073826 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001356 0.000723 0.000000 0.219963 -0.035179 -0.002998 11 C -0.061174 -0.006301 -0.000000 -0.059689 0.003370 -0.060158 12 C 0.002147 -0.004044 -0.000000 -0.040885 0.239575 -0.004010 13 C -0.000149 -0.057561 0.000029 -0.050955 -0.006463 0.000069 14 C 0.003044 0.000090 -0.000000 -0.004069 -0.000070 -0.006767 15 C 0.280657 -0.000025 0.000000 -0.003343 0.000307 0.437714 16 C -0.000076 0.269982 0.003301 0.003029 -0.000370 -0.000000 17 C 0.000004 0.002905 0.003099 -0.007767 0.000943 0.000001 18 C -0.077020 -0.000000 -0.000000 0.000304 -0.000004 0.406246 19 C -0.000001 -0.037409 -0.038023 -0.000053 -0.000037 0.000000 20 C -0.000000 -0.000010 -0.041612 0.000891 0.000001 0.000000 21 C -0.000001 0.000041 0.000000 -0.000208 0.385829 -0.000000 22 C 0.307834 0.000000 0.000000 -0.000010 -0.000000 -0.108046 23 C -0.000000 0.002472 0.292118 -0.000013 0.000010 0.000000 24 C 0.004087 -0.000000 0.000000 0.000015 -0.000000 -0.063085 25 C 0.000000 -0.000000 0.000000 0.000264 -0.101112 -0.000000 26 C 0.000278 0.000000 0.000000 0.000000 0.000000 0.005103 27 C 0.000137 -0.000000 0.000000 -0.000074 0.000000 -0.010561 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 -0.001164 0.014171 0.000000 0.003274 -0.000010 0.004032 33 H -0.001039 0.000156 0.000000 -0.000444 -0.036423 0.002902 34 H 0.001518 0.013715 0.000000 0.003497 -0.032846 0.000165 35 H 0.000262 -0.000002 -0.000000 0.008218 -0.000002 0.007296 36 H -0.000198 0.000004 0.000000 -0.000353 -0.000001 0.000283 37 H 0.001322 -0.000000 0.000000 0.000222 0.000001 -0.000354 38 H 0.000015 0.000001 0.000000 0.282141 -0.008243 0.000030 39 H 0.000000 -0.000020 -0.000022 0.021976 0.000048 -0.000000 40 H 0.000000 -0.000508 -0.001740 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001080 0.000003 -0.000001 0.000000 42 H -0.000000 0.000347 0.000000 0.000002 -0.043251 -0.000000 43 H -0.031135 0.000000 -0.000000 -0.000000 0.000000 0.004556 44 H 0.000000 -0.000000 0.000000 0.000004 0.005275 -0.000000 45 H -0.000032 0.000000 0.000000 0.000000 -0.000000 -0.000011 46 H 0.000149 -0.000000 -0.000000 0.000337 -0.000000 0.019011 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 -0.001356 -0.061174 0.002147 2 F -0.000003 0.000002 0.000000 0.000723 -0.006301 -0.004044 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017094 -0.000015 -0.000000 0.219963 -0.059689 -0.040885 5 N 0.259726 -0.073826 0.000000 -0.035179 0.003370 0.239575 6 N 0.000003 0.000000 -0.000000 -0.002998 -0.060158 -0.004010 7 N 6.828319 -0.059720 -0.000000 -0.000363 -0.000014 -0.054197 8 N -0.059720 6.733603 0.000000 -0.000165 0.000001 0.005110 9 N -0.000000 0.000000 6.725883 -0.000000 0.000000 0.000000 10 C -0.000363 -0.000165 -0.000000 4.918546 0.344439 0.330997 11 C -0.000014 0.000001 0.000000 0.344439 5.088257 -0.046721 12 C -0.054197 0.005110 0.000000 0.330997 -0.046721 5.020934 13 C -0.000822 -0.000325 -0.000000 0.277278 -0.059853 -0.060618 14 C -0.000001 -0.000000 -0.000000 -0.037986 0.360859 0.004761 15 C -0.000016 -0.000000 0.000000 -0.033545 0.321561 -0.007960 16 C -0.000024 -0.000042 0.000000 -0.051685 -0.000497 -0.005134 17 C 0.000604 -0.000069 -0.000000 -0.040843 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0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000175 -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 -0.000138 -0.000000 -0.000000 0.000000 0.000000 43 H 0.514610 -0.000000 0.002191 -0.000012 -0.000001 0.000000 44 H -0.000000 0.542257 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002191 -0.000000 0.593628 -0.000149 -0.005223 0.000016 46 H -0.000012 -0.000000 -0.000149 0.570446 0.000015 -0.005097 47 H -0.000001 0.000000 -0.005223 0.000015 0.575273 -0.000153 48 H 0.000000 0.000000 0.000016 -0.005097 -0.000153 0.575903 Mulliken charges: 1 1 S 0.251832 2 F -0.304962 3 F -0.295805 4 O -0.582374 5 N -0.259630 6 N -0.460094 7 N -0.321576 8 N -0.487202 9 N -0.521335 10 C 0.249239 11 C -0.097740 12 C -0.073915 13 C 0.030692 14 C -0.311927 15 C 0.063871 16 C 0.316478 17 C -0.127213 18 C 0.258725 19 C -0.193954 20 C -0.143613 21 C 0.283993 22 C -0.340437 23 C 0.357418 24 C 0.094992 25 C 0.230639 26 C -0.133831 27 C -0.122699 28 C -0.093073 29 C -0.087704 30 C 0.096074 31 C 0.250382 32 H 0.122276 33 H 0.164442 34 H 0.150097 35 H 0.139277 36 H 0.115622 37 H 0.114216 38 H 0.334313 39 H 0.123186 40 H 0.133946 41 H 0.122042 42 H 0.159952 43 H 0.160406 44 H 0.138543 45 H 0.112956 46 H 0.128379 47 H 0.127728 48 H 0.127368 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.251832 2 F -0.304962 3 F -0.295805 4 O -0.248062 5 N -0.259630 6 N -0.460094 7 N -0.321576 8 N -0.487202 9 N -0.521335 10 C 0.249239 11 C 0.024535 12 C 0.240623 13 C 0.030692 14 C 0.057187 15 C 0.063871 16 C 0.316478 17 C -0.004026 18 C 0.258725 19 C -0.060009 20 C -0.021571 21 C 0.443945 22 C -0.180031 23 C 0.357418 24 C 0.094992 25 C 0.369182 26 C -0.020875 27 C 0.005680 28 C 0.034656 29 C 0.039664 30 C 0.096074 31 C 0.250382 Electronic spatial extent (au): = 17491.2238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0828 Y= -3.2653 Z= 4.8456 Tot= 7.7445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.9604 YY= -190.4476 ZZ= -168.1163 XY= -6.3413 XZ= 24.8099 YZ= -5.3159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4523 YY= 12.0605 ZZ= 34.3918 XY= -6.3413 XZ= 24.8099 YZ= -5.3159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -597.4233 YYY= 8.7085 ZZZ= -42.1358 XYY= 11.8243 XXY= -145.1384 XXZ= 212.5934 XZZ= -27.8556 YZZ= 15.1705 YYZ= -36.7715 XYZ= 23.3341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25397.2343 YYYY= -3110.9678 ZZZZ= -1955.6095 XXXY= -837.9062 XXXZ= 1558.9521 YYYX= 324.1391 YYYZ= 60.3014 ZZZX= 13.1394 ZZZY= 169.2920 XXYY= -3916.8051 XXZZ= -3390.7928 YYZZ= -829.5057 XXYZ= 114.7732 YYXZ= 54.9069 ZZXY= -56.8460 N-N= 3.079373168151D+03 E-N=-1.035964767889D+04 KE= 1.781586498634D+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 0.000865406 0.000451466 -0.001043033 2 9 -0.000273689 -0.000089846 -0.001072061 3 9 -0.001870658 -0.000259116 -0.000479647 4 8 0.001162141 0.001054981 -0.001511530 5 7 -0.001435778 0.000916220 0.000770047 6 7 0.000602967 0.000341764 -0.001330944 7 7 -0.000585528 0.001018953 0.000243312 8 7 -0.000154908 0.000959563 -0.000841689 9 7 0.000970442 0.000350799 -0.000451813 10 6 -0.001155304 -0.000641172 0.001791834 11 6 -0.000374150 -0.000008243 0.000370106 12 6 0.000075008 -0.000915950 0.000593471 13 6 0.000205838 0.000086363 -0.000408764 14 6 -0.000194276 -0.000073261 0.000368444 15 6 -0.001359735 -0.000671915 0.001689082 16 6 0.000247798 -0.000226363 0.001265827 17 6 0.000425848 -0.000010937 0.000219282 18 6 0.000205182 -0.000058077 0.000545825 19 6 -0.000523220 -0.000077940 -0.000016628 20 6 -0.000779066 0.000034824 -0.000629245 21 6 0.001108810 -0.003332742 0.001965156 22 6 0.000062285 -0.000168700 0.000126750 23 6 0.002798272 0.000342891 0.000824552 24 6 -0.000475387 -0.000059735 0.000168127 25 6 0.000964811 0.000953064 -0.002250925 26 6 0.000410931 -0.000315115 0.000962121 27 6 0.000326383 0.000096767 -0.000149986 28 6 0.000963770 -0.000058866 0.000636846 29 6 -0.000193018 0.000526390 -0.001628848 30 6 -0.000235444 -0.000095964 0.000140171 31 6 -0.001718898 -0.000563047 0.000666541 32 1 0.000301866 0.000050239 -0.000404532 33 1 -0.000284636 0.000283913 0.000328749 34 1 0.000288157 0.000247217 -0.000258677 35 1 -0.000014476 -0.000397309 -0.000324398 36 1 0.000104968 -0.000025916 -0.000011103 37 1 -0.000083482 0.000113183 -0.000030819 38 1 -0.000616576 -0.000067831 -0.000211363 39 1 -0.000486337 0.000099363 -0.000266214 40 1 0.000070971 -0.000006250 0.000156170 41 1 0.000231367 0.000049879 -0.000147872 42 1 0.000251300 -0.000058960 -0.000051308 43 1 -0.000026200 -0.000065440 0.000159078 44 1 0.000070604 0.000043396 -0.000207048 45 1 0.000164214 0.000187950 -0.000273683 46 1 0.000597829 0.000253627 -0.000310360 47 1 -0.000313199 -0.000158287 0.000308817 48 1 -0.000323203 -0.000055830 0.000012184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003332742 RMS 0.000754488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002762410 RMS 0.000479914 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=-4.62225431D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07483100 RMS(Int)= 0.00183162 Iteration 2 RMS(Cart)= 0.00331414 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00071 0.00000 -0.00240 -0.00239 3.34269 R2 3.26271 -0.00070 0.00000 -0.00246 -0.00246 3.26025 R3 2.57759 -0.00108 0.00000 -0.00207 -0.00207 2.57551 R4 2.54268 0.00195 0.00000 0.00347 0.00347 2.54616 R5 2.66779 0.00199 0.00000 0.00454 0.00454 2.67233 R6 1.84799 0.00004 0.00000 0.00008 0.00008 1.84808 R7 2.57324 0.00131 0.00000 0.00223 0.00223 2.57547 R8 2.75199 0.00041 0.00000 0.00109 0.00109 2.75308 R9 2.55070 -0.00171 0.00000 -0.00319 -0.00319 2.54750 R10 2.45109 0.00182 0.00000 0.00284 0.00284 2.45393 R11 2.61489 0.00119 0.00000 0.00260 0.00260 2.61749 R12 2.50900 -0.00071 0.00000 -0.00123 -0.00123 2.50777 R13 2.50273 0.00276 0.00000 0.00471 0.00470 2.50743 R14 2.56601 0.00110 0.00000 0.00226 0.00226 2.56827 R15 2.19914 0.00113 0.00000 0.00090 0.00090 2.20004 R16 2.97246 0.00052 0.00000 0.00202 0.00202 2.97448 R17 2.93909 0.00032 0.00000 0.00116 0.00116 2.94025 R18 2.91495 0.00008 0.00000 0.00027 0.00027 2.91522 R19 2.90944 0.00022 0.00000 0.00078 0.00078 2.91023 R20 2.85632 0.00056 0.00000 0.00180 0.00180 2.85812 R21 2.06770 -0.00048 0.00000 -0.00140 -0.00140 2.06630 R22 2.06366 -0.00018 0.00000 -0.00053 -0.00053 2.06312 R23 2.05889 -0.00042 0.00000 -0.00120 -0.00120 2.05770 R24 2.64102 0.00028 0.00000 0.00062 0.00062 2.64165 R25 2.64636 0.00042 0.00000 0.00095 0.00095 2.64731 R26 2.06043 0.00007 0.00000 0.00019 0.00019 2.06062 R27 2.06510 -0.00009 0.00000 -0.00025 -0.00025 2.06485 R28 2.06632 -0.00014 0.00000 -0.00040 -0.00040 2.06592 R29 2.62193 0.00000 0.00000 -0.00001 -0.00000 2.62192 R30 2.63489 0.00012 0.00000 0.00028 0.00028 2.63517 R31 2.04710 -0.00010 0.00000 -0.00028 -0.00028 2.04682 R32 2.59785 -0.00015 0.00000 -0.00041 -0.00041 2.59744 R33 2.78599 0.00015 0.00000 0.00043 0.00043 2.78642 R34 2.62685 -0.00004 0.00000 -0.00010 -0.00010 2.62675 R35 2.04646 0.00007 0.00000 0.00020 0.00020 2.04666 R36 2.62501 0.00001 0.00000 0.00001 0.00001 2.62502 R37 2.04818 0.00006 0.00000 0.00018 0.00018 2.04837 R38 2.04283 -0.00012 0.00000 -0.00034 -0.00034 2.04249 R39 2.04052 0.00011 0.00000 0.00030 0.00030 2.04083 R40 2.65668 0.00079 0.00000 0.00176 0.00176 2.65844 R41 2.65658 0.00100 0.00000 0.00223 0.00223 2.65881 R42 2.04273 0.00018 0.00000 0.00049 0.00049 2.04323 R43 2.62246 -0.00024 0.00000 -0.00050 -0.00050 2.62196 R44 2.05053 -0.00032 0.00000 -0.00091 -0.00091 2.04962 R45 2.62445 -0.00038 0.00000 -0.00082 -0.00082 2.62363 R46 2.04773 -0.00033 0.00000 -0.00093 -0.00093 2.04680 R47 2.65648 0.00077 0.00000 0.00173 0.00173 2.65821 R48 2.04966 -0.00009 0.00000 -0.00026 -0.00026 2.04941 R49 2.65456 0.00051 0.00000 0.00113 0.00113 2.65569 R50 2.04987 -0.00004 0.00000 -0.00011 -0.00011 2.04975 R51 2.70765 -0.00080 0.00000 -0.00197 -0.00197 2.70568 A1 1.55421 0.00085 0.00000 0.00267 0.00267 1.55689 A2 1.88035 -0.00031 0.00000 -0.00196 -0.00196 1.87839 A3 2.09895 -0.00024 0.00000 -0.00069 -0.00069 2.09826 A4 1.90495 0.00045 0.00000 0.00137 0.00137 1.90631 A5 2.27888 -0.00021 0.00000 -0.00056 -0.00056 2.27831 A6 1.96577 -0.00051 0.00000 -0.00101 -0.00101 1.96476 A7 1.79023 0.00115 0.00000 0.00393 0.00393 1.79417 A8 1.79080 0.00095 0.00000 0.00532 0.00532 1.79612 A9 1.87027 0.00057 0.00000 0.00504 0.00504 1.87531 A10 1.90410 -0.00020 0.00000 -0.00108 -0.00109 1.90301 A11 1.93188 -0.00034 0.00000 -0.00356 -0.00356 1.92832 A12 1.91944 -0.00017 0.00000 0.00007 0.00007 1.91951 A13 1.90703 -0.00023 0.00000 -0.00140 -0.00140 1.90563 A14 1.93022 0.00037 0.00000 0.00104 0.00104 1.93126 A15 1.94117 0.00026 0.00000 0.00354 0.00352 1.94469 A16 1.97544 0.00022 0.00000 0.00451 0.00449 1.97993 A17 1.85296 -0.00015 0.00000 -0.00288 -0.00287 1.85009 A18 1.91660 -0.00009 0.00000 0.00208 0.00205 1.91865 A19 1.90259 -0.00026 0.00000 -0.00605 -0.00604 1.89654 A20 1.87154 -0.00002 0.00000 -0.00207 -0.00206 1.86948 A21 1.95486 -0.00035 0.00000 -0.00139 -0.00139 1.95346 A22 1.89171 -0.00034 0.00000 -0.00494 -0.00494 1.88676 A23 1.87492 0.00026 0.00000 0.00266 0.00266 1.87758 A24 1.89069 0.00046 0.00000 0.00259 0.00258 1.89327 A25 1.94157 0.00015 0.00000 0.00253 0.00253 1.94409 A26 1.90925 -0.00021 0.00000 -0.00172 -0.00172 1.90753 A27 2.14895 -0.00035 0.00000 -0.00144 -0.00144 2.14750 A28 2.10690 0.00034 0.00000 0.00131 0.00131 2.10821 A29 2.02730 0.00000 0.00000 0.00012 0.00012 2.02742 A30 1.91999 0.00076 0.00000 0.00532 0.00532 1.92531 A31 1.93281 -0.00003 0.00000 -0.00041 -0.00041 1.93240 A32 1.91992 -0.00016 0.00000 -0.00138 -0.00138 1.91854 A33 1.90125 -0.00030 0.00000 -0.00110 -0.00110 1.90015 A34 1.89792 -0.00026 0.00000 -0.00122 -0.00122 1.89670 A35 1.89130 -0.00003 0.00000 -0.00134 -0.00134 1.88997 A36 1.97900 -0.00045 0.00000 -0.00135 -0.00135 1.97765 A37 2.10844 -0.00011 0.00000 -0.00077 -0.00078 2.10767 A38 2.19537 0.00056 0.00000 0.00191 0.00190 2.19726 A39 2.08094 0.00000 0.00000 -0.00001 -0.00002 2.08093 A40 2.04026 0.00002 0.00000 0.00004 0.00004 2.04029 A41 2.16199 -0.00002 0.00000 -0.00003 -0.00004 2.16195 A42 2.13277 0.00004 0.00000 0.00034 0.00033 2.13310 A43 2.05302 0.00053 0.00000 0.00327 0.00327 2.05629 A44 2.09736 -0.00057 0.00000 -0.00358 -0.00358 2.09378 A45 1.99731 0.00017 0.00000 0.00074 0.00073 1.99804 A46 2.07256 0.00104 0.00000 0.00415 0.00415 2.07671 A47 2.21331 -0.00122 0.00000 -0.00488 -0.00488 2.20843 A48 2.04788 -0.00021 0.00000 -0.00099 -0.00099 2.04689 A49 2.11256 -0.00006 0.00000 -0.00050 -0.00050 2.11206 A50 2.12275 0.00026 0.00000 0.00149 0.00149 2.12424 A51 2.06996 -0.00036 0.00000 -0.00158 -0.00158 2.06839 A52 2.12265 -0.00010 0.00000 -0.00094 -0.00094 2.12171 A53 2.09058 0.00046 0.00000 0.00251 0.00251 2.09309 A54 1.93194 -0.00105 0.00000 -0.00430 -0.00430 1.92763 A55 2.14314 0.00032 0.00000 0.00086 0.00086 2.14401 A56 2.20809 0.00073 0.00000 0.00344 0.00344 2.21153 A57 1.92847 -0.00007 0.00000 -0.00105 -0.00105 1.92742 A58 2.10588 -0.00010 0.00000 -0.00034 -0.00033 2.10554 A59 2.24883 0.00017 0.00000 0.00138 0.00138 2.25021 A60 2.07020 -0.00018 0.00000 -0.00070 -0.00070 2.06950 A61 2.08652 -0.00036 0.00000 -0.00144 -0.00144 2.08508 A62 2.12646 0.00054 0.00000 0.00213 0.00213 2.12860 A63 2.12836 -0.00099 0.00000 -0.00398 -0.00398 2.12439 A64 2.08484 0.00090 0.00000 0.00357 0.00357 2.08841 A65 2.06998 0.00009 0.00000 0.00041 0.00041 2.07038 A66 2.00683 -0.00151 0.00000 -0.00631 -0.00631 2.00051 A67 2.12226 0.00062 0.00000 0.00230 0.00230 2.12456 A68 2.15409 0.00089 0.00000 0.00401 0.00401 2.15810 A69 2.11130 -0.00012 0.00000 -0.00041 -0.00041 2.11089 A70 2.09860 0.00024 0.00000 0.00131 0.00131 2.09992 A71 2.07326 -0.00012 0.00000 -0.00090 -0.00090 2.07236 A72 2.10886 0.00029 0.00000 0.00135 0.00135 2.11021 A73 2.07053 0.00051 0.00000 0.00339 0.00339 2.07392 A74 2.10380 -0.00080 0.00000 -0.00474 -0.00474 2.09906 A75 2.09464 -0.00042 0.00000 -0.00177 -0.00177 2.09287 A76 2.10087 -0.00026 0.00000 -0.00205 -0.00205 2.09882 A77 2.08767 0.00068 0.00000 0.00382 0.00382 2.09149 A78 2.09664 -0.00075 0.00000 -0.00335 -0.00335 2.09329 A79 2.09945 0.00004 0.00000 -0.00040 -0.00040 2.09905 A80 2.08709 0.00071 0.00000 0.00376 0.00376 2.09084 A81 2.08494 0.00092 0.00000 0.00377 0.00377 2.08871 A82 2.09717 -0.00029 0.00000 -0.00120 -0.00120 2.09597 A83 2.10107 -0.00063 0.00000 -0.00257 -0.00257 2.09850 A84 3.14026 0.00002 0.00000 0.00119 0.00119 3.14145 A85 3.14118 -0.00001 0.00000 -0.00067 -0.00067 3.14050 D1 0.00610 -0.00002 0.00000 0.00002 0.00002 0.00612 D2 3.11992 -0.00009 0.00000 -0.00754 -0.00753 3.11239 D3 -0.00433 0.00004 0.00000 0.00178 0.00179 -0.00254 D4 3.13310 0.00001 0.00000 0.00045 0.00045 3.13355 D5 -2.77069 -0.00042 0.00000 -0.02441 -0.02442 -2.79511 D6 -0.69324 -0.00041 0.00000 -0.02206 -0.02206 -0.71530 D7 1.43453 -0.00029 0.00000 -0.02376 -0.02376 1.41077 D8 3.11496 -0.00002 0.00000 -0.00045 -0.00046 3.11449 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0.00000 -0.00269 -0.00269 3.14111 D28 -0.00763 -0.00001 0.00000 -0.00062 -0.00061 -0.00824 D29 3.13933 -0.00000 0.00000 0.00017 0.00017 3.13950 D30 -0.89329 -0.00021 0.00000 -0.04227 -0.04228 -0.93557 D31 1.27412 0.00004 0.00000 -0.03332 -0.03331 1.24081 D32 -2.96063 0.00005 0.00000 -0.03520 -0.03519 -2.99582 D33 -2.96082 -0.00021 0.00000 -0.04394 -0.04395 -3.00477 D34 -0.79341 0.00004 0.00000 -0.03499 -0.03499 -0.82840 D35 1.25503 0.00005 0.00000 -0.03687 -0.03687 1.21816 D36 1.20062 -0.00041 0.00000 -0.04438 -0.04439 1.15623 D37 -2.91515 -0.00016 0.00000 -0.03543 -0.03543 -2.95058 D38 -0.86671 -0.00015 0.00000 -0.03731 -0.03731 -0.90402 D39 1.16368 -0.00057 0.00000 -0.05406 -0.05406 1.10962 D40 -0.92181 -0.00024 0.00000 -0.04877 -0.04877 -0.97058 D41 -3.02090 -0.00037 0.00000 -0.04986 -0.04986 -3.07076 D42 -3.07293 -0.00010 0.00000 -0.04855 -0.04855 -3.12148 D43 1.12476 0.00023 0.00000 -0.04326 -0.04326 1.08150 D44 -0.97433 0.00010 0.00000 -0.04435 -0.04435 -1.01868 D45 -0.96509 -0.00026 0.00000 -0.04958 -0.04958 -1.01467 D46 -3.05058 0.00008 0.00000 -0.04429 -0.04429 -3.09487 D47 1.13351 -0.00006 0.00000 -0.04538 -0.04538 1.08813 D48 -3.08044 -0.00007 0.00000 -0.08858 -0.08858 3.11417 D49 0.07059 -0.00005 0.00000 -0.08703 -0.08703 -0.01644 D50 1.14713 -0.00042 0.00000 -0.09178 -0.09178 1.05536 D51 -1.98502 -0.00040 0.00000 -0.09023 -0.09023 -2.07525 D52 -0.96807 -0.00029 0.00000 -0.09162 -0.09162 -1.05969 D53 2.18296 -0.00027 0.00000 -0.09007 -0.09007 2.09289 D54 1.12279 0.00023 0.00000 0.01065 0.01065 1.13344 D55 -0.97986 0.00013 0.00000 0.00880 0.00881 -0.97106 D56 -3.07008 0.00028 0.00000 0.01161 0.01162 -3.05846 D57 -1.07757 -0.00018 0.00000 0.00068 0.00068 -1.07689 D58 3.10296 -0.00028 0.00000 -0.00116 -0.00116 3.10179 D59 1.01274 -0.00012 0.00000 0.00165 0.00165 1.01439 D60 -3.12317 0.00004 0.00000 0.00551 0.00551 -3.11766 D61 1.05736 -0.00006 0.00000 0.00366 0.00366 1.06102 D62 -1.03285 0.00010 0.00000 0.00647 0.00647 -1.02638 D63 1.96571 -0.00011 0.00000 0.00144 0.00144 1.96715 D64 -1.20730 -0.00021 0.00000 -0.00718 -0.00719 -1.21449 D65 -2.13671 0.00033 0.00000 0.01103 0.01104 -2.12568 D66 0.97346 0.00022 0.00000 0.00241 0.00241 0.97587 D67 -0.07181 -0.00004 0.00000 0.00375 0.00375 -0.06806 D68 3.03836 -0.00015 0.00000 -0.00487 -0.00487 3.03349 D69 0.00419 -0.00015 0.00000 -0.00630 -0.00630 -0.00211 D70 -3.13735 -0.00001 0.00000 -0.00036 -0.00036 -3.13771 D71 3.13674 -0.00017 0.00000 -0.00777 -0.00777 3.12897 D72 -0.00480 -0.00003 0.00000 -0.00183 -0.00183 -0.00663 D73 3.13683 0.00002 0.00000 0.00085 0.00085 3.13768 D74 0.00360 -0.00007 0.00000 -0.00336 -0.00337 0.00024 D75 0.00404 0.00004 0.00000 0.00230 0.00230 0.00635 D76 -3.12918 -0.00004 0.00000 -0.00191 -0.00191 -3.13110 D77 -3.13952 0.00014 0.00000 0.00624 0.00624 -3.13328 D78 0.00239 0.00011 0.00000 0.00509 0.00509 0.00748 D79 0.00202 0.00001 0.00000 0.00043 0.00043 0.00245 D80 -3.13925 -0.00002 0.00000 -0.00072 -0.00072 -3.13997 D81 -0.00065 -0.00003 0.00000 -0.00139 -0.00139 -0.00204 D82 3.14141 -0.00003 0.00000 -0.00128 -0.00127 3.14013 D83 3.13237 0.00007 0.00000 0.00296 0.00295 3.13532 D84 -0.00876 0.00007 0.00000 0.00307 0.00306 -0.00569 D85 0.00202 -0.00006 0.00000 -0.00324 -0.00324 -0.00122 D86 -3.13497 -0.00003 0.00000 -0.00176 -0.00176 -3.13673 D87 3.13779 -0.00002 0.00000 -0.00055 -0.00056 3.13723 D88 0.00080 0.00001 0.00000 0.00092 0.00092 0.00172 D89 -3.04586 -0.00000 0.00000 -0.00073 -0.00073 -3.04659 D90 0.09698 -0.00000 0.00000 -0.00073 -0.00072 0.09625 D91 0.10179 -0.00005 0.00000 -0.00351 -0.00351 0.09828 D92 -3.03856 -0.00004 0.00000 -0.00350 -0.00350 -3.04207 D93 3.14133 0.00001 0.00000 0.00053 0.00053 -3.14132 D94 0.00175 0.00001 0.00000 0.00062 0.00062 0.00236 D95 -0.00058 0.00004 0.00000 0.00169 0.00169 0.00110 D96 -3.14017 0.00004 0.00000 0.00177 0.00177 -3.13840 D97 3.14122 -0.00000 0.00000 -0.00006 -0.00006 3.14116 D98 -0.00240 -0.00000 0.00000 -0.00015 -0.00015 -0.00255 D99 -0.00083 -0.00000 0.00000 -0.00018 -0.00018 -0.00101 D100 3.13874 -0.00000 0.00000 -0.00026 -0.00026 3.13848 D101 -3.13562 -0.00001 0.00000 -0.00035 -0.00035 -3.13596 D102 0.01399 -0.00003 0.00000 -0.00145 -0.00145 0.01254 D103 0.00474 -0.00001 0.00000 -0.00035 -0.00035 0.00439 D104 -3.12884 -0.00003 0.00000 -0.00145 -0.00145 -3.13029 D105 3.13630 0.00001 0.00000 0.00062 0.00062 3.13691 D106 -0.00342 0.00002 0.00000 0.00085 0.00085 -0.00257 D107 -0.00409 0.00001 0.00000 0.00063 0.00063 -0.00347 D108 3.13937 0.00002 0.00000 0.00085 0.00085 3.14023 D109 -0.00219 -0.00000 0.00000 -0.00016 -0.00016 -0.00235 D110 -3.14010 -0.00001 0.00000 -0.00053 -0.00053 -3.14064 D111 3.13151 0.00002 0.00000 0.00093 0.00093 3.13244 D112 -0.00641 0.00001 0.00000 0.00056 0.00056 -0.00585 D113 0.00091 -0.00001 0.00000 -0.00039 -0.00039 0.00052 D114 -3.13978 0.00000 0.00000 0.00010 0.00010 -3.13969 D115 3.14059 -0.00001 0.00000 -0.00061 -0.00061 3.13997 D116 -0.00010 -0.00000 0.00000 -0.00012 -0.00012 -0.00023 D117 -0.00109 0.00001 0.00000 0.00040 0.00040 -0.00069 D118 -3.14112 -0.00000 0.00000 -0.00024 -0.00025 -3.14136 D119 3.13686 0.00001 0.00000 0.00076 0.00076 3.13761 D120 -0.00317 0.00000 0.00000 0.00011 0.00011 -0.00306 D121 0.00172 -0.00000 0.00000 -0.00013 -0.00013 0.00160 D122 -3.14144 0.00001 0.00000 0.00052 0.00052 -3.14091 D123 -3.14077 -0.00001 0.00000 -0.00061 -0.00062 -3.14138 D124 -0.00074 0.00000 0.00000 0.00003 0.00003 -0.00071 Item Value Threshold Converged? Maximum Force 0.002762 0.000002 NO RMS Force 0.000480 0.000001 NO Maximum Displacement 0.470063 0.000006 NO RMS Displacement 0.075265 0.000004 NO Predicted change in Energy=-2.510070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765654 -1.771940 2.598729 2 9 0 -3.558118 -1.291054 1.713394 3 9 0 -7.040733 -1.172101 -1.436162 4 8 0 -0.890017 0.270288 -1.260227 5 7 0 -2.096049 2.081441 0.696834 6 7 0 1.540718 -1.022454 0.259782 7 7 0 -1.709220 2.776081 -0.410089 8 7 0 -3.391979 3.855010 0.645922 9 7 0 8.637488 1.022223 -1.680312 10 6 0 -1.581167 -0.218844 -0.127599 11 6 0 -0.902443 -1.576365 0.289563 12 6 0 -1.456680 0.815065 1.028427 13 6 0 -3.063164 -0.477047 -0.469407 14 6 0 -0.833499 -2.558087 -0.894982 15 6 0 0.472689 -1.400651 0.894253 16 6 0 -3.978947 -0.993998 0.451584 17 6 0 -3.560603 -0.209493 -1.751391 18 6 0 2.659958 -0.989810 1.075120 19 6 0 -5.313814 -1.237009 0.161534 20 6 0 -4.893239 -0.435939 -2.093963 21 6 0 -3.099314 2.742871 1.307808 22 6 0 2.427650 -1.365819 2.376626 23 6 0 -5.749078 -0.946390 -1.126188 24 6 0 3.950634 -0.567903 0.500379 25 6 0 -2.520623 3.826091 -0.396659 26 6 0 5.143854 -0.620760 1.243668 27 6 0 4.002106 -0.097046 -0.824479 28 6 0 6.348617 -0.213416 0.688943 29 6 0 5.202382 0.312032 -1.389773 30 6 0 6.387133 0.257897 -0.635852 31 6 0 7.628333 0.678947 -1.212174 32 1 0 -1.542043 -2.007499 1.064578 33 1 0 -0.397088 1.006889 1.208440 34 1 0 -1.915801 0.444608 1.943655 35 1 0 -0.181310 -2.164589 -1.675273 36 1 0 -1.827561 -2.725688 -1.316499 37 1 0 -0.436680 -3.519822 -0.559179 38 1 0 -1.077450 1.227513 -1.330904 39 1 0 -2.871424 0.182508 -2.489322 40 1 0 -5.983961 -1.637644 0.912121 41 1 0 -5.267238 -0.223823 -3.088989 42 1 0 -3.570259 2.386914 2.213189 43 1 0 3.122705 -1.421176 3.201335 44 1 0 -2.473702 4.590745 -1.159651 45 1 0 5.137514 -0.988938 2.263859 46 1 0 3.085563 -0.056176 -1.400176 47 1 0 7.261961 -0.259769 1.271860 48 1 0 5.229840 0.674938 -2.411575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439602 0.000000 3 F 8.807940 4.697069 0.000000 4 O 4.669419 4.289402 6.320027 0.000000 5 N 5.162857 3.813760 6.291670 2.926581 0.000000 6 N 2.575485 5.308790 8.748709 3.144850 4.801171 7 N 5.988529 4.946635 6.713121 2.769986 1.362879 8 N 7.263740 5.258239 6.551361 4.769009 2.197174 9 N 9.385271 12.868617 15.832918 9.566360 11.044527 10 C 3.918231 2.906411 5.694549 1.414137 2.497219 11 C 2.855353 3.026765 6.389066 2.410836 3.869123 12 C 3.754624 3.053025 6.419087 2.419881 1.456865 13 C 5.074451 2.381640 4.151959 2.430323 2.973431 14 C 3.921904 3.979013 6.383070 2.852420 5.064892 15 C 1.768875 4.114658 7.869852 3.048080 4.331554 16 C 5.265611 1.362903 3.601366 3.751026 3.614385 17 C 6.330978 3.629672 3.624540 2.757437 3.658839 18 C 2.553723 6.258004 10.022134 4.432157 5.674089 19 C 6.571605 2.343856 2.353528 4.885010 4.653243 20 C 7.471902 4.124287 2.363550 4.149657 4.685085 21 C 6.081774 4.080142 6.196059 4.193979 1.348080 22 C 1.725252 6.022863 10.209072 5.187529 5.930358 23 C 7.549720 3.603100 1.347368 5.010862 5.082892 24 C 3.999610 7.640400 11.177003 5.218640 6.604544 25 C 7.149119 5.631509 6.818643 4.006040 2.102330 26 C 4.725467 8.740380 12.487979 6.593258 7.747071 27 C 4.999825 8.063712 11.111894 4.925209 6.651894 28 C 6.102931 10.017695 13.590800 7.512061 8.750932 29 C 6.319465 9.431113 12.332829 6.093920 7.794346 30 C 6.795865 10.335677 13.527489 7.303897 8.778709 31 C 8.223515 11.729303 14.787091 8.528283 10.008742 32 H 2.781109 2.235803 6.098130 3.319363 4.142655 33 H 3.317644 3.940512 7.475288 2.622952 2.074336 34 H 3.540114 2.400572 6.348373 3.368602 2.065496 35 H 4.395225 4.863019 6.934976 2.569660 5.227034 36 H 4.792015 3.772698 5.441057 3.139749 5.218629 37 H 3.804350 4.458180 7.063597 3.880969 5.975385 38 H 5.275960 4.665260 6.428839 0.977960 2.424554 39 H 6.552592 4.506191 4.508575 2.333313 3.789293 40 H 6.958446 2.578154 2.616854 5.857265 5.384589 41 H 8.434605 5.207970 2.603143 4.769546 5.450058 42 H 6.020369 3.711792 6.166729 4.871182 2.136806 43 H 2.458020 6.845750 11.174251 6.234463 6.765814 44 H 8.068618 6.635203 7.358303 4.602665 3.144164 45 H 4.454031 8.718274 12.729234 7.094785 8.012941 46 H 4.931233 7.440278 10.187661 3.991416 5.984643 47 H 6.800681 10.878080 14.585363 8.552613 9.663554 48 H 7.142781 9.904984 12.447085 6.240352 8.081405 6 7 8 9 10 6 N 0.000000 7 N 5.043777 0.000000 8 N 6.947679 2.260736 0.000000 9 N 7.636021 10.570896 12.575537 0.000000 10 C 3.246847 3.010942 4.524783 10.410191 0.000000 11 C 2.505342 4.481539 5.985367 10.081832 1.574025 12 C 3.598844 2.445136 3.623942 10.453344 1.555912 13 C 4.693071 3.524135 4.485398 11.858304 1.542665 14 C 3.054268 5.427278 7.074462 10.155538 2.572924 15 C 1.298565 4.889492 6.528346 8.897340 2.580538 16 C 5.523069 4.484154 4.888270 12.953168 2.585665 17 C 5.543392 3.760367 4.721835 12.260326 2.560264 18 C 1.385114 5.956299 7.764176 6.882699 4.475273 19 C 6.858592 5.424458 5.464132 14.252556 3.879808 20 C 6.876039 4.826021 5.307824 13.615356 3.857919 21 C 6.066789 2.210121 1.326875 12.232826 3.624489 22 C 2.320684 6.483426 8.007526 7.792534 4.863878 23 C 7.420769 5.539859 5.634690 14.531200 4.347181 24 C 2.464183 6.636651 8.573057 5.408374 5.578264 25 C 6.358756 1.327055 1.359071 11.576393 4.161306 26 C 3.756591 7.825475 9.656617 4.842988 6.875159 27 C 2.844369 6.406701 8.511952 4.844789 5.627914 28 C 4.894346 8.664508 10.556190 3.518394 7.971716 29 C 4.231982 7.402808 9.516291 3.519764 6.920366 30 C 5.092072 8.481930 10.498247 2.595995 7.998713 31 C 6.490030 9.603708 11.618398 1.164210 9.316503 32 H 3.334879 5.008515 6.161700 10.969799 2.149908 33 H 2.961971 2.733380 4.171042 9.485183 2.165518 34 H 4.115243 3.319421 3.936249 11.173124 2.200510 35 H 2.830952 5.324041 7.206380 9.376940 2.853212 36 H 4.090351 5.577189 7.043016 11.121891 2.785401 37 H 3.289020 6.424950 8.035808 10.209194 3.520308 38 H 3.800978 1.909214 4.021023 9.723387 1.947722 39 H 5.336337 3.521441 4.856748 11.567829 2.720952 40 H 7.577914 6.285110 6.079348 15.085833 4.741160 41 H 7.628914 5.369862 5.839780 14.031336 4.728315 42 H 6.446834 3.239831 2.154858 12.886070 4.028120 43 H 3.363688 7.348935 8.764096 7.759736 5.886749 44 H 7.045449 2.106960 2.155142 11.681780 4.999390 45 H 4.117571 8.258519 9.941519 5.643676 7.173060 46 H 2.464893 5.656137 7.838522 5.662623 4.839864 47 H 5.859917 9.619118 11.438079 3.500128 8.953273 48 H 4.860752 7.521389 9.684880 3.502488 7.239144 11 12 13 14 15 11 C 0.000000 12 C 2.563598 0.000000 13 C 2.540326 2.548304 0.000000 14 C 1.540025 3.932685 3.079488 0.000000 15 C 1.512453 2.941065 3.900625 2.499429 0.000000 16 C 3.135327 3.157102 1.397899 3.762107 4.492035 17 C 3.619344 3.633676 1.400897 3.699517 4.968474 18 C 3.694840 4.495159 5.950010 4.306395 2.232857 19 C 4.426257 4.454211 2.457855 4.789018 5.835004 20 C 4.786254 4.808771 2.447457 4.735246 6.217177 21 C 4.951653 2.548085 3.677998 6.171414 5.486257 22 C 3.935693 4.654236 6.248108 4.770745 2.453673 23 C 5.088329 5.115640 2.804599 5.178218 6.557356 24 C 4.961229 5.606289 7.081109 5.366171 3.597876 25 C 5.681191 3.497016 4.337815 6.622117 6.159968 26 C 6.195256 6.758325 8.385131 6.637455 4.748695 27 C 5.242526 5.836399 7.084386 5.426303 4.136449 28 C 7.388843 7.880081 9.486459 7.719398 5.998184 29 C 6.607201 7.102383 8.353980 6.701811 5.524496 30 C 7.573560 8.037764 9.480293 7.754640 6.330296 31 C 8.950742 9.358220 10.779431 9.065407 7.743708 32 H 1.093441 2.824086 2.647490 2.155240 2.111023 33 H 2.787996 1.091758 3.482126 4.162198 2.579046 34 H 2.801294 1.088887 2.826440 4.271465 3.195483 35 H 2.174079 4.220770 3.550633 1.090433 2.759308 36 H 2.180877 4.262999 2.701974 1.092670 3.454606 37 H 2.171249 4.727805 4.020567 1.093236 2.725858 38 H 3.243188 2.424948 2.755134 3.818416 3.776440 39 H 3.833109 3.843981 2.133502 3.769073 5.013787 40 H 5.119879 5.150299 3.433170 5.535349 6.461022 41 H 5.682905 5.705502 3.432822 5.469962 7.085047 42 H 5.150259 2.888181 3.956734 6.450086 5.694793 43 H 4.970343 5.540132 7.254702 5.807231 3.513635 44 H 6.527046 4.480824 5.148439 7.339353 6.985455 45 H 6.381535 6.947237 8.659325 6.934948 4.879131 46 H 4.590248 5.223901 6.233001 4.676946 3.728153 47 H 8.328015 8.788016 10.473177 8.689877 6.894811 48 H 7.068904 7.520824 8.594940 7.036802 6.153621 16 17 18 19 20 16 C 0.000000 17 C 2.375617 0.000000 18 C 6.668123 6.877023 0.000000 19 C 1.387463 2.790846 8.029744 0.000000 20 C 2.761733 1.394472 8.209790 2.430199 0.000000 21 C 3.933328 4.276440 6.867042 4.696530 4.989493 22 C 6.699889 7.364563 1.374506 8.053166 8.628224 23 C 2.371707 2.392346 8.692498 1.390016 1.389103 24 C 7.941170 7.849688 1.474509 9.294757 9.217490 25 C 5.106808 4.382099 7.224780 5.809344 5.164789 26 C 9.164725 9.214504 2.516812 10.531552 10.579091 27 C 8.132039 7.620130 2.491358 9.437060 8.991863 28 C 10.359741 10.205288 3.789212 11.719138 11.583325 29 C 9.454793 8.785936 3.772852 10.742274 10.147754 30 C 10.497874 10.020994 4.286727 11.822974 11.395362 31 C 11.844652 11.237098 5.718498 13.155118 12.601996 32 H 2.709510 3.903472 4.323495 3.954162 4.865871 33 H 4.172061 4.499779 3.653780 5.505023 5.762204 34 H 2.924455 4.097144 4.873344 4.189305 5.093414 35 H 4.507310 3.904845 4.125236 5.529634 5.036448 36 H 3.279226 3.086066 5.373169 4.068747 3.904584 37 H 4.466439 4.705161 4.319845 5.432963 5.632656 38 H 4.065840 2.899628 4.967262 5.123282 4.231971 39 H 3.355547 1.083132 6.683993 3.873930 2.150935 40 H 2.155564 3.873832 8.669694 1.083044 3.416183 41 H 3.845584 2.168404 8.987044 3.405087 1.083948 42 H 3.834169 4.739126 7.177260 4.514653 5.316986 43 H 7.627389 8.406205 2.218333 8.969345 9.657444 44 H 6.004265 4.957196 7.905141 6.616229 5.656382 45 H 9.294849 9.611816 2.747978 10.663562 10.950454 46 H 7.363139 6.657205 2.679534 8.624548 8.017907 47 H 11.294687 11.237014 4.663700 12.662462 12.613830 48 H 9.786970 8.859455 4.640337 11.020211 10.188800 21 22 23 24 25 21 C 0.000000 22 C 6.969293 0.000000 23 C 5.153273 8.905307 0.000000 24 C 7.830386 2.544888 9.842428 0.000000 25 C 2.100823 7.689762 5.807900 7.873311 0.000000 26 C 8.903255 3.035864 11.152498 1.406786 9.011623 27 C 7.939896 3.786261 9.792753 1.406984 7.623649 28 C 9.918974 4.421572 12.255047 2.431366 9.806098 29 C 9.061131 4.969918 11.026676 2.431837 8.542815 30 C 9.997279 5.233448 12.205668 2.812382 9.598819 31 C 11.211267 6.641360 13.476062 4.244166 10.656964 32 H 5.005024 4.229855 4.860510 5.706159 6.092914 33 H 3.213337 3.869566 6.157076 4.678035 3.877324 34 H 2.662145 4.725535 5.104197 6.125626 4.156598 35 H 6.441792 4.884934 5.725866 4.935162 6.557094 36 H 6.197538 5.796140 4.310500 6.429978 6.652236 37 H 7.056669 4.632825 5.930061 5.393052 7.637517 38 H 3.653361 5.723362 5.156731 5.644355 3.115794 39 H 4.585366 7.359004 3.378377 7.486114 4.216396 40 H 5.259911 8.542473 2.165111 10.000502 6.600001 41 H 5.730007 9.507281 2.146359 9.898035 5.585189 42 H 1.080837 7.077049 5.197077 8.260054 3.159790 43 H 7.722581 1.079959 9.882379 2.951051 8.504500 44 H 3.145534 8.485821 6.433434 8.404728 1.081229 45 H 9.093172 2.738270 11.402286 2.166984 9.429206 46 H 7.308936 4.051203 8.883604 2.149958 6.892630 47 H 10.787640 5.080790 13.247990 3.413945 10.732062 48 H 9.353340 5.911331 11.172178 3.414747 8.605772 26 27 28 29 30 26 C 0.000000 27 C 2.419731 0.000000 28 C 1.387482 2.794656 0.000000 29 C 2.794376 1.388368 2.431256 0.000000 30 C 2.418755 2.418660 1.406663 1.405333 0.000000 31 C 3.727337 3.728538 2.459315 2.459960 1.431785 32 H 6.830543 6.160840 8.100762 7.542634 8.419935 33 H 5.775164 4.970347 6.874850 6.211892 7.070223 34 H 7.173822 6.555730 8.384982 7.861162 8.696403 35 H 6.265859 4.743369 7.213636 5.932900 7.077660 36 H 7.719184 6.413803 8.785398 7.658539 8.766200 37 H 6.541955 5.611471 7.650516 6.868189 7.800094 38 H 6.982059 5.273785 7.829593 6.346484 7.559315 39 H 8.878352 7.077801 9.760496 8.149364 9.442558 40 H 11.179098 10.252353 12.416550 11.585949 12.610838 41 H 11.283629 9.542788 12.214785 10.620142 11.919491 42 H 9.269403 8.528669 10.366733 9.708022 10.573523 43 H 2.925434 4.328261 4.263486 5.329853 5.310346 44 H 9.537446 8.001488 10.214234 8.791053 9.877364 45 H 1.084613 3.409173 2.132738 3.878886 3.394771 46 H 3.397827 1.083120 3.877714 2.148630 3.403410 47 H 2.148835 3.879146 1.084499 3.413666 2.161636 48 H 3.879051 2.149922 3.413803 1.084682 2.160195 31 32 33 34 35 31 C 0.000000 32 H 9.823257 0.000000 33 H 8.388939 3.227716 0.000000 34 H 10.055082 2.631596 1.778536 0.000000 35 H 8.324103 3.063177 4.291926 4.786754 0.000000 36 H 10.050690 2.503367 4.727970 4.548315 1.775864 37 H 9.115948 2.479019 4.859749 4.916166 1.774130 38 H 8.723857 4.052096 2.638150 3.469656 3.525338 39 H 10.588789 4.381049 4.524974 4.542378 3.661728 40 H 13.970460 4.459896 6.188255 4.685057 6.375189 41 H 13.062663 5.857533 6.610666 6.083291 5.624218 42 H 11.834641 4.974317 3.603193 2.565625 6.879047 43 H 6.647576 5.164240 4.717634 5.518102 5.937211 44 H 10.833099 7.025099 4.771185 5.208860 7.152305 45 H 4.590080 6.862377 5.977379 7.204640 6.722262 46 H 4.605705 5.594408 4.479268 6.037022 3.897889 47 H 2.680642 8.978197 7.763342 9.229235 8.228987 48 H 2.681669 8.070781 6.699031 8.371456 6.155128 36 37 38 39 40 36 H 0.000000 37 H 1.771647 0.000000 38 H 4.023763 4.852147 0.000000 39 H 3.304960 4.833288 2.377459 0.000000 40 H 4.840066 6.039837 6.108529 4.956879 0.000000 41 H 4.607865 6.371643 4.769859 2.502924 4.303656 42 H 6.452472 7.238430 4.485410 5.240361 4.869887 43 H 6.827717 5.587039 6.722949 8.419320 9.392482 44 H 7.346583 8.383992 3.645570 4.621554 7.443587 45 H 8.021692 6.741406 7.514037 9.386592 11.222086 46 H 5.592145 5.011020 4.356986 6.060437 9.492313 47 H 9.767282 8.558606 8.861838 10.817930 13.322252 48 H 7.910143 7.289502 6.423012 8.116588 11.922429 41 42 43 44 45 41 H 0.000000 42 H 6.148884 0.000000 43 H 10.554286 7.763617 0.000000 44 H 5.891201 4.175567 9.299525 0.000000 45 H 11.725922 9.339392 2.263878 10.039118 0.000000 46 H 8.523465 7.957704 4.799844 7.249631 4.301826 47 H 13.266466 11.190533 4.712237 11.145531 2.455408 48 H 10.557239 10.087668 6.351257 8.731862 4.963537 46 47 48 46 H 0.000000 47 H 4.962211 0.000000 48 H 2.481004 4.309396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2657877 0.0625483 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 3074.9631944427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.010242 -0.012692 -0.009972 Rot= 0.999999 0.000752 0.000185 -0.000783 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= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2138 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1630 728. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43927938 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 0.000075446 0.000025104 -0.000252357 2 9 -0.000713630 0.001345508 0.000103598 3 9 -0.000669407 -0.000132020 -0.000165047 4 8 0.000308223 -0.002168412 0.000024940 5 7 -0.000579914 0.000450977 0.000244962 6 7 0.000688138 0.000411800 -0.000376839 7 7 -0.000361931 0.000284421 -0.000424053 8 7 -0.000666496 0.001258272 0.000066912 9 7 0.000126300 0.000015578 -0.000040943 10 6 0.000028269 -0.001060115 -0.000423619 11 6 0.000016215 0.000302461 0.000380340 12 6 0.000594173 -0.000609571 -0.000636674 13 6 -0.000051821 0.000053673 -0.000192046 14 6 0.000148479 0.000384638 0.000083544 15 6 -0.000314112 -0.000063479 0.000251136 16 6 0.000120327 -0.000056650 0.000664813 17 6 0.000187093 0.000487106 0.000640366 18 6 -0.000165896 -0.000187986 -0.000377870 19 6 -0.000362200 -0.000030928 -0.000176263 20 6 -0.000462958 0.000042876 -0.000114081 21 6 0.000613495 -0.000215487 -0.001052242 22 6 -0.000196771 -0.000008934 0.000216379 23 6 0.001064278 0.000223804 0.000295117 24 6 -0.000293044 0.000046982 -0.000216653 25 6 -0.000474739 -0.000759911 0.001464149 26 6 -0.000048156 -0.000012991 0.000037104 27 6 -0.000110487 -0.000265088 0.000617280 28 6 0.000171325 0.000092566 -0.000184927 29 6 0.000208957 0.000112419 -0.000196949 30 6 -0.000001320 -0.000072604 0.000197236 31 6 -0.000097084 0.000025178 -0.000027214 32 1 0.000877422 0.000011866 -0.000661534 33 1 0.000003806 0.000003129 0.000359335 34 1 -0.000580206 -0.000374630 0.000374619 35 1 0.000056173 -0.000052948 -0.000283264 36 1 0.000078842 -0.000020681 -0.000038117 37 1 0.000076534 -0.000009073 -0.000034141 38 1 0.001110273 0.001027555 0.000232862 39 1 -0.000294603 -0.000518058 -0.000351293 40 1 0.000048914 -0.000044176 -0.000017070 41 1 0.000092478 0.000005482 0.000036664 42 1 -0.000005339 0.000124303 -0.000077973 43 1 -0.000126322 0.000018756 0.000024036 44 1 -0.000037646 -0.000108111 0.000106054 45 1 0.000033443 0.000028139 -0.000070965 46 1 -0.000055531 0.000026783 -0.000087569 47 1 -0.000043545 -0.000001605 -0.000028153 48 1 -0.000015446 -0.000035919 0.000086409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168412 RMS 0.000440595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002646016 RMS 0.000563046 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= 2.55D-04 DEPred=-2.51D-04 R=-1.02D+00 Trust test=-1.02D+00 RLast= 2.93D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00230 0.00242 0.00613 0.00707 Eigenvalues --- 0.00949 0.01105 0.01142 0.01328 0.01567 Eigenvalues --- 0.01575 0.01652 0.01655 0.01667 0.01734 Eigenvalues --- 0.01900 0.02014 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 --- 0.02449 0.02472 0.02507 0.03591 0.04591 Eigenvalues --- 0.04800 0.04983 0.05408 0.05512 0.05603 Eigenvalues --- 0.05732 0.06351 0.06890 0.09297 0.12693 Eigenvalues --- 0.14795 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 0.16951 Eigenvalues --- 0.16991 0.18295 0.18587 0.21408 0.22047 Eigenvalues --- 0.22355 0.22693 0.23258 0.23565 0.23686 Eigenvalues --- 0.23916 0.24031 0.24554 0.24649 0.24988 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25733 0.26497 0.27205 0.28195 Eigenvalues --- 0.28372 0.28548 0.31174 0.32040 0.34299 Eigenvalues --- 0.34419 0.34490 0.34577 0.34773 0.34945 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 0.37511 0.40438 0.41087 0.41845 Eigenvalues --- 0.42246 0.42556 0.43033 0.44528 0.44736 Eigenvalues --- 0.46039 0.46106 0.46456 0.46681 0.46714 Eigenvalues --- 0.47091 0.47556 0.47621 0.48105 0.50215 Eigenvalues --- 0.51769 0.51888 0.53611 0.54761 0.56607 Eigenvalues --- 0.59902 0.64697 1.25171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.99854530D-04. DidBck=T Rises=T En-DIIS coefs: 0.41579 0.58421 Iteration 1 RMS(Cart)= 0.06405974 RMS(Int)= 0.00139898 Iteration 2 RMS(Cart)= 0.00241173 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34269 -0.00030 0.00140 -0.00287 -0.00147 3.34121 R2 3.26025 -0.00027 0.00144 -0.00290 -0.00146 3.25879 R3 2.57551 -0.00042 0.00121 -0.00247 -0.00126 2.57426 R4 2.54616 0.00070 -0.00203 0.00411 0.00208 2.54824 R5 2.67233 0.00009 -0.00265 0.00493 0.00227 2.67461 R6 1.84808 0.00078 -0.00005 0.00055 0.00051 1.84858 R7 2.57547 -0.00027 -0.00130 0.00225 0.00094 2.57641 R8 2.75308 0.00150 -0.00063 0.00241 0.00177 2.75485 R9 2.54750 0.00009 0.00187 -0.00336 -0.00149 2.54601 R10 2.45393 0.00054 -0.00166 0.00330 0.00164 2.45557 R11 2.61749 -0.00029 -0.00152 0.00260 0.00108 2.61857 R12 2.50777 0.00035 0.00072 -0.00113 -0.00041 2.50736 R13 2.50743 -0.00004 -0.00275 0.00500 0.00226 2.50969 R14 2.56827 -0.00067 -0.00132 0.00201 0.00069 2.56896 R15 2.20004 0.00013 -0.00052 0.00099 0.00047 2.20051 R16 2.97448 -0.00045 -0.00118 0.00162 0.00044 2.97492 R17 2.94025 0.00022 -0.00068 0.00149 0.00081 2.94106 R18 2.91522 0.00061 -0.00016 0.00096 0.00080 2.91602 R19 2.91023 0.00003 -0.00046 0.00087 0.00041 2.91064 R20 2.85812 -0.00030 -0.00105 0.00163 0.00058 2.85870 R21 2.06630 -0.00099 0.00082 -0.00239 -0.00157 2.06473 R22 2.06312 0.00006 0.00031 -0.00051 -0.00020 2.06292 R23 2.05770 0.00069 0.00070 -0.00067 0.00003 2.05773 R24 2.64165 0.00061 -0.00036 0.00109 0.00073 2.64238 R25 2.64731 0.00004 -0.00056 0.00106 0.00050 2.64782 R26 2.06062 0.00022 -0.00011 0.00040 0.00029 2.06091 R27 2.06485 -0.00005 0.00015 -0.00032 -0.00017 2.06467 R28 2.06592 0.00003 0.00024 -0.00041 -0.00017 2.06574 R29 2.62192 0.00016 0.00000 0.00011 0.00011 2.62203 R30 2.63517 0.00015 -0.00016 0.00039 0.00022 2.63539 R31 2.04682 -0.00014 0.00016 -0.00042 -0.00025 2.04657 R32 2.59744 0.00025 0.00024 -0.00029 -0.00005 2.59739 R33 2.78642 -0.00016 -0.00025 0.00031 0.00006 2.78648 R34 2.62675 -0.00030 0.00006 -0.00032 -0.00026 2.62649 R35 2.04666 -0.00003 -0.00011 0.00019 0.00007 2.04673 R36 2.62502 -0.00029 -0.00001 -0.00019 -0.00020 2.62482 R37 2.04837 -0.00006 -0.00011 0.00014 0.00003 2.04840 R38 2.04249 -0.00011 0.00020 -0.00046 -0.00026 2.04223 R39 2.04083 -0.00006 -0.00018 0.00027 0.00009 2.04092 R40 2.65844 0.00010 -0.00103 0.00195 0.00092 2.65936 R41 2.65881 -0.00041 -0.00131 0.00210 0.00080 2.65961 R42 2.04323 -0.00015 -0.00029 0.00040 0.00011 2.04334 R43 2.62196 0.00018 0.00029 -0.00041 -0.00012 2.62184 R44 2.04962 -0.00008 0.00053 -0.00104 -0.00051 2.04911 R45 2.62363 0.00024 0.00048 -0.00072 -0.00024 2.62339 R46 2.04680 0.00009 0.00055 -0.00092 -0.00037 2.04643 R47 2.65821 -0.00018 -0.00101 0.00173 0.00072 2.65893 R48 2.04941 -0.00005 0.00015 -0.00032 -0.00017 2.04924 R49 2.65569 -0.00004 -0.00066 0.00118 0.00052 2.65622 R50 2.04975 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-0.00059 1.92704 A55 2.14401 -0.00045 -0.00050 0.00038 -0.00013 2.14388 A56 2.21153 -0.00067 -0.00201 0.00272 0.00071 2.21224 A57 1.92742 0.00005 0.00061 -0.00110 -0.00048 1.92693 A58 2.10554 -0.00013 0.00020 -0.00057 -0.00038 2.10517 A59 2.25021 0.00008 -0.00081 0.00166 0.00086 2.25107 A60 2.06950 -0.00006 0.00041 -0.00079 -0.00038 2.06912 A61 2.08508 -0.00006 0.00084 -0.00158 -0.00074 2.08434 A62 2.12860 0.00013 -0.00125 0.00238 0.00113 2.12973 A63 2.12439 0.00026 0.00232 -0.00392 -0.00160 2.12279 A64 2.08841 -0.00015 -0.00209 0.00363 0.00155 2.08996 A65 2.07038 -0.00011 -0.00024 0.00029 0.00005 2.07044 A66 2.00051 0.00105 0.00369 -0.00536 -0.00167 1.99884 A67 2.12456 -0.00050 -0.00135 0.00181 0.00046 2.12502 A68 2.15810 -0.00054 -0.00234 0.00355 0.00121 2.15931 A69 2.11089 0.00005 0.00024 -0.00036 -0.00012 2.11077 A70 2.09992 0.00001 -0.00077 0.00143 0.00066 2.10058 A71 2.07236 -0.00006 0.00053 -0.00107 -0.00054 2.07182 A72 2.11021 0.00010 -0.00079 0.00156 0.00078 2.11098 A73 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0.00036 -0.00061 -0.00025 3.13972 D116 -0.00023 -0.00000 0.00007 -0.00017 -0.00010 -0.00033 D117 -0.00069 -0.00000 -0.00023 0.00041 0.00017 -0.00052 D118 -3.14136 0.00001 0.00014 -0.00015 -0.00000 -3.14137 D119 3.13761 -0.00000 -0.00044 0.00073 0.00028 3.13790 D120 -0.00306 0.00000 -0.00007 0.00017 0.00011 -0.00295 D121 0.00160 -0.00000 0.00007 -0.00013 -0.00006 0.00154 D122 -3.14091 -0.00001 -0.00031 0.00042 0.00012 -3.14079 D123 -3.14138 0.00000 0.00036 -0.00057 -0.00021 -3.14159 D124 -0.00071 -0.00000 -0.00002 -0.00001 -0.00003 -0.00074 Item Value Threshold Converged? Maximum Force 0.002646 0.000002 NO RMS Force 0.000563 0.000001 NO Maximum Displacement 0.411614 0.000006 NO RMS Displacement 0.064531 0.000004 NO Predicted change in Energy=-4.754298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.778270 -1.773634 2.583565 2 9 0 -3.602333 -1.073238 1.755427 3 9 0 -7.036751 -1.135512 -1.447823 4 8 0 -0.875494 0.278519 -1.267313 5 7 0 -2.135659 2.067644 0.718682 6 7 0 1.554466 -1.020044 0.246683 7 7 0 -1.794817 2.785996 -0.388837 8 7 0 -3.482645 3.803341 0.716721 9 7 0 8.666863 1.002386 -1.668882 10 6 0 -1.571216 -0.212750 -0.136909 11 6 0 -0.891141 -1.570774 0.277287 12 6 0 -1.452269 0.816721 1.024228 13 6 0 -3.053763 -0.466669 -0.481441 14 6 0 -0.824295 -2.552392 -0.907748 15 6 0 0.484898 -1.396808 0.881186 16 6 0 -3.995499 -0.881277 0.465364 17 6 0 -3.528609 -0.288536 -1.787600 18 6 0 2.674025 -0.993168 1.062768 19 6 0 -5.332537 -1.113275 0.176021 20 6 0 -4.862207 -0.508836 -2.130916 21 6 0 -3.142898 2.692028 1.359622 22 6 0 2.440829 -1.372169 2.363217 23 6 0 -5.742540 -0.918339 -1.137623 24 6 0 3.967357 -0.574071 0.491866 25 6 0 -2.635336 3.811772 -0.346324 26 6 0 5.157967 -0.633069 1.239787 27 6 0 4.025535 -0.100327 -0.832133 28 6 0 6.366225 -0.229142 0.690347 29 6 0 5.228853 0.305438 -1.393013 30 6 0 6.410220 0.244664 -0.633793 31 6 0 7.654445 0.662199 -1.204937 32 1 0 -1.528607 -2.004036 1.051699 33 1 0 -0.395895 1.037164 1.189097 34 1 0 -1.884855 0.426127 1.944019 35 1 0 -0.174288 -2.161217 -1.691232 36 1 0 -1.819240 -2.720824 -1.326608 37 1 0 -0.426927 -3.513868 -0.572147 38 1 0 -1.058849 1.236991 -1.335435 39 1 0 -2.822036 0.024530 -2.546301 40 1 0 -6.022976 -1.431823 0.947311 41 1 0 -5.217036 -0.368362 -3.145482 42 1 0 -3.581032 2.313124 2.271972 43 1 0 3.135182 -1.432108 3.188262 44 1 0 -2.628125 4.585085 -1.102047 45 1 0 5.147019 -1.002778 2.259099 46 1 0 3.112344 -0.053806 -1.412340 47 1 0 7.276582 -0.280388 1.277347 48 1 0 5.260394 0.670321 -2.413916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.512876 0.000000 3 F 8.816680 4.696799 0.000000 4 O 4.666425 4.289505 6.324013 0.000000 5 N 5.169544 3.618165 6.242968 2.955192 0.000000 6 N 2.575149 5.373241 8.757494 3.143749 4.834628 7 N 6.020479 4.770605 6.631557 2.811462 1.363379 8 N 7.262448 4.987410 6.458265 4.812276 2.197048 9 N 9.381870 12.906095 15.850015 9.578196 11.114393 10 C 3.918854 2.906339 5.695792 1.415340 2.500166 11 C 2.854296 3.127779 6.397966 2.409547 3.870626 12 C 3.757230 2.954551 6.411606 2.423528 1.457803 13 C 5.078080 2.381687 4.152762 2.432644 2.950586 14 C 3.919686 4.122850 6.394829 2.854113 5.070472 15 C 1.768095 4.192189 7.878309 3.045231 4.346971 16 C 5.298297 1.362238 3.601962 3.752563 3.495614 17 C 6.313620 3.629633 3.624897 2.762475 3.711245 18 C 2.552614 6.314971 10.031077 4.432330 5.711395 19 C 6.601084 2.343019 2.354083 4.887283 4.542330 20 C 7.459292 4.124258 2.363890 4.154470 4.710894 21 C 6.067597 3.813787 6.139536 4.226930 1.347290 22 C 1.724479 6.081001 10.217854 5.186860 5.956598 23 C 7.556436 3.601975 1.348470 5.013723 5.037018 24 C 3.998053 7.690641 11.187850 5.222531 6.654090 25 C 7.171730 5.405161 6.712777 4.053288 2.103781 26 C 4.721056 8.786495 12.497474 6.596908 7.795023 27 C 5.001167 8.113347 11.127662 4.934876 6.713080 28 C 6.098767 10.060767 13.602685 7.518819 8.806705 29 C 6.320079 9.476458 12.350076 6.105701 7.861340 30 C 6.792921 10.377690 13.542103 7.313285 8.842200 31 C 8.219964 11.768200 14.802769 8.538792 10.075799 32 H 2.778737 2.379486 6.110777 3.318799 4.130132 33 H 3.350192 3.880176 7.468255 2.615246 2.076044 34 H 3.512863 2.287661 6.362809 3.369458 2.063718 35 H 4.396757 4.981430 6.942962 2.573657 5.247660 36 H 4.788912 3.923379 5.454386 3.144873 5.216585 37 H 3.799925 4.632222 7.079065 3.881580 5.978234 38 H 5.272327 4.621677 6.432473 0.978227 2.463514 39 H 6.520055 4.507641 4.507347 2.342935 3.912230 40 H 7.003650 2.577043 2.617672 5.858874 5.235435 41 H 8.410735 5.207978 2.604213 4.774407 5.510062 42 H 5.983494 3.425598 6.137749 4.897560 2.135901 43 H 2.457098 6.897529 11.182552 6.234093 6.791823 44 H 8.100652 6.413334 7.230544 4.652477 3.145645 45 H 4.448085 8.764120 12.735899 7.095630 8.052191 46 H 4.936898 7.494057 10.206639 4.004289 6.048417 47 H 6.794412 10.918239 14.595522 8.558271 9.716771 48 H 7.144029 9.948434 12.466521 6.254385 8.152747 6 7 8 9 10 6 N 0.000000 7 N 5.109553 0.000000 8 N 6.989884 2.259649 0.000000 9 N 7.638443 10.689552 12.694369 0.000000 10 C 3.250963 3.017606 4.528933 10.423136 0.000000 11 C 2.507037 4.499089 5.982484 10.087823 1.574258 12 C 3.608149 2.447884 3.624484 10.473020 1.556341 13 C 4.698103 3.489034 4.455617 11.871867 1.543089 14 C 3.056027 5.450648 7.078211 10.163555 2.574103 15 C 1.299431 4.930102 6.542935 8.899637 2.581882 16 C 5.556005 4.361371 4.719306 12.978390 2.585886 17 C 5.523682 3.796752 4.797624 12.264180 2.561623 18 C 1.385687 6.029908 7.812224 6.881733 4.479995 19 C 6.887997 5.295173 5.280869 14.278057 3.880258 20 C 6.862071 4.826971 5.348561 13.621050 3.859321 21 C 6.089610 2.209811 1.328069 12.308420 3.625952 22 C 2.321497 6.542541 8.036442 7.788443 4.867380 23 C 7.427849 5.465098 5.553375 14.546557 4.347324 24 C 2.465978 6.728175 8.643774 5.407348 5.585849 25 C 6.422815 1.326837 1.359437 11.720986 4.168091 26 C 3.757822 7.917299 9.727051 4.842253 6.881415 27 C 2.848843 6.511826 8.602927 4.843351 5.640887 28 C 4.896466 8.766886 10.642455 3.517892 7.980451 29 C 4.236346 7.516214 9.621668 3.518772 6.934498 30 C 5.094416 8.593079 10.599852 2.595764 8.009960 31 C 6.492063 9.719314 11.730060 1.164458 9.328400 32 H 3.334911 5.009034 6.136457 10.972135 2.150188 33 H 2.987334 2.739575 4.171678 9.502781 2.168400 34 H 4.098938 3.319534 3.932527 11.167985 2.199271 35 H 2.836614 5.366309 7.233217 9.390146 2.857246 36 H 4.092650 5.586151 7.036110 11.132736 2.786994 37 H 3.288701 6.449265 8.033688 10.212561 3.520825 38 H 3.798253 1.958855 4.083171 9.734254 1.949548 39 H 5.295816 3.651784 5.036182 11.563774 2.725073 40 H 7.620898 6.119855 5.823521 15.118242 4.741291 41 H 7.601626 5.409312 5.943722 14.029325 4.729454 42 H 6.448655 3.239457 2.156208 12.932877 4.027668 43 H 3.364721 7.408976 8.792843 7.753587 5.890143 44 H 7.122543 2.107081 2.156210 11.863127 5.006772 45 H 4.117833 8.339991 9.997440 5.642608 7.176328 46 H 2.472440 5.761273 7.931228 5.659862 4.856720 47 H 5.861055 9.719524 11.521810 3.501237 8.960369 48 H 4.865185 7.638915 9.800889 3.502767 7.255031 11 12 13 14 15 11 C 0.000000 12 C 2.563770 0.000000 13 C 2.543944 2.545371 0.000000 14 C 1.540243 3.934184 3.082613 0.000000 15 C 1.512759 2.944959 3.904361 2.499928 0.000000 16 C 3.185564 3.108625 1.398287 3.838567 4.529088 17 C 3.586660 3.665945 1.401164 3.634900 4.945596 18 C 3.696082 4.505939 5.955615 4.307244 2.233423 19 C 4.466045 4.415974 2.458285 4.854880 5.866873 20 C 4.764087 4.831120 2.448064 4.687963 6.201031 21 C 4.940986 2.547056 3.657162 6.166103 5.487111 22 C 3.936061 4.662654 6.253204 4.770028 2.454117 23 C 5.095460 5.107882 2.804300 5.187688 6.563955 24 C 4.964319 5.620503 7.089076 5.369599 3.599443 25 C 5.692355 3.499770 4.300976 6.640606 6.194509 26 C 6.196564 6.770789 8.391832 6.639516 4.748628 27 C 5.250403 5.856056 7.097441 5.434997 4.141550 28 C 7.391884 7.895198 9.495561 7.723663 5.999156 29 C 6.615467 7.123331 8.368324 6.711428 5.529442 30 C 7.578638 8.055744 9.491902 7.761236 6.332380 31 C 8.956014 9.376848 10.791826 9.072538 7.745568 32 H 1.092609 2.821924 2.653322 2.153180 2.109977 33 H 2.806779 1.091651 3.480873 4.179138 2.606689 34 H 2.784435 1.088903 2.836598 4.257809 3.173080 35 H 2.176595 4.227892 3.553374 1.090584 2.763364 36 H 2.180931 4.263253 2.705470 1.092579 3.454913 37 H 2.170863 4.727974 4.024166 1.093145 2.724985 38 H 3.242305 2.428871 2.758886 3.820649 3.772726 39 H 3.774387 3.905446 2.135093 3.649158 4.970279 40 H 5.177256 5.094432 3.433523 5.632336 6.508304 41 H 5.645752 5.741461 3.433152 5.391996 7.055764 42 H 5.128250 2.885779 3.947981 6.432998 5.677118 43 H 4.970340 5.548422 7.259603 5.806013 3.513951 44 H 6.543261 4.483775 5.107499 7.364450 7.029022 45 H 6.380406 6.956011 8.663187 6.934466 4.877426 46 H 4.602600 5.246940 6.249633 4.689848 3.737297 47 H 8.329280 8.801167 10.480652 8.692574 6.894223 48 H 7.078592 7.543348 8.611180 7.048252 6.159227 16 17 18 19 20 16 C 0.000000 17 C 2.375958 0.000000 18 C 6.697161 6.862490 0.000000 19 C 1.387521 2.791085 8.056413 0.000000 20 C 2.762348 1.394591 8.199329 2.430744 0.000000 21 C 3.780891 4.351729 6.892415 4.547062 5.038394 22 C 6.728235 7.351036 1.374479 8.079361 8.618406 23 C 2.371306 2.391780 8.699764 1.389878 1.388996 24 C 7.968824 7.840089 1.474543 9.320865 9.211105 25 C 4.953140 4.437086 7.298103 5.639488 5.177970 26 C 9.189521 9.205454 2.516143 10.555230 10.572652 27 C 8.162743 7.616655 2.492868 9.466571 8.991423 28 C 10.384663 10.200563 3.788769 11.743392 11.580822 29 C 9.484225 8.786446 3.774173 10.771146 10.150716 30 C 10.524015 10.019775 4.285989 11.848720 11.396349 31 C 11.869853 11.238509 5.717281 13.180328 12.605369 32 H 2.773073 3.873573 4.322510 4.003767 4.845364 33 H 4.142627 4.520188 3.682746 5.479156 5.775859 34 H 2.889731 4.139764 4.855347 4.169183 5.132629 35 H 4.570646 3.842875 4.130586 5.585011 4.990018 36 H 3.366185 3.008402 5.374322 4.145523 3.847006 37 H 4.554302 4.636866 4.317728 5.512496 5.579578 38 H 4.043990 2.937924 4.965817 5.106140 4.259840 39 H 3.356729 1.082997 6.653403 3.874049 2.149261 40 H 2.155467 3.874108 8.708822 1.083083 3.416837 41 H 3.846225 2.168180 8.964854 3.405968 1.083965 42 H 3.693212 4.821982 7.177708 4.381894 5.384264 43 H 7.652725 8.394824 2.218797 8.993193 9.649058 44 H 5.848727 5.003302 7.994756 6.435729 5.656653 45 H 9.317612 9.599606 2.747180 10.685154 10.940787 46 H 7.398103 6.655688 2.683409 8.658025 8.019781 47 H 11.317252 11.231478 4.662362 12.684498 12.610259 48 H 9.816785 8.863309 4.641533 11.049850 10.194977 21 22 23 24 25 21 C 0.000000 22 C 6.978747 0.000000 23 C 5.101874 8.912316 0.000000 24 C 7.872492 2.543463 9.851693 0.000000 25 C 2.102784 7.744825 5.714439 7.970805 0.000000 26 C 8.942874 3.031700 11.160399 1.407274 9.110869 27 C 7.999217 3.786705 9.807026 1.407405 7.740009 28 C 9.970185 4.417436 12.265343 2.431653 9.921278 29 C 9.130117 4.969578 11.042387 2.432627 8.673834 30 C 10.061082 5.229941 12.218674 2.811586 9.727743 31 C 11.281834 6.637181 13.490064 4.242891 10.795212 32 H 4.975316 4.227973 4.871252 5.706473 6.083004 33 H 3.211492 3.902621 6.150140 4.703210 3.882146 34 H 2.656784 4.703312 5.117210 6.112081 4.155897 35 H 6.455567 4.888761 5.732073 4.943498 6.598646 36 H 6.186023 5.794986 4.321684 6.434291 6.655958 37 H 7.044244 4.628959 5.942413 5.392982 7.654611 38 H 3.704555 5.721494 5.159606 5.646390 3.176972 39 H 4.740753 7.331568 3.376791 7.462214 4.383829 40 H 5.046880 8.581629 2.165471 10.037426 6.375334 41 H 5.827865 9.486638 2.147120 9.880572 5.654554 42 H 1.080700 7.060632 5.171055 8.275437 3.161608 43 H 7.730894 1.080008 9.888943 2.949457 8.560985 44 H 3.147772 8.555187 6.323648 8.523956 1.081287 45 H 9.120492 2.733268 11.407337 2.167604 9.514892 46 H 7.372343 4.055102 8.901228 2.151214 7.008203 47 H 10.835478 5.074998 13.256567 3.413824 10.845653 48 H 9.430918 5.911236 11.190054 3.415263 8.745639 26 27 28 29 30 26 C 0.000000 27 C 2.420551 0.000000 28 C 1.387417 2.795239 0.000000 29 C 2.795971 1.388238 2.433060 0.000000 30 C 2.418440 2.417660 1.407044 1.405610 0.000000 31 C 3.726499 3.726850 2.458882 2.458891 1.431306 32 H 6.828265 6.166152 8.099950 7.548083 8.421551 33 H 5.799796 4.992826 6.897721 6.232215 7.090430 34 H 7.156758 6.551098 8.371463 7.858447 8.688286 35 H 6.273680 4.756452 7.223790 5.947037 7.089583 36 H 7.721821 6.424399 8.790814 7.670612 8.774858 37 H 6.540119 5.616429 7.650505 6.873774 7.802368 38 H 6.984103 5.281354 7.834862 6.356595 7.567299 39 H 8.857051 7.059971 9.744967 8.137923 9.430838 40 H 11.213254 10.291350 12.450091 11.623203 12.644955 41 H 11.266826 9.531451 12.202660 10.613282 11.911234 42 H 9.279848 8.562715 10.388098 9.750743 10.608823 43 H 2.920048 4.327810 4.257505 5.328284 5.305238 44 H 9.661084 8.142305 10.357981 8.951655 10.037440 45 H 1.084344 3.409964 2.132125 3.880213 3.394203 46 H 3.399102 1.082923 3.878114 2.146867 3.401648 47 H 2.148097 3.879643 1.084410 3.415729 2.163034 48 H 3.880575 2.149607 3.415895 1.084609 2.161509 31 32 33 34 35 31 C 0.000000 32 H 9.824951 0.000000 33 H 8.407138 3.248202 0.000000 34 H 10.048378 2.613205 1.777716 0.000000 35 H 8.336499 3.063096 4.309878 4.778644 0.000000 36 H 10.060335 2.500919 4.741008 4.539230 1.775381 37 H 9.118582 2.475918 4.880045 4.896959 1.773652 38 H 8.733207 4.052572 2.617767 3.477730 3.529428 39 H 10.581235 4.328238 4.567799 4.604624 3.538249 40 H 14.003176 4.531852 6.149667 4.644292 6.457638 41 H 13.057672 5.822050 6.633814 6.134954 5.546034 42 H 11.876464 4.933496 3.598026 2.558384 6.879871 43 H 6.641540 5.161679 4.749997 5.495630 5.940846 44 H 11.005946 7.018837 4.777021 5.208444 7.202850 45 H 4.588996 6.857428 6.002513 7.182499 6.727808 46 H 4.602864 5.604759 4.501715 6.038832 3.914194 47 H 2.681974 8.975145 7.785283 9.212792 8.238048 48 H 2.682009 8.077946 6.716389 8.372921 6.170547 36 37 38 39 40 36 H 0.000000 37 H 1.771063 0.000000 38 H 4.030208 4.853102 0.000000 39 H 3.167053 4.706814 2.458676 0.000000 40 H 4.950115 6.161123 6.080795 4.957047 0.000000 41 H 4.515241 6.281832 4.810816 2.499882 4.304817 42 H 6.433842 7.210495 4.531320 5.387903 4.662880 43 H 6.825770 5.582384 6.721445 8.396157 9.428347 44 H 7.353980 8.409465 3.704973 4.787706 7.206113 45 H 8.021081 6.737240 7.513324 9.362322 11.254940 46 H 5.607215 5.020398 4.367027 6.042257 9.535249 47 H 9.770889 8.556872 8.866142 10.802561 13.353388 48 H 7.924855 7.296929 6.435609 8.109269 11.959569 41 42 43 44 45 41 H 0.000000 42 H 6.262244 0.000000 43 H 10.536006 7.744281 0.000000 44 H 5.951028 4.177779 9.371716 0.000000 45 H 11.705795 9.336715 2.257245 10.147629 0.000000 46 H 8.513596 7.998613 4.802685 7.387055 4.303477 47 H 13.253665 11.207291 4.704173 11.288824 2.453716 48 H 10.554175 10.140373 6.349892 8.903657 4.964794 46 47 48 46 H 0.000000 47 H 4.962522 0.000000 48 H 2.478231 4.312108 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2688923 0.0619831 0.0588814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3074.3593022749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= -0.004223 0.013416 0.003188 Rot= 1.000000 -0.000607 -0.000096 0.000652 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1986. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2025 929. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1986. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1342 230. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43959313 A.U. after 11 cycles NFock= 11 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 -0.000338467 -0.000095261 0.000114815 2 9 0.000094201 -0.000490546 0.000010435 3 9 0.000049019 -0.000040020 0.000052831 4 8 0.000108746 -0.000466946 0.000367695 5 7 0.000493455 0.000629770 -0.000872851 6 7 0.000418455 0.000278581 0.000117126 7 7 0.000843607 -0.001327242 -0.000906592 8 7 -0.000998770 0.000661421 0.000688747 9 7 -0.000357412 -0.000126396 0.000161722 10 6 -0.000124120 0.000056830 0.000038297 11 6 -0.000116111 0.000726566 -0.000611538 12 6 0.000637468 -0.000066492 -0.000252638 13 6 -0.000114030 0.000470586 -0.000129768 14 6 0.000074383 0.000176680 0.000080583 15 6 0.000487789 0.000197987 0.000078982 16 6 0.000156282 0.000052586 -0.000054628 17 6 0.000264262 -0.000183684 0.000301993 18 6 -0.000342806 -0.000086462 -0.000693392 19 6 -0.000232728 -0.000016981 -0.000273924 20 6 -0.000191541 -0.000110853 0.000168476 21 6 0.000132327 0.001355469 -0.001607614 22 6 -0.000287333 -0.000003008 0.000166267 23 6 -0.000020305 0.000068977 -0.000013692 24 6 -0.000092965 0.000094082 -0.000366760 25 6 -0.000352146 -0.001712846 0.002425411 26 6 -0.000264159 0.000131883 -0.000421376 27 6 -0.000295215 -0.000370816 0.000824114 28 6 -0.000258701 0.000142862 -0.000531950 29 6 0.000356364 -0.000109633 0.000543630 30 6 0.000068647 -0.000028939 0.000148648 31 6 0.000780886 0.000255937 -0.000326893 32 1 -0.000603374 -0.000108873 0.000417548 33 1 0.000235257 -0.000121049 -0.000083029 34 1 0.000003518 0.000068644 -0.000051314 35 1 0.000080791 0.000146152 -0.000010248 36 1 0.000026709 -0.000000237 0.000020963 37 1 0.000135423 -0.000058096 -0.000002988 38 1 -0.000109319 -0.000083743 0.000288003 39 1 0.000154829 0.000045032 0.000039853 40 1 0.000024954 0.000026188 -0.000074372 41 1 0.000013998 -0.000005094 0.000114660 42 1 -0.000198979 0.000165765 -0.000054744 43 1 -0.000144562 0.000035109 -0.000051403 44 1 -0.000054744 -0.000096988 0.000213012 45 1 -0.000034877 -0.000052344 0.000057987 46 1 -0.000337797 -0.000080494 0.000033873 47 1 0.000096558 0.000072108 -0.000177843 48 1 0.000132532 -0.000016172 0.000093887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425411 RMS 0.000444462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002020847 RMS 0.000365104 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= -3.14D-04 DEPred=-4.75D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 2.5227D-01 7.3377D-01 Trust test= 6.60D-01 RLast= 2.45D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00225 0.00242 0.00289 0.00614 0.00788 Eigenvalues --- 0.00932 0.01104 0.01151 0.01389 0.01573 Eigenvalues --- 0.01584 0.01651 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 0.02604 0.03633 0.04610 Eigenvalues --- 0.04800 0.05041 0.05417 0.05496 0.05606 Eigenvalues --- 0.05810 0.06407 0.06860 0.09300 0.12787 Eigenvalues --- 0.14333 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 0.16917 Eigenvalues --- 0.17041 0.18314 0.19144 0.21770 0.22185 Eigenvalues --- 0.22524 0.22811 0.23319 0.23620 0.23862 Eigenvalues --- 0.23994 0.24439 0.24629 0.24793 0.24987 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25396 0.26181 0.27156 0.28008 0.28356 Eigenvalues --- 0.28514 0.29765 0.31441 0.31843 0.34418 Eigenvalues --- 0.34472 0.34538 0.34623 0.34787 0.34975 Eigenvalues --- 0.35263 0.35348 0.35429 0.35438 0.35535 Eigenvalues --- 0.35595 0.35613 0.35650 0.35861 0.35915 Eigenvalues --- 0.36037 0.37373 0.40558 0.41103 0.41794 Eigenvalues --- 0.42183 0.42473 0.43127 0.44673 0.44965 Eigenvalues --- 0.46047 0.46130 0.46493 0.46683 0.46852 Eigenvalues --- 0.47104 0.47552 0.47737 0.48566 0.50529 Eigenvalues --- 0.51428 0.51867 0.53949 0.54307 0.57898 Eigenvalues --- 0.60091 0.64447 1.25148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.56887666D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.30132 0.18350 0.51518 Iteration 1 RMS(Cart)= 0.02908876 RMS(Int)= 0.00020323 Iteration 2 RMS(Cart)= 0.00037462 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34121 -0.00015 0.00226 -0.00266 -0.00040 3.34082 R2 3.25879 -0.00001 0.00229 -0.00238 -0.00009 3.25870 R3 2.57426 0.00011 0.00195 -0.00197 -0.00002 2.57424 R4 2.54824 -0.00005 -0.00324 0.00339 0.00014 2.54838 R5 2.67461 -0.00071 -0.00393 0.00328 -0.00065 2.67396 R6 1.84858 -0.00008 -0.00040 0.00044 0.00004 1.84862 R7 2.57641 -0.00140 -0.00181 0.00060 -0.00121 2.57520 R8 2.75485 -0.00018 -0.00180 0.00190 0.00010 2.75495 R9 2.54601 0.00073 0.00269 -0.00211 0.00058 2.54659 R10 2.45557 -0.00031 -0.00261 0.00250 -0.00010 2.45546 R11 2.61857 -0.00094 -0.00210 0.00116 -0.00093 2.61764 R12 2.50736 0.00044 0.00092 -0.00055 0.00037 2.50773 R13 2.50969 -0.00146 -0.00400 0.00293 -0.00107 2.50862 R14 2.56896 -0.00050 -0.00165 0.00112 -0.00053 2.56843 R15 2.20051 -0.00041 -0.00079 0.00066 -0.00013 2.20038 R16 2.97492 -0.00140 -0.00135 -0.00133 -0.00268 2.97224 R17 2.94106 -0.00063 -0.00116 0.00015 -0.00101 2.94005 R18 2.91602 -0.00019 -0.00070 0.00054 -0.00015 2.91586 R19 2.91064 -0.00023 -0.00069 0.00034 -0.00035 2.91028 R20 2.85870 -0.00043 -0.00133 0.00064 -0.00069 2.85801 R21 2.06473 0.00069 0.00182 -0.00111 0.00071 2.06544 R22 2.06292 0.00019 0.00042 -0.00015 0.00026 2.06319 R23 2.05773 -0.00007 0.00059 -0.00057 0.00002 2.05775 R24 2.64238 0.00002 -0.00083 0.00098 0.00015 2.64253 R25 2.64782 -0.00048 -0.00084 0.00037 -0.00047 2.64734 R26 2.06091 0.00011 -0.00030 0.00050 0.00020 2.06110 R27 2.06467 -0.00003 0.00025 -0.00031 -0.00006 2.06461 R28 2.06574 0.00010 0.00033 -0.00019 0.00014 2.06588 R29 2.62203 0.00021 -0.00007 0.00032 0.00025 2.62228 R30 2.63539 0.00015 -0.00030 0.00047 0.00017 2.63557 R31 2.04657 0.00009 0.00032 -0.00024 0.00008 2.04665 R32 2.59739 0.00038 0.00025 0.00016 0.00041 2.59780 R33 2.78648 -0.00023 -0.00026 -0.00007 -0.00034 2.78615 R34 2.62649 -0.00026 0.00024 -0.00055 -0.00032 2.62617 R35 2.04673 -0.00008 -0.00015 0.00005 -0.00010 2.04663 R36 2.62482 -0.00019 0.00014 -0.00039 -0.00025 2.62457 R37 2.04840 -0.00011 -0.00012 -0.00004 -0.00016 2.04824 R38 2.04223 -0.00003 0.00036 -0.00043 -0.00007 2.04216 R39 2.04092 -0.00013 -0.00022 0.00004 -0.00018 2.04074 R40 2.65936 -0.00027 -0.00155 0.00132 -0.00023 2.65914 R41 2.65961 -0.00096 -0.00171 0.00065 -0.00105 2.65856 R42 2.04334 -0.00022 -0.00033 0.00002 -0.00031 2.04303 R43 2.62184 0.00032 0.00034 0.00000 0.00034 2.62218 R44 2.04911 0.00007 0.00082 -0.00076 0.00006 2.04917 R45 2.62339 0.00047 0.00059 -0.00010 0.00049 2.62388 R46 2.04643 0.00026 0.00074 -0.00039 0.00035 2.04678 R47 2.65893 -0.00059 -0.00139 0.00078 -0.00061 2.65832 R48 2.04924 -0.00002 0.00025 -0.00029 -0.00004 2.04920 R49 2.65622 -0.00030 -0.00095 0.00065 -0.00030 2.65592 R50 2.04961 -0.00009 0.00015 -0.00030 -0.00015 2.04947 R51 2.70478 0.00047 0.00165 -0.00113 0.00052 2.70529 A1 1.55812 -0.00049 -0.00224 0.00147 -0.00077 1.55735 A2 1.87924 -0.00056 0.00041 -0.00169 -0.00128 1.87796 A3 2.10039 -0.00039 -0.00114 0.00095 -0.00018 2.10021 A4 1.90622 0.00027 -0.00064 0.00099 0.00035 1.90657 A5 2.27631 0.00012 0.00169 -0.00194 -0.00024 2.27607 A6 1.96392 -0.00018 0.00111 -0.00175 -0.00064 1.96328 A7 1.79563 -0.00156 -0.00305 0.00003 -0.00302 1.79261 A8 1.79701 -0.00170 -0.00336 -0.00057 -0.00393 1.79307 A9 1.87257 0.00013 -0.00068 -0.00127 -0.00195 1.87061 A10 1.90573 -0.00040 -0.00134 0.00007 -0.00127 1.90445 A11 1.92950 0.00004 0.00100 0.00023 0.00123 1.93074 A12 1.91910 -0.00022 0.00025 -0.00123 -0.00098 1.91812 A13 1.90905 -0.00017 -0.00167 0.00290 0.00123 1.91028 A14 1.92714 0.00060 0.00234 -0.00072 0.00162 1.92876 A15 1.94561 0.00030 -0.00245 0.00264 0.00019 1.94580 A16 1.98099 -0.00045 -0.00305 0.00070 -0.00234 1.97865 A17 1.85096 -0.00006 0.00087 -0.00046 0.00041 1.85137 A18 1.91873 -0.00003 -0.00111 0.00039 -0.00071 1.91802 A19 1.89433 0.00008 0.00466 -0.00277 0.00189 1.89622 A20 1.86854 0.00017 0.00172 -0.00089 0.00083 1.86937 A21 1.95562 -0.00068 -0.00079 -0.00016 -0.00095 1.95467 A22 1.88810 0.00036 0.00161 -0.00019 0.00143 1.88953 A23 1.87403 0.00014 0.00111 -0.00179 -0.00068 1.87336 A24 1.89675 -0.00012 -0.00376 0.00328 -0.00048 1.89627 A25 1.94182 0.00036 0.00029 0.00016 0.00045 1.94227 A26 1.90635 -0.00005 0.00171 -0.00143 0.00029 1.90664 A27 2.14680 0.00032 0.00123 -0.00068 0.00057 2.14737 A28 2.10925 -0.00033 -0.00140 0.00089 -0.00051 2.10875 A29 2.02713 0.00001 0.00014 -0.00021 -0.00006 2.02707 A30 1.92837 -0.00021 -0.00488 0.00438 -0.00050 1.92787 A31 1.93230 0.00004 0.00028 -0.00005 0.00024 1.93254 A32 1.91784 0.00005 0.00120 -0.00107 0.00013 1.91797 A33 1.89931 0.00007 0.00115 -0.00111 0.00005 1.89936 A34 1.89587 0.00003 0.00121 -0.00141 -0.00020 1.89567 A35 1.88928 0.00002 0.00117 -0.00088 0.00029 1.88957 A36 1.97726 0.00055 0.00097 0.00007 0.00104 1.97830 A37 2.10690 -0.00020 0.00094 -0.00138 -0.00043 2.10646 A38 2.19830 -0.00035 -0.00171 0.00117 -0.00052 2.19778 A39 2.08133 0.00009 -0.00027 0.00054 0.00027 2.08160 A40 2.03985 -0.00002 0.00029 -0.00045 -0.00016 2.03969 A41 2.16200 -0.00008 -0.00002 -0.00008 -0.00010 2.16190 A42 2.13350 0.00001 -0.00045 0.00051 0.00006 2.13356 A43 2.05862 -0.00015 -0.00331 0.00316 -0.00015 2.05847 A44 2.09104 0.00014 0.00376 -0.00367 0.00009 2.09113 A45 1.99851 0.00001 -0.00071 0.00075 0.00005 1.99856 A46 2.07847 -0.00070 -0.00337 0.00208 -0.00129 2.07718 A47 2.20620 0.00069 0.00407 -0.00284 0.00123 2.20743 A48 2.04643 0.00005 0.00083 -0.00073 0.00010 2.04653 A49 2.11175 0.00001 0.00047 -0.00047 0.00000 2.11176 A50 2.12500 -0.00006 -0.00130 0.00119 -0.00011 2.12489 A51 2.06758 0.00010 0.00138 -0.00127 0.00011 2.06769 A52 2.12113 -0.00003 0.00089 -0.00096 -0.00008 2.12105 A53 2.09448 -0.00007 -0.00226 0.00223 -0.00004 2.09444 A54 1.92704 0.00097 0.00263 -0.00042 0.00221 1.92925 A55 2.14388 -0.00023 -0.00035 0.00004 -0.00031 2.14356 A56 2.21224 -0.00075 -0.00227 0.00036 -0.00191 2.21033 A57 1.92693 0.00012 0.00088 -0.00055 0.00033 1.92727 A58 2.10517 -0.00013 0.00044 -0.00088 -0.00044 2.10472 A59 2.25107 0.00001 -0.00131 0.00142 0.00011 2.25118 A60 2.06912 -0.00002 0.00063 -0.00069 -0.00006 2.06906 A61 2.08434 0.00011 0.00126 -0.00109 0.00017 2.08451 A62 2.12973 -0.00009 -0.00189 0.00178 -0.00011 2.12962 A63 2.12279 0.00074 0.00317 -0.00175 0.00142 2.12420 A64 2.08996 -0.00057 -0.00292 0.00190 -0.00102 2.08894 A65 2.07044 -0.00017 -0.00025 -0.00015 -0.00039 2.07004 A66 1.99884 0.00202 0.00442 -0.00002 0.00440 2.00324 A67 2.12502 -0.00092 -0.00151 -0.00042 -0.00193 2.12310 A68 2.15931 -0.00110 -0.00291 0.00044 -0.00247 2.15684 A69 2.11077 0.00012 0.00029 -0.00005 0.00024 2.11101 A70 2.10058 -0.00010 -0.00114 0.00094 -0.00019 2.10038 A71 2.07182 -0.00002 0.00084 -0.00089 -0.00005 2.07177 A72 2.11098 -0.00001 -0.00124 0.00123 -0.00001 2.11098 A73 2.07559 -0.00023 -0.00292 0.00235 -0.00057 2.07503 A74 2.09661 0.00024 0.00415 -0.00358 0.00057 2.09718 A75 2.09203 0.00021 0.00150 -0.00110 0.00040 2.09242 A76 2.09782 0.00011 0.00175 -0.00138 0.00037 2.09820 A77 2.09333 -0.00032 -0.00325 0.00248 -0.00077 2.09256 A78 2.09168 0.00037 0.00285 -0.00216 0.00069 2.09237 A79 2.09882 -0.00005 0.00037 -0.00036 0.00001 2.09883 A80 2.09268 -0.00033 -0.00322 0.00252 -0.00070 2.09198 A81 2.09046 -0.00052 -0.00316 0.00223 -0.00093 2.08953 A82 2.09548 0.00022 0.00096 -0.00054 0.00042 2.09590 A83 2.09724 0.00030 0.00220 -0.00169 0.00052 2.09776 A84 3.14109 -0.00000 -0.00037 0.00011 -0.00025 3.14084 A85 3.14088 0.00002 0.00009 0.00052 0.00061 3.14148 D1 0.00652 0.00001 -0.00029 0.00047 0.00019 0.00670 D2 3.10958 0.00006 0.00584 -0.00336 0.00247 3.11205 D3 -0.00273 -0.00006 -0.00079 -0.00074 -0.00153 -0.00426 D4 3.13325 -0.00003 -0.00002 -0.00070 -0.00072 3.13253 D5 -2.79062 0.00013 0.00944 -0.00424 0.00520 -2.78542 D6 -0.71137 -0.00027 0.00862 -0.00640 0.00222 -0.70915 D7 1.41212 0.00024 0.01130 -0.00711 0.00419 1.41631 D8 3.11554 0.00009 -0.00049 0.00219 0.00169 3.11723 D9 -0.00366 0.00018 0.00249 0.00209 0.00459 0.00093 D10 -1.00610 0.00031 0.00120 0.00652 0.00772 -0.99838 D11 1.08442 -0.00001 -0.00288 0.01036 0.00748 1.09190 D12 3.13989 0.00019 0.00059 0.00763 0.00821 -3.13508 D13 2.10773 0.00019 -0.00256 0.00669 0.00413 2.11186 D14 -2.08494 -0.00013 -0.00665 0.01054 0.00389 -2.08105 D15 -0.02947 0.00007 -0.00317 0.00780 0.00463 -0.02485 D16 -0.00165 -0.00017 -0.00220 -0.00213 -0.00434 -0.00599 D17 -3.13544 -0.00012 -0.00379 0.00113 -0.00266 -3.13810 D18 -3.11787 -0.00005 0.00125 -0.00230 -0.00105 -3.11892 D19 0.03153 0.00000 -0.00034 0.00097 0.00063 0.03216 D20 -0.00839 0.00004 0.00129 -0.00006 0.00123 -0.00717 D21 -3.10907 -0.00002 -0.00528 0.00408 -0.00121 -3.11027 D22 0.00635 -0.00009 -0.00196 -0.00053 -0.00250 0.00385 D23 -3.13254 -0.00004 -0.00058 -0.00023 -0.00081 -3.13334 D24 0.00794 -0.00014 -0.00206 -0.00144 -0.00350 0.00444 D25 -3.13947 -0.00007 -0.00181 0.00036 -0.00145 -3.14092 D26 0.00607 0.00007 0.00086 0.00116 0.00202 0.00808 D27 3.13947 0.00002 0.00253 -0.00226 0.00027 3.13974 D28 -0.00895 0.00005 0.00081 0.00022 0.00103 -0.00792 D29 3.13859 -0.00003 0.00055 -0.00162 -0.00107 3.13752 D30 -0.94087 0.00007 0.02548 -0.00090 0.02459 -0.91628 D31 1.23717 -0.00008 0.01970 0.00227 0.02197 1.25914 D32 -2.99948 -0.00015 0.02069 0.00128 0.02197 -2.97751 D33 -3.01150 0.00059 0.02734 0.00044 0.02778 -2.98371 D34 -0.83346 0.00045 0.02156 0.00362 0.02517 -0.80829 D35 1.21308 0.00037 0.02254 0.00263 0.02517 1.23825 D36 1.15268 0.00010 0.02536 0.00025 0.02561 1.17829 D37 -2.95247 -0.00005 0.01957 0.00343 0.02300 -2.92947 D38 -0.90593 -0.00012 0.02056 0.00244 0.02300 -0.88293 D39 1.14921 0.00013 0.00019 0.01858 0.01876 1.16797 D40 -0.93624 0.00018 0.00113 0.01675 0.01789 -0.91836 D41 -3.03581 0.00010 0.00127 0.01629 0.01756 -3.01825 D42 -3.08386 -0.00007 -0.00127 0.01636 0.01509 -3.06877 D43 1.11387 -0.00002 -0.00033 0.01454 0.01421 1.12808 D44 -0.98569 -0.00010 -0.00020 0.01408 0.01388 -0.97181 D45 -0.97570 -0.00004 -0.00168 0.01871 0.01703 -0.95867 D46 -3.06116 0.00001 -0.00074 0.01689 0.01615 -3.04501 D47 1.12246 -0.00007 -0.00061 0.01643 0.01582 1.13829 D48 -3.07574 -0.00035 -0.01954 -0.00916 -0.02870 -3.10444 D49 0.06618 -0.00016 -0.01289 -0.01203 -0.02491 0.04127 D50 1.14921 -0.00043 -0.01829 -0.00952 -0.02780 1.12140 D51 -1.99206 -0.00024 -0.01164 -0.01238 -0.02401 -2.01608 D52 -0.96493 -0.00043 -0.01900 -0.00941 -0.02842 -0.99335 D53 2.17698 -0.00024 -0.01235 -0.01227 -0.02462 2.15236 D54 1.13360 -0.00019 -0.00559 -0.00136 -0.00695 1.12664 D55 -0.97181 -0.00017 -0.00401 -0.00282 -0.00684 -0.97865 D56 -3.05785 -0.00025 -0.00641 -0.00102 -0.00743 -3.06528 D57 -1.07886 0.00019 0.00103 -0.00453 -0.00350 -1.08237 D58 3.09892 0.00021 0.00261 -0.00600 -0.00339 3.09553 D59 1.01287 0.00014 0.00021 -0.00419 -0.00398 1.00889 D60 -3.11727 -0.00005 -0.00311 -0.00209 -0.00520 -3.12247 D61 1.06052 -0.00003 -0.00153 -0.00355 -0.00508 1.05543 D62 -1.02553 -0.00010 -0.00393 -0.00175 -0.00568 -1.03121 D63 1.96825 -0.00016 -0.00151 -0.00183 -0.00334 1.96491 D64 -1.21706 -0.00008 0.00550 -0.00621 -0.00071 -1.21777 D65 -2.12249 -0.00012 -0.00791 0.00251 -0.00540 -2.12790 D66 0.97538 -0.00004 -0.00090 -0.00188 -0.00277 0.97260 D67 -0.06802 0.00006 -0.00196 -0.00109 -0.00306 -0.07107 D68 3.02986 0.00014 0.00505 -0.00547 -0.00043 3.02943 D69 0.00096 -0.00021 0.00110 -0.00281 -0.00172 -0.00076 D70 3.14023 0.00007 0.00385 -0.00236 0.00148 -3.14147 D71 -3.14094 -0.00039 -0.00527 -0.00008 -0.00535 3.13690 D72 -0.00167 -0.00011 -0.00252 0.00038 -0.00214 -0.00381 D73 -3.14089 -0.00004 -0.00366 0.00267 -0.00100 3.14129 D74 0.00818 -0.00010 -0.00382 0.00254 -0.00128 0.00690 D75 0.00100 0.00013 0.00255 -0.00000 0.00255 0.00354 D76 -3.13311 0.00008 0.00239 -0.00013 0.00226 -3.13085 D77 3.14036 0.00028 0.00345 0.00006 0.00351 -3.13932 D78 0.00006 0.00022 0.00256 0.00009 0.00265 0.00271 D79 0.00104 0.00001 0.00076 -0.00039 0.00037 0.00141 D80 -3.13926 -0.00005 -0.00013 -0.00036 -0.00048 -3.13975 D81 0.00023 -0.00006 -0.00087 -0.00033 -0.00120 -0.00097 D82 -3.14057 -0.00005 -0.00108 0.00038 -0.00070 -3.14127 D83 3.13420 -0.00000 -0.00074 -0.00017 -0.00091 3.13329 D84 -0.00660 0.00001 -0.00095 0.00054 -0.00041 -0.00701 D85 -0.00127 0.00009 0.00170 0.00087 0.00258 0.00131 D86 -3.13664 0.00006 0.00085 0.00084 0.00169 -3.13496 D87 3.13739 0.00003 0.00018 0.00055 0.00073 3.13812 D88 0.00201 0.00000 -0.00068 0.00052 -0.00016 0.00186 D89 -3.04773 -0.00004 0.00117 -0.00283 -0.00166 -3.04939 D90 0.09494 -0.00005 0.00129 -0.00337 -0.00208 0.09286 D91 0.09692 0.00002 0.00276 -0.00250 0.00026 0.09718 D92 -3.04360 0.00001 0.00288 -0.00304 -0.00016 -3.04376 D93 -3.14091 -0.00003 -0.00056 -0.00003 -0.00060 -3.14150 D94 0.00032 0.00007 0.00111 0.00002 0.00113 0.00145 D95 -0.00061 0.00003 0.00033 -0.00006 0.00027 -0.00035 D96 3.14062 0.00013 0.00200 -0.00001 0.00200 -3.14057 D97 3.14030 0.00005 0.00063 0.00038 0.00101 3.14131 D98 -0.00093 -0.00004 -0.00105 0.00032 -0.00073 -0.00166 D99 -0.00207 0.00004 0.00084 -0.00032 0.00051 -0.00156 D100 3.13989 -0.00006 -0.00085 -0.00038 -0.00123 3.13866 D101 -3.13628 -0.00001 0.00040 -0.00070 -0.00030 -3.13659 D102 0.01177 0.00000 0.00128 -0.00131 -0.00003 0.01174 D103 0.00425 0.00000 0.00028 -0.00017 0.00011 0.00436 D104 -3.13088 0.00002 0.00116 -0.00077 0.00039 -3.13050 D105 3.13734 0.00001 -0.00062 0.00085 0.00023 3.13758 D106 -0.00205 0.00000 -0.00080 0.00093 0.00013 -0.00192 D107 -0.00321 -0.00001 -0.00051 0.00033 -0.00017 -0.00338 D108 3.14058 -0.00001 -0.00069 0.00041 -0.00028 3.14031 D109 -0.00242 0.00000 0.00013 -0.00012 0.00001 -0.00241 D110 -3.14083 0.00001 0.00041 -0.00022 0.00018 -3.14064 D111 3.13281 -0.00001 -0.00074 0.00048 -0.00026 3.13256 D112 -0.00559 -0.00000 -0.00047 0.00038 -0.00009 -0.00568 D113 0.00035 0.00001 0.00031 -0.00020 0.00011 0.00047 D114 -3.13970 -0.00001 -0.00004 -0.00010 -0.00014 -3.13983 D115 3.13972 0.00001 0.00049 -0.00027 0.00022 3.13994 D116 -0.00033 -0.00000 0.00013 -0.00017 -0.00004 -0.00036 D117 -0.00052 -0.00000 -0.00033 0.00025 -0.00008 -0.00059 D118 -3.14137 0.00001 0.00013 0.00014 0.00027 -3.14109 D119 3.13790 -0.00001 -0.00059 0.00035 -0.00024 3.13766 D120 -0.00295 0.00000 -0.00013 0.00024 0.00011 -0.00285 D121 0.00154 0.00000 0.00011 -0.00009 0.00001 0.00155 D122 -3.14079 -0.00001 -0.00035 0.00002 -0.00034 -3.14113 D123 -3.14159 0.00001 0.00046 -0.00020 0.00026 -3.14133 D124 -0.00074 -0.00000 0.00001 -0.00009 -0.00009 -0.00082 Item Value Threshold Converged? Maximum Force 0.002021 0.000002 NO RMS Force 0.000365 0.000001 NO Maximum Displacement 0.115376 0.000006 NO RMS Displacement 0.029044 0.000004 NO Predicted change in Energy=-7.913370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760962 -1.775511 2.575211 2 9 0 -3.568106 -1.115286 1.751828 3 9 0 -7.055172 -1.113770 -1.394454 4 8 0 -0.881221 0.256970 -1.300196 5 7 0 -2.119250 2.063826 0.694954 6 7 0 1.552802 -1.023219 0.242479 7 7 0 -1.815507 2.770157 -0.430164 8 7 0 -3.473049 3.795919 0.718961 9 7 0 8.669753 1.007444 -1.639382 10 6 0 -1.567515 -0.219302 -0.158100 11 6 0 -0.891462 -1.577301 0.257371 12 6 0 -1.423138 0.817931 0.992479 13 6 0 -3.056235 -0.464255 -0.481497 14 6 0 -0.813677 -2.555135 -0.929879 15 6 0 0.479991 -1.401808 0.870273 16 6 0 -3.982712 -0.895633 0.472954 17 6 0 -3.551769 -0.264416 -1.776513 18 6 0 2.666124 -0.993833 1.066138 19 6 0 -5.324658 -1.121371 0.201287 20 6 0 -4.891229 -0.477064 -2.101729 21 6 0 -3.110129 2.690948 1.358955 22 6 0 2.423877 -1.369768 2.366052 23 6 0 -5.755886 -0.902477 -1.101565 24 6 0 3.961885 -0.573300 0.502302 25 6 0 -2.657079 3.794322 -0.368005 26 6 0 5.148797 -0.626613 1.256279 27 6 0 4.025950 -0.104020 -0.822421 28 6 0 6.359013 -0.221273 0.711752 29 6 0 5.231437 0.303156 -1.378245 30 6 0 6.409226 0.248304 -0.613329 31 6 0 7.655607 0.666993 -1.179591 32 1 0 -1.534235 -2.012397 1.026884 33 1 0 -0.363450 1.042332 1.129273 34 1 0 -1.831752 0.432766 1.925441 35 1 0 -0.162148 -2.157676 -1.709071 36 1 0 -1.805581 -2.728061 -1.353999 37 1 0 -0.411974 -3.515245 -0.595295 38 1 0 -1.055075 1.217057 -1.370752 39 1 0 -2.856921 0.059983 -2.541318 40 1 0 -6.002578 -1.454025 0.977634 41 1 0 -5.262167 -0.319084 -3.107832 42 1 0 -3.519978 2.319105 2.287174 43 1 0 3.111969 -1.426027 3.196458 44 1 0 -2.675279 4.560586 -1.130459 45 1 0 5.133581 -0.993259 2.276676 46 1 0 3.115338 -0.062184 -1.407365 47 1 0 7.266643 -0.268232 1.303273 48 1 0 5.267572 0.664561 -2.400149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455860 0.000000 3 F 8.791365 4.696672 0.000000 4 O 4.674026 4.291538 6.324990 0.000000 5 N 5.154754 3.650058 6.231057 2.962781 0.000000 6 N 2.575770 5.339505 8.762704 3.153284 4.818563 7 N 6.027734 4.788462 6.593090 2.818857 1.362738 8 N 7.239706 5.019541 6.434530 4.828947 2.198521 9 N 9.383849 12.875228 15.869241 9.586415 11.089078 10 C 3.913385 2.907401 5.695878 1.414998 2.498957 11 C 2.853450 3.100207 6.398024 2.406381 3.867395 12 C 3.741827 2.985771 6.414728 2.421717 1.457857 13 C 5.062988 2.381931 4.152934 2.433335 2.941627 14 C 3.920836 4.105070 6.422587 2.837187 5.067485 15 C 1.767884 4.152870 7.873414 3.052111 4.335598 16 C 5.262709 1.362228 3.602057 3.753905 3.504307 17 C 6.310353 3.629523 3.625081 2.762345 3.685237 18 C 2.553031 6.273002 10.028584 4.443838 5.690945 19 C 6.564920 2.343009 2.353960 4.888600 4.545749 20 C 7.450301 4.124061 2.363955 4.154687 4.686302 21 C 6.034392 3.853766 6.133556 4.238321 1.347598 22 C 1.724431 6.028756 10.200948 5.197242 5.934824 23 C 7.533271 3.601877 1.348546 5.014592 5.025093 24 C 3.998521 7.652178 11.192200 5.233930 6.631120 25 C 7.167186 5.424750 6.669797 4.066388 2.100895 26 C 4.723626 8.744642 12.498023 6.608888 7.770331 27 C 4.999794 8.082024 11.141728 4.943573 6.690700 28 C 6.101337 10.021413 13.607829 7.529783 8.780825 29 C 6.319479 9.446761 12.368052 6.113331 7.837775 30 C 6.794520 10.344105 13.555642 7.322737 8.817178 31 C 8.221952 11.736331 14.819727 8.547519 10.050517 32 H 2.778733 2.338159 6.095176 3.315382 4.131345 33 H 3.360845 3.913147 7.469748 2.605226 2.077238 34 H 3.467110 2.332709 6.379467 3.367365 2.063277 35 H 4.399233 4.966382 6.978718 2.552403 5.237429 36 H 4.788860 3.918380 5.492339 3.125340 5.220994 37 H 3.801916 4.607598 7.108996 3.866094 5.975413 38 H 5.274853 4.637420 6.436963 0.978249 2.473181 39 H 6.529700 4.507566 4.507584 2.341491 3.877242 40 H 6.957088 2.576969 2.617352 5.860402 5.247420 41 H 8.408105 5.207694 2.604238 4.774104 5.478811 42 H 5.930876 3.476198 6.151148 4.907613 2.135971 43 H 2.456689 6.841558 11.159961 6.244833 6.767735 44 H 8.104682 6.428083 7.172969 4.665679 3.142469 45 H 4.452060 8.718355 12.730178 7.108792 8.028148 46 H 4.933507 7.467125 10.224739 4.010714 6.028315 47 H 6.798059 10.877063 14.598187 8.569806 9.690383 48 H 7.142667 9.923507 12.490954 6.259687 8.130360 6 7 8 9 10 6 N 0.000000 7 N 5.117388 0.000000 8 N 6.979277 2.262769 0.000000 9 N 7.636490 10.700937 12.680103 0.000000 10 C 3.247018 3.012040 4.530154 10.416370 0.000000 11 C 2.506324 4.497439 5.979059 10.084415 1.572840 12 C 3.578904 2.447255 3.625654 10.432117 1.555805 13 C 4.698915 3.464601 4.445662 11.874569 1.543008 14 C 3.053099 5.441702 7.080030 10.155334 2.572942 15 C 1.299376 4.936167 6.531906 8.898037 2.578402 16 C 5.541779 4.353207 4.725562 12.967981 2.586277 17 C 5.541548 3.746451 4.766540 12.288288 2.560968 18 C 1.385194 6.040824 7.794338 6.882479 4.474635 19 C 6.878284 5.277960 5.279790 14.274574 3.880594 20 C 6.878890 4.774792 5.312806 13.649826 3.858912 21 C 6.065022 2.209812 1.327503 12.271505 3.626385 22 C 2.321299 6.552113 8.010679 7.791380 4.860672 23 C 7.432224 5.428223 5.531779 14.561459 4.347332 24 C 2.464470 6.739915 8.626428 5.408289 5.579938 25 C 6.426857 1.327034 1.359156 11.733721 4.164179 26 C 3.757162 7.929922 9.704830 4.842740 6.875698 27 C 2.845242 6.522069 8.591879 4.844345 5.633957 28 C 4.895201 8.779260 10.621080 3.518110 7.974114 29 C 4.233010 7.526246 9.610710 3.519408 6.927299 30 C 5.092546 8.604622 10.583947 2.595970 8.003392 31 C 6.490248 9.730721 11.715019 1.164391 9.321746 32 H 3.335200 5.007487 6.131098 10.970405 2.149532 33 H 2.953799 2.743300 4.173752 9.448038 2.167677 34 H 4.050612 3.318515 3.931953 11.104946 2.199127 35 H 2.834889 5.352826 7.232061 9.382181 2.852694 36 H 4.090717 5.575300 7.045561 11.125109 2.789394 37 H 3.282134 6.442317 8.034337 10.199147 3.519894 38 H 3.797680 1.968523 4.106584 9.730795 1.948396 39 H 5.326210 3.589785 4.996624 11.600663 2.724022 40 H 7.603276 6.112051 5.833296 15.105790 4.741752 41 H 7.626545 5.347222 5.897333 14.071759 4.728776 42 H 6.409758 3.239228 2.154641 12.873532 4.029266 43 H 3.364408 7.418919 8.761802 7.758615 5.882756 44 H 7.137262 2.106004 2.154416 11.899309 5.001995 45 H 4.118353 8.353449 9.971799 5.642946 7.171599 46 H 2.467204 5.769776 7.925470 5.661224 4.849172 47 H 5.860313 9.732526 11.497815 3.500756 8.954349 48 H 4.861235 7.647509 9.794525 3.503023 7.247511 11 12 13 14 15 11 C 0.000000 12 C 2.561288 0.000000 13 C 2.543823 2.546293 0.000000 14 C 1.540056 3.929946 3.098692 0.000000 15 C 1.512393 2.926444 3.900152 2.498857 0.000000 16 C 3.172849 3.123720 1.398365 3.842482 4.508858 17 C 3.596885 3.656482 1.400913 3.668968 4.955222 18 C 3.694721 4.473251 5.951556 4.304737 2.232483 19 C 4.456932 4.428175 2.458402 4.866637 5.849798 20 C 4.772212 4.824810 2.447962 4.724197 6.207894 21 C 4.934969 2.547241 3.653146 6.167158 5.466117 22 C 3.934601 4.633817 6.241804 4.769698 2.452973 23 C 5.095558 5.110531 2.804396 5.214037 6.559241 24 C 4.962156 5.583392 7.087577 5.365147 3.597973 25 C 5.688834 3.497489 4.278747 6.635468 6.194700 26 C 6.195672 6.733990 8.388609 6.636986 4.748439 27 C 5.245708 5.816908 7.099531 5.426003 4.138030 28 C 7.390173 7.856248 9.493670 7.719413 5.998473 29 C 6.610693 7.082987 8.371295 6.701811 5.526208 30 C 7.575685 8.015549 9.493159 7.754341 6.330858 31 C 8.952883 9.336181 10.794008 9.064945 7.744116 32 H 1.092985 2.832716 2.643567 2.154690 2.110557 33 H 2.810959 1.091791 3.480729 4.169482 2.598518 34 H 2.776143 1.088915 2.845585 4.256392 3.134198 35 H 2.176150 4.212209 3.570764 1.090690 2.763457 36 H 2.180911 4.269225 2.729508 1.092545 3.454008 37 H 2.170847 4.724393 4.039011 1.093217 2.722151 38 H 3.238208 2.424796 2.760838 3.805533 3.773205 39 H 3.791621 3.888180 2.134810 3.689231 4.991069 40 H 5.163088 5.112071 3.433605 5.636997 6.483668 41 H 5.657805 5.730924 3.432906 5.434378 7.068945 42 H 5.119685 2.885567 3.953187 6.436747 5.643807 43 H 4.968760 5.519063 7.245626 5.806224 3.512695 44 H 6.540774 4.481316 5.080876 7.357940 7.036249 45 H 6.381210 6.922437 8.657970 6.934791 4.878604 46 H 4.595800 5.208803 6.253575 4.677602 3.731927 47 H 8.328401 8.762913 10.477864 8.689561 6.894282 48 H 7.072628 7.503270 8.616334 7.036315 6.155199 16 17 18 19 20 16 C 0.000000 17 C 2.375763 0.000000 18 C 6.675967 6.875675 0.000000 19 C 1.387653 2.790914 8.038459 0.000000 20 C 2.762172 1.394682 8.210725 2.430406 0.000000 21 C 3.796045 4.331326 6.857729 4.558302 5.018461 22 C 6.697239 7.354658 1.374695 8.049081 8.617933 23 C 2.371350 2.391821 8.696984 1.389710 1.388861 24 C 7.951187 7.857697 1.474366 9.307570 9.228643 25 C 4.945724 4.388361 7.302033 5.621753 5.122690 26 C 9.168993 9.221109 2.516877 10.538076 10.587762 27 C 8.151277 7.639231 2.491496 9.461335 9.016201 28 C 10.366439 10.218459 3.789441 11.729404 11.599528 29 C 9.474417 8.810531 3.773330 10.768256 10.178435 30 C 10.510993 10.041777 4.286528 11.841606 11.421111 31 C 11.858464 11.261843 5.718092 13.175444 12.632588 32 H 2.747552 3.871036 4.322271 3.980307 4.838892 33 H 4.157586 4.507390 3.650790 5.491480 5.766170 34 H 2.915645 4.141133 4.796298 4.193857 5.138704 35 H 4.577193 3.883106 4.129823 5.601330 5.034168 36 H 3.381635 3.049138 5.372220 4.169445 3.891955 37 H 4.555623 4.671346 4.311910 5.522648 5.618150 38 H 4.053859 2.931363 4.967271 5.115554 4.256813 39 H 3.356553 1.083040 6.680441 3.873914 2.149434 40 H 2.155542 3.873882 8.681359 1.083028 3.416434 41 H 3.845964 2.168147 8.985272 3.405559 1.083880 42 H 3.720222 4.815511 7.122804 4.409611 5.381576 43 H 7.617958 8.395545 2.218971 8.957708 9.644816 44 H 5.835292 4.946338 8.012939 6.409165 5.588534 45 H 9.293532 9.612224 2.748408 10.662945 10.951424 46 H 7.390031 6.680380 2.681041 8.656972 8.047322 47 H 11.297392 11.248250 4.663422 12.668192 12.627411 48 H 9.811049 8.890034 4.640361 11.052256 10.227102 21 22 23 24 25 21 C 0.000000 22 C 6.937499 0.000000 23 C 5.095772 8.896699 0.000000 24 C 7.835978 2.544286 9.854735 0.000000 25 C 2.098828 7.743320 5.674560 7.977734 0.000000 26 C 8.900933 3.034644 11.160091 1.407154 9.116724 27 C 7.968305 3.786175 9.818339 1.406847 7.750254 28 C 9.927968 4.420525 12.268778 2.431875 9.928786 29 C 9.098107 4.969993 11.056734 2.432364 8.685477 30 C 10.023699 5.232387 12.229170 2.812320 9.738188 31 C 11.244629 6.640104 13.503238 4.243898 10.806958 32 H 4.971436 4.227646 4.856393 5.705569 6.076552 33 H 3.211688 3.888064 6.151202 4.659601 3.882785 34 H 2.656039 4.642591 5.132686 6.050101 4.152243 35 H 6.450778 4.890292 5.764936 4.940452 6.591617 36 H 6.199002 5.794140 4.359058 6.430591 6.651219 37 H 7.043860 4.627602 5.969946 5.384273 7.649962 38 H 3.721143 5.723502 5.163576 5.646556 3.195968 39 H 4.711499 7.349374 3.376865 7.494050 4.325334 40 H 5.068774 8.540489 2.165209 10.014596 6.367750 41 H 5.800323 9.494347 2.146907 9.908624 5.586881 42 H 1.080664 6.995957 5.182801 8.217666 3.157663 43 H 7.683775 1.079911 9.868432 2.950928 8.557999 44 H 3.143537 8.567151 6.271844 8.548370 1.081124 45 H 9.076032 2.737195 11.401808 2.167404 9.518910 46 H 7.347701 4.052971 8.916177 2.150514 7.019523 47 H 10.790609 5.078904 13.257895 3.414096 10.852547 48 H 9.403350 5.911156 11.209753 3.414871 8.759287 26 27 28 29 30 26 C 0.000000 27 C 2.419686 0.000000 28 C 1.387599 2.794748 0.000000 29 C 2.794998 1.388499 2.431983 0.000000 30 C 2.418593 2.418234 1.406721 1.405451 0.000000 31 C 3.727060 3.727792 2.459137 2.459357 1.431579 32 H 6.829050 6.162588 8.100048 7.544584 8.420192 33 H 5.760761 4.938630 6.852921 6.175499 7.038201 34 H 7.092117 6.492424 8.305988 7.798704 8.625143 35 H 6.272447 4.748034 7.220497 5.937668 7.083244 36 H 7.719650 6.416769 8.787030 7.662146 8.768717 37 H 6.534118 5.602072 7.642309 6.858665 7.790596 38 H 6.984872 5.278516 7.834176 6.352598 7.564916 39 H 8.887332 7.096155 9.777270 8.175170 9.466472 40 H 11.185500 10.277845 12.425751 11.612103 12.628617 41 H 11.292838 9.567574 12.233176 10.653374 11.948468 42 H 9.213449 8.513645 10.321334 9.699825 10.549418 43 H 2.924385 4.328332 4.262451 5.330115 5.309403 44 H 9.686057 8.170673 10.386450 8.983499 10.069331 45 H 1.084376 3.409104 2.132283 3.879267 3.394241 46 H 3.398313 1.083109 3.877807 2.147602 3.402439 47 H 2.148469 3.879128 1.084387 3.414541 2.162253 48 H 3.879523 2.149783 3.414655 1.084531 2.160872 31 32 33 34 35 31 C 0.000000 32 H 9.823485 0.000000 33 H 8.353263 3.273010 0.000000 34 H 9.985293 2.621973 1.778023 0.000000 35 H 8.329249 3.064177 4.282146 4.765254 0.000000 36 H 10.053401 2.500882 4.739435 4.554804 1.775468 37 H 9.105953 2.479816 4.873192 4.894555 1.773669 38 H 8.730125 4.050633 2.599807 3.476094 3.507222 39 H 10.617721 4.333166 4.544849 4.598030 3.587820 40 H 13.989222 4.503365 6.168838 4.674837 6.467158 41 H 13.098066 5.818992 6.618455 6.137333 5.598852 42 H 11.817006 4.928835 3.596464 2.557192 6.876523 43 H 6.646442 5.161209 4.737571 5.432400 5.943009 44 H 11.040365 7.011435 4.777976 5.204706 7.196226 45 H 4.589426 6.860057 5.973065 7.118481 6.729546 46 H 4.604087 5.598878 4.444823 5.985506 3.901799 47 H 2.681521 8.976300 7.743783 9.146545 8.235967 48 H 2.681879 8.073118 6.656421 8.316542 6.158285 36 37 38 39 40 36 H 0.000000 37 H 1.771279 0.000000 38 H 4.015906 4.838347 0.000000 39 H 3.207528 4.748371 2.440430 0.000000 40 H 4.967340 6.162596 6.093224 4.956854 0.000000 41 H 4.563671 6.328717 4.803832 2.499968 4.304338 42 H 6.455322 7.211654 4.546502 5.371929 4.702627 43 H 6.825265 5.582149 6.723805 8.411774 9.380774 44 H 7.343754 8.404046 3.723168 4.720058 7.189612 45 H 8.021427 6.735117 7.515895 9.389915 11.221134 46 H 5.596891 5.002501 4.362355 6.080185 9.526901 47 H 9.768168 8.550370 8.866086 10.833982 13.326079 48 H 7.914152 7.279115 6.429679 8.148180 11.954669 41 42 43 44 45 41 H 0.000000 42 H 6.253107 0.000000 43 H 10.540187 7.670432 0.000000 44 H 5.866274 4.173484 9.383708 0.000000 45 H 11.726850 9.265848 2.262786 10.170155 0.000000 46 H 8.552203 7.959119 4.801590 7.414710 4.302599 47 H 13.282753 11.136138 4.710197 11.317347 2.454207 48 H 10.599235 10.096017 6.351314 8.937561 4.963770 46 47 48 46 H 0.000000 47 H 4.962192 0.000000 48 H 2.479090 4.310652 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2705364 0.0620938 0.0588909 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.1532397424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= -0.002835 -0.002786 0.002890 Rot= 1.000000 0.000055 0.000032 0.000036 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2243 2086. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2905 1269. Error on total polarization charges = 0.00882 SCF Done: E(RB3LYP) = -1795.43964919 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 -0.000195980 0.000011093 -0.000073274 2 9 0.000204586 0.000162712 0.000035843 3 9 0.000088007 0.000009292 0.000047776 4 8 0.000067184 0.000654228 0.000068065 5 7 -0.000015382 0.000048602 -0.000384409 6 7 0.000134109 0.000010420 0.000139885 7 7 0.000484878 -0.000367645 0.000038641 8 7 -0.000096525 -0.000115237 0.000053232 9 7 -0.000256740 -0.000067577 0.000111834 10 6 0.000039976 -0.000221865 0.000278056 11 6 0.000027645 0.000155932 -0.000283105 12 6 -0.000299999 0.000065455 -0.000241247 13 6 0.000061797 -0.000005073 -0.000257936 14 6 0.000039882 0.000127250 -0.000002805 15 6 0.000244536 -0.000077166 0.000088010 16 6 0.000099983 -0.000040963 0.000052893 17 6 0.000158130 -0.000017494 0.000184775 18 6 -0.000135252 0.000133870 -0.000238209 19 6 -0.000060280 0.000016187 -0.000145184 20 6 -0.000092999 -0.000065463 0.000098134 21 6 0.000265636 0.000539621 -0.000221181 22 6 -0.000020462 -0.000068057 0.000059362 23 6 -0.000097632 0.000016386 -0.000080826 24 6 0.000039959 0.000026598 -0.000140313 25 6 -0.000159649 -0.000325906 0.000352920 26 6 -0.000114346 0.000089426 -0.000258752 27 6 -0.000133740 -0.000145750 0.000305925 28 6 -0.000216383 0.000045223 -0.000243578 29 6 0.000163288 -0.000079396 0.000343504 30 6 0.000021847 0.000010194 0.000029609 31 6 0.000489967 0.000125576 -0.000193296 32 1 -0.000057250 -0.000074852 0.000096121 33 1 0.000060695 -0.000130493 -0.000011942 34 1 -0.000195314 -0.000140029 0.000172146 35 1 -0.000021455 0.000064921 0.000087917 36 1 -0.000121795 0.000044268 -0.000030540 37 1 0.000019528 -0.000047301 0.000019615 38 1 -0.000317620 -0.000335636 0.000041689 39 1 0.000075188 -0.000035910 0.000011900 40 1 0.000018092 0.000003308 -0.000033541 41 1 0.000001304 -0.000005262 0.000054835 42 1 -0.000105092 0.000016517 0.000022822 43 1 -0.000024482 0.000002354 -0.000040160 44 1 -0.000017872 0.000027778 0.000043551 45 1 -0.000030849 -0.000038198 0.000070231 46 1 -0.000153922 -0.000044899 0.000031049 47 1 0.000064719 0.000038827 -0.000083323 48 1 0.000070085 0.000004132 0.000023287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654228 RMS 0.000165304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657339 RMS 0.000152556 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= -5.61D-05 DEPred=-7.91D-05 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 4.2426D-01 3.4034D-01 Trust test= 7.08D-01 RLast= 1.13D-01 DXMaxT set to 3.40D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00233 0.00241 0.00585 0.00638 0.00819 Eigenvalues --- 0.00912 0.01100 0.01156 0.01401 0.01574 Eigenvalues --- 0.01585 0.01652 0.01655 0.01693 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 0.02249 0.02319 0.02429 Eigenvalues --- 0.02475 0.02500 0.02795 0.03714 0.04692 Eigenvalues --- 0.04837 0.04935 0.05418 0.05508 0.05607 Eigenvalues --- 0.05808 0.06541 0.06820 0.09356 0.12766 Eigenvalues --- 0.13783 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 0.16143 0.16994 Eigenvalues --- 0.17049 0.18397 0.19112 0.21428 0.22090 Eigenvalues --- 0.22433 0.22818 0.23217 0.23607 0.23826 Eigenvalues --- 0.24003 0.24200 0.24625 0.24811 0.24988 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25376 Eigenvalues --- 0.25430 0.26279 0.26972 0.27553 0.28056 Eigenvalues --- 0.28550 0.29192 0.31272 0.31987 0.34418 Eigenvalues --- 0.34508 0.34515 0.34590 0.34772 0.35063 Eigenvalues --- 0.35227 0.35365 0.35420 0.35438 0.35532 Eigenvalues --- 0.35576 0.35605 0.35643 0.35868 0.35891 Eigenvalues --- 0.36020 0.37583 0.40619 0.41113 0.41774 Eigenvalues --- 0.42329 0.42452 0.43187 0.44690 0.44940 Eigenvalues --- 0.45870 0.46098 0.46484 0.46654 0.46782 Eigenvalues --- 0.47087 0.47541 0.47651 0.48353 0.50275 Eigenvalues --- 0.51495 0.51956 0.53728 0.54469 0.57549 Eigenvalues --- 0.60121 0.64297 1.25282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.39663848D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.01683 0.21833 0.19221 0.60629 Iteration 1 RMS(Cart)= 0.01949657 RMS(Int)= 0.00006865 Iteration 2 RMS(Cart)= 0.00015342 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34082 -0.00015 0.00304 -0.00357 -0.00054 3.34028 R2 3.25870 0.00011 0.00275 -0.00288 -0.00013 3.25857 R3 2.57424 0.00007 0.00228 -0.00244 -0.00016 2.57408 R4 2.54838 -0.00010 -0.00391 0.00423 0.00032 2.54870 R5 2.67396 -0.00010 -0.00391 0.00396 0.00005 2.67401 R6 1.84862 -0.00028 -0.00049 0.00040 -0.00010 1.84853 R7 2.57520 -0.00036 -0.00087 0.00037 -0.00050 2.57470 R8 2.75495 -0.00029 -0.00218 0.00219 0.00001 2.75496 R9 2.54659 0.00005 0.00254 -0.00254 -0.00000 2.54659 R10 2.45546 -0.00016 -0.00292 0.00305 0.00013 2.45560 R11 2.61764 -0.00036 -0.00149 0.00109 -0.00040 2.61723 R12 2.50773 0.00008 0.00069 -0.00059 0.00011 2.50784 R13 2.50862 -0.00038 -0.00357 0.00334 -0.00023 2.50839 R14 2.56843 -0.00013 -0.00138 0.00124 -0.00014 2.56829 R15 2.20038 -0.00029 -0.00079 0.00075 -0.00004 2.20034 R16 2.97224 -0.00033 0.00115 -0.00244 -0.00129 2.97095 R17 2.94005 -0.00041 -0.00032 -0.00041 -0.00073 2.93932 R18 2.91586 -0.00044 -0.00065 0.00019 -0.00045 2.91541 R19 2.91028 -0.00019 -0.00044 0.00017 -0.00027 2.91001 R20 2.85801 -0.00007 -0.00085 0.00063 -0.00022 2.85779 R21 2.06544 0.00013 0.00138 -0.00120 0.00018 2.06562 R22 2.06319 0.00003 0.00021 -0.00012 0.00009 2.06328 R23 2.05775 0.00027 0.00068 -0.00045 0.00022 2.05797 R24 2.64253 -0.00025 -0.00111 0.00109 -0.00003 2.64250 R25 2.64734 -0.00031 -0.00050 0.00018 -0.00031 2.64703 R26 2.06110 -0.00005 -0.00055 0.00061 0.00006 2.06117 R27 2.06461 0.00011 0.00035 -0.00030 0.00006 2.06467 R28 2.06588 0.00006 0.00024 -0.00017 0.00007 2.06595 R29 2.62228 0.00005 -0.00034 0.00048 0.00014 2.62242 R30 2.63557 0.00010 -0.00052 0.00068 0.00016 2.63573 R31 2.04665 0.00003 0.00029 -0.00027 0.00002 2.04667 R32 2.59780 0.00012 -0.00013 0.00034 0.00022 2.59802 R33 2.78615 -0.00006 0.00003 -0.00019 -0.00016 2.78599 R34 2.62617 -0.00005 0.00059 -0.00077 -0.00018 2.62600 R35 2.04663 -0.00004 -0.00007 0.00001 -0.00006 2.04657 R36 2.62457 -0.00005 0.00041 -0.00056 -0.00015 2.62442 R37 2.04824 -0.00005 0.00003 -0.00013 -0.00010 2.04814 R38 2.04216 0.00005 0.00048 -0.00050 -0.00002 2.04214 R39 2.04074 -0.00005 -0.00007 -0.00002 -0.00009 2.04065 R40 2.65914 -0.00018 -0.00157 0.00151 -0.00006 2.65907 R41 2.65856 -0.00041 -0.00092 0.00038 -0.00054 2.65802 R42 2.04303 -0.00001 -0.00007 -0.00002 -0.00010 2.04293 R43 2.62218 0.00011 0.00005 0.00012 0.00017 2.62236 R44 2.04917 0.00008 0.00090 -0.00088 0.00001 2.04919 R45 2.62388 0.00021 0.00019 0.00009 0.00027 2.62416 R46 2.04678 0.00011 0.00051 -0.00034 0.00016 2.04694 R47 2.65832 -0.00027 -0.00100 0.00071 -0.00029 2.65802 R48 2.04920 0.00001 0.00033 -0.00037 -0.00003 2.04916 R49 2.65592 -0.00017 -0.00080 0.00065 -0.00014 2.65577 R50 2.04947 -0.00002 0.00033 -0.00042 -0.00009 2.04938 R51 2.70529 0.00025 0.00139 -0.00115 0.00024 2.70553 A1 1.55735 -0.00014 -0.00182 0.00160 -0.00023 1.55712 A2 1.87796 -0.00042 0.00181 -0.00307 -0.00126 1.87670 A3 2.10021 -0.00066 -0.00110 0.00043 -0.00067 2.09954 A4 1.90657 0.00016 -0.00111 0.00146 0.00036 1.90692 A5 2.27607 0.00050 0.00219 -0.00187 0.00032 2.27638 A6 1.96328 0.00004 0.00194 -0.00229 -0.00036 1.96292 A7 1.79261 -0.00031 -0.00048 -0.00077 -0.00125 1.79136 A8 1.79307 -0.00020 0.00006 -0.00156 -0.00150 1.79157 A9 1.87061 0.00015 0.00112 -0.00155 -0.00043 1.87019 A10 1.90445 -0.00024 -0.00022 -0.00064 -0.00085 1.90361 A11 1.93074 0.00002 -0.00004 0.00033 0.00029 1.93103 A12 1.91812 0.00018 0.00128 -0.00118 0.00010 1.91822 A13 1.91028 -0.00016 -0.00314 0.00380 0.00066 1.91095 A14 1.92876 0.00006 0.00101 -0.00081 0.00020 1.92896 A15 1.94580 -0.00021 -0.00306 0.00277 -0.00029 1.94551 A16 1.97865 -0.00001 -0.00118 0.00034 -0.00083 1.97781 A17 1.85137 0.00009 0.00063 -0.00012 0.00051 1.85187 A18 1.91802 0.00012 -0.00059 0.00039 -0.00018 1.91784 A19 1.89622 0.00002 0.00351 -0.00305 0.00046 1.89667 A20 1.86937 -0.00001 0.00115 -0.00070 0.00046 1.86983 A21 1.95467 -0.00043 0.00009 -0.00092 -0.00084 1.95383 A22 1.88953 -0.00002 0.00047 -0.00081 -0.00033 1.88920 A23 1.87336 0.00039 0.00191 -0.00100 0.00091 1.87427 A24 1.89627 0.00000 -0.00386 0.00339 -0.00047 1.89580 A25 1.94227 0.00009 -0.00017 0.00074 0.00057 1.94284 A26 1.90664 -0.00002 0.00169 -0.00154 0.00016 1.90680 A27 2.14737 -0.00046 0.00086 -0.00135 -0.00048 2.14688 A28 2.10875 0.00028 -0.00111 0.00142 0.00032 2.10907 A29 2.02707 0.00019 0.00022 -0.00006 0.00016 2.02723 A30 1.92787 -0.00014 -0.00516 0.00514 -0.00002 1.92785 A31 1.93254 -0.00006 0.00009 -0.00015 -0.00006 1.93248 A32 1.91797 0.00004 0.00126 -0.00121 0.00006 1.91803 A33 1.89936 0.00007 0.00129 -0.00135 -0.00005 1.89930 A34 1.89567 0.00006 0.00160 -0.00168 -0.00007 1.89559 A35 1.88957 0.00004 0.00106 -0.00091 0.00015 1.88972 A36 1.97830 0.00014 0.00007 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A55 2.14356 0.00005 -0.00010 0.00013 0.00003 2.14359 A56 2.21033 -0.00012 -0.00071 -0.00002 -0.00073 2.20960 A57 1.92727 -0.00000 0.00068 -0.00060 0.00008 1.92735 A58 2.10472 0.00001 0.00095 -0.00117 -0.00022 2.10450 A59 2.25118 -0.00001 -0.00163 0.00178 0.00014 2.25132 A60 2.06906 -0.00001 0.00079 -0.00090 -0.00011 2.06895 A61 2.08451 0.00006 0.00129 -0.00129 0.00001 2.08451 A62 2.12962 -0.00004 -0.00208 0.00219 0.00011 2.12972 A63 2.12420 0.00031 0.00225 -0.00161 0.00064 2.12484 A64 2.08894 -0.00023 -0.00236 0.00196 -0.00040 2.08854 A65 2.07004 -0.00008 0.00011 -0.00035 -0.00024 2.06981 A66 2.00324 0.00028 0.00069 0.00100 0.00169 2.00493 A67 2.12310 -0.00010 0.00019 -0.00091 -0.00072 2.12238 A68 2.15684 -0.00019 -0.00089 -0.00008 -0.00097 2.15587 A69 2.11101 0.00005 0.00009 0.00004 0.00013 2.11115 A70 2.10038 -0.00006 -0.00113 0.00107 -0.00006 2.10032 A71 2.07177 0.00000 0.00103 -0.00110 -0.00007 2.07170 A72 2.11098 -0.00003 -0.00143 0.00151 0.00007 2.11105 A73 2.07503 -0.00011 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3.13994 0.00000 0.00035 -0.00026 0.00009 3.14003 D116 -0.00036 0.00000 0.00019 -0.00021 -0.00002 -0.00038 D117 -0.00059 -0.00000 -0.00030 0.00029 -0.00002 -0.00061 D118 -3.14109 0.00000 -0.00013 0.00025 0.00013 -3.14097 D119 3.13766 -0.00000 -0.00044 0.00038 -0.00007 3.13759 D120 -0.00285 0.00000 -0.00026 0.00034 0.00008 -0.00277 D121 0.00155 -0.00000 0.00011 -0.00011 -0.00000 0.00155 D122 -3.14113 -0.00000 -0.00007 -0.00008 -0.00015 -3.14128 D123 -3.14133 0.00000 0.00027 -0.00016 0.00011 -3.14121 D124 -0.00082 0.00000 0.00009 -0.00013 -0.00003 -0.00086 Item Value Threshold Converged? Maximum Force 0.000657 0.000002 NO RMS Force 0.000153 0.000001 NO Maximum Displacement 0.142969 0.000006 NO RMS Displacement 0.019524 0.000004 NO Predicted change in Energy=-3.431168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755596 -1.791926 2.568254 2 9 0 -3.573831 -1.101270 1.761497 3 9 0 -7.063642 -1.118526 -1.381974 4 8 0 -0.889382 0.253910 -1.298514 5 7 0 -2.099256 2.061523 0.692977 6 7 0 1.547279 -1.025623 0.239826 7 7 0 -1.774445 2.761470 -0.429922 8 7 0 -3.425735 3.815299 0.705094 9 7 0 8.657140 1.036113 -1.631758 10 6 0 -1.573088 -0.227643 -0.157045 11 6 0 -0.895280 -1.586363 0.250550 12 6 0 -1.425560 0.804877 0.996848 13 6 0 -3.062377 -0.471213 -0.477704 14 6 0 -0.813943 -2.555988 -0.942991 15 6 0 0.475323 -1.410982 0.865099 16 6 0 -3.989081 -0.892162 0.481153 17 6 0 -3.558223 -0.281337 -1.773919 18 6 0 2.659621 -0.997053 1.064478 19 6 0 -5.331878 -1.116782 0.212406 20 6 0 -4.898565 -0.493334 -2.096282 21 6 0 -3.085429 2.705089 1.348189 22 6 0 2.417284 -1.379748 2.362524 23 6 0 -5.763459 -0.907845 -1.091863 24 6 0 3.954209 -0.569760 0.503263 25 6 0 -2.600222 3.798863 -0.374426 26 6 0 5.141171 -0.621346 1.257219 27 6 0 4.017049 -0.095607 -0.819481 28 6 0 6.350113 -0.209568 0.714463 29 6 0 5.221321 0.318058 -1.373505 30 6 0 6.399196 0.264936 -0.608739 31 6 0 7.644294 0.690147 -1.173280 32 1 0 -1.537701 -2.027792 1.016877 33 1 0 -0.364022 1.013190 1.144683 34 1 0 -1.849502 0.424498 1.925060 35 1 0 -0.163478 -2.151223 -1.719352 36 1 0 -1.805186 -2.729244 -1.368594 37 1 0 -0.409103 -3.516991 -0.614686 38 1 0 -1.066122 1.213733 -1.364640 39 1 0 -2.863119 0.034003 -2.542287 40 1 0 -6.010016 -1.441048 0.992063 41 1 0 -5.269716 -0.343224 -3.103455 42 1 0 -3.509314 2.340471 2.272953 43 1 0 3.104582 -1.437605 3.193414 44 1 0 -2.599622 4.564876 -1.137277 45 1 0 5.127111 -0.991745 2.276284 46 1 0 3.106364 -0.055138 -1.404567 47 1 0 7.257808 -0.255305 1.305949 48 1 0 5.256430 0.683152 -2.394082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457780 0.000000 3 F 8.786254 4.696859 0.000000 4 O 4.673681 4.290274 6.325507 0.000000 5 N 5.149361 3.649571 6.250061 2.949118 0.000000 6 N 2.575958 5.342937 8.762810 3.152937 4.799274 7 N 6.010290 4.791750 6.628453 2.797436 1.362472 8 N 7.238499 5.030960 6.475557 4.809472 2.198959 9 N 9.384685 12.871645 15.869715 9.584309 11.052417 10 C 3.911138 2.906373 5.695640 1.415026 2.497934 11 C 2.852963 3.113345 6.397867 2.405460 3.866830 12 C 3.737666 2.972062 6.414534 2.420689 1.457863 13 C 5.059551 2.381717 4.152932 2.433401 2.951754 14 C 3.921235 4.128855 6.427888 2.833304 5.064566 15 C 1.767599 4.158738 7.872157 3.052131 4.326243 16 C 5.260943 1.362145 3.602140 3.753509 3.512914 17 C 6.304394 3.629283 3.625255 2.763189 3.701777 18 C 2.553130 6.273167 10.027050 4.443429 5.669198 19 C 6.562254 2.343214 2.353945 4.888502 4.558774 20 C 7.444043 4.123950 2.364035 4.155521 4.705677 21 C 6.038640 3.859757 6.156297 4.223261 1.347597 22 C 1.724361 6.027623 10.196934 5.196737 5.918519 23 C 7.528356 3.601881 1.348713 5.014879 5.042736 24 C 3.998626 7.650951 11.191439 5.233088 6.603339 25 C 7.153866 5.433358 6.716992 4.043217 2.099682 26 C 4.724653 8.742762 12.496800 6.607981 7.742089 27 C 4.999132 8.080487 11.142014 4.942135 6.659574 28 C 6.102378 10.018787 13.606987 7.528425 8.749295 29 C 6.319193 9.444439 12.368677 6.111500 7.803901 30 C 6.795159 10.341461 13.555806 7.321153 8.783273 31 C 8.222768 11.733219 14.820197 8.545736 10.015006 32 H 2.778779 2.357696 6.092396 3.314743 4.140381 33 H 3.338979 3.892849 7.470818 2.611842 2.077036 34 H 3.480341 2.308253 6.364327 3.367842 2.064039 35 H 4.399699 4.984899 6.985167 2.547294 5.226260 36 H 4.789044 3.946629 5.499632 3.121349 5.223793 37 H 3.803088 4.636536 7.115073 3.862380 5.973811 38 H 5.274495 4.628237 6.435059 0.978197 2.453549 39 H 6.522787 4.507384 4.507665 2.343282 3.893746 40 H 6.955645 2.577299 2.617289 5.860078 5.258469 41 H 8.400679 5.207535 2.604374 4.775114 5.499775 42 H 5.945870 3.480133 6.160877 4.896239 2.135978 43 H 2.456442 6.838473 11.154765 6.244229 6.751001 44 H 8.086865 6.438725 7.231072 4.640619 3.141173 45 H 4.453726 8.716845 12.728448 7.108377 8.003105 46 H 4.932124 7.466148 10.225474 4.009082 5.998202 47 H 6.799513 10.874171 14.597055 8.568502 9.659093 48 H 7.142009 9.921014 12.492182 6.257438 8.095428 6 7 8 9 10 6 N 0.000000 7 N 5.081779 0.000000 8 N 6.955707 2.263973 0.000000 9 N 7.635686 10.641392 12.616680 0.000000 10 C 3.245145 3.008290 4.530007 10.412945 0.000000 11 C 2.506120 4.487720 5.982287 10.083114 1.572157 12 C 3.572336 2.446559 3.626080 10.422278 1.555420 13 C 4.697994 3.480129 4.461527 11.872277 1.542767 14 C 3.052285 5.427814 7.080320 10.152783 2.572003 15 C 1.299445 4.914050 6.523639 8.897455 2.577024 16 C 5.543224 4.368489 4.746334 12.965706 2.585711 17 C 5.538527 3.774502 4.790144 12.287025 2.560845 18 C 1.384980 6.001722 7.766559 6.882855 4.472128 19 C 6.879816 5.301770 5.310513 14.273350 3.880151 20 C 6.876746 4.809432 5.346144 13.649620 3.858760 21 C 6.050509 2.209872 1.327383 12.229206 3.626820 22 C 2.321241 6.520585 7.992275 7.792720 4.857843 23 C 7.431969 5.460246 5.567953 14.561049 4.346927 24 C 2.463843 6.692190 8.586795 5.408761 5.577102 25 C 6.391770 1.327091 1.359082 11.659411 4.161131 26 C 3.756939 7.881347 9.663361 4.843077 6.872876 27 C 2.843734 6.469625 8.544855 4.844691 5.630798 28 C 4.894736 8.726118 10.571984 3.518359 7.971008 29 C 4.231655 7.470030 9.556299 3.519538 6.923984 30 C 5.091827 8.548278 10.529032 2.596072 8.000248 31 C 6.489555 9.672414 11.655059 1.164368 9.318540 32 H 3.335454 5.008624 6.148463 10.969848 2.149391 33 H 2.937447 2.743202 4.173624 9.438777 2.167027 34 H 4.059678 3.318586 3.933237 11.109210 2.199285 35 H 2.834087 5.328452 7.219393 9.379237 2.850958 36 H 4.090033 5.570458 7.053893 11.122384 2.789216 37 H 3.280935 6.427859 8.037683 10.196173 3.519105 38 H 3.797221 1.941883 4.076728 9.728552 1.947528 39 H 5.321144 3.617510 5.015995 11.599554 2.724338 40 H 7.605994 6.133780 5.864302 15.104510 4.741216 41 H 7.623295 5.385520 5.932842 14.072163 4.728610 42 H 6.405726 3.239220 2.154132 12.844093 4.031014 43 H 3.364314 7.386860 8.742413 7.760958 5.879642 44 H 7.095553 2.105597 2.153754 11.807260 4.998286 45 H 4.118677 8.309130 9.936170 5.643236 7.169212 46 H 2.465079 5.718873 7.880309 5.661587 4.845961 47 H 5.860047 9.679657 11.448534 3.500859 8.951304 48 H 4.859546 7.590160 9.736284 3.502934 7.244046 11 12 13 14 15 11 C 0.000000 12 C 2.560505 0.000000 13 C 2.543663 2.545953 0.000000 14 C 1.539912 3.928417 3.101327 0.000000 15 C 1.512276 2.922455 3.898923 2.498486 0.000000 16 C 3.179103 3.117294 1.398350 3.857201 4.510819 17 C 3.590660 3.661320 1.400747 3.659993 4.950758 18 C 3.694196 4.465448 5.949461 4.304167 2.232095 19 C 4.461543 4.423510 2.458383 4.880368 5.851166 20 C 4.767455 4.828516 2.447830 4.718978 6.204073 21 C 4.941470 2.547432 3.663784 6.171554 5.463915 22 C 3.933980 4.626566 6.238510 4.769780 2.452442 23 C 5.095256 5.110137 2.804226 5.218835 6.557839 24 C 4.961339 5.574511 7.085513 5.363956 3.597393 25 C 5.683140 3.496308 4.296254 6.625570 6.175587 26 C 6.195432 6.724869 8.386340 6.636803 4.748413 27 C 5.243881 5.807918 7.097617 5.422842 4.136647 28 C 7.389621 7.846651 9.491296 7.718584 5.998271 29 C 6.608871 7.073655 8.369293 6.698500 5.524982 30 C 7.574633 8.006014 9.491072 7.752336 6.330338 31 C 8.951766 9.326568 10.791913 9.062682 7.743635 32 H 1.093079 2.834959 2.642224 2.154970 2.110866 33 H 2.799890 1.091839 3.480907 4.159308 2.580558 34 H 2.785334 1.089033 2.836659 4.263964 3.146000 35 H 2.176031 4.208220 3.573197 1.090722 2.763224 36 H 2.180765 4.269596 2.733664 1.092574 3.453682 37 H 2.170789 4.723216 4.041706 1.093255 2.721625 38 H 3.237061 2.423424 2.758756 3.801602 3.773184 39 H 3.781259 3.896960 2.134819 3.669458 4.984321 40 H 5.170250 5.105040 3.433565 5.655678 6.486651 41 H 5.650703 5.736563 3.432681 5.423821 7.063639 42 H 5.132574 2.885918 3.958716 6.448459 5.650910 43 H 4.968046 5.511426 7.241713 5.806503 3.512089 44 H 6.532119 4.480011 5.100134 7.343915 7.012537 45 H 6.381720 6.913921 8.655814 6.935900 4.879174 46 H 4.593170 5.200457 6.251844 4.672912 3.729889 47 H 8.328171 8.753309 10.475412 8.689306 6.894349 48 H 7.070241 7.494146 8.614385 7.031865 6.153588 16 17 18 19 20 16 C 0.000000 17 C 2.375730 0.000000 18 C 6.675066 6.872433 0.000000 19 C 1.387726 2.790934 8.037687 0.000000 20 C 2.762136 1.394768 8.207942 2.430328 0.000000 21 C 3.809009 4.346243 6.840463 4.576378 5.038031 22 C 6.694685 7.350058 1.374812 8.046221 8.613265 23 C 2.371296 2.391815 8.695173 1.389618 1.388783 24 C 7.949861 7.855278 1.474280 9.306732 9.226868 25 C 4.966553 4.418639 7.262038 5.654192 5.164312 26 C 9.167176 9.218615 2.517220 10.536691 10.585776 27 C 8.150108 7.637421 2.490887 9.460974 9.015352 28 C 10.364328 10.216278 3.789773 11.727916 11.597999 29 C 9.472903 8.809087 3.773008 10.767725 10.178058 30 C 10.509188 10.040232 4.286805 11.840673 11.420471 31 C 11.856486 11.260592 5.718494 13.174451 12.632334 32 H 2.754255 3.862792 4.322290 3.984080 4.831328 33 H 4.148697 4.516299 3.631794 5.485027 5.773695 34 H 2.897630 4.135260 4.805580 4.175604 5.129366 35 H 4.589410 3.876048 4.129371 5.613743 5.031075 36 H 3.400858 3.038039 5.371669 4.187739 3.885591 37 H 4.572399 4.661570 4.311234 5.538845 5.611853 38 H 4.047893 2.934845 4.966825 5.110289 4.258756 39 H 3.356599 1.083051 6.676263 3.873941 2.149429 40 H 2.155570 3.873871 8.681300 1.082997 3.416338 41 H 3.845878 2.168111 8.981845 3.405466 1.083828 42 H 3.727015 4.822183 7.117249 4.418167 5.389869 43 H 7.614061 8.390729 2.219109 8.953390 9.639653 44 H 5.859110 4.980964 7.965075 6.447333 5.638290 45 H 9.291790 9.609571 2.749002 10.661411 10.949060 46 H 7.389308 6.678645 2.680106 8.657114 8.046699 47 H 11.295060 11.246013 4.663885 12.666419 12.625737 48 H 9.809590 8.888923 4.639843 11.051960 10.227254 21 22 23 24 25 21 C 0.000000 22 C 6.927815 0.000000 23 C 5.116541 8.892696 0.000000 24 C 7.809932 2.544617 9.853518 0.000000 25 C 2.097420 7.712605 5.716108 7.925640 0.000000 26 C 8.874142 3.035859 11.158460 1.407121 9.062543 27 C 7.936491 3.785951 9.817956 1.406564 7.691115 28 C 9.895771 4.421829 12.267398 2.432016 9.867203 29 C 9.061326 4.970220 11.056562 2.432293 8.619205 30 C 9.987093 5.233452 12.228615 2.812690 9.671250 31 C 11.204675 6.641386 13.502891 4.244394 10.735566 32 H 4.990530 4.227603 4.853669 5.705325 6.083961 33 H 3.210917 3.865871 6.151946 4.643735 3.881785 34 H 2.657327 4.653186 5.118205 6.057485 4.151813 35 H 6.444483 4.890523 5.770573 4.939270 6.568871 36 H 6.209018 5.794104 4.366005 6.429452 6.651063 37 H 7.051941 4.628180 5.975322 5.382794 7.640709 38 H 3.696104 5.722938 5.161442 5.645674 3.164946 39 H 4.724396 7.344285 3.376800 7.491053 4.352344 40 H 5.086304 8.538226 2.165143 10.014182 6.399269 41 H 5.820692 9.489008 2.146877 9.906590 5.632999 42 H 1.080654 6.998043 5.191794 8.203989 3.156259 43 H 7.673526 1.079863 9.863387 2.951599 8.526129 44 H 3.142031 8.529743 6.321598 8.485786 1.081073 45 H 9.053936 2.738822 11.399823 2.167343 9.470368 46 H 7.316749 4.052210 8.916202 2.150231 6.962732 47 H 10.758637 5.080492 13.256271 3.414228 10.790769 48 H 9.363730 5.911143 11.210041 3.414700 8.689859 26 27 28 29 30 26 C 0.000000 27 C 2.419243 0.000000 28 C 1.387691 2.794488 0.000000 29 C 2.794568 1.388644 2.431496 0.000000 30 C 2.418661 2.418477 1.406566 1.405375 0.000000 31 C 3.727326 3.728202 2.459261 2.459540 1.431705 32 H 6.829582 6.161233 8.100309 7.543296 8.419832 33 H 5.743825 4.927591 6.838117 6.166080 7.026770 34 H 7.099952 6.497648 8.312718 7.803102 8.630563 35 H 6.272145 4.744695 7.219443 5.934057 7.080959 36 H 7.719457 6.413734 8.786171 7.658843 8.766663 37 H 6.534090 5.598091 7.641510 6.854566 7.788192 38 H 6.983706 5.277328 7.832560 6.350925 7.563238 39 H 8.884503 7.093770 9.774938 8.173428 9.464799 40 H 11.184417 10.277837 12.424427 11.611774 12.627806 41 H 11.290678 9.566705 12.231713 10.653257 11.948095 42 H 9.199726 8.493749 10.302422 9.675267 10.525710 43 H 2.926231 4.328612 4.264592 5.331012 5.311262 44 H 9.620311 8.099471 10.311257 8.902720 9.987371 45 H 1.084384 3.408675 2.132328 3.878843 3.394232 46 H 3.397961 1.083195 3.877635 2.147856 3.402725 47 H 2.148607 3.878850 1.084369 3.414014 2.161919 48 H 3.879046 2.149860 3.414110 1.084483 2.160617 31 32 33 34 35 31 C 0.000000 32 H 9.823085 0.000000 33 H 8.343287 3.262121 0.000000 34 H 9.990117 2.633580 1.778257 0.000000 35 H 8.326637 3.064420 4.272754 4.770613 0.000000 36 H 10.051023 2.500811 4.732793 4.560287 1.775484 37 H 9.103254 2.480613 4.860036 4.905139 1.773679 38 H 8.728236 4.049877 2.613401 3.472564 3.501931 39 H 10.616517 4.321503 4.560487 4.597510 3.569384 40 H 13.988240 4.510708 6.158232 4.654097 6.483681 41 H 13.098286 5.808859 6.629658 6.129700 5.590909 42 H 11.789956 4.954464 3.595487 2.558702 6.878112 43 H 6.648633 5.161049 4.715391 5.442343 5.943462 44 H 10.952289 7.016504 4.776999 5.204163 7.167956 45 H 4.589604 6.861429 5.954228 7.127568 6.730515 46 H 4.604536 5.596614 4.436618 5.989747 3.896733 47 H 2.681385 8.976984 7.728349 9.153607 8.235438 48 H 2.681846 8.071188 6.649907 8.319625 6.153402 36 37 38 39 40 36 H 0.000000 37 H 1.771432 0.000000 38 H 4.011646 4.834651 0.000000 39 H 3.183130 4.727304 2.451085 0.000000 40 H 4.991267 6.185581 6.086378 4.956850 0.000000 41 H 4.550363 6.316037 4.808097 2.499783 4.304246 42 H 6.470466 7.229082 4.524468 5.378095 4.711059 43 H 6.825400 5.583140 6.723112 8.406983 9.376665 44 H 7.340901 8.389758 3.692353 4.751030 7.227447 45 H 8.022517 6.736782 7.515091 9.386936 11.219923 46 H 5.592447 4.996683 4.361337 6.077588 9.527484 47 H 9.767877 8.550377 8.864419 10.831703 13.324401 48 H 7.909646 7.273631 6.427747 8.146806 11.954539 41 42 43 44 45 41 H 0.000000 42 H 6.261550 0.000000 43 H 10.534567 7.672335 0.000000 44 H 5.923234 4.171952 9.344657 0.000000 45 H 11.724171 9.256971 2.265069 10.110927 0.000000 46 H 8.551487 7.939162 4.801318 7.346717 4.302246 47 H 13.281168 11.117736 4.712711 11.241549 2.454337 48 H 10.599831 10.068078 6.352021 8.852395 4.963298 46 47 48 46 H 0.000000 47 H 4.962001 0.000000 48 H 2.479314 4.310040 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699641 0.0622680 0.0589731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.7319588402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.000131 0.000627 0.001081 Rot= 1.000000 -0.000093 -0.000093 -0.000005 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1670. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2321 1079. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1670. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2413 727. Error on total polarization charges = 0.00882 SCF Done: E(RB3LYP) = -1795.43966371 A.U. after 10 cycles NFock= 10 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 -0.000138460 -0.000001581 -0.000078678 2 9 0.000140328 -0.000144315 0.000041659 3 9 0.000191662 0.000041706 0.000068310 4 8 -0.000057250 -0.000312223 0.000104029 5 7 -0.000185439 -0.000489028 0.000087384 6 7 -0.000057114 -0.000147826 0.000195974 7 7 -0.000256550 0.000457221 0.000428203 8 7 0.000410374 -0.000335986 -0.000238341 9 7 -0.000213229 -0.000064572 0.000099521 10 6 0.000141604 0.000095627 -0.000087044 11 6 0.000032628 0.000008643 -0.000188791 12 6 0.000021415 0.000171037 0.000013914 13 6 0.000075304 0.000044303 -0.000143470 14 6 -0.000009286 0.000001126 -0.000036765 15 6 0.000193329 -0.000150204 0.000040970 16 6 -0.000014745 -0.000016863 -0.000039134 17 6 0.000047329 -0.000058835 0.000029014 18 6 -0.000053932 0.000169383 -0.000035543 19 6 0.000049244 0.000032795 -0.000022375 20 6 -0.000002349 -0.000050326 0.000090149 21 6 0.000193789 0.000195083 0.000137917 22 6 0.000094881 -0.000054506 0.000000065 23 6 -0.000259387 -0.000043769 -0.000149440 24 6 0.000118524 -0.000004968 -0.000025959 25 6 -0.000283682 0.000419349 -0.000359677 26 6 -0.000047032 0.000078329 -0.000191416 27 6 -0.000057546 -0.000028258 0.000022031 28 6 -0.000221805 -0.000007960 -0.000103770 29 6 0.000060690 -0.000083600 0.000285273 30 6 0.000019223 0.000018471 -0.000034206 31 6 0.000354854 0.000108676 -0.000148307 32 1 -0.000078147 -0.000097184 0.000166403 33 1 -0.000051817 0.000020199 -0.000054036 34 1 -0.000042688 -0.000018591 -0.000002811 35 1 -0.000050537 0.000060508 0.000144459 36 1 -0.000112326 0.000030474 -0.000027465 37 1 -0.000020581 -0.000038862 0.000020218 38 1 0.000024189 0.000161243 -0.000126086 39 1 0.000113126 0.000053278 0.000056045 40 1 -0.000003721 0.000004306 -0.000019568 41 1 -0.000022948 -0.000003724 0.000026006 42 1 -0.000050328 -0.000041715 0.000049024 43 1 0.000028656 -0.000010297 -0.000035523 44 1 -0.000013814 0.000055704 -0.000025738 45 1 -0.000028157 -0.000032874 0.000080592 46 1 -0.000081472 -0.000030151 0.000042130 47 1 0.000056850 0.000024992 -0.000040983 48 1 0.000046343 0.000015764 -0.000014161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489028 RMS 0.000140245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535110 RMS 0.000122337 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= -1.45D-05 DEPred=-3.43D-05 R= 4.23D-01 Trust test= 4.23D-01 RLast= 7.12D-02 DXMaxT set to 3.40D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00315 0.00616 0.00716 0.00817 Eigenvalues --- 0.00952 0.01098 0.01155 0.01440 0.01572 Eigenvalues --- 0.01605 0.01653 0.01655 0.01716 0.01736 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02105 0.02114 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02262 0.02355 0.02428 Eigenvalues --- 0.02480 0.02500 0.02864 0.03745 0.04736 Eigenvalues --- 0.04838 0.05080 0.05476 0.05509 0.05606 Eigenvalues --- 0.05806 0.06621 0.07272 0.09346 0.12836 Eigenvalues --- 0.14801 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16131 0.16967 Eigenvalues --- 0.17235 0.18633 0.19157 0.21843 0.22193 Eigenvalues --- 0.22393 0.22888 0.23020 0.23549 0.23666 Eigenvalues --- 0.23982 0.24164 0.24730 0.24824 0.24871 Eigenvalues --- 0.24991 0.25000 0.25000 0.25000 0.25054 Eigenvalues --- 0.25504 0.26636 0.27003 0.27955 0.28530 Eigenvalues --- 0.29163 0.31050 0.31871 0.32333 0.34416 Eigenvalues --- 0.34447 0.34530 0.34628 0.34856 0.35080 Eigenvalues --- 0.35218 0.35374 0.35416 0.35438 0.35529 Eigenvalues --- 0.35556 0.35606 0.35640 0.35870 0.35932 Eigenvalues --- 0.36015 0.38645 0.40579 0.41103 0.41793 Eigenvalues --- 0.42319 0.42427 0.43143 0.44509 0.44759 Eigenvalues --- 0.45764 0.46093 0.46557 0.46685 0.46948 Eigenvalues --- 0.47139 0.47521 0.47585 0.48171 0.50617 Eigenvalues --- 0.51415 0.52241 0.53570 0.54345 0.57662 Eigenvalues --- 0.60305 0.64424 1.25341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.33466779D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47017 0.31044 0.18365 0.05956 -0.02383 Iteration 1 RMS(Cart)= 0.01491306 RMS(Int)= 0.00002259 Iteration 2 RMS(Cart)= 0.00007224 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34028 -0.00007 0.00037 -0.00062 -0.00026 3.34002 R2 3.25857 0.00016 0.00008 0.00031 0.00039 3.25896 R3 2.57408 0.00010 0.00008 0.00008 0.00016 2.57424 R4 2.54870 -0.00021 -0.00019 -0.00007 -0.00026 2.54844 R5 2.67401 -0.00005 0.00014 -0.00040 -0.00026 2.67375 R6 1.84853 0.00016 0.00003 0.00006 0.00008 1.84861 R7 2.57470 0.00029 0.00055 -0.00057 -0.00001 2.57468 R8 2.75496 0.00030 -0.00007 0.00039 0.00032 2.75528 R9 2.54659 -0.00005 -0.00015 0.00024 0.00009 2.54668 R10 2.45560 -0.00019 -0.00004 -0.00023 -0.00027 2.45533 R11 2.61723 -0.00012 0.00044 -0.00090 -0.00046 2.61677 R12 2.50784 0.00004 -0.00015 0.00030 0.00015 2.50799 R13 2.50839 0.00008 0.00039 -0.00067 -0.00028 2.50811 R14 2.56829 -0.00028 0.00022 -0.00068 -0.00046 2.56783 R15 2.20034 -0.00024 0.00006 -0.00024 -0.00018 2.20016 R16 2.97095 0.00018 0.00130 -0.00155 -0.00024 2.97070 R17 2.93932 0.00028 0.00061 -0.00049 0.00012 2.93943 R18 2.91541 -0.00027 0.00025 -0.00105 -0.00080 2.91461 R19 2.91001 -0.00013 0.00023 -0.00064 -0.00042 2.90960 R20 2.85779 0.00007 0.00029 -0.00034 -0.00005 2.85774 R21 2.06562 0.00020 -0.00023 0.00067 0.00044 2.06606 R22 2.06328 -0.00005 -0.00011 0.00009 -0.00002 2.06325 R23 2.05797 0.00002 -0.00015 0.00040 0.00025 2.05822 R24 2.64250 -0.00009 -0.00003 -0.00017 -0.00020 2.64230 R25 2.64703 -0.00018 0.00028 -0.00069 -0.00042 2.64661 R26 2.06117 -0.00011 -0.00008 -0.00009 -0.00017 2.06099 R27 2.06467 0.00011 -0.00002 0.00024 0.00023 2.06489 R28 2.06595 0.00003 -0.00007 0.00018 0.00011 2.06606 R29 2.62242 -0.00000 -0.00013 0.00019 0.00005 2.62248 R30 2.63573 0.00005 -0.00012 0.00024 0.00011 2.63584 R31 2.04667 0.00005 -0.00003 0.00012 0.00010 2.04676 R32 2.59802 -0.00000 -0.00021 0.00033 0.00012 2.59814 R33 2.78599 0.00001 0.00017 -0.00024 -0.00007 2.78591 R34 2.62600 0.00003 0.00017 -0.00019 -0.00002 2.62598 R35 2.04657 -0.00001 0.00006 -0.00011 -0.00006 2.04651 R36 2.62442 -0.00003 0.00014 -0.00022 -0.00008 2.62434 R37 2.04814 -0.00002 0.00009 -0.00017 -0.00008 2.04806 R38 2.04214 0.00007 0.00003 0.00010 0.00013 2.04227 R39 2.04065 -0.00001 0.00009 -0.00016 -0.00007 2.04058 R40 2.65907 -0.00014 0.00009 -0.00040 -0.00031 2.65877 R41 2.65802 -0.00015 0.00054 -0.00107 -0.00053 2.65749 R42 2.04293 0.00006 0.00013 -0.00009 0.00003 2.04297 R43 2.62236 -0.00000 -0.00017 0.00027 0.00009 2.62245 R44 2.04919 0.00009 -0.00002 0.00022 0.00020 2.04939 R45 2.62416 0.00007 -0.00026 0.00051 0.00025 2.62441 R46 2.04694 0.00004 -0.00017 0.00036 0.00019 2.04713 R47 2.65802 -0.00012 0.00030 -0.00067 -0.00037 2.65766 R48 2.04916 0.00002 0.00003 0.00001 0.00004 2.04920 R49 2.65577 -0.00011 0.00015 -0.00041 -0.00026 2.65552 R50 2.04938 0.00002 0.00008 -0.00008 -0.00000 2.04938 R51 2.70553 0.00015 -0.00025 0.00068 0.00042 2.70595 A1 1.55712 -0.00002 0.00031 -0.00054 -0.00023 1.55689 A2 1.87670 0.00023 0.00087 -0.00064 0.00023 1.87693 A3 2.09954 0.00051 0.00030 0.00036 0.00067 2.10020 A4 1.90692 -0.00039 -0.00023 -0.00042 -0.00065 1.90627 A5 2.27638 -0.00012 -0.00006 0.00011 0.00005 2.27643 A6 1.96292 0.00015 0.00034 -0.00016 0.00018 1.96309 A7 1.79136 0.00046 0.00136 -0.00099 0.00038 1.79174 A8 1.79157 0.00039 0.00175 -0.00176 -0.00001 1.79157 A9 1.87019 0.00002 0.00087 -0.00103 -0.00015 1.87003 A10 1.90361 0.00001 0.00061 -0.00004 0.00056 1.90417 A11 1.93103 0.00002 -0.00055 0.00043 -0.00012 1.93091 A12 1.91822 0.00026 0.00018 0.00106 0.00124 1.91946 A13 1.91095 -0.00035 -0.00078 -0.00072 -0.00150 1.90945 A14 1.92896 0.00005 -0.00029 0.00027 -0.00001 1.92895 A15 1.94551 -0.00029 0.00016 -0.00141 -0.00125 1.94426 A16 1.97781 0.00029 0.00102 -0.00041 0.00061 1.97842 A17 1.85187 0.00002 -0.00046 0.00087 0.00041 1.85228 A18 1.91784 0.00002 0.00030 -0.00030 -0.00001 1.91783 A19 1.89667 0.00004 -0.00072 0.00070 -0.00002 1.89665 A20 1.86983 -0.00008 -0.00044 0.00076 0.00032 1.87015 A21 1.95383 0.00054 0.00054 0.00043 0.00098 1.95481 A22 1.88920 -0.00008 -0.00030 0.00062 0.00032 1.88952 A23 1.87427 -0.00026 -0.00015 -0.00041 -0.00056 1.87371 A24 1.89580 -0.00014 0.00029 -0.00072 -0.00043 1.89537 A25 1.94284 -0.00015 -0.00026 -0.00025 -0.00051 1.94233 A26 1.90680 0.00010 -0.00014 0.00037 0.00022 1.90702 A27 2.14688 -0.00007 0.00012 -0.00055 -0.00043 2.14646 A28 2.10907 -0.00004 -0.00006 0.00017 0.00010 2.10917 A29 2.02723 0.00011 -0.00006 0.00037 0.00031 2.02754 A30 1.92785 -0.00017 0.00014 -0.00107 -0.00093 1.92692 A31 1.93248 -0.00004 -0.00003 -0.00018 -0.00020 1.93228 A32 1.91803 0.00004 -0.00007 0.00038 0.00031 1.91834 A33 1.89930 0.00008 0.00002 0.00015 0.00017 1.89947 A34 1.89559 0.00008 0.00008 0.00029 0.00037 1.89597 A35 1.88972 0.00002 -0.00015 0.00047 0.00031 1.89004 A36 1.97877 -0.00002 -0.00050 0.00068 0.00018 1.97895 A37 2.10630 0.00013 0.00019 0.00012 0.00031 2.10660 A38 2.19753 -0.00011 0.00026 -0.00070 -0.00045 2.19708 A39 2.08141 -0.00008 0.00003 -0.00036 -0.00033 2.08108 A40 2.03998 0.00013 -0.00010 0.00060 0.00050 2.04048 A41 2.16179 -0.00005 0.00008 -0.00025 -0.00017 2.16162 A42 2.13347 -0.00005 0.00003 -0.00025 -0.00022 2.13324 A43 2.05871 -0.00010 -0.00010 -0.00031 -0.00041 2.05830 A44 2.09098 0.00015 0.00007 0.00056 0.00063 2.09162 A45 1.99859 -0.00005 -0.00003 -0.00012 -0.00015 1.99844 A46 2.07667 -0.00009 0.00059 -0.00123 -0.00064 2.07603 A47 2.20791 0.00014 -0.00056 0.00135 0.00079 2.20870 A48 2.04648 0.00001 -0.00000 0.00007 0.00007 2.04655 A49 2.11174 0.00001 0.00001 0.00004 0.00005 2.11179 A50 2.12497 -0.00002 -0.00001 -0.00011 -0.00012 2.12485 A51 2.06767 0.00002 -0.00002 0.00018 0.00015 2.06782 A52 2.12094 0.00002 0.00008 -0.00001 0.00007 2.12101 A53 2.09458 -0.00004 -0.00005 -0.00017 -0.00022 2.09436 A54 1.92995 0.00001 -0.00094 0.00140 0.00046 1.93041 A55 2.14359 -0.00000 0.00008 -0.00007 0.00001 2.14360 A56 2.20960 -0.00001 0.00086 -0.00131 -0.00045 2.20915 A57 1.92735 -0.00005 -0.00012 0.00014 0.00002 1.92737 A58 2.10450 0.00006 0.00022 -0.00012 0.00010 2.10461 A59 2.25132 -0.00001 -0.00010 -0.00003 -0.00012 2.25120 A60 2.06895 -0.00000 0.00007 -0.00010 -0.00003 2.06892 A61 2.08451 0.00005 -0.00005 0.00023 0.00018 2.08469 A62 2.12972 -0.00005 -0.00002 -0.00013 -0.00015 2.12958 A63 2.12484 0.00011 -0.00069 0.00142 0.00074 2.12558 A64 2.08854 -0.00009 0.00047 -0.00103 -0.00056 2.08798 A65 2.06981 -0.00002 0.00022 -0.00040 -0.00018 2.06963 A66 2.00493 -0.00047 -0.00195 0.00177 -0.00018 2.00475 A67 2.12238 0.00026 0.00084 -0.00058 0.00026 2.12264 A68 2.15587 0.00021 0.00111 -0.00120 -0.00009 2.15578 A69 2.11115 0.00002 -0.00013 0.00024 0.00011 2.11126 A70 2.10032 -0.00004 0.00008 -0.00030 -0.00022 2.10011 A71 2.07170 0.00002 0.00005 0.00006 0.00010 2.07180 A72 2.11105 -0.00005 -0.00003 -0.00012 -0.00016 2.11089 A73 2.07487 -0.00007 0.00023 -0.00073 -0.00050 2.07436 A74 2.09726 0.00011 -0.00020 0.00086 0.00066 2.09793 A75 2.09260 0.00009 -0.00019 0.00057 0.00038 2.09298 A76 2.09831 0.00003 -0.00016 0.00047 0.00031 2.09862 A77 2.09227 -0.00012 0.00035 -0.00104 -0.00069 2.09158 A78 2.09264 0.00012 -0.00031 0.00092 0.00061 2.09324 A79 2.09881 -0.00001 0.00001 0.00002 0.00003 2.09884 A80 2.09174 -0.00011 0.00031 -0.00094 -0.00063 2.09111 A81 2.08912 -0.00016 0.00045 -0.00121 -0.00076 2.08836 A82 2.09611 0.00006 -0.00021 0.00050 0.00029 2.09640 A83 2.09796 0.00011 -0.00023 0.00070 0.00047 2.09842 A84 3.14105 -0.00000 -0.00001 -0.00001 -0.00003 3.14102 A85 3.14126 -0.00001 -0.00004 -0.00052 -0.00056 3.14070 D1 0.00652 0.00000 0.00004 -0.00030 -0.00026 0.00626 D2 3.11340 0.00000 -0.00134 0.00237 0.00103 3.11444 D3 -0.00449 0.00002 0.00051 0.00016 0.00066 -0.00382 D4 3.13233 0.00001 0.00029 -0.00000 0.00029 3.13261 D5 -2.78742 -0.00025 -0.00082 -0.00151 -0.00233 -2.78976 D6 -0.71174 0.00007 0.00022 -0.00085 -0.00064 -0.71237 D7 1.41359 0.00014 -0.00010 -0.00026 -0.00036 1.41323 D8 3.11745 -0.00005 -0.00053 -0.00031 -0.00084 3.11660 D9 0.00109 -0.00012 -0.00119 -0.00214 -0.00333 -0.00224 D10 -0.99467 -0.00007 -0.00361 0.00362 0.00001 -0.99466 D11 1.09431 0.00003 -0.00312 0.00340 0.00028 1.09459 D12 -3.13218 -0.00004 -0.00353 0.00394 0.00041 -3.13177 D13 2.11563 0.00001 -0.00280 0.00588 0.00308 2.11871 D14 -2.07858 0.00011 -0.00230 0.00566 0.00335 -2.07523 D15 -0.02188 0.00004 -0.00271 0.00619 0.00348 -0.01840 D16 -0.00595 0.00011 0.00104 0.00208 0.00313 -0.00282 D17 -3.13857 0.00004 0.00088 -0.00005 0.00083 -3.13774 D18 -3.11892 0.00002 0.00029 0.00001 0.00030 -3.11862 D19 0.03164 -0.00005 0.00013 -0.00212 -0.00199 0.02965 D20 -0.00663 -0.00003 -0.00058 0.00036 -0.00022 -0.00685 D21 -3.11136 -0.00003 0.00088 -0.00250 -0.00161 -3.11297 D22 0.00311 0.00005 0.00101 -0.00024 0.00077 0.00388 D23 -3.13367 0.00002 0.00036 -0.00029 0.00007 -3.13359 D24 0.00412 0.00010 0.00099 0.00158 0.00258 0.00670 D25 -3.14112 0.00003 0.00046 0.00012 0.00058 -3.14054 D26 0.00785 -0.00004 -0.00039 -0.00104 -0.00143 0.00641 D27 3.14006 0.00003 -0.00023 0.00120 0.00097 3.14103 D28 -0.00756 -0.00004 -0.00040 -0.00039 -0.00079 -0.00835 D29 3.13776 0.00003 0.00015 0.00110 0.00125 3.13901 D30 -0.91190 0.00001 -0.00854 -0.00137 -0.00991 -0.92180 D31 1.26241 0.00003 -0.00722 -0.00322 -0.01044 1.25198 D32 -2.97381 0.00010 -0.00748 -0.00197 -0.00946 -2.98327 D33 -2.97812 -0.00015 -0.00987 -0.00130 -0.01117 -2.98929 D34 -0.80381 -0.00013 -0.00855 -0.00315 -0.01170 -0.81551 D35 1.24315 -0.00005 -0.00881 -0.00191 -0.01072 1.23243 D36 1.18315 -0.00014 -0.00912 -0.00186 -0.01098 1.17217 D37 -2.92573 -0.00012 -0.00780 -0.00371 -0.01151 -2.93724 D38 -0.87877 -0.00005 -0.00807 -0.00246 -0.01053 -0.88930 D39 1.14724 0.00011 0.00417 0.00119 0.00536 1.15260 D40 -0.93786 -0.00003 0.00402 0.00062 0.00464 -0.93322 D41 -3.03799 0.00004 0.00417 0.00079 0.00496 -3.03303 D42 -3.09046 0.00028 0.00568 0.00054 0.00622 -3.08424 D43 1.10763 0.00015 0.00553 -0.00003 0.00550 1.11313 D44 -0.99251 0.00021 0.00569 0.00013 0.00582 -0.98669 D45 -0.97934 0.00005 0.00464 0.00051 0.00515 -0.97419 D46 -3.06444 -0.00009 0.00449 -0.00006 0.00443 -3.06001 D47 1.11861 -0.00003 0.00465 0.00010 0.00475 1.12336 D48 -3.09113 -0.00022 -0.00620 -0.00178 -0.00798 -3.09911 D49 0.05494 -0.00016 -0.00680 0.00089 -0.00592 0.04902 D50 1.13466 -0.00004 -0.00646 -0.00034 -0.00681 1.12785 D51 -2.00246 0.00002 -0.00707 0.00233 -0.00474 -2.00720 D52 -0.98078 -0.00016 -0.00599 -0.00137 -0.00737 -0.98815 D53 2.16528 -0.00010 -0.00660 0.00130 -0.00530 2.15998 D54 1.12485 0.00009 0.00272 -0.00062 0.00211 1.12696 D55 -0.98032 0.00013 0.00262 0.00002 0.00264 -0.97768 D56 -3.06715 0.00011 0.00287 -0.00069 0.00218 -3.06496 D57 -1.08272 -0.00008 0.00104 0.00120 0.00224 -1.08048 D58 3.09529 -0.00005 0.00094 0.00184 0.00278 3.09808 D59 1.00847 -0.00007 0.00119 0.00113 0.00232 1.01079 D60 -3.12353 -0.00002 0.00182 0.00005 0.00188 -3.12165 D61 1.05449 0.00001 0.00172 0.00069 0.00241 1.05690 D62 -1.03234 -0.00001 0.00197 -0.00002 0.00195 -1.03039 D63 1.96376 0.00010 0.00134 -0.00056 0.00077 1.96454 D64 -1.21717 0.00011 -0.00024 0.00249 0.00225 -1.21492 D65 -2.13020 -0.00004 0.00255 -0.00298 -0.00043 -2.13063 D66 0.97205 -0.00004 0.00098 0.00007 0.00105 0.97310 D67 -0.07267 -0.00003 0.00160 -0.00188 -0.00028 -0.07294 D68 3.02959 -0.00003 0.00002 0.00118 0.00120 3.03079 D69 -0.00005 -0.00006 -0.00026 0.00030 0.00004 -0.00001 D70 -3.14137 0.00002 -0.00020 0.00101 0.00081 -3.14056 D71 3.13726 -0.00012 0.00032 -0.00225 -0.00193 3.13533 D72 -0.00405 -0.00004 0.00038 -0.00154 -0.00117 -0.00522 D73 3.14120 -0.00002 0.00012 -0.00100 -0.00087 3.14033 D74 0.00746 -0.00005 -0.00038 -0.00062 -0.00100 0.00646 D75 0.00379 0.00004 -0.00044 0.00150 0.00106 0.00485 D76 -3.12995 0.00001 -0.00095 0.00187 0.00093 -3.12902 D77 -3.13986 0.00009 0.00001 0.00122 0.00122 -3.13863 D78 0.00222 0.00007 0.00006 0.00081 0.00087 0.00309 D79 0.00146 0.00001 -0.00005 0.00053 0.00048 0.00194 D80 -3.13964 -0.00001 0.00001 0.00011 0.00012 -3.13952 D81 -0.00104 -0.00001 0.00018 -0.00048 -0.00029 -0.00133 D82 -3.14114 -0.00002 -0.00003 -0.00038 -0.00041 -3.14156 D83 3.13256 0.00002 0.00070 -0.00086 -0.00016 3.13240 D84 -0.00755 0.00001 0.00048 -0.00076 -0.00029 -0.00783 D85 0.00190 -0.00004 -0.00095 0.00000 -0.00095 0.00095 D86 -3.13440 -0.00003 -0.00071 0.00018 -0.00053 -3.13493 D87 3.13825 -0.00001 -0.00025 0.00005 -0.00020 3.13805 D88 0.00195 0.00000 -0.00000 0.00022 0.00022 0.00217 D89 -3.05066 -0.00000 0.00106 -0.00202 -0.00096 -3.05161 D90 0.09141 0.00000 0.00125 -0.00214 -0.00089 0.09053 D91 0.09639 -0.00004 0.00033 -0.00206 -0.00174 0.09465 D92 -3.04473 -0.00003 0.00052 -0.00219 -0.00167 -3.04640 D93 3.14152 0.00001 0.00021 -0.00017 0.00004 3.14156 D94 0.00160 0.00001 -0.00024 0.00062 0.00038 0.00198 D95 -0.00056 0.00003 0.00016 0.00024 0.00040 -0.00016 D96 -3.14048 0.00004 -0.00030 0.00103 0.00073 -3.13975 D97 3.14148 -0.00001 -0.00028 0.00016 -0.00012 3.14136 D98 -0.00180 -0.00002 0.00017 -0.00064 -0.00046 -0.00227 D99 -0.00158 0.00000 -0.00007 0.00007 -0.00000 -0.00158 D100 3.13833 -0.00001 0.00039 -0.00073 -0.00034 3.13799 D101 -3.13672 0.00000 0.00014 -0.00008 0.00006 -3.13666 D102 0.01166 0.00000 0.00005 0.00005 0.00009 0.01175 D103 0.00440 -0.00000 -0.00005 0.00004 -0.00001 0.00439 D104 -3.13041 -0.00000 -0.00014 0.00017 0.00002 -3.13039 D105 3.13769 -0.00000 -0.00011 0.00000 -0.00011 3.13758 D106 -0.00186 -0.00000 -0.00006 -0.00008 -0.00014 -0.00200 D107 -0.00344 0.00000 0.00008 -0.00012 -0.00004 -0.00348 D108 3.14019 0.00000 0.00013 -0.00020 -0.00007 3.14012 D109 -0.00241 0.00000 -0.00000 0.00005 0.00005 -0.00236 D110 -3.14060 -0.00000 -0.00007 0.00009 0.00002 -3.14057 D111 3.13251 0.00000 0.00009 -0.00008 0.00002 3.13252 D112 -0.00568 0.00000 0.00002 -0.00003 -0.00001 -0.00569 D113 0.00051 0.00000 -0.00005 0.00010 0.00005 0.00057 D114 -3.13991 0.00000 0.00007 -0.00009 -0.00002 -3.13993 D115 3.14003 0.00000 -0.00010 0.00018 0.00008 3.14011 D116 -0.00038 0.00000 0.00002 -0.00002 0.00000 -0.00038 D117 -0.00061 -0.00000 0.00003 -0.00006 -0.00004 -0.00064 D118 -3.14097 -0.00000 -0.00013 0.00013 -0.00001 -3.14097 D119 3.13759 0.00000 0.00010 -0.00010 -0.00001 3.13758 D120 -0.00277 -0.00000 -0.00007 0.00008 0.00002 -0.00275 D121 0.00155 -0.00000 -0.00000 -0.00001 -0.00001 0.00153 D122 -3.14128 0.00000 0.00016 -0.00020 -0.00004 -3.14132 D123 -3.14121 -0.00000 -0.00012 0.00019 0.00006 -3.14115 D124 -0.00086 0.00000 0.00004 -0.00000 0.00003 -0.00082 Item Value Threshold Converged? Maximum Force 0.000535 0.000002 NO RMS Force 0.000122 0.000001 NO Maximum Displacement 0.060320 0.000006 NO RMS Displacement 0.014912 0.000004 NO Predicted change in Energy=-1.162873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760806 -1.783300 2.579051 2 9 0 -3.578309 -1.114478 1.752065 3 9 0 -7.048163 -1.124531 -1.413894 4 8 0 -0.878012 0.259857 -1.283944 5 7 0 -2.111523 2.064981 0.702202 6 7 0 1.548562 -1.025659 0.246549 7 7 0 -1.786392 2.768435 -0.418402 8 7 0 -3.446235 3.812849 0.712293 9 7 0 8.653661 1.021673 -1.655546 10 6 0 -1.569710 -0.221758 -0.147498 11 6 0 -0.894857 -1.580506 0.264391 12 6 0 -1.432703 0.811214 1.007370 13 6 0 -3.055695 -0.467630 -0.479492 14 6 0 -0.818858 -2.553641 -0.926358 15 6 0 0.477547 -1.407242 0.875445 16 6 0 -3.986817 -0.898069 0.470677 17 6 0 -3.543204 -0.272717 -1.777883 18 6 0 2.662737 -0.995959 1.068269 19 6 0 -5.327008 -1.125951 0.191714 20 6 0 -4.880658 -0.487788 -2.110308 21 6 0 -3.101367 2.704530 1.355911 22 6 0 2.422960 -1.374857 2.367970 23 6 0 -5.750803 -0.910905 -1.114105 24 6 0 3.956136 -0.572288 0.501691 25 6 0 -2.618472 3.801002 -0.365256 26 6 0 5.145506 -0.621351 1.251707 27 6 0 4.014976 -0.104002 -0.823028 28 6 0 6.352958 -0.212758 0.703132 29 6 0 5.217930 0.306449 -1.382610 30 6 0 6.398469 0.256024 -0.622031 31 6 0 7.642221 0.677964 -1.192528 32 1 0 -1.537294 -2.017859 1.033368 33 1 0 -0.372808 1.024340 1.159973 34 1 0 -1.859121 0.427900 1.933393 35 1 0 -0.167028 -2.153199 -1.703686 36 1 0 -1.811327 -2.723007 -1.350977 37 1 0 -0.418230 -3.515767 -0.595991 38 1 0 -1.055780 1.219359 -1.352567 39 1 0 -2.843613 0.049208 -2.539490 40 1 0 -6.009050 -1.457563 0.964805 41 1 0 -5.245754 -0.333418 -3.119005 42 1 0 -3.526167 2.337437 2.279356 43 1 0 3.112268 -1.431549 3.197229 44 1 0 -2.619664 4.567748 -1.127395 45 1 0 5.134479 -0.987388 2.272496 46 1 0 3.102062 -0.065676 -1.404962 47 1 0 7.262778 -0.256449 1.291537 48 1 0 5.250162 0.667107 -2.404858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467567 0.000000 3 F 8.795317 4.697157 0.000000 4 O 4.667221 4.289260 6.324887 0.000000 5 N 5.155784 3.655494 6.246700 2.953777 0.000000 6 N 2.575878 5.344087 8.756171 3.143759 4.812058 7 N 6.015915 4.795717 6.620606 2.804867 1.362465 8 N 7.245748 5.037571 6.470879 4.817103 2.199227 9 N 9.385992 12.876181 15.849665 9.569286 11.069627 10 C 3.912006 2.905126 5.694928 1.414889 2.498946 11 C 2.853068 3.103429 6.394352 2.405112 3.868014 12 C 3.743417 2.977665 6.414283 2.421114 1.458032 13 C 5.064717 2.381467 4.152641 2.432835 2.949912 14 C 3.921308 4.106058 6.409703 2.836748 5.065063 15 C 1.767464 4.159824 7.871297 3.046264 4.334701 16 C 5.269611 1.362229 3.602046 3.752886 3.514256 17 C 6.307872 3.629095 3.625302 2.762401 3.696670 18 C 2.553372 6.279513 10.023934 4.432481 5.683038 19 C 6.572136 2.343667 2.353795 4.887903 4.558726 20 C 7.449468 4.123928 2.364004 4.154881 4.700527 21 C 6.045914 3.869009 6.157168 4.229488 1.347646 22 C 1.724568 6.038407 10.201339 5.187020 5.930329 23 C 7.536679 3.602235 1.348575 5.014342 5.039765 24 C 3.999013 7.656713 11.183427 5.220147 6.619054 25 C 7.160509 5.437488 6.706913 4.051283 2.100055 26 C 4.726263 8.752056 12.491765 6.594605 7.757758 27 C 4.998380 8.081469 11.125810 4.928099 6.675687 28 C 6.103920 10.027135 13.597911 7.513904 8.765588 29 C 6.318842 9.445583 12.349321 6.096918 7.820471 30 C 6.796250 10.346531 13.540491 7.306526 8.800335 31 C 8.224141 11.738133 14.802209 8.530975 10.032415 32 H 2.779464 2.344859 6.095638 3.315506 4.136302 33 H 3.343906 3.898763 7.470127 2.610057 2.077406 34 H 3.488596 2.316768 6.367144 3.367799 2.063873 35 H 4.397674 4.965681 6.963631 2.550396 5.230908 36 H 4.789994 3.916434 5.475722 3.126188 5.218284 37 H 3.804269 4.611470 7.095280 3.865232 5.974722 38 H 5.270064 4.631273 6.434768 0.978241 2.460030 39 H 6.522989 4.506815 4.508090 2.341870 3.886883 40 H 6.967270 2.577981 2.617035 5.859519 5.260037 41 H 8.405282 5.207470 2.604217 4.774578 5.493391 42 H 5.953858 3.492345 6.166828 4.901650 2.136086 43 H 2.456673 6.852215 11.162037 6.234107 6.763052 44 H 8.093278 6.441893 7.217737 4.649278 3.141572 45 H 4.456059 8.729242 12.728906 7.096050 8.017937 46 H 4.929916 7.462852 10.205309 3.995198 6.013428 47 H 6.801809 10.884735 14.590269 8.554071 9.675426 48 H 7.141299 9.919473 12.467589 6.243141 8.111860 6 7 8 9 10 6 N 0.000000 7 N 5.095019 0.000000 8 N 6.969654 2.263703 0.000000 9 N 7.634918 10.657223 12.641392 0.000000 10 C 3.244248 3.010248 4.531958 10.408537 0.000000 11 C 2.505687 4.491584 5.983179 10.081254 1.572029 12 C 3.583419 2.447169 3.626458 10.434086 1.555482 13 C 4.694434 3.476632 4.460423 11.862131 1.542344 14 C 3.052067 5.433105 7.079582 10.151019 2.570618 15 C 1.299304 4.922981 6.532384 8.896875 2.577411 16 C 5.541383 4.367560 4.747984 12.961015 2.584945 17 C 5.530942 3.766057 4.785628 12.265966 2.560358 18 C 1.384736 6.014616 7.782730 6.883398 4.471139 19 C 6.876520 5.298532 5.310372 14.264773 3.879422 20 C 6.868694 4.800002 5.340424 13.625824 3.858209 21 C 6.063566 2.209396 1.327234 12.250778 3.628963 22 C 2.320978 6.530649 8.006310 7.794464 4.857842 23 C 7.425986 5.453265 5.564226 14.543610 4.346353 24 C 2.463139 6.706983 8.606327 5.409355 5.574880 25 C 6.405867 1.327169 1.358839 11.681203 4.162922 26 C 3.756570 7.895006 9.683548 4.843428 6.871068 27 C 2.841944 6.486176 8.565547 4.845372 5.626626 28 C 4.894027 8.740387 10.593856 3.518581 7.968207 29 C 4.230004 7.486762 9.578686 3.519984 6.919289 30 C 5.091046 8.564206 10.552233 2.596201 7.996583 31 C 6.488910 9.688554 11.679456 1.164273 9.314573 32 H 3.335574 5.007823 6.143639 10.969256 2.149761 33 H 2.954404 2.744331 4.173985 9.455385 2.166753 34 H 4.070698 3.318784 3.932924 11.124371 2.199073 35 H 2.831609 5.338236 7.223841 9.374790 2.849508 36 H 4.089246 5.570121 7.046092 11.118964 2.786213 37 H 3.283105 6.433863 8.036731 10.198540 3.518174 38 H 3.792081 1.950921 4.087066 9.716178 1.947598 39 H 5.311172 3.607065 5.010213 11.572137 2.723578 40 H 7.603942 6.132141 5.865920 15.099932 4.740482 41 H 7.613729 5.374191 5.925255 14.041784 4.728173 42 H 6.418379 3.238900 2.153815 12.867124 4.033215 43 H 3.363991 7.396588 8.757429 7.763682 5.879771 44 H 7.109714 2.105836 2.153495 11.829685 5.000198 45 H 4.118826 8.321393 9.955157 5.643623 7.168592 46 H 2.462198 5.736067 7.899742 5.662629 4.840561 47 H 5.859689 9.693363 11.470731 3.500493 8.949015 48 H 4.857701 7.607541 9.759080 3.502997 7.238536 11 12 13 14 15 11 C 0.000000 12 C 2.561566 0.000000 13 C 2.541865 2.545644 0.000000 14 C 1.539692 3.929168 3.091048 0.000000 15 C 1.512250 2.930530 3.899042 2.498277 0.000000 16 C 3.173088 3.119805 1.398244 3.837784 4.511500 17 C 3.590952 3.658792 1.400527 3.653734 4.949115 18 C 3.693832 4.476853 5.947703 4.304232 2.231903 19 C 4.455992 4.425327 2.458204 4.859198 5.851450 20 C 4.766534 4.826564 2.447541 4.708260 6.202458 21 C 4.941825 2.547659 3.665158 6.169843 5.472307 22 C 3.933858 4.636407 6.240734 4.769854 2.452205 23 C 5.092036 5.110023 2.804074 5.201722 6.557210 24 C 4.960337 5.586534 7.080921 5.363362 3.596863 25 C 5.685766 3.496996 4.292485 6.628343 6.184697 26 C 6.195221 6.736822 8.383340 6.637119 4.748583 27 C 5.241088 5.819379 7.088345 5.420088 4.134810 28 C 7.388779 7.858600 9.486112 7.718155 5.998078 29 C 6.606010 7.085034 8.358690 6.695602 5.523295 30 C 7.573057 8.018132 9.482891 7.750912 6.329788 31 C 8.950140 9.338712 10.782681 9.061124 7.743201 32 H 1.093311 2.831125 2.645279 2.154934 2.111250 33 H 2.803539 1.091827 3.480187 4.165776 2.591651 34 H 2.783715 1.089165 2.838270 4.260271 3.153890 35 H 2.175094 4.211828 3.561487 1.090630 2.761131 36 H 2.180513 4.265662 2.719313 1.092695 3.453568 37 H 2.170867 4.724689 4.032485 1.093312 2.722759 38 H 3.237236 2.424450 2.758234 3.804381 3.770168 39 H 3.783565 3.892497 2.134406 3.671056 4.981278 40 H 5.163397 5.108044 3.433405 5.631695 6.487408 41 H 5.650920 5.733804 3.432404 5.416133 7.061508 42 H 5.131682 2.886156 3.962447 6.444282 5.658914 43 H 4.967975 5.521070 7.245080 5.806617 3.511840 44 H 6.535523 4.480809 5.095580 7.348300 7.021724 45 H 6.382567 6.925560 8.655780 6.937437 4.880066 46 H 4.588770 5.210794 6.239875 4.668259 3.726680 47 H 8.327974 8.765389 10.471486 8.689590 6.894695 48 H 7.066676 7.504981 8.601274 7.027957 6.151517 16 17 18 19 20 16 C 0.000000 17 C 2.375685 0.000000 18 C 6.677070 6.865666 0.000000 19 C 1.387755 2.790927 8.038736 0.000000 20 C 2.762022 1.394828 8.201488 2.430182 0.000000 21 C 3.813971 4.345099 6.855746 4.580547 5.037007 22 C 6.701662 7.348327 1.374874 8.053573 8.613054 23 C 2.371359 2.391940 8.692390 1.389607 1.388741 24 C 7.949691 7.843870 1.474241 9.304804 9.215129 25 C 4.965120 4.409743 7.277156 5.649889 5.153292 26 C 9.169837 9.208347 2.517563 10.538110 10.575678 27 C 8.144501 7.620124 2.490209 9.452340 8.996482 28 C 10.365068 10.202600 3.790047 11.726768 11.583835 29 C 9.466409 8.789149 3.772543 10.757601 10.155877 30 C 10.506194 10.022596 4.287222 11.834646 11.401182 31 C 11.852622 11.241004 5.719133 13.167047 12.610464 32 H 2.751493 3.869409 4.322703 3.983191 4.837551 33 H 4.151126 4.512734 3.647541 5.486836 5.770787 34 H 2.902554 4.135283 4.819027 4.180208 5.130272 35 H 4.570994 3.865265 4.126804 5.592242 5.015700 36 H 3.373659 3.030770 5.371471 4.158184 3.872155 37 H 4.552465 4.656147 4.314111 5.516140 5.601347 38 H 4.049530 2.931632 4.959381 5.111621 4.256550 39 H 3.356390 1.083101 6.665448 3.873980 2.149911 40 H 2.155603 3.873835 8.684681 1.082967 3.416146 41 H 3.845721 2.168172 8.973096 3.405227 1.083787 42 H 3.735240 4.824353 7.133077 4.426774 5.393116 43 H 7.623364 8.389871 2.219073 8.963698 9.640928 44 H 5.856458 4.970530 7.979947 6.441115 5.624648 45 H 9.297987 9.603046 2.749498 10.667312 10.943562 46 H 7.379912 6.658941 2.678676 8.644234 8.024931 47 H 11.297737 11.233470 4.664450 12.667610 12.613053 48 H 9.800013 8.865644 4.639306 11.037833 10.200689 21 22 23 24 25 21 C 0.000000 22 C 6.941458 0.000000 23 C 5.117798 8.896656 0.000000 24 C 7.827871 2.545141 9.846325 0.000000 25 C 2.097106 7.725029 5.707394 7.943722 0.000000 26 C 8.892877 3.037445 11.153944 1.406959 9.080260 27 C 7.954745 3.785770 9.803379 1.406284 7.711111 28 C 9.915692 4.423466 12.259314 2.431995 9.886267 29 C 9.080804 4.970462 11.039345 2.432055 8.640377 30 C 10.007714 5.234936 12.215100 2.813156 9.692163 31 C 11.226139 6.643185 13.487170 4.245083 10.757303 32 H 4.985109 4.228265 4.857020 5.705272 6.081467 33 H 3.210368 3.877076 6.151376 4.660720 3.883192 34 H 2.657010 4.666370 5.121018 6.071850 4.151893 35 H 6.447403 4.887968 5.750603 4.935934 6.576737 36 H 6.200774 5.794588 4.342728 6.428188 6.647242 37 H 7.049911 4.630434 5.957355 5.385541 7.643914 38 H 3.704863 5.716116 5.161214 5.636273 3.175164 39 H 4.721368 7.338113 3.377172 7.474732 4.342112 40 H 5.092209 8.548362 2.165038 10.015144 6.396685 41 H 5.818281 9.486867 2.146670 9.891474 5.619535 42 H 1.080723 7.012922 5.197721 8.222618 3.155932 43 H 7.688098 1.079829 9.869786 2.952349 8.538867 44 H 3.141724 8.541673 6.310297 8.503825 1.081091 45 H 9.071909 2.740727 11.400187 2.167153 9.486551 46 H 7.333416 4.050944 8.897878 2.149749 6.982600 47 H 10.779009 5.082655 13.250234 3.414307 10.809578 48 H 9.383097 5.911224 11.188270 3.414473 8.711870 26 27 28 29 30 26 C 0.000000 27 C 2.418734 0.000000 28 C 1.387740 2.794128 0.000000 29 C 2.793865 1.388777 2.430675 0.000000 30 C 2.418801 2.418896 1.406373 1.405238 0.000000 31 C 3.727746 3.728929 2.459494 2.459947 1.431928 32 H 6.830646 6.159282 8.100835 7.541380 8.419456 33 H 5.759211 4.945513 6.853835 6.183563 7.043866 34 H 7.115506 6.510437 8.328399 7.816347 8.645666 35 H 6.269285 4.739612 7.215837 5.928805 7.076729 36 H 7.719356 6.409659 8.785003 7.654349 8.763946 37 H 6.538103 5.598661 7.645036 6.855246 7.790666 38 H 6.973264 5.267282 7.820886 6.339854 7.551657 39 H 8.868418 7.071771 9.755006 8.148191 9.441160 40 H 11.189535 10.271785 12.427279 11.604619 12.625409 41 H 11.276716 9.543860 12.212838 10.626061 11.923517 42 H 9.220000 8.512006 10.324005 9.695058 10.547451 43 H 2.928401 4.328941 4.267089 5.331920 5.313546 44 H 9.637674 8.120119 10.330151 8.924780 10.008651 45 H 1.084488 3.408215 2.132522 3.878244 3.394412 46 H 3.397400 1.083295 3.877372 2.148458 3.403347 47 H 2.148855 3.878510 1.084390 3.413109 2.161343 48 H 3.878343 2.149995 3.413198 1.084483 2.160108 31 32 33 34 35 31 C 0.000000 32 H 9.822707 0.000000 33 H 8.360319 3.259913 0.000000 34 H 10.005470 2.625901 1.778495 0.000000 35 H 8.322328 3.063888 4.282481 4.770072 0.000000 36 H 10.047950 2.501485 4.734640 4.551657 1.775614 37 H 9.105719 2.480090 4.868064 4.901680 1.773889 38 H 8.716303 4.050201 2.611004 3.474089 3.505326 39 H 10.590673 4.329497 4.554315 4.595575 3.565567 40 H 13.984698 4.507242 6.161587 4.659940 6.460184 41 H 13.070352 5.816547 6.625614 6.129895 5.577471 42 H 11.812735 4.947394 3.594567 2.558332 6.878535 43 H 6.651352 5.161829 4.725204 5.456147 5.940835 44 H 10.974560 7.015030 4.778719 5.204343 7.177650 45 H 4.590050 6.863662 5.967828 7.143422 6.728678 46 H 4.605559 5.592862 4.454409 6.000131 3.890237 47 H 2.680986 8.978334 7.743378 9.170025 8.232317 48 H 2.681755 8.068457 6.667341 8.331839 6.147497 36 37 38 39 40 36 H 0.000000 37 H 1.771777 0.000000 38 H 4.014114 4.837386 0.000000 39 H 3.188002 4.729558 2.444256 0.000000 40 H 4.958334 6.158698 6.088597 4.956857 0.000000 41 H 4.542174 6.308560 4.804925 2.500504 4.303932 42 H 6.459728 7.224050 4.532524 5.378024 4.721734 43 H 6.826113 5.585418 6.715696 8.400898 9.390571 44 H 7.338836 8.394756 3.702451 4.739343 7.222853 45 H 8.024098 6.741920 7.505339 9.374416 11.229842 46 H 5.586208 4.995000 4.352208 6.054040 9.516592 47 H 9.767608 8.554753 8.852553 10.812462 13.330073 48 H 7.903681 7.273177 6.416946 8.118443 11.943145 41 42 43 44 45 41 H 0.000000 42 H 6.263605 0.000000 43 H 10.533623 7.688729 0.000000 44 H 5.906293 4.171569 9.356761 0.000000 45 H 11.715169 9.276922 2.267542 10.126477 0.000000 46 H 8.526175 7.955034 4.800612 7.367755 4.301624 47 H 13.263566 11.140258 4.715852 11.259963 2.454834 48 H 10.567654 10.087408 6.352820 8.875871 4.962698 46 47 48 46 H 0.000000 47 H 4.961759 0.000000 48 H 2.480140 4.308934 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691359 0.0622464 0.0590115 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.5663923357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.000910 -0.000791 -0.002056 Rot= 1.000000 -0.000020 0.000060 -0.000057 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3161. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1634 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2970. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1634 726. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967362 A.U. after 9 cycles NFock= 9 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 0.000002047 0.000004231 -0.000066412 2 9 0.000005135 0.000013582 0.000047386 3 9 0.000100655 0.000029250 0.000029913 4 8 -0.000041910 0.000152431 0.000017307 5 7 0.000024556 -0.000091826 0.000116470 6 7 -0.000077641 -0.000097546 0.000115733 7 7 -0.000290534 0.000051121 -0.000029197 8 7 0.000323064 -0.000283110 -0.000095730 9 7 -0.000034194 -0.000025507 0.000013959 10 6 0.000034105 0.000055584 -0.000022039 11 6 0.000018046 -0.000083165 0.000006667 12 6 0.000019914 0.000052028 0.000090879 13 6 -0.000037066 -0.000009769 -0.000041427 14 6 -0.000004126 -0.000103293 -0.000079950 15 6 -0.000066689 0.000074531 0.000016432 16 6 -0.000070831 -0.000011833 -0.000006790 17 6 -0.000056113 0.000041174 -0.000040240 18 6 -0.000010294 0.000004460 0.000084379 19 6 0.000090991 0.000014297 0.000068837 20 6 0.000032202 -0.000003114 0.000030354 21 6 -0.000149341 -0.000162714 0.000283133 22 6 0.000104833 0.000014712 -0.000008659 23 6 -0.000132538 -0.000033721 -0.000095313 24 6 0.000087994 -0.000032682 0.000069342 25 6 0.000118427 0.000417203 -0.000312717 26 6 0.000045230 0.000025713 -0.000006897 27 6 0.000036194 0.000071594 -0.000200678 28 6 -0.000075279 -0.000048197 0.000078897 29 6 -0.000051544 -0.000026064 0.000042451 30 6 0.000002277 0.000009566 -0.000069326 31 6 0.000005897 0.000036579 -0.000000591 32 1 0.000033842 -0.000000211 -0.000002375 33 1 0.000007391 0.000006009 0.000021159 34 1 -0.000030501 -0.000018226 -0.000022412 35 1 -0.000007777 0.000005823 0.000027150 36 1 0.000034995 -0.000023071 0.000000290 37 1 -0.000009655 0.000004301 -0.000015663 38 1 -0.000028880 -0.000011781 -0.000067175 39 1 0.000014863 0.000017751 0.000024622 40 1 -0.000014760 -0.000006715 0.000000566 41 1 -0.000017653 0.000000869 -0.000013164 42 1 -0.000014485 -0.000052087 0.000017315 43 1 0.000044932 -0.000011520 -0.000000937 44 1 0.000006442 0.000020774 -0.000041618 45 1 -0.000006375 -0.000001951 0.000029655 46 1 0.000029086 0.000005839 0.000019596 47 1 0.000012074 -0.000005087 0.000020439 48 1 -0.000007005 0.000013767 -0.000033623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417203 RMS 0.000084792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396417 RMS 0.000061812 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= -9.91D-06 DEPred=-1.16D-05 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 5.7238D-01 1.2428D-01 Trust test= 8.52D-01 RLast= 4.14D-02 DXMaxT set to 3.40D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00242 0.00353 0.00613 0.00693 0.00739 Eigenvalues --- 0.00945 0.01090 0.01168 0.01449 0.01568 Eigenvalues --- 0.01589 0.01652 0.01658 0.01690 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 0.02447 Eigenvalues --- 0.02497 0.02600 0.02906 0.03777 0.04748 Eigenvalues --- 0.04887 0.05099 0.05470 0.05514 0.05603 Eigenvalues --- 0.05791 0.06572 0.07572 0.09324 0.12845 Eigenvalues --- 0.14393 0.15950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16041 0.16161 0.16998 Eigenvalues --- 0.17336 0.18946 0.19041 0.21840 0.22244 Eigenvalues --- 0.22521 0.22847 0.23160 0.23565 0.23725 Eigenvalues --- 0.24104 0.24459 0.24648 0.24840 0.24972 Eigenvalues --- 0.24992 0.25000 0.25000 0.25042 0.25213 Eigenvalues --- 0.25556 0.26841 0.27656 0.28372 0.28720 Eigenvalues --- 0.29851 0.31027 0.31854 0.32913 0.34419 Eigenvalues --- 0.34490 0.34536 0.34627 0.34822 0.35051 Eigenvalues --- 0.35288 0.35348 0.35430 0.35438 0.35529 Eigenvalues --- 0.35598 0.35617 0.35648 0.35863 0.35967 Eigenvalues --- 0.36087 0.38322 0.40575 0.41119 0.41773 Eigenvalues --- 0.42345 0.42388 0.43048 0.44652 0.45170 Eigenvalues --- 0.45739 0.46104 0.46518 0.46742 0.46936 Eigenvalues --- 0.47057 0.47558 0.47770 0.48430 0.50840 Eigenvalues --- 0.51460 0.52222 0.53668 0.54491 0.59054 Eigenvalues --- 0.60824 0.64395 1.25104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.56361724D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85327 0.24156 0.01249 -0.08630 0.00606 RFO-DIIS coefs: -0.02708 Iteration 1 RMS(Cart)= 0.00470381 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 -0.00015 0.00010 -0.00006 3.33997 R2 3.25896 0.00007 -0.00018 0.00040 0.00022 3.25918 R3 2.57424 0.00004 -0.00012 0.00020 0.00008 2.57432 R4 2.54844 -0.00011 0.00022 -0.00039 -0.00017 2.54827 R5 2.67375 0.00005 0.00014 -0.00012 0.00003 2.67378 R6 1.84861 -0.00000 -0.00000 0.00003 0.00003 1.84864 R7 2.57468 0.00026 -0.00010 0.00042 0.00032 2.57500 R8 2.75528 -0.00007 0.00003 -0.00006 -0.00003 2.75525 R9 2.54668 -0.00009 -0.00007 -0.00002 -0.00009 2.54659 R10 2.45533 -0.00006 0.00015 -0.00026 -0.00010 2.45522 R11 2.61677 0.00008 0.00002 -0.00002 0.00001 2.61678 R12 2.50799 -0.00008 -0.00001 -0.00003 -0.00005 2.50794 R13 2.50811 0.00011 0.00008 -0.00002 0.00006 2.50817 R14 2.56783 0.00005 0.00007 -0.00011 -0.00004 2.56779 R15 2.20016 -0.00004 0.00004 -0.00010 -0.00006 2.20010 R16 2.97070 0.00023 -0.00031 0.00082 0.00051 2.97121 R17 2.93943 -0.00003 -0.00015 0.00011 -0.00004 2.93939 R18 2.91461 0.00007 0.00008 -0.00006 0.00002 2.91463 R19 2.90960 0.00012 0.00003 0.00017 0.00019 2.90979 R20 2.85774 0.00009 -0.00003 0.00019 0.00016 2.85790 R21 2.06606 -0.00002 -0.00004 0.00009 0.00005 2.06611 R22 2.06325 0.00001 0.00002 -0.00000 0.00002 2.06327 R23 2.05822 -0.00000 -0.00004 0.00009 0.00005 2.05827 R24 2.64230 0.00004 0.00007 -0.00005 0.00003 2.64233 R25 2.64661 0.00002 0.00002 -0.00007 -0.00005 2.64656 R26 2.06099 -0.00002 0.00006 -0.00014 -0.00008 2.06092 R27 2.06489 -0.00003 -0.00005 0.00004 -0.00001 2.06488 R28 2.06606 -0.00001 -0.00001 0.00001 0.00000 2.06606 R29 2.62248 -0.00005 0.00003 -0.00009 -0.00006 2.62242 R30 2.63584 -0.00001 0.00003 -0.00001 0.00002 2.63586 R31 2.04676 -0.00000 -0.00002 0.00003 0.00001 2.04678 R32 2.59814 -0.00007 0.00004 -0.00010 -0.00007 2.59807 R33 2.78591 0.00005 -0.00003 0.00011 0.00008 2.78599 R34 2.62598 0.00006 -0.00006 0.00013 0.00008 2.62606 R35 2.04651 0.00001 -0.00000 0.00001 0.00001 2.04652 R36 2.62434 0.00000 -0.00003 0.00001 -0.00002 2.62432 R37 2.04806 0.00002 -0.00001 0.00003 0.00002 2.04808 R38 2.04227 0.00004 -0.00004 0.00013 0.00009 2.04236 R39 2.04058 0.00003 -0.00001 0.00005 0.00004 2.04062 R40 2.65877 -0.00001 0.00008 -0.00017 -0.00008 2.65868 R41 2.65749 0.00015 -0.00001 0.00011 0.00010 2.65759 R42 2.04297 0.00005 -0.00003 0.00012 0.00009 2.04305 R43 2.62245 -0.00009 0.00002 -0.00012 -0.00010 2.62235 R44 2.04939 0.00003 -0.00006 0.00015 0.00009 2.04948 R45 2.62441 -0.00008 0.00001 -0.00006 -0.00005 2.62436 R46 2.04713 -0.00004 -0.00001 -0.00002 -0.00002 2.04711 R47 2.65766 0.00009 0.00002 0.00002 0.00005 2.65770 R48 2.04920 0.00002 -0.00002 0.00007 0.00005 2.04925 R49 2.65552 0.00001 0.00003 -0.00007 -0.00004 2.65548 R50 2.04938 0.00004 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Maximum Force 0.000396 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.021752 0.000006 NO RMS Displacement 0.004704 0.000004 NO Predicted change in Energy=-2.277350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758873 -1.785266 2.575993 2 9 0 -3.573390 -1.116260 1.753483 3 9 0 -7.052457 -1.124927 -1.402383 4 8 0 -0.882076 0.259434 -1.289615 5 7 0 -2.109829 2.064942 0.698410 6 7 0 1.548824 -1.025702 0.245190 7 7 0 -1.787100 2.767414 -0.423709 8 7 0 -3.441037 3.814921 0.711151 9 7 0 8.656116 1.022467 -1.648479 10 6 0 -1.570569 -0.222372 -0.151288 11 6 0 -0.894533 -1.581155 0.259566 12 6 0 -1.431284 0.810904 1.003007 13 6 0 -3.057391 -0.468490 -0.479376 14 6 0 -0.816471 -2.553071 -0.932178 15 6 0 0.477064 -1.407541 0.872546 16 6 0 -3.985682 -0.899504 0.473320 17 6 0 -3.548727 -0.272467 -1.776126 18 6 0 2.662213 -0.996290 1.067991 19 6 0 -5.326628 -1.127335 0.198123 20 6 0 -4.887104 -0.487633 -2.104788 21 6 0 -3.097186 2.705984 1.354316 22 6 0 2.421341 -1.376509 2.367067 23 6 0 -5.754270 -0.911619 -1.106374 24 6 0 3.956171 -0.572196 0.502896 25 6 0 -2.616213 3.802231 -0.368612 26 6 0 5.144503 -0.620468 1.254525 27 6 0 4.016497 -0.104124 -0.821889 28 6 0 6.352454 -0.211539 0.707433 29 6 0 5.220030 0.306668 -1.379907 30 6 0 6.399594 0.256924 -0.617811 31 6 0 7.643944 0.679331 -1.186717 32 1 0 -1.537171 -2.020019 1.027550 33 1 0 -0.371036 1.023440 1.154039 34 1 0 -1.856763 0.428058 1.929685 35 1 0 -0.164215 -2.150956 -1.708226 36 1 0 -1.808290 -2.722997 -1.358076 37 1 0 -0.415204 -3.515174 -0.602516 38 1 0 -1.061317 1.218626 -1.358945 39 1 0 -2.851298 0.050395 -2.539328 40 1 0 -6.006451 -1.459390 0.972984 41 1 0 -5.255284 -0.332494 -3.112255 42 1 0 -3.520496 2.339802 2.278861 43 1 0 3.110031 -1.434184 3.196798 44 1 0 -2.618105 4.568809 -1.130987 45 1 0 5.132197 -0.986109 2.275495 46 1 0 3.104275 -0.066299 -1.404917 47 1 0 7.261540 -0.254602 1.297064 48 1 0 5.253504 0.667156 -2.402211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.460112 0.000000 3 F 8.790927 4.697177 0.000000 4 O 4.670807 4.289074 6.324774 0.000000 5 N 5.155469 3.657217 6.246452 2.952877 0.000000 6 N 2.575578 5.340433 8.758217 3.149043 4.810740 7 N 6.017232 4.797282 6.620581 2.803360 1.362634 8 N 7.244237 5.041877 6.473907 4.815894 2.198796 9 N 9.385945 12.872775 15.856580 9.575391 11.067981 10 C 3.912416 2.904906 5.694817 1.414903 2.498918 11 C 2.853287 3.102289 6.394548 2.405803 3.868275 12 C 3.743150 2.977549 6.413339 2.421129 1.458016 13 C 5.062909 2.381496 4.152518 2.432767 2.950140 14 C 3.921542 4.108260 6.414687 2.835886 5.065336 15 C 1.767435 4.155367 7.870759 3.049755 4.333644 16 C 5.264656 1.362272 3.601970 3.752792 3.515314 17 C 6.307528 3.629151 3.625258 2.762361 3.695570 18 C 2.553283 6.274316 10.024675 4.438146 5.681559 19 C 6.566617 2.343738 2.353744 4.887794 4.559464 20 C 7.447860 4.123988 2.363952 4.154860 4.699661 21 C 6.044255 3.872423 6.157876 4.228793 1.347599 22 C 1.724684 6.031668 10.199259 5.192321 5.929545 23 C 7.532869 3.602346 1.348485 5.014301 5.039753 24 C 3.998998 7.652076 11.185950 5.226217 6.617331 25 C 7.161147 5.441602 6.710129 4.050542 2.100747 26 C 4.726181 8.746224 12.493177 6.600495 7.755387 27 C 4.998395 8.078573 11.131071 4.934264 6.674431 28 C 6.103792 10.021733 13.600633 7.519870 8.763143 29 C 6.318802 9.442834 12.355723 6.102957 7.819064 30 C 6.796224 10.342587 13.545580 7.312595 8.798389 31 C 8.224137 11.734458 14.808310 8.536974 10.030439 32 H 2.779317 2.343063 6.092958 3.315767 4.138015 33 H 3.344768 3.897784 7.469414 2.610807 2.077432 34 H 3.486842 2.315767 6.364721 3.367840 2.063848 35 H 4.397767 4.967545 6.970951 2.549615 5.229829 36 H 4.790257 3.921605 5.482433 3.123692 5.219619 37 H 3.804466 4.612989 7.099732 3.864937 5.975103 38 H 5.274485 4.631351 6.433341 0.978256 2.459337 39 H 6.524530 4.506743 4.508188 2.341648 3.884730 40 H 6.960276 2.578119 2.616937 5.859430 5.261175 41 H 8.404569 5.207538 2.604120 4.774656 5.492063 42 H 5.951257 3.496167 6.166900 4.901348 2.136201 43 H 2.456950 6.844878 11.159044 6.239644 6.762600 44 H 8.094439 6.446142 7.221894 4.648621 3.142354 45 H 4.455886 8.722196 12.728388 7.101611 8.015176 46 H 4.929848 7.461174 10.211753 4.001299 6.012741 47 H 6.801710 10.878717 14.592291 8.560001 9.672705 48 H 7.141329 9.917884 12.475892 6.248956 8.110877 6 7 8 9 10 6 N 0.000000 7 N 5.095443 0.000000 8 N 6.967600 2.262893 0.000000 9 N 7.635089 10.658596 12.637514 0.000000 10 C 3.245481 3.009969 4.532349 10.410394 0.000000 11 C 2.505739 4.491502 5.983833 10.081387 1.572297 12 C 3.581683 2.447458 3.626072 10.432199 1.555460 13 C 4.696029 3.476752 4.462303 11.865749 1.542353 14 C 3.051831 5.432146 7.080974 10.150244 2.571111 15 C 1.299248 4.923105 6.530824 8.897045 2.577918 16 C 5.540642 4.368604 4.751737 12.961908 2.584843 17 C 5.535169 3.764735 4.785905 12.274010 2.560413 18 C 1.384739 6.015565 7.779765 6.883419 4.472364 19 C 6.876364 5.299433 5.314559 14.267050 3.879307 20 C 6.872632 4.799102 5.341591 13.634787 3.858229 21 C 6.061439 2.209405 1.327266 12.247086 3.629417 22 C 2.320929 6.532343 8.003779 7.794364 4.858960 23 C 7.427982 5.453416 5.567282 14.549700 4.346332 24 C 2.463210 6.707962 8.602839 5.409330 5.576306 25 C 6.405717 1.327144 1.358818 11.680349 4.163896 26 C 3.756579 7.895654 9.678814 4.843356 6.872190 27 C 2.842072 6.487374 8.562940 4.845464 5.628410 28 C 4.894016 8.741052 10.588903 3.518516 7.969430 29 C 4.230119 7.487954 9.575722 3.520111 6.921100 30 C 5.091157 8.565174 10.548152 2.596194 7.998180 31 C 6.489067 9.689524 11.675214 1.164242 9.316246 32 H 3.335284 5.008804 6.145838 10.969091 2.149955 33 H 2.951415 2.745172 4.172939 9.452174 2.166749 34 H 4.068042 3.319021 3.932631 11.121026 2.198958 35 H 2.831348 5.336113 7.223755 9.374029 2.849794 36 H 4.089191 5.569389 7.049250 11.118301 2.786750 37 H 3.282298 6.433116 8.038139 10.196718 3.518668 38 H 3.797775 1.949403 4.085231 9.723724 1.947883 39 H 5.317198 3.604241 5.008499 11.582707 2.723491 40 H 7.602627 6.133476 5.870967 15.100415 4.740384 41 H 7.618979 5.372709 5.925451 14.053668 4.728274 42 H 6.415639 3.239042 2.154067 12.861930 4.033927 43 H 3.363958 7.398877 8.754886 7.763434 5.881002 44 H 7.110253 2.106142 2.153842 11.830148 5.001255 45 H 4.118771 8.321738 9.949744 5.643576 7.169355 46 H 2.462262 5.737443 7.898273 5.662833 4.842532 47 H 5.859706 9.693891 11.465141 3.500282 8.950134 48 H 4.857896 7.608920 9.756869 3.503159 7.240572 11 12 13 14 15 11 C 0.000000 12 C 2.561788 0.000000 13 C 2.542049 2.545295 0.000000 14 C 1.539794 3.929283 3.093902 0.000000 15 C 1.512337 2.929217 3.898958 2.498499 0.000000 16 C 3.172624 3.119457 1.398259 3.841042 4.509277 17 C 3.591859 3.657982 1.400499 3.657680 4.950842 18 C 3.694058 4.475142 5.948679 4.304124 2.232086 19 C 4.455693 4.424738 2.458154 4.863314 5.849461 20 C 4.767241 4.825689 2.447485 4.712865 6.203631 21 C 4.942644 2.547543 3.666237 6.171497 5.470690 22 C 3.934268 4.635532 6.240452 4.769983 2.452503 23 C 5.092260 5.109284 2.804041 5.206396 6.556796 24 C 4.960498 5.584599 7.082772 5.362967 3.597031 25 C 5.686795 3.497632 4.294876 6.629219 6.184704 26 C 6.195387 6.734469 8.384544 6.637005 4.748725 27 C 5.241124 5.817718 7.091541 5.419140 4.134924 28 C 7.388860 7.856166 9.487872 7.717809 5.998158 29 C 6.606030 7.083256 8.362268 6.694618 5.523386 30 C 7.573151 8.016022 9.485776 7.750258 6.329927 31 C 8.950258 9.336593 10.785935 9.060454 7.743370 32 H 1.093337 2.833009 2.643697 2.155014 2.110994 33 H 2.803221 1.091837 3.479999 4.164389 2.590015 34 H 2.784264 1.089191 2.837055 4.261408 3.151780 35 H 2.174912 4.210566 3.565282 1.090590 2.761211 36 H 2.180715 4.266767 2.723081 1.092689 3.453830 37 H 2.171030 4.724942 4.034675 1.093314 2.722878 38 H 3.238236 2.425269 2.757591 3.803653 3.773979 39 H 3.784798 3.891394 2.134272 3.674437 4.984421 40 H 5.162896 5.107571 3.433393 5.635749 6.484499 41 H 5.651944 5.732862 3.432387 5.420955 7.063580 42 H 5.132946 2.886197 3.963437 6.446915 5.656923 43 H 4.968447 5.520569 7.244578 5.806700 3.512175 44 H 6.536543 4.481553 5.098229 7.348917 7.022177 45 H 6.382752 6.922989 8.656015 6.937664 4.880179 46 H 4.588655 5.209499 6.243757 4.666879 3.726661 47 H 8.328125 8.762817 10.472908 8.689461 6.894824 48 H 7.066704 7.503503 8.605693 7.026767 6.151648 16 17 18 19 20 16 C 0.000000 17 C 2.375734 0.000000 18 C 6.675141 6.869403 0.000000 19 C 1.387724 2.790948 8.037128 0.000000 20 C 2.762036 1.394836 8.204721 2.430185 0.000000 21 C 3.816428 4.344505 6.852700 4.582742 5.036705 22 C 6.698041 7.350283 1.374839 8.049685 8.613998 23 C 2.371389 2.391966 8.693228 1.389649 1.388731 24 C 7.948649 7.849030 1.474284 9.304376 9.220124 25 C 4.968965 4.410651 7.276772 5.654039 5.155016 26 C 9.167793 9.212937 2.517499 10.536484 10.579970 27 C 8.145247 7.627025 2.490319 9.454172 9.003722 28 C 10.363646 10.208093 3.789949 11.725998 11.589326 29 C 9.467546 8.796788 3.772577 10.760044 10.164178 30 C 10.506277 10.029509 4.287248 11.835802 11.408550 31 C 11.853128 11.248520 5.719183 13.168810 12.618709 32 H 2.749168 3.867931 4.322556 3.980554 4.835473 33 H 4.150512 4.512533 3.645177 5.486118 5.770456 34 H 2.900985 4.133584 4.815852 4.178219 5.128200 35 H 4.574810 3.871466 4.126661 5.597542 5.022906 36 H 3.379374 3.034630 5.371473 4.164924 3.877309 37 H 4.554939 4.659557 4.313452 5.519501 5.605419 38 H 4.049145 2.929950 4.965939 5.110858 4.254908 39 H 3.356365 1.083109 6.671365 3.874009 2.150071 40 H 2.155607 3.873861 8.681545 1.082972 3.416128 41 H 3.845742 2.168220 8.977852 3.405211 1.083795 42 H 3.737576 4.823657 7.128927 4.428613 5.392438 43 H 7.619209 8.391580 2.219034 8.958985 9.641418 44 H 5.860590 4.971943 7.980450 6.445826 5.627099 45 H 9.294679 9.606423 2.749362 10.664073 10.946312 46 H 7.381700 6.666538 2.678726 8.647292 8.033024 47 H 11.295771 11.238624 4.664373 12.666148 12.618100 48 H 9.802329 8.874353 4.639411 11.041790 10.210481 21 22 23 24 25 21 C 0.000000 22 C 6.938772 0.000000 23 C 5.118803 8.895028 0.000000 24 C 7.824399 2.545143 9.848737 0.000000 25 C 2.097993 7.725299 5.710699 7.943007 0.000000 26 C 8.888233 3.037261 11.155352 1.406915 9.078742 27 C 7.952174 3.785885 9.808204 1.406338 7.710896 28 C 9.910908 4.423255 12.261842 2.431888 9.884595 29 C 9.077928 4.970469 11.045103 2.432014 8.639929 30 C 10.003801 5.234892 12.219681 2.813138 9.691031 31 C 11.222123 6.643149 13.492580 4.245089 10.756050 32 H 4.987537 4.228266 4.854492 5.705109 6.083765 33 H 3.209823 3.876669 6.150863 4.657764 3.883422 34 H 2.656811 4.663683 5.118882 6.068479 4.152587 35 H 6.447585 4.888035 5.757334 4.935497 6.576268 36 H 6.204205 5.794782 4.349161 6.427922 6.649088 37 H 7.051598 4.630151 5.961375 5.384420 7.644840 38 H 3.703887 5.722482 5.159994 5.643464 3.173874 39 H 4.719436 7.342308 3.377288 7.482271 4.340916 40 H 5.095054 8.542717 2.165035 10.013088 6.401425 41 H 5.817215 9.489125 2.146609 9.898367 5.620340 42 H 1.080770 7.008864 5.198202 8.217927 3.156825 43 H 7.685394 1.079849 9.867431 2.952301 8.539442 44 H 3.142668 8.542786 6.314367 8.504152 1.081138 45 H 9.066581 2.740354 11.399901 2.167134 9.484586 46 H 7.331919 4.051038 8.903792 2.149746 6.983082 47 H 10.773651 5.082430 13.252150 3.414239 10.807514 48 H 9.380956 5.911321 11.195660 3.414485 8.711869 26 27 28 29 30 26 C 0.000000 27 C 2.418782 0.000000 28 C 1.387688 2.794112 0.000000 29 C 2.793836 1.388750 2.430620 0.000000 30 C 2.418825 2.418917 1.406397 1.405218 0.000000 31 C 3.727780 3.728978 2.459553 2.459991 1.431952 32 H 6.830449 6.159083 8.100572 7.541160 8.419260 33 H 5.756189 4.942281 6.850544 6.180183 7.040486 34 H 7.111468 6.507654 8.324316 7.813395 8.642133 35 H 6.269193 4.738508 7.215519 5.927715 7.076050 36 H 7.719304 6.408910 8.784730 7.653537 8.763406 37 H 6.537451 5.596727 7.644028 6.853224 7.789123 38 H 6.980308 5.274684 7.828109 6.347238 7.559058 39 H 8.875597 7.080966 9.763151 8.158203 9.450603 40 H 11.186010 10.272185 12.424579 11.605556 12.624829 41 H 11.283052 9.553211 12.220647 10.636811 11.933392 42 H 9.213830 8.508448 10.317648 9.691079 10.542166 43 H 2.928077 4.329040 4.266744 5.331875 5.313409 44 H 9.637290 8.120948 10.329688 8.925479 10.008727 45 H 1.084538 3.408295 2.132558 3.878267 3.394502 46 H 3.397391 1.083282 3.877342 2.148523 3.403401 47 H 2.148839 3.878519 1.084415 3.413057 2.161332 48 H 3.878347 2.149994 3.413163 1.084516 2.160069 31 32 33 34 35 31 C 0.000000 32 H 9.822543 0.000000 33 H 8.356881 3.261673 0.000000 34 H 10.001927 2.628511 1.778620 0.000000 35 H 8.321649 3.063760 4.279267 4.769742 0.000000 36 H 10.047384 2.501779 4.734153 4.554215 1.775618 37 H 9.104121 2.480205 4.866873 4.902981 1.773889 38 H 8.723650 4.051002 2.613364 3.474597 3.504408 39 H 10.600718 4.328528 4.554061 4.593888 3.571707 40 H 13.984695 4.504635 6.160772 4.658073 6.465205 41 H 13.081344 5.814643 6.625382 6.127768 5.585435 42 H 11.807290 4.950493 3.594041 2.558259 6.879563 43 H 6.651204 5.161911 4.725527 5.453674 5.940851 44 H 10.974552 7.017146 4.779153 5.205110 7.177048 45 H 4.590149 6.863441 5.965026 7.138979 6.728959 46 H 4.605667 5.592579 4.451244 5.997988 3.888549 47 H 2.680976 8.978121 7.740159 9.165679 8.232239 48 H 2.681749 8.068298 6.664030 8.329369 6.146140 36 37 38 39 40 36 H 0.000000 37 H 1.771752 0.000000 38 H 4.011777 4.837201 0.000000 39 H 3.189815 4.732766 2.441741 0.000000 40 H 4.965390 6.162020 6.088022 4.956892 0.000000 41 H 4.546802 6.313051 4.803064 2.500799 4.303872 42 H 6.464587 7.226750 4.531912 5.376259 4.724314 43 H 6.826258 5.585032 6.722525 8.405032 9.383828 44 H 7.340150 8.395406 3.701254 4.738551 7.228192 45 H 8.024337 6.741867 7.511966 9.380462 11.224527 46 H 5.585117 4.992526 4.359507 6.063774 9.518426 47 H 9.767525 8.554070 8.859725 10.820370 13.326519 48 H 7.902675 7.270834 6.424133 8.129391 11.945740 41 42 43 44 45 41 H 0.000000 42 H 6.262171 0.000000 43 H 10.535480 7.684364 0.000000 44 H 5.907868 4.172510 9.358268 0.000000 45 H 11.719847 9.269886 2.266876 10.125632 0.000000 46 H 8.536280 7.952806 4.800721 7.369186 4.301622 47 H 13.270984 11.133155 4.715445 11.259134 2.454899 48 H 10.580079 10.084307 6.352873 8.877001 4.962754 46 47 48 46 H 0.000000 47 H 4.961755 0.000000 48 H 2.480269 4.308884 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693004 0.0622453 0.0589889 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.4600052203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= -0.000144 -0.000353 0.000671 Rot= 1.000000 0.000043 -0.000020 0.000010 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= 42457932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1650 1450. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1650 1450. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967571 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 0.000004629 0.000006703 0.000005133 2 9 -0.000025485 -0.000000048 0.000021675 3 9 0.000042502 0.000004562 0.000007885 4 8 0.000042923 -0.000012063 0.000037594 5 7 -0.000073417 -0.000043816 -0.000145381 6 7 -0.000043195 0.000037783 0.000005283 7 7 0.000069527 0.000023314 0.000004525 8 7 0.000021073 -0.000022284 0.000048738 9 7 0.000016964 0.000031882 -0.000010198 10 6 -0.000002380 0.000057583 -0.000040948 11 6 0.000004134 -0.000052766 0.000041185 12 6 0.000043668 0.000028246 0.000047812 13 6 -0.000020139 -0.000023397 -0.000018656 14 6 0.000004119 -0.000022799 -0.000038711 15 6 -0.000013455 -0.000032622 -0.000000429 16 6 -0.000065894 -0.000004563 -0.000008954 17 6 -0.000038701 0.000003748 -0.000030900 18 6 0.000000622 -0.000040318 0.000026029 19 6 0.000067156 -0.000001793 0.000060340 20 6 0.000024746 0.000010978 0.000004530 21 6 -0.000004772 0.000073605 0.000103504 22 6 0.000024869 0.000008303 -0.000016891 23 6 -0.000062585 0.000003131 -0.000042772 24 6 0.000026157 -0.000007060 0.000038182 25 6 -0.000027580 -0.000054597 -0.000008183 26 6 0.000031119 -0.000001849 0.000035808 27 6 0.000031316 0.000038186 -0.000124243 28 6 0.000006630 -0.000023568 0.000066864 29 6 -0.000044545 0.000002373 -0.000022896 30 6 -0.000007713 0.000031732 -0.000036059 31 6 -0.000053791 -0.000062465 0.000029736 32 1 0.000041603 0.000029611 -0.000028732 33 1 -0.000005008 0.000015303 0.000024318 34 1 -0.000004955 0.000001014 -0.000028688 35 1 -0.000001864 -0.000006041 -0.000006405 36 1 0.000011828 0.000002410 0.000004841 37 1 -0.000013072 0.000012927 -0.000001418 38 1 -0.000013136 0.000011837 0.000012002 39 1 -0.000007957 -0.000002499 0.000004268 40 1 -0.000011561 -0.000005279 0.000002254 41 1 -0.000009772 0.000002443 -0.000011627 42 1 -0.000003343 -0.000014767 -0.000014676 43 1 0.000011193 -0.000008186 0.000000759 44 1 0.000005957 -0.000014060 0.000001846 45 1 0.000005473 0.000011050 -0.000004192 46 1 0.000031300 0.000007003 0.000006190 47 1 -0.000002916 -0.000005677 0.000015252 48 1 -0.000012271 0.000006789 -0.000015595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145381 RMS 0.000033512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108496 RMS 0.000022031 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= -2.10D-06 DEPred=-2.28D-06 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.7238D-01 4.3969D-02 Trust test= 9.20D-01 RLast= 1.47D-02 DXMaxT set to 3.40D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00370 0.00536 0.00631 0.00720 Eigenvalues --- 0.00939 0.01077 0.01173 0.01455 0.01537 Eigenvalues --- 0.01579 0.01654 0.01664 0.01732 0.01750 Eigenvalues --- 0.01903 0.02014 0.02020 0.02085 0.02091 Eigenvalues --- 0.02108 0.02118 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02189 0.02196 0.02227 Eigenvalues --- 0.02229 0.02239 0.02325 0.02433 0.02446 Eigenvalues --- 0.02497 0.02868 0.02952 0.03770 0.04788 Eigenvalues --- 0.04883 0.05121 0.05459 0.05517 0.05619 Eigenvalues --- 0.05796 0.06669 0.07530 0.09367 0.12862 Eigenvalues --- 0.14573 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16018 0.16068 0.16167 0.16999 Eigenvalues --- 0.17320 0.18655 0.19062 0.21866 0.22255 Eigenvalues --- 0.22515 0.22973 0.23162 0.23594 0.23936 Eigenvalues --- 0.24116 0.24351 0.24690 0.24906 0.24965 Eigenvalues --- 0.24999 0.25000 0.25018 0.25086 0.25524 Eigenvalues --- 0.26000 0.26772 0.27609 0.28125 0.28928 Eigenvalues --- 0.29911 0.31074 0.31836 0.32974 0.34419 Eigenvalues --- 0.34522 0.34597 0.34666 0.34790 0.35066 Eigenvalues --- 0.35237 0.35355 0.35430 0.35437 0.35534 Eigenvalues --- 0.35589 0.35623 0.35658 0.35870 0.36017 Eigenvalues --- 0.36027 0.38549 0.40674 0.41129 0.41773 Eigenvalues --- 0.42371 0.42430 0.43509 0.44697 0.45251 Eigenvalues --- 0.45734 0.46112 0.46528 0.46842 0.46930 Eigenvalues --- 0.47121 0.47564 0.47850 0.48425 0.50769 Eigenvalues --- 0.51531 0.52159 0.53661 0.54578 0.58848 Eigenvalues --- 0.61415 0.64648 1.25287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.01922978D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51385 -0.15495 -0.19059 -0.08164 -0.02041 RFO-DIIS coefs: -0.02627 -0.03998 Iteration 1 RMS(Cart)= 0.00193793 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33997 0.00001 -0.00044 0.00030 -0.00014 3.33983 R2 3.25918 0.00001 0.00003 0.00007 0.00010 3.25928 R3 2.57432 0.00001 -0.00010 0.00011 0.00002 2.57434 R4 2.54827 -0.00004 0.00016 -0.00024 -0.00008 2.54819 R5 2.67378 -0.00002 0.00021 -0.00022 -0.00001 2.67377 R6 1.84864 0.00001 0.00007 -0.00002 0.00005 1.84868 R7 2.57500 -0.00002 0.00012 -0.00008 0.00004 2.57504 R8 2.75525 -0.00003 0.00027 -0.00030 -0.00003 2.75523 R9 2.54659 0.00004 -0.00019 0.00020 0.00001 2.54660 R10 2.45522 0.00001 0.00009 -0.00007 0.00001 2.45524 R11 2.61678 0.00004 -0.00014 0.00015 0.00002 2.61679 R12 2.50794 -0.00002 0.00000 -0.00004 -0.00003 2.50790 R13 2.50817 -0.00005 0.00014 -0.00021 -0.00007 2.50810 R14 2.56779 0.00003 -0.00012 0.00012 0.00000 2.56780 R15 2.20010 0.00003 -0.00005 0.00003 -0.00001 2.20009 R16 2.97121 0.00006 -0.00017 0.00040 0.00023 2.97144 R17 2.93939 0.00001 -0.00009 0.00003 -0.00006 2.93934 R18 2.91463 0.00011 -0.00030 0.00061 0.00031 2.91493 R19 2.90979 0.00004 -0.00007 0.00022 0.00015 2.90994 R20 2.85790 0.00002 0.00008 0.00003 0.00011 2.85801 R21 2.06611 -0.00006 0.00011 -0.00020 -0.00008 2.06602 R22 2.06327 0.00000 0.00000 0.00002 0.00002 2.06329 R23 2.05827 -0.00002 0.00011 -0.00015 -0.00004 2.05823 R24 2.64233 0.00006 0.00002 0.00015 0.00017 2.64250 R25 2.64656 0.00004 -0.00020 0.00021 0.00001 2.64657 R26 2.06092 -0.00000 -0.00005 0.00001 -0.00003 2.06088 R27 2.06488 -0.00001 0.00006 -0.00009 -0.00003 2.06485 R28 2.06606 -0.00002 0.00004 -0.00007 -0.00003 2.06603 R29 2.62242 -0.00004 0.00004 -0.00013 -0.00009 2.62233 R30 2.63586 -0.00001 0.00012 -0.00010 0.00002 2.63588 R31 2.04678 -0.00001 0.00002 -0.00003 -0.00001 2.04677 R32 2.59807 -0.00002 0.00006 -0.00009 -0.00003 2.59804 R33 2.78599 0.00003 -0.00002 0.00013 0.00011 2.78611 R34 2.62606 0.00004 -0.00005 0.00014 0.00009 2.62615 R35 2.04652 0.00001 -0.00002 0.00005 0.00002 2.04654 R36 2.62432 0.00000 -0.00010 0.00006 -0.00004 2.62428 R37 2.04808 0.00001 -0.00004 0.00007 0.00003 2.04811 R38 2.04236 -0.00001 0.00005 -0.00004 0.00001 2.04237 R39 2.04062 0.00001 -0.00002 0.00004 0.00003 2.04064 R40 2.65868 0.00003 -0.00005 0.00007 0.00001 2.65870 R41 2.65759 0.00011 -0.00018 0.00038 0.00020 2.65779 R42 2.04305 -0.00001 0.00004 -0.00004 0.00000 2.04306 R43 2.62235 -0.00005 0.00001 -0.00013 -0.00012 2.62223 R44 2.04948 -0.00001 0.00006 -0.00003 0.00003 2.04951 R45 2.62436 -0.00006 0.00010 -0.00020 -0.00010 2.62426 R46 2.04711 -0.00003 0.00005 -0.00012 -0.00007 2.04704 R47 2.65770 0.00007 -0.00009 0.00021 0.00012 2.65783 R48 2.04925 0.00001 0.00001 0.00003 0.00003 2.04928 R49 2.65548 0.00003 -0.00008 0.00010 0.00002 2.65550 R50 2.04944 0.00002 -0.00001 0.00007 0.00006 2.04950 R51 2.70600 -0.00005 0.00012 -0.00019 -0.00006 2.70593 A1 1.55709 0.00001 0.00010 0.00000 0.00010 1.55719 A2 1.87732 -0.00003 -0.00006 -0.00016 -0.00022 1.87710 A3 2.10043 -0.00000 0.00034 -0.00023 0.00011 2.10054 A4 1.90616 0.00005 -0.00015 0.00034 0.00018 1.90634 A5 2.27633 -0.00005 -0.00016 -0.00009 -0.00025 2.27608 A6 1.96340 0.00001 0.00001 0.00010 0.00010 1.96350 A7 1.79243 -0.00005 0.00027 -0.00034 -0.00007 1.79236 A8 1.79261 0.00000 0.00021 0.00001 0.00022 1.79283 A9 1.87055 -0.00002 -0.00001 -0.00004 -0.00005 1.87050 A10 1.90419 -0.00002 0.00010 -0.00048 -0.00039 1.90381 A11 1.93080 0.00002 -0.00000 0.00017 0.00017 1.93097 A12 1.91948 0.00001 0.00036 -0.00025 0.00011 1.91960 A13 1.90940 0.00002 -0.00017 0.00033 0.00016 1.90956 A14 1.92856 -0.00001 -0.00026 0.00026 -0.00000 1.92856 A15 1.94447 -0.00000 -0.00017 0.00020 0.00003 1.94450 A16 1.97867 0.00000 0.00025 -0.00017 0.00008 1.97875 A17 1.85221 -0.00000 0.00017 -0.00020 -0.00003 1.85218 A18 1.91791 0.00000 0.00003 0.00003 0.00006 1.91797 A19 1.89662 0.00000 -0.00017 0.00021 0.00004 1.89665 A20 1.86968 -0.00000 -0.00012 -0.00008 -0.00020 1.86948 A21 1.95482 -0.00003 0.00022 -0.00043 -0.00021 1.95460 A22 1.88956 0.00000 0.00010 -0.00007 0.00003 1.88959 A23 1.87367 0.00001 -0.00026 0.00015 -0.00011 1.87356 A24 1.89538 0.00002 0.00007 0.00014 0.00021 1.89559 A25 1.94217 0.00000 -0.00018 0.00015 -0.00003 1.94214 A26 1.90717 -0.00001 0.00006 0.00006 0.00012 1.90729 A27 2.14628 0.00003 -0.00038 0.00035 -0.00003 2.14625 A28 2.10927 -0.00000 0.00022 -0.00015 0.00007 2.10933 A29 2.02762 -0.00003 0.00016 -0.00019 -0.00003 2.02759 A30 1.92659 0.00002 -0.00014 0.00012 -0.00001 1.92657 A31 1.93244 -0.00000 -0.00000 0.00001 0.00000 1.93244 A32 1.91844 -0.00001 0.00008 -0.00010 -0.00002 1.91842 A33 1.89953 -0.00000 -0.00001 0.00003 0.00002 1.89956 A34 1.89602 0.00000 0.00003 0.00003 0.00006 1.89607 A35 1.89001 0.00000 0.00005 -0.00009 -0.00004 1.88996 A36 1.97867 -0.00002 0.00001 -0.00011 -0.00010 1.97857 A37 2.10682 0.00003 0.00007 0.00012 0.00019 2.10701 A38 2.19712 -0.00001 -0.00009 0.00001 -0.00008 2.19703 A39 2.08105 0.00003 -0.00012 0.00022 0.00010 2.08115 A40 2.04057 -0.00004 0.00023 -0.00031 -0.00008 2.04048 A41 2.16157 0.00001 -0.00011 0.00010 -0.00002 2.16155 A42 2.13319 0.00001 -0.00008 0.00011 0.00003 2.13322 A43 2.05812 -0.00000 0.00007 -0.00013 -0.00006 2.05806 A44 2.09186 -0.00001 0.00001 0.00002 0.00003 2.09189 A45 1.99842 -0.00000 0.00000 -0.00002 -0.00001 1.99840 A46 2.07608 0.00006 -0.00012 0.00030 0.00017 2.07625 A47 2.20869 -0.00005 0.00012 -0.00028 -0.00016 2.20853 A48 2.04658 0.00000 -0.00003 0.00005 0.00002 2.04659 A49 2.11184 0.00001 0.00000 0.00006 0.00006 2.11189 A50 2.12477 -0.00001 0.00003 -0.00011 -0.00007 2.12470 A51 2.06786 -0.00000 -0.00003 0.00003 -0.00001 2.06785 A52 2.12106 0.00001 -0.00005 0.00009 0.00004 2.12110 A53 2.09426 -0.00000 0.00008 -0.00011 -0.00003 2.09423 A54 1.92986 -0.00003 -0.00002 -0.00023 -0.00025 1.92962 A55 2.14381 0.00001 0.00011 0.00000 0.00011 2.14392 A56 2.20949 0.00002 -0.00009 0.00023 0.00014 2.20963 A57 1.92718 -0.00000 -0.00012 0.00003 -0.00009 1.92709 A58 2.10484 0.00000 0.00004 0.00006 0.00010 2.10494 A59 2.25115 -0.00000 0.00008 -0.00009 -0.00001 2.25114 A60 2.06890 0.00000 -0.00010 0.00007 -0.00003 2.06887 A61 2.08474 -0.00000 -0.00000 0.00002 0.00002 2.08476 A62 2.12954 0.00000 0.00010 -0.00009 0.00001 2.12955 A63 2.12549 -0.00007 0.00018 -0.00041 -0.00022 2.12527 A64 2.08802 0.00005 -0.00009 0.00024 0.00014 2.08816 A65 2.06968 0.00002 -0.00009 0.00017 0.00008 2.06976 A66 2.00368 0.00003 -0.00031 0.00022 -0.00009 2.00360 A67 2.12314 -0.00003 0.00019 -0.00023 -0.00004 2.12310 A68 2.15635 -0.00000 0.00012 0.00000 0.00013 2.15647 A69 2.11123 -0.00001 0.00004 -0.00009 -0.00004 2.11118 A70 2.10007 0.00001 -0.00003 0.00008 0.00005 2.10012 A71 2.07187 -0.00000 -0.00002 0.00001 -0.00001 2.07186 A72 2.11080 -0.00001 0.00001 -0.00006 -0.00005 2.11075 A73 2.07430 0.00002 -0.00004 0.00010 0.00005 2.07435 A74 2.09809 -0.00001 0.00003 -0.00003 0.00000 2.09809 A75 2.09305 -0.00002 0.00011 -0.00014 -0.00003 2.09302 A76 2.09864 -0.00001 0.00002 -0.00006 -0.00004 2.09860 A77 2.09149 0.00003 -0.00013 0.00020 0.00007 2.09156 A78 2.09333 -0.00003 0.00013 -0.00017 -0.00005 2.09328 A79 2.09883 0.00000 -0.00003 -0.00000 -0.00003 2.09880 A80 2.09103 0.00003 -0.00010 0.00017 0.00008 2.09110 A81 2.08828 0.00005 -0.00020 0.00029 0.00009 2.08837 A82 2.09642 -0.00003 0.00011 -0.00017 -0.00007 2.09636 A83 2.09848 -0.00002 0.00009 -0.00012 -0.00003 2.09845 A84 3.14078 0.00002 -0.00010 0.00103 0.00093 3.14170 A85 3.14170 -0.00004 0.00033 -0.00249 -0.00217 3.13954 D1 0.00662 -0.00001 0.00011 -0.00048 -0.00037 0.00625 D2 3.11368 -0.00000 -0.00007 -0.00002 -0.00009 3.11359 D3 -0.00381 0.00000 0.00013 0.00005 0.00019 -0.00363 D4 3.13287 0.00001 0.00014 0.00030 0.00044 3.13332 D5 -2.79130 0.00001 -0.00220 0.00099 -0.00121 -2.79251 D6 -0.71358 -0.00000 -0.00171 0.00040 -0.00132 -0.71490 D7 1.41149 -0.00001 -0.00198 0.00051 -0.00146 1.41003 D8 3.11857 -0.00001 0.00094 -0.00017 0.00077 3.11934 D9 -0.00060 -0.00003 -0.00012 -0.00096 -0.00108 -0.00168 D10 -0.99345 -0.00001 0.00181 0.00011 0.00192 -0.99152 D11 1.09584 0.00001 0.00208 -0.00002 0.00207 1.09791 D12 -3.13033 0.00000 0.00207 0.00009 0.00216 -3.12817 D13 2.12033 0.00002 0.00313 0.00109 0.00422 2.12456 D14 -2.07356 0.00003 0.00341 0.00096 0.00437 -2.06919 D15 -0.01655 0.00003 0.00339 0.00107 0.00447 -0.01209 D16 -0.00416 0.00002 0.00023 0.00048 0.00071 -0.00345 D17 -3.13855 0.00000 -0.00011 0.00024 0.00013 -3.13842 D18 -3.12033 -0.00001 -0.00098 -0.00041 -0.00139 -3.12173 D19 0.02847 -0.00002 -0.00132 -0.00065 -0.00198 0.02649 D20 -0.00748 0.00001 -0.00031 0.00076 0.00045 -0.00703 D21 -3.11242 0.00000 -0.00014 0.00027 0.00014 -3.11228 D22 0.00453 -0.00001 0.00043 -0.00073 -0.00031 0.00422 D23 -3.13349 -0.00000 0.00000 -0.00029 -0.00029 -3.13378 D24 0.00522 0.00003 -0.00002 0.00117 0.00114 0.00637 D25 -3.14077 0.00001 0.00008 0.00032 0.00040 -3.14037 D26 0.00683 0.00000 -0.00023 0.00022 -0.00001 0.00682 D27 3.14088 0.00001 0.00013 0.00047 0.00060 3.14148 D28 -0.00765 -0.00002 0.00016 -0.00090 -0.00074 -0.00839 D29 3.13844 0.00000 0.00005 -0.00003 0.00002 3.13846 D30 -0.91811 -0.00002 -0.00083 -0.00017 -0.00100 -0.91911 D31 1.25612 -0.00002 -0.00073 -0.00010 -0.00083 1.25529 D32 -2.97960 -0.00002 -0.00063 -0.00041 -0.00105 -2.98065 D33 -2.98595 0.00000 -0.00114 0.00057 -0.00057 -2.98651 D34 -0.81171 0.00001 -0.00104 0.00064 -0.00040 -0.81211 D35 1.23575 0.00000 -0.00094 0.00033 -0.00062 1.23513 D36 1.17601 0.00000 -0.00094 0.00020 -0.00074 1.17527 D37 -2.93294 0.00000 -0.00084 0.00027 -0.00057 -2.93351 D38 -0.88548 -0.00000 -0.00074 -0.00005 -0.00079 -0.88627 D39 1.15097 0.00002 -0.00031 0.00026 -0.00005 1.15092 D40 -0.93491 0.00002 -0.00061 0.00052 -0.00009 -0.93500 D41 -3.03482 0.00001 -0.00062 0.00026 -0.00036 -3.03518 D42 -3.08522 -0.00001 -0.00006 -0.00022 -0.00028 -3.08549 D43 1.11209 -0.00001 -0.00035 0.00004 -0.00032 1.11177 D44 -0.98782 -0.00002 -0.00036 -0.00022 -0.00058 -0.98841 D45 -0.97546 0.00001 -0.00021 0.00020 -0.00001 -0.97547 D46 -3.06134 0.00001 -0.00050 0.00045 -0.00005 -3.06139 D47 1.12193 -0.00000 -0.00051 0.00020 -0.00031 1.12162 D48 -3.09942 0.00002 -0.00063 0.00075 0.00012 -3.09930 D49 0.04801 0.00001 -0.00051 0.00014 -0.00037 0.04764 D50 1.12700 0.00002 -0.00051 0.00049 -0.00002 1.12698 D51 -2.00876 0.00001 -0.00039 -0.00012 -0.00050 -2.00926 D52 -0.98875 0.00001 -0.00069 0.00043 -0.00026 -0.98901 D53 2.15868 -0.00000 -0.00056 -0.00018 -0.00074 2.15794 D54 1.12715 0.00000 0.00039 0.00031 0.00069 1.12785 D55 -0.97744 -0.00000 0.00050 0.00018 0.00068 -0.97677 D56 -3.06486 0.00001 0.00039 0.00036 0.00074 -3.06412 D57 -1.08082 0.00000 0.00016 0.00035 0.00052 -1.08030 D58 3.09777 -0.00000 0.00027 0.00023 0.00050 3.09827 D59 1.01036 0.00000 0.00016 0.00040 0.00057 1.01092 D60 -3.12145 0.00000 0.00039 0.00031 0.00071 -3.12075 D61 1.05714 -0.00000 0.00050 0.00019 0.00069 1.05782 D62 -1.03028 0.00001 0.00039 0.00036 0.00075 -1.02952 D63 1.96417 -0.00000 -0.00026 -0.00021 -0.00047 1.96370 D64 -1.21656 0.00000 -0.00045 0.00031 -0.00015 -1.21670 D65 -2.13047 -0.00000 -0.00028 -0.00004 -0.00032 -2.13079 D66 0.97199 0.00000 -0.00047 0.00047 0.00001 0.97199 D67 -0.07305 0.00000 -0.00054 0.00018 -0.00036 -0.07341 D68 3.02940 0.00001 -0.00073 0.00070 -0.00003 3.02937 D69 -0.00005 0.00000 -0.00009 -0.00023 -0.00032 -0.00037 D70 -3.14085 -0.00000 -0.00007 -0.00024 -0.00031 -3.14116 D71 3.13596 0.00001 -0.00021 0.00036 0.00015 3.13611 D72 -0.00484 0.00000 -0.00019 0.00035 0.00015 -0.00469 D73 3.14046 0.00001 -0.00001 0.00032 0.00031 3.14077 D74 0.00661 0.00001 0.00009 0.00019 0.00028 0.00689 D75 0.00432 -0.00000 0.00011 -0.00025 -0.00014 0.00418 D76 -3.12953 -0.00000 0.00021 -0.00038 -0.00017 -3.12970 D77 -3.13889 -0.00001 0.00014 -0.00021 -0.00007 -3.13896 D78 0.00287 -0.00001 0.00006 -0.00012 -0.00007 0.00281 D79 0.00193 -0.00000 0.00013 -0.00020 -0.00007 0.00185 D80 -3.13950 -0.00000 0.00005 -0.00011 -0.00007 -3.13957 D81 -0.00103 0.00000 0.00003 0.00003 0.00006 -0.00097 D82 -3.14148 0.00000 -0.00003 0.00007 0.00003 -3.14145 D83 3.13268 -0.00000 -0.00007 0.00016 0.00009 3.13277 D84 -0.00777 0.00000 -0.00013 0.00019 0.00006 -0.00771 D85 0.00059 0.00000 -0.00034 0.00036 0.00002 0.00061 D86 -3.13557 -0.00000 -0.00034 0.00008 -0.00026 -3.13584 D87 3.13829 -0.00000 0.00012 -0.00013 -0.00000 3.13829 D88 0.00213 -0.00001 0.00012 -0.00040 -0.00029 0.00184 D89 -3.05260 -0.00002 -0.00131 -0.00128 -0.00259 -3.05519 D90 0.08972 -0.00002 -0.00127 -0.00122 -0.00249 0.08723 D91 0.09304 -0.00001 -0.00179 -0.00078 -0.00257 0.09047 D92 -3.04782 -0.00001 -0.00175 -0.00072 -0.00247 -3.05029 D93 -3.14140 -0.00000 0.00010 -0.00009 0.00002 -3.14138 D94 0.00174 -0.00000 0.00003 -0.00005 -0.00003 0.00172 D95 0.00003 -0.00000 0.00018 -0.00017 0.00001 0.00004 D96 -3.14002 -0.00000 0.00011 -0.00014 -0.00003 -3.14005 D97 3.14098 0.00000 -0.00018 0.00017 -0.00001 3.14097 D98 -0.00217 0.00000 -0.00010 0.00013 0.00003 -0.00214 D99 -0.00173 0.00000 -0.00011 0.00013 0.00002 -0.00171 D100 3.13830 0.00000 -0.00004 0.00010 0.00006 3.13836 D101 -3.13667 -0.00000 -0.00007 -0.00007 -0.00014 -3.13680 D102 0.01167 -0.00001 -0.00014 -0.00020 -0.00034 0.01133 D103 0.00420 -0.00000 -0.00011 -0.00013 -0.00023 0.00397 D104 -3.13065 -0.00001 -0.00018 -0.00026 -0.00043 -3.13108 D105 3.13757 0.00000 0.00005 0.00007 0.00012 3.13768 D106 -0.00200 0.00000 0.00004 0.00005 0.00008 -0.00192 D107 -0.00332 0.00000 0.00009 0.00013 0.00021 -0.00311 D108 3.14030 0.00000 0.00008 0.00010 0.00018 3.14048 D109 -0.00226 0.00000 0.00006 0.00002 0.00008 -0.00219 D110 -3.14058 -0.00000 -0.00000 -0.00000 -0.00001 -3.14058 D111 3.13269 0.00000 0.00013 0.00015 0.00027 3.13297 D112 -0.00562 0.00000 0.00007 0.00013 0.00019 -0.00543 D113 0.00051 -0.00000 -0.00002 -0.00002 -0.00003 0.00048 D114 -3.13994 -0.00000 -0.00004 -0.00003 -0.00006 -3.14000 D115 3.14005 0.00000 -0.00001 0.00001 -0.00000 3.14005 D116 -0.00040 -0.00000 -0.00003 0.00000 -0.00003 -0.00043 D117 -0.00062 0.00000 0.00002 0.00009 0.00011 -0.00052 D118 -3.14107 0.00000 -0.00002 0.00007 0.00005 -3.14102 D119 3.13770 0.00000 0.00008 0.00011 0.00019 3.13789 D120 -0.00275 0.00000 0.00004 0.00009 0.00013 -0.00262 D121 0.00149 -0.00000 -0.00004 -0.00009 -0.00013 0.00136 D122 -3.14125 -0.00000 -0.00000 -0.00007 -0.00007 -3.14132 D123 -3.14123 -0.00000 -0.00002 -0.00009 -0.00010 -3.14133 D124 -0.00079 -0.00000 0.00002 -0.00006 -0.00004 -0.00083 Item Value Threshold Converged? Maximum Force 0.000108 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.010395 0.000006 NO RMS Displacement 0.001938 0.000004 NO Predicted change in Energy=-4.802565D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759440 -1.784828 2.576092 2 9 0 -3.574439 -1.118108 1.752679 3 9 0 -7.052388 -1.124425 -1.404270 4 8 0 -0.881780 0.260356 -1.288389 5 7 0 -2.110945 2.064505 0.698983 6 7 0 1.548921 -1.025477 0.245215 7 7 0 -1.789442 2.766139 -0.424036 8 7 0 -3.439831 3.815965 0.713690 9 7 0 8.656121 1.022770 -1.649120 10 6 0 -1.570817 -0.222347 -0.150777 11 6 0 -0.894385 -1.581174 0.259755 12 6 0 -1.432257 0.810624 1.003838 13 6 0 -3.057598 -0.468659 -0.479665 14 6 0 -0.816401 -2.552990 -0.932180 15 6 0 0.477286 -1.407499 0.872688 16 6 0 -3.986226 -0.900403 0.472504 17 6 0 -3.548629 -0.271547 -1.776370 18 6 0 2.662547 -0.996151 1.067713 19 6 0 -5.327035 -1.128050 0.196727 20 6 0 -4.886914 -0.486497 -2.105587 21 6 0 -3.095883 2.707162 1.356956 22 6 0 2.421974 -1.376272 2.366856 23 6 0 -5.754322 -0.911318 -1.107769 24 6 0 3.956557 -0.572230 0.502449 25 6 0 -2.617743 3.801541 -0.368140 26 6 0 5.144300 -0.617896 1.255186 27 6 0 4.017511 -0.106947 -0.823402 28 6 0 6.352338 -0.209411 0.708114 29 6 0 5.221155 0.303395 -1.381383 30 6 0 6.400146 0.256057 -0.618230 31 6 0 7.644651 0.677936 -1.187102 32 1 0 -1.536730 -2.020199 1.027830 33 1 0 -0.372156 1.023409 1.155628 34 1 0 -1.858388 0.427559 1.930102 35 1 0 -0.163845 -2.150981 -1.708006 36 1 0 -1.808175 -2.722521 -1.358304 37 1 0 -0.415589 -3.515275 -0.602549 38 1 0 -1.062401 1.219310 -1.357782 39 1 0 -2.850993 0.052036 -2.539070 40 1 0 -6.007139 -1.460738 0.971087 41 1 0 -5.254866 -0.330539 -3.113027 42 1 0 -3.517712 2.341930 2.282560 43 1 0 3.110940 -1.434195 3.196358 44 1 0 -2.620537 4.567530 -1.131104 45 1 0 5.131419 -0.980962 2.277082 46 1 0 3.105738 -0.070989 -1.407181 47 1 0 7.260976 -0.250438 1.298613 48 1 0 5.255144 0.661655 -2.404485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461505 0.000000 3 F 8.792273 4.697073 0.000000 4 O 4.670181 4.289367 6.325144 0.000000 5 N 5.155580 3.658020 6.245863 2.952194 0.000000 6 N 2.575438 5.341333 8.758602 3.148589 4.811290 7 N 6.017381 4.797048 6.617850 2.801769 1.362654 8 N 7.243707 5.044075 6.476401 4.816046 2.198583 9 N 9.385766 12.874090 15.856471 9.575122 11.069260 10 C 3.912449 2.905173 5.694963 1.414897 2.498705 11 C 2.853424 3.102570 6.395201 2.405855 3.868322 12 C 3.743246 2.978206 6.413210 2.420769 1.458002 13 C 5.063569 2.381652 4.152501 2.433040 2.949964 14 C 3.921902 4.107813 6.414920 2.836561 5.065353 15 C 1.767363 4.156273 7.871509 3.049435 4.334042 16 C 5.265799 1.362282 3.601918 3.753091 3.515488 17 C 6.308201 3.629258 3.625215 2.762812 3.694787 18 C 2.553240 6.275671 10.025324 4.437599 5.682412 19 C 6.567946 2.343647 2.353730 4.888102 4.559376 20 C 7.448831 4.124044 2.363910 4.155322 4.698854 21 C 6.043822 3.875345 6.161116 4.229298 1.347605 22 C 1.724738 6.033310 10.200410 5.191739 5.930270 23 C 7.534118 3.602334 1.348444 5.014690 5.039254 24 C 3.998993 7.653558 11.186481 5.225878 6.618578 25 C 7.161102 5.442066 6.708560 4.049743 2.100688 26 C 4.725835 8.747235 12.493537 6.599601 7.755205 27 C 4.998687 8.080615 11.131726 4.934995 6.677637 28 C 6.103425 10.022861 13.600959 7.519253 8.763443 29 C 6.318954 9.444866 12.356336 6.103795 7.822347 30 C 6.796063 10.344172 13.546006 7.312700 8.800239 31 C 8.223926 11.736101 14.808734 8.537251 10.032524 32 H 2.779372 2.343381 6.094260 3.315835 4.137955 33 H 3.344312 3.898356 7.469388 2.610590 2.077448 34 H 3.487833 2.316332 6.364301 3.367551 2.063742 35 H 4.397728 4.967426 6.971234 2.550697 5.230212 36 H 4.790760 3.920720 5.482499 3.124204 5.219168 37 H 3.805114 4.612140 7.099720 3.865630 5.975128 38 H 5.274402 4.631287 6.432355 0.978281 2.458471 39 H 6.524889 4.506852 4.508165 2.342093 3.883644 40 H 6.961872 2.578044 2.616864 5.859753 5.261341 41 H 8.405528 5.207609 2.604072 4.775180 5.491074 42 H 5.950657 3.500836 6.172704 4.902322 2.136276 43 H 2.457077 6.846781 11.160420 6.239092 6.763569 44 H 8.094442 6.446131 7.219022 4.647554 3.142298 45 H 4.455313 8.722716 12.728632 7.100142 8.013557 46 H 4.930398 7.463641 10.212603 4.003024 6.017478 47 H 6.801197 10.879579 14.592526 8.559087 9.672198 48 H 7.141623 9.920237 12.476612 6.250484 8.115342 6 7 8 9 10 6 N 0.000000 7 N 5.095971 0.000000 8 N 6.967544 2.262816 0.000000 9 N 7.635190 10.660674 12.637123 0.000000 10 C 3.245704 3.008907 4.533043 10.410841 0.000000 11 C 2.505745 4.490861 5.984518 10.081493 1.572421 12 C 3.582485 2.447538 3.625826 10.433531 1.555430 13 C 4.696330 3.474944 4.464101 11.866053 1.542516 14 C 3.051935 5.431221 7.082010 10.150308 2.571309 15 C 1.299255 4.923292 6.530977 8.897139 2.578137 16 C 5.541224 4.367285 4.754035 12.962594 2.585042 17 C 5.535362 3.761793 4.787482 12.273850 2.560608 18 C 1.384748 6.016673 7.779512 6.883324 4.472680 19 C 6.876892 5.297605 5.317149 14.267510 3.879463 20 C 6.872899 4.795997 5.343552 13.634518 3.858440 21 C 6.061581 2.209569 1.327229 12.246766 3.630580 22 C 2.320913 6.533351 8.003314 7.794104 4.859259 23 C 7.428389 5.450822 5.569721 14.549730 4.346519 24 C 2.463395 6.709664 8.602757 5.409176 5.576826 25 C 6.406044 1.327126 1.358820 11.681716 4.163530 26 C 3.756716 7.896091 9.676758 4.843519 6.872116 27 C 2.842460 6.491135 8.565269 4.845078 5.629845 28 C 4.894186 8.742096 10.587268 3.518841 7.969582 29 C 4.230488 7.492002 9.578108 3.519684 6.922549 30 C 5.091390 8.567823 10.548559 2.596153 7.998977 31 C 6.489305 9.692522 11.675871 1.164235 9.317152 32 H 3.335146 5.008075 6.146649 10.969045 2.150012 33 H 2.952511 2.746115 4.171847 9.453910 2.166885 34 H 4.069387 3.318987 3.932164 11.122950 2.198893 35 H 2.831148 5.335656 7.225036 9.373791 2.850291 36 H 4.089171 5.567638 7.050337 11.118150 2.786634 37 H 3.282849 6.432379 8.039005 10.197308 3.518809 38 H 3.798378 1.947601 4.084823 9.724875 1.947748 39 H 5.317191 3.600919 5.009425 11.582229 2.723615 40 H 7.603314 6.132033 5.873748 15.101143 4.740585 41 H 7.619202 5.369288 5.927192 14.053115 4.728514 42 H 6.415682 3.239218 2.154112 12.860813 4.035722 43 H 3.363956 7.400257 8.754451 7.763013 5.881389 44 H 7.110581 2.106103 2.153916 11.832020 5.000588 45 H 4.118829 8.320765 9.945905 5.643893 7.168679 46 H 2.462751 5.742705 7.902593 5.662296 4.844753 47 H 5.859856 9.694191 11.462331 3.500946 8.949977 48 H 4.858334 7.614278 9.760905 3.502517 7.242541 11 12 13 14 15 11 C 0.000000 12 C 2.561965 0.000000 13 C 2.542424 2.545404 0.000000 14 C 1.539876 3.929548 3.093893 0.000000 15 C 1.512393 2.929782 3.899447 2.498665 0.000000 16 C 3.173041 3.119726 1.398348 3.840830 4.510015 17 C 3.592483 3.657824 1.400503 3.658239 4.951352 18 C 3.694160 4.476152 5.949176 4.304231 2.232176 19 C 4.456196 4.424837 2.458179 4.863200 5.850227 20 C 4.767960 4.825526 2.447516 4.713423 6.204274 21 C 4.943710 2.547391 3.668853 6.172956 5.471059 22 C 3.934476 4.636317 6.241166 4.770260 2.452616 23 C 5.092918 5.109228 2.804065 5.206629 6.557541 24 C 4.960697 5.585964 7.083336 5.363087 3.597232 25 C 5.686637 3.497611 4.294243 6.628955 6.184897 26 C 6.195523 6.734608 8.384695 6.637704 4.748768 27 C 5.241498 5.820714 7.092684 5.418640 4.135378 28 C 7.389030 7.856707 9.488147 7.718403 5.998228 29 C 6.606419 7.086216 8.363428 6.694237 5.523793 30 C 7.573405 8.017805 9.486482 7.750346 6.330129 31 C 8.950537 9.338527 10.786718 9.060533 7.743571 32 H 1.093293 2.832852 2.644401 2.155083 2.110860 33 H 2.803420 1.091848 3.480237 4.164964 2.590544 34 H 2.784666 1.089170 2.836951 4.261698 3.152924 35 H 2.174960 4.211184 3.565507 1.090572 2.761122 36 H 2.180779 4.266631 2.722675 1.092674 3.453974 37 H 2.171073 4.725197 4.034498 1.093297 2.723283 38 H 3.238421 2.425091 2.757017 3.804196 3.774356 39 H 3.785381 3.891075 2.134235 3.675299 4.984754 40 H 5.163405 5.107808 3.433467 5.635531 6.485390 41 H 5.652746 5.732640 3.432442 5.421748 7.064229 42 H 5.134621 2.886027 3.967494 6.449177 5.657381 43 H 4.968689 5.521503 7.245431 5.806939 3.512305 44 H 6.536103 4.481554 5.096921 7.348217 7.022297 45 H 6.382803 6.921906 8.655756 6.938818 4.880083 46 H 4.589153 5.213795 6.245410 4.665741 3.727308 47 H 8.328266 8.762708 10.472959 8.690351 6.894828 48 H 7.067189 7.507342 8.607219 7.026043 6.152169 16 17 18 19 20 16 C 0.000000 17 C 2.375791 0.000000 18 C 6.676049 6.869685 0.000000 19 C 1.387676 2.790956 8.038000 0.000000 20 C 2.762084 1.394846 8.205117 2.430215 0.000000 21 C 3.819619 4.346885 6.852570 4.586177 5.039488 22 C 6.699258 7.350840 1.374823 8.050977 8.614772 23 C 2.371401 2.391948 8.693884 1.389696 1.388708 24 C 7.949616 7.849283 1.474345 9.305240 9.220422 25 C 4.968673 4.409049 7.277430 5.653336 5.153167 26 C 9.168364 9.212888 2.517403 10.537051 10.580043 27 C 8.146702 7.627694 2.490567 9.455362 9.004268 28 C 10.364309 10.208118 3.789832 11.726601 11.589412 29 C 9.468997 8.797482 3.772713 10.761217 10.164717 30 C 10.507323 10.029845 4.287199 11.836668 11.408828 31 C 11.854229 11.248923 5.719101 13.169708 12.619019 32 H 2.749975 3.868987 4.322522 3.981592 4.836764 33 H 4.150809 4.512594 3.646338 5.486264 5.770474 34 H 2.900995 4.133231 4.817626 4.178041 5.127792 35 H 4.574841 3.872172 4.126347 5.597583 5.023541 36 H 3.378739 3.035001 5.371523 4.164473 3.877741 37 H 4.554420 4.659996 4.314010 5.519057 5.605833 38 H 4.048689 2.929027 4.966542 5.110157 4.253926 39 H 3.356408 1.083104 6.671335 3.874013 2.150093 40 H 2.155609 3.873883 8.682663 1.082985 3.416134 41 H 3.845806 2.168265 8.978143 3.405247 1.083811 42 H 3.742798 4.827643 7.128411 4.434537 5.397272 43 H 7.620635 8.392237 2.219024 8.960521 9.642325 44 H 5.859604 4.969345 7.981248 6.444215 5.623991 45 H 9.294861 9.606091 2.749206 10.664370 10.946199 46 H 7.383570 6.667618 2.679075 8.648790 8.033861 47 H 11.296215 11.238485 4.664220 12.666586 12.618064 48 H 9.804082 8.875349 4.639616 11.043182 10.211216 21 22 23 24 25 21 C 0.000000 22 C 6.938377 0.000000 23 C 5.122066 8.896124 0.000000 24 C 7.824417 2.545081 9.849313 0.000000 25 C 2.098151 7.725846 5.709310 7.944131 0.000000 26 C 8.886337 3.036774 11.155699 1.406923 9.078321 27 C 7.954467 3.786115 9.809006 1.406444 7.714282 28 C 9.909403 4.422753 12.262191 2.431810 9.884756 29 C 9.080183 4.970512 11.045881 2.432026 8.643611 30 C 10.004192 5.234604 12.220209 2.813025 9.693056 31 C 11.222703 6.642796 13.493128 4.244942 10.758454 32 H 4.988710 4.228353 4.855768 5.705159 6.083583 33 H 3.208465 3.877203 6.150922 4.659449 3.883625 34 H 2.656404 4.665411 5.118550 6.070531 4.152384 35 H 6.449216 4.887856 5.757646 4.935208 6.576426 36 H 6.205826 5.795115 4.349173 6.427930 6.648249 37 H 7.052825 4.630817 5.961368 5.384997 7.644621 38 H 3.703856 5.722836 5.159090 5.644468 3.172758 39 H 4.721089 7.342503 3.377276 7.482198 4.338909 40 H 5.098597 8.544312 2.165045 10.014206 6.401025 41 H 5.819757 9.489813 2.146584 9.898505 5.618088 42 H 1.080776 7.007996 5.203881 8.217409 3.156995 43 H 7.684978 1.079862 9.868727 2.952151 8.540280 44 H 3.142827 8.543502 6.311809 8.505515 1.081139 45 H 9.062968 2.739602 11.400062 2.167183 9.482565 46 H 7.336122 4.051500 8.904857 2.149843 6.988157 47 H 10.771042 5.081789 13.252375 3.414178 10.806743 48 H 9.384678 5.911487 11.196609 3.414537 8.717106 26 27 28 29 30 26 C 0.000000 27 C 2.418936 0.000000 28 C 1.387626 2.794183 0.000000 29 C 2.793954 1.388698 2.430749 0.000000 30 C 2.418808 2.418847 1.406461 1.405228 0.000000 31 C 3.727695 3.728869 2.459533 2.459951 1.431918 32 H 6.830396 6.159317 8.100529 7.541380 8.419315 33 H 5.756308 4.946053 6.851199 6.183848 7.042690 34 H 7.112392 6.511042 8.325563 7.816730 8.644466 35 H 6.269550 4.737545 7.215814 5.926961 7.075834 36 H 7.719888 6.408272 8.785202 7.652985 8.763342 37 H 6.538987 5.596235 7.645352 6.852861 7.789573 38 H 6.980406 5.277313 7.828635 6.350003 7.560715 39 H 8.875240 7.081323 9.762882 8.158615 9.450653 40 H 11.186853 10.273585 12.425444 11.606932 12.625928 41 H 11.283018 9.553499 12.220596 10.637080 11.933458 42 H 9.211217 8.510205 10.315333 9.692672 10.541791 43 H 2.927293 4.329195 4.265925 5.331786 5.312900 44 H 9.637204 8.124598 10.330265 8.929592 10.011222 45 H 1.084552 3.408474 2.132509 3.878401 3.394512 46 H 3.397505 1.083245 3.877376 2.148445 3.403311 47 H 2.148774 3.878609 1.084433 3.413207 2.161446 48 H 3.878496 2.149955 3.413336 1.084547 2.160150 31 32 33 34 35 31 C 0.000000 32 H 9.822607 0.000000 33 H 8.359242 3.261306 0.000000 34 H 10.004368 2.628513 1.778688 0.000000 35 H 8.321461 3.063775 4.280250 4.770343 0.000000 36 H 10.047304 2.502114 4.734342 4.554024 1.775604 37 H 9.104515 2.479988 4.867517 4.903256 1.773896 38 H 8.725536 4.050995 2.613818 3.474283 3.505556 39 H 10.600854 4.329460 4.554008 4.593449 3.572774 40 H 13.985817 4.505638 6.161013 4.658059 6.465143 41 H 13.081427 5.816028 6.625363 6.127310 5.586286 42 H 11.807022 4.952455 3.592074 2.557812 6.881809 43 H 6.650591 5.162049 4.726135 5.455616 5.940605 44 H 10.977530 7.016681 4.779660 5.204922 7.176806 45 H 4.590082 6.863298 5.963598 7.138748 6.729761 46 H 4.605545 5.592961 4.456618 6.002379 3.886777 47 H 2.681019 8.978029 7.740016 9.166311 8.232848 48 H 2.681796 8.068623 6.668716 8.333413 6.145034 36 37 38 39 40 36 H 0.000000 37 H 1.771699 0.000000 38 H 4.011759 4.837876 0.000000 39 H 3.190587 4.733604 2.440703 0.000000 40 H 4.964823 6.161403 6.087424 4.956909 0.000000 41 H 4.547561 6.313766 4.802049 2.500879 4.303865 42 H 6.467385 7.228683 4.532209 5.379242 4.730486 43 H 6.826596 5.585606 6.722950 8.405276 9.385729 44 H 7.338691 8.394814 3.699965 4.735522 7.226915 45 H 8.025398 6.744206 7.511115 9.379835 11.225119 46 H 5.583865 4.991021 4.363565 6.064566 9.520089 47 H 9.768311 8.555889 8.859752 10.819946 13.327227 48 H 7.901747 7.269864 6.427904 8.130142 11.947304 41 42 43 44 45 41 H 0.000000 42 H 6.266750 0.000000 43 H 10.536275 7.683305 0.000000 44 H 5.904133 4.172687 9.359351 0.000000 45 H 11.719694 9.265479 2.265574 10.123948 0.000000 46 H 8.536801 7.956536 4.801139 7.374436 4.301770 47 H 13.270843 11.129629 4.714395 11.258803 2.454808 48 H 10.580491 10.087354 6.352924 8.882776 4.962919 46 47 48 46 H 0.000000 47 H 4.961807 0.000000 48 H 2.480187 4.309085 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2692529 0.0622333 0.0589852 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.3370508419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.000021 -0.000068 -0.000114 Rot= 1.000000 -0.000052 0.000003 0.000001 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= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1353 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2273 2139. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967611 A.U. after 7 cycles NFock= 7 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 0.000016401 -0.000028810 0.000046871 2 9 -0.000001872 0.000010257 0.000000768 3 9 0.000012413 -0.000000628 -0.000001019 4 8 0.000004933 -0.000086731 -0.000004555 5 7 0.000020302 -0.000027833 -0.000048571 6 7 0.000004248 0.000002934 -0.000040449 7 7 -0.000060505 -0.000044335 0.000013138 8 7 -0.000094510 0.000036475 -0.000002193 9 7 0.000064061 -0.000044287 -0.000012653 10 6 0.000043810 0.000033751 -0.000056790 11 6 -0.000011805 -0.000021941 0.000035080 12 6 0.000018323 -0.000002837 0.000046513 13 6 -0.000002969 -0.000017234 0.000052335 14 6 0.000002975 0.000015841 0.000006992 15 6 -0.000000511 0.000034425 -0.000039511 16 6 -0.000002639 0.000007862 -0.000024566 17 6 -0.000011405 -0.000004939 -0.000011387 18 6 0.000002599 -0.000003518 -0.000000157 19 6 0.000022701 -0.000003949 0.000018209 20 6 0.000027569 0.000012749 -0.000008734 21 6 0.000027270 0.000061837 -0.000026415 22 6 -0.000018867 0.000001819 -0.000010738 23 6 -0.000034877 0.000000608 0.000000730 24 6 -0.000020273 0.000003358 0.000001440 25 6 0.000049506 0.000013719 0.000092847 26 6 -0.000005968 -0.000005364 0.000034349 27 6 0.000010613 -0.000004806 -0.000004842 28 6 0.000039715 -0.000006087 0.000006764 29 6 -0.000009219 0.000006773 -0.000040900 30 6 0.000029682 -0.000047497 0.000017753 31 6 -0.000110690 0.000097828 0.000012197 32 1 0.000002526 0.000012258 -0.000022099 33 1 -0.000001260 -0.000012920 0.000017823 34 1 -0.000000921 -0.000002422 -0.000001014 35 1 0.000004419 -0.000001082 -0.000017081 36 1 0.000003320 0.000005460 0.000004003 37 1 -0.000000576 0.000006197 -0.000000064 38 1 -0.000003006 0.000020017 -0.000002371 39 1 -0.000006942 -0.000004102 -0.000005979 40 1 -0.000002273 -0.000001718 -0.000000614 41 1 -0.000001663 0.000002491 -0.000002701 42 1 0.000007776 -0.000009506 -0.000016961 43 1 -0.000012176 -0.000009866 -0.000000405 44 1 -0.000001701 -0.000008165 0.000011279 45 1 0.000006727 0.000013653 -0.000018799 46 1 0.000004785 0.000004837 0.000000268 47 1 -0.000007277 -0.000003026 -0.000002636 48 1 -0.000002771 -0.000001548 0.000004844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110690 RMS 0.000027744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103469 RMS 0.000019843 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= -4.00D-07 DEPred=-4.80D-07 R= 8.32D-01 Trust test= 8.32D-01 RLast= 1.15D-02 DXMaxT set to 3.40D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00227 0.00263 0.00378 0.00623 0.00713 Eigenvalues --- 0.00942 0.01059 0.01172 0.01452 0.01473 Eigenvalues --- 0.01582 0.01653 0.01705 0.01735 0.01898 Eigenvalues --- 0.02009 0.02016 0.02070 0.02087 0.02091 Eigenvalues --- 0.02117 0.02126 0.02130 0.02136 0.02143 Eigenvalues --- 0.02163 0.02169 0.02189 0.02197 0.02227 Eigenvalues --- 0.02233 0.02240 0.02327 0.02429 0.02442 Eigenvalues --- 0.02598 0.02877 0.03682 0.03865 0.04783 Eigenvalues --- 0.04887 0.05227 0.05517 0.05618 0.05686 Eigenvalues --- 0.05789 0.06643 0.07878 0.09368 0.12856 Eigenvalues --- 0.14674 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16013 0.16052 0.16061 0.16147 0.17035 Eigenvalues --- 0.17558 0.18876 0.19283 0.21877 0.22234 Eigenvalues --- 0.22535 0.22990 0.23168 0.23599 0.24068 Eigenvalues --- 0.24104 0.24605 0.24836 0.24882 0.24963 Eigenvalues --- 0.25000 0.25006 0.25027 0.25066 0.25567 Eigenvalues --- 0.26213 0.26773 0.27533 0.28486 0.29091 Eigenvalues --- 0.30897 0.31708 0.32392 0.33307 0.34419 Eigenvalues --- 0.34522 0.34609 0.34654 0.34862 0.35103 Eigenvalues --- 0.35222 0.35419 0.35435 0.35461 0.35541 Eigenvalues --- 0.35581 0.35619 0.35649 0.35878 0.36022 Eigenvalues --- 0.36405 0.38984 0.40709 0.41125 0.41721 Eigenvalues --- 0.42391 0.42681 0.43351 0.44774 0.45099 Eigenvalues --- 0.45909 0.46097 0.46493 0.46716 0.46952 Eigenvalues --- 0.47177 0.47521 0.47775 0.48381 0.51105 Eigenvalues --- 0.51790 0.52164 0.53653 0.54580 0.59664 Eigenvalues --- 0.61283 0.64817 1.25644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.75447110D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93534 0.66761 -0.35518 -0.16890 -0.05353 RFO-DIIS coefs: 0.01379 -0.02240 -0.01672 Iteration 1 RMS(Cart)= 0.00135970 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33983 0.00004 -0.00024 0.00018 -0.00006 3.33977 R2 3.25928 -0.00002 0.00011 -0.00009 0.00002 3.25930 R3 2.57434 -0.00000 -0.00001 0.00001 -0.00000 2.57434 R4 2.54819 -0.00001 0.00001 -0.00003 -0.00003 2.54816 R5 2.67377 -0.00002 0.00011 -0.00011 -0.00000 2.67377 R6 1.84868 0.00002 0.00005 -0.00001 0.00004 1.84872 R7 2.57504 -0.00007 0.00019 -0.00022 -0.00003 2.57501 R8 2.75523 0.00005 0.00015 -0.00009 0.00007 2.75529 R9 2.54660 0.00004 -0.00013 0.00014 0.00002 2.54662 R10 2.45524 0.00001 -0.00001 0.00002 0.00001 2.45525 R11 2.61679 0.00001 -0.00008 0.00006 -0.00002 2.61677 R12 2.50790 0.00002 -0.00001 0.00002 0.00001 2.50791 R13 2.50810 -0.00000 0.00009 -0.00012 -0.00002 2.50807 R14 2.56780 -0.00001 -0.00010 0.00007 -0.00003 2.56776 R15 2.20009 0.00005 -0.00005 0.00005 -0.00000 2.20009 R16 2.97144 -0.00003 0.00011 -0.00012 -0.00001 2.97144 R17 2.93934 0.00005 -0.00002 0.00005 0.00002 2.93936 R18 2.91493 -0.00000 -0.00021 0.00025 0.00004 2.91498 R19 2.90994 -0.00002 0.00000 0.00001 0.00002 2.90996 R20 2.85801 -0.00002 0.00010 -0.00008 0.00002 2.85803 R21 2.06602 -0.00002 0.00009 -0.00010 -0.00001 2.06601 R22 2.06329 -0.00000 0.00000 0.00001 0.00001 2.06330 R23 2.05823 -0.00000 0.00009 -0.00009 0.00000 2.05823 R24 2.64250 -0.00002 -0.00000 0.00004 0.00004 2.64253 R25 2.64657 0.00002 -0.00014 0.00011 -0.00002 2.64655 R26 2.06088 0.00001 -0.00006 0.00006 -0.00001 2.06088 R27 2.06485 -0.00001 0.00004 -0.00005 -0.00001 2.06485 R28 2.06603 -0.00000 0.00003 -0.00004 -0.00001 2.06602 R29 2.62233 -0.00001 0.00001 -0.00004 -0.00004 2.62229 R30 2.63588 -0.00002 0.00007 -0.00006 0.00001 2.63589 R31 2.04677 -0.00000 0.00002 -0.00002 0.00000 2.04677 R32 2.59804 0.00001 0.00001 -0.00000 0.00001 2.59805 R33 2.78611 -0.00000 0.00001 0.00002 0.00003 2.78614 R34 2.62615 0.00001 0.00000 0.00004 0.00004 2.62619 R35 2.04654 0.00000 -0.00001 0.00002 0.00001 2.04655 R36 2.62428 0.00002 -0.00005 0.00004 -0.00002 2.62426 R37 2.04811 0.00000 -0.00002 0.00003 0.00001 2.04811 R38 2.04237 -0.00002 0.00007 -0.00007 -0.00001 2.04237 R39 2.04064 -0.00001 0.00000 -0.00001 -0.00000 2.04064 R40 2.65870 0.00002 -0.00007 0.00008 0.00001 2.65871 R41 2.65779 0.00001 -0.00008 0.00012 0.00004 2.65784 R42 2.04306 -0.00001 0.00006 -0.00007 -0.00001 2.04305 R43 2.62223 0.00001 -0.00002 -0.00000 -0.00002 2.62221 R44 2.04951 -0.00002 0.00007 -0.00007 -0.00000 2.04951 R45 2.62426 -0.00001 0.00005 -0.00007 -0.00002 2.62424 R46 2.04704 -0.00000 0.00003 -0.00005 -0.00002 2.04702 R47 2.65783 0.00001 -0.00005 0.00008 0.00003 2.65786 R48 2.04928 -0.00001 0.00002 -0.00001 0.00001 2.04929 R49 2.65550 0.00001 -0.00007 0.00007 -0.00000 2.65549 R50 2.04950 -0.00001 0.00002 -0.00000 0.00001 2.04951 R51 2.70593 -0.00003 0.00010 -0.00012 -0.00002 2.70591 A1 1.55719 -0.00002 0.00011 -0.00011 0.00000 1.55719 A2 1.87710 0.00000 0.00017 -0.00029 -0.00011 1.87699 A3 2.10054 0.00006 0.00031 -0.00014 0.00017 2.10070 A4 1.90634 -0.00004 -0.00019 0.00016 -0.00002 1.90631 A5 2.27608 -0.00002 -0.00010 -0.00002 -0.00012 2.27596 A6 1.96350 -0.00003 0.00012 -0.00013 -0.00000 1.96350 A7 1.79236 0.00001 0.00046 -0.00047 -0.00001 1.79235 A8 1.79283 -0.00008 0.00052 -0.00056 -0.00003 1.79280 A9 1.87050 -0.00004 0.00017 -0.00025 -0.00008 1.87042 A10 1.90381 0.00007 0.00017 -0.00006 0.00011 1.90392 A11 1.93097 -0.00000 -0.00006 0.00014 0.00007 1.93104 A12 1.91960 -0.00002 0.00028 -0.00029 -0.00001 1.91959 A13 1.90956 0.00002 -0.00022 0.00016 -0.00006 1.90950 A14 1.92856 -0.00003 -0.00032 0.00028 -0.00004 1.92852 A15 1.94450 -0.00000 -0.00011 0.00007 -0.00004 1.94446 A16 1.97875 -0.00001 0.00029 -0.00028 0.00001 1.97876 A17 1.85218 -0.00000 0.00009 -0.00010 -0.00000 1.85218 A18 1.91797 -0.00000 0.00005 -0.00004 0.00001 1.91798 A19 1.89665 0.00000 -0.00013 0.00017 0.00004 1.89669 A20 1.86948 0.00001 -0.00020 0.00019 -0.00001 1.86947 A21 1.95460 0.00008 0.00023 -0.00014 0.00009 1.95469 A22 1.88959 -0.00001 0.00008 0.00002 0.00011 1.88970 A23 1.87356 -0.00004 -0.00020 0.00004 -0.00016 1.87340 A24 1.89559 -0.00001 0.00002 0.00007 0.00008 1.89567 A25 1.94214 -0.00003 -0.00021 0.00010 -0.00012 1.94202 A26 1.90729 0.00001 0.00008 -0.00008 0.00000 1.90729 A27 2.14625 0.00001 -0.00029 0.00022 -0.00006 2.14619 A28 2.10933 -0.00000 0.00016 -0.00011 0.00005 2.10938 A29 2.02759 -0.00000 0.00013 -0.00012 0.00002 2.02761 A30 1.92657 0.00002 -0.00024 0.00023 -0.00000 1.92657 A31 1.93244 -0.00001 0.00004 -0.00006 -0.00003 1.93241 A32 1.91842 -0.00001 0.00010 -0.00011 -0.00001 1.91841 A33 1.89956 -0.00000 0.00003 -0.00001 0.00001 1.89957 A34 1.89607 -0.00000 0.00005 -0.00002 0.00003 1.89611 A35 1.88996 0.00001 0.00003 -0.00003 0.00000 1.88996 A36 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0.00018 -3.08531 D43 1.11177 -0.00002 0.00005 -0.00011 -0.00006 1.11171 D44 -0.98841 0.00000 0.00006 -0.00010 -0.00004 -0.98845 D45 -0.97547 0.00001 0.00001 0.00007 0.00008 -0.97539 D46 -3.06139 -0.00002 -0.00025 0.00009 -0.00016 -3.06155 D47 1.12162 0.00000 -0.00023 0.00009 -0.00014 1.12148 D48 -3.09930 -0.00002 0.00032 0.00002 0.00034 -3.09897 D49 0.04764 -0.00002 0.00017 0.00013 0.00030 0.04793 D50 1.12698 0.00002 0.00028 0.00015 0.00043 1.12741 D51 -2.00926 0.00001 0.00013 0.00025 0.00038 -2.00888 D52 -0.98901 0.00005 0.00028 0.00022 0.00050 -0.98851 D53 2.15794 0.00004 0.00013 0.00033 0.00045 2.15839 D54 1.12785 -0.00000 0.00046 -0.00030 0.00016 1.12801 D55 -0.97677 -0.00001 0.00056 -0.00039 0.00017 -0.97660 D56 -3.06412 -0.00000 0.00044 -0.00025 0.00019 -3.06392 D57 -1.08030 0.00001 0.00014 0.00004 0.00017 -1.08013 D58 3.09827 0.00000 0.00024 -0.00006 0.00018 3.09845 D59 1.01092 0.00001 0.00011 0.00009 0.00020 1.01113 D60 -3.12075 -0.00000 0.00043 -0.00027 0.00016 -3.12059 D61 1.05782 -0.00001 0.00053 -0.00037 0.00017 1.05799 D62 -1.02952 -0.00000 0.00041 -0.00022 0.00019 -1.02933 D63 1.96370 0.00000 -0.00011 -0.00004 -0.00015 1.96355 D64 -1.21670 -0.00000 -0.00061 0.00041 -0.00021 -1.21691 D65 -2.13079 -0.00000 0.00000 -0.00019 -0.00019 -2.13098 D66 0.97199 -0.00001 -0.00051 0.00026 -0.00025 0.97175 D67 -0.07341 0.00000 -0.00025 0.00011 -0.00014 -0.07355 D68 3.02937 -0.00000 -0.00076 0.00056 -0.00020 3.02917 D69 -0.00037 0.00001 0.00003 -0.00012 -0.00009 -0.00046 D70 -3.14116 -0.00000 -0.00012 0.00005 -0.00007 -3.14123 D71 3.13611 0.00001 0.00017 -0.00022 -0.00005 3.13605 D72 -0.00469 0.00000 0.00002 -0.00005 -0.00003 -0.00472 D73 3.14077 0.00000 0.00001 0.00007 0.00008 3.14085 D74 0.00689 0.00000 0.00009 -0.00001 0.00008 0.00697 D75 0.00418 -0.00000 -0.00013 0.00017 0.00004 0.00422 D76 -3.12970 0.00000 -0.00005 0.00009 0.00004 -3.12966 D77 -3.13896 -0.00001 -0.00007 0.00009 0.00002 -3.13894 D78 0.00281 -0.00001 -0.00009 0.00009 0.00001 0.00281 D79 0.00185 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3.14097 0.00000 -0.00025 0.00028 0.00003 3.14100 D98 -0.00214 0.00000 -0.00003 0.00000 -0.00002 -0.00216 D99 -0.00171 0.00000 -0.00013 0.00014 0.00002 -0.00169 D100 3.13836 -0.00000 0.00010 -0.00013 -0.00003 3.13833 D101 -3.13680 -0.00000 -0.00002 -0.00011 -0.00013 -3.13693 D102 0.01133 -0.00000 -0.00007 -0.00018 -0.00025 0.01108 D103 0.00397 -0.00000 -0.00011 -0.00000 -0.00011 0.00386 D104 -3.13108 -0.00000 -0.00016 -0.00008 -0.00023 -3.13132 D105 3.13768 0.00000 -0.00000 0.00011 0.00011 3.13779 D106 -0.00192 0.00000 0.00000 0.00009 0.00010 -0.00182 D107 -0.00311 0.00000 0.00009 0.00000 0.00009 -0.00302 D108 3.14048 0.00000 0.00009 -0.00001 0.00008 3.14056 D109 -0.00219 0.00000 0.00006 0.00003 0.00009 -0.00210 D110 -3.14058 -0.00000 -0.00000 -0.00001 -0.00002 -3.14060 D111 3.13297 0.00000 0.00011 0.00010 0.00021 3.13317 D112 -0.00543 0.00000 0.00005 0.00006 0.00010 -0.00532 D113 0.00048 -0.00000 -0.00002 -0.00002 -0.00004 0.00043 D114 -3.14000 0.00000 -0.00002 -0.00000 -0.00002 -3.14002 D115 3.14005 -0.00000 -0.00002 -0.00001 -0.00003 3.14002 D116 -0.00043 0.00000 -0.00002 0.00001 -0.00001 -0.00044 D117 -0.00052 -0.00000 0.00001 -0.00005 -0.00004 -0.00055 D118 -3.14102 -0.00001 -0.00005 -0.00004 -0.00009 -3.14112 D119 3.13789 -0.00000 0.00007 -0.00001 0.00006 3.13795 D120 -0.00262 -0.00000 0.00001 -0.00000 0.00001 -0.00261 D121 0.00136 0.00000 -0.00003 0.00004 0.00002 0.00138 D122 -3.14132 0.00000 0.00003 0.00004 0.00007 -3.14124 D123 -3.14133 0.00000 -0.00003 0.00002 -0.00001 -3.14134 D124 -0.00083 0.00000 0.00003 0.00002 0.00005 -0.00078 Item Value Threshold Converged? Maximum Force 0.000103 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.007512 0.000006 NO RMS Displacement 0.001360 0.000004 NO Predicted change in Energy=-4.235277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759448 -1.784661 2.575878 2 9 0 -3.574693 -1.117753 1.752382 3 9 0 -7.052180 -1.124792 -1.405060 4 8 0 -0.881614 0.260701 -1.288280 5 7 0 -2.111646 2.064373 0.699510 6 7 0 1.548958 -1.025397 0.244999 7 7 0 -1.791028 2.766122 -0.423669 8 7 0 -3.439453 3.816664 0.716264 9 7 0 8.657379 1.020044 -1.648728 10 6 0 -1.570851 -0.222208 -0.150879 11 6 0 -0.894341 -1.581038 0.259498 12 6 0 -1.432684 0.810517 1.004020 13 6 0 -3.057568 -0.468701 -0.480031 14 6 0 -0.816267 -2.552655 -0.932606 15 6 0 0.477310 -1.407363 0.872499 16 6 0 -3.986320 -0.900292 0.472115 17 6 0 -3.548402 -0.271894 -1.776844 18 6 0 2.662552 -0.995946 1.067513 19 6 0 -5.327064 -1.128031 0.196188 20 6 0 -4.886641 -0.486942 -2.106210 21 6 0 -3.095326 2.707550 1.358872 22 6 0 2.421957 -1.375927 2.366698 23 6 0 -5.754178 -0.911563 -1.108430 24 6 0 3.956601 -0.572097 0.502236 25 6 0 -2.618455 3.802152 -0.366370 26 6 0 5.143969 -0.615786 1.255691 27 6 0 4.017965 -0.108933 -0.824361 28 6 0 6.352051 -0.207555 0.708559 29 6 0 5.221658 0.301157 -1.382393 30 6 0 6.400273 0.255754 -0.618541 31 6 0 7.644803 0.677474 -1.187450 32 1 0 -1.536671 -2.020194 1.027500 33 1 0 -0.372657 1.023413 1.156208 34 1 0 -1.859046 0.427090 1.930027 35 1 0 -0.163586 -2.150550 -1.708272 36 1 0 -1.808005 -2.722020 -1.358870 37 1 0 -0.415591 -3.515026 -0.603076 38 1 0 -1.063103 1.219486 -1.358019 39 1 0 -2.850648 0.051523 -2.539507 40 1 0 -6.007294 -1.460604 0.970491 41 1 0 -5.254460 -0.331219 -3.113740 42 1 0 -3.516384 2.342243 2.284794 43 1 0 3.110923 -1.433910 3.196193 44 1 0 -2.621689 4.568308 -1.129159 45 1 0 5.130758 -0.976987 2.278243 46 1 0 3.106473 -0.074439 -1.408649 47 1 0 7.260399 -0.247027 1.299616 48 1 0 5.255967 0.657753 -2.406072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461803 0.000000 3 F 8.792316 4.697064 0.000000 4 O 4.669937 4.289340 6.325276 0.000000 5 N 5.155483 3.657181 6.245708 2.952545 0.000000 6 N 2.575424 5.341585 8.758547 3.148440 4.811786 7 N 6.017628 4.795951 6.616801 2.802092 1.362637 8 N 7.243188 5.043838 6.478410 4.817220 2.198608 9 N 9.385680 12.874832 15.857173 9.575955 11.071438 10 C 3.912385 2.905131 5.694962 1.414896 2.498815 11 C 2.853437 3.102841 6.395146 2.405781 3.868393 12 C 3.743145 2.977662 6.413097 2.420870 1.458037 13 C 5.063590 2.381670 4.152476 2.433120 2.950008 14 C 3.922009 4.108165 6.414718 2.836503 5.065448 15 C 1.767331 4.156536 7.871489 3.049275 4.334232 16 C 5.265952 1.362282 3.601899 3.753145 3.515018 17 C 6.308108 3.629271 3.625205 2.762990 3.695233 18 C 2.553242 6.275915 10.025280 4.437346 5.682777 19 C 6.568082 2.343640 2.353728 4.888174 4.558913 20 C 7.448782 4.124060 2.363899 4.155506 4.699136 21 C 6.043207 3.875253 6.163023 4.230249 1.347613 22 C 1.724749 6.033560 10.200417 5.191435 5.930323 23 C 7.534172 3.602349 1.348431 5.014821 5.039135 24 C 3.999012 7.653822 11.186443 5.225689 6.619178 25 C 7.160973 5.441412 6.709066 4.050729 2.100674 26 C 4.725800 8.747212 12.493387 6.599066 7.754775 27 C 4.998763 8.081199 11.131814 4.935355 6.679639 28 C 6.103389 10.022887 13.600813 7.518812 8.763327 29 C 6.319009 9.445417 12.356413 6.104131 7.824359 30 C 6.796067 10.344454 13.545959 7.312623 8.801200 31 C 8.223920 11.736376 14.808674 8.537192 10.033564 32 H 2.779408 2.343797 6.094254 3.315784 4.137858 33 H 3.344010 3.897826 7.469331 2.610803 2.077560 34 H 3.487905 2.315500 6.363944 3.367575 2.063656 35 H 4.397705 4.967740 6.971143 2.550703 5.230481 36 H 4.790898 3.921065 5.482212 3.124069 5.219070 37 H 3.805342 4.612486 7.099345 3.865591 5.975201 38 H 5.274670 4.630914 6.431710 0.978300 2.459004 39 H 6.524687 4.506857 4.508166 2.342311 3.884447 40 H 6.962117 2.578071 2.616830 5.859824 5.260700 41 H 8.405435 5.207629 2.604062 4.775401 5.491541 42 H 5.949690 3.501205 6.175533 4.903233 2.136265 43 H 2.457083 6.847044 11.160455 6.238795 6.763626 44 H 8.094418 6.445369 7.219194 4.648512 3.142270 45 H 4.455253 8.722454 12.728414 7.099336 8.012158 46 H 4.930501 7.464489 10.212810 4.003954 6.020600 47 H 6.801142 10.879448 14.592315 8.558468 9.671501 48 H 7.141702 9.920973 12.476777 6.251160 8.118186 6 7 8 9 10 6 N 0.000000 7 N 5.096885 0.000000 8 N 6.967919 2.262828 0.000000 9 N 7.635423 10.663901 12.639130 0.000000 10 C 3.245772 3.008822 4.533884 10.411697 0.000000 11 C 2.505725 4.490943 5.985100 10.081782 1.572416 12 C 3.582859 2.447672 3.625858 10.435054 1.555443 13 C 4.696345 3.474389 4.465570 11.866853 1.542539 14 C 3.051813 5.431258 7.082945 10.150221 2.571279 15 C 1.299263 4.923757 6.531148 8.897327 2.578150 16 C 5.541348 4.366271 4.754824 12.963364 2.585036 17 C 5.535223 3.761514 4.789965 12.274633 2.560652 18 C 1.384735 6.017571 7.779400 6.883323 4.472679 19 C 6.876960 5.296433 5.318230 14.268237 3.879447 20 C 6.872776 4.795434 5.346190 13.635278 3.858480 21 C 6.061764 2.209542 1.327216 12.248241 3.631371 22 C 2.320906 6.533909 8.002691 7.793896 4.859195 23 C 7.428359 5.449845 5.571678 14.550464 4.346532 24 C 2.463412 6.710905 8.602828 5.409147 5.576890 25 C 6.406741 1.327131 1.358802 11.684563 4.164059 26 C 3.756778 7.896312 9.675367 4.843103 6.871837 27 C 2.842435 6.493913 8.567200 4.845445 5.630388 28 C 4.894227 8.742679 10.586214 3.518287 7.969392 29 C 4.230470 7.494863 9.580083 3.520215 6.923057 30 C 5.091396 8.569559 10.549028 2.596142 7.999123 31 C 6.489299 9.694365 11.676445 1.164235 9.317305 32 H 3.335121 5.007935 6.147062 10.969225 2.150000 33 H 2.953054 2.746785 4.171456 9.455645 2.166961 34 H 4.069832 3.318973 3.931936 11.124491 2.198822 35 H 2.830908 5.335956 7.226155 9.373668 2.850327 36 H 4.089024 5.567278 7.051397 11.118063 2.786493 37 H 3.282824 6.432482 8.039781 10.197011 3.518772 38 H 3.798951 1.948067 4.085954 9.726873 1.947685 39 H 5.316932 3.601196 5.012288 11.583014 2.723665 40 H 7.603465 6.130725 5.874351 15.101873 4.740583 41 H 7.619022 5.368926 5.930272 14.053876 4.728573 42 H 6.415564 3.239182 2.154095 12.861622 4.036585 43 H 3.363951 7.400865 8.753628 7.762623 5.881337 44 H 7.111409 2.106084 2.153901 11.835435 5.001034 45 H 4.118946 8.319995 9.943208 5.643252 7.168116 46 H 2.462666 5.746694 7.906016 5.662870 4.845738 47 H 5.859918 9.694180 11.460398 3.499965 8.949611 48 H 4.858301 7.618089 9.764119 3.503489 7.243319 11 12 13 14 15 11 C 0.000000 12 C 2.561964 0.000000 13 C 2.542390 2.545398 0.000000 14 C 1.539885 3.929556 3.093722 0.000000 15 C 1.512402 2.929908 3.899459 2.498688 0.000000 16 C 3.173162 3.119431 1.398368 3.840935 4.510147 17 C 3.592295 3.658016 1.400491 3.657755 4.951229 18 C 3.694146 4.476416 5.949173 4.304185 2.232169 19 C 4.456260 4.424562 2.458170 4.863231 5.850314 20 C 4.767817 4.825635 2.447510 4.713010 6.204180 21 C 4.944183 2.547359 3.670362 6.173714 5.471087 22 C 3.934488 4.636344 6.241163 4.770345 2.452605 23 C 5.092881 5.109140 2.804054 5.206444 6.557540 24 C 4.960698 5.586394 7.083368 5.362989 3.597253 25 C 5.687092 3.497699 4.294871 6.629636 6.185273 26 C 6.195587 6.734244 8.384484 6.638111 4.748803 27 C 5.241431 5.822194 7.093036 5.417869 4.135395 28 C 7.389067 7.856581 9.487985 7.718659 5.998249 29 C 6.606354 7.087643 8.363762 6.693511 5.523805 30 C 7.573385 8.018459 9.486557 7.750113 6.330138 31 C 8.950504 9.339219 10.786793 9.060264 7.743571 32 H 1.093286 2.832718 2.644411 2.155113 2.110854 33 H 2.803464 1.091854 3.480292 4.165117 2.590676 34 H 2.784583 1.089170 2.836772 4.261565 3.153116 35 H 2.174963 4.211300 3.565434 1.090568 2.761060 36 H 2.180765 4.266489 2.722355 1.092670 3.453982 37 H 2.171070 4.725204 4.034263 1.093292 2.723387 38 H 3.238484 2.425504 2.756579 3.804071 3.774707 39 H 3.785079 3.891436 2.134220 3.674586 4.984520 40 H 5.163555 5.107462 3.433478 5.635700 6.485563 41 H 5.652558 5.732842 3.432442 5.421224 7.064090 42 H 5.135083 2.885893 3.969405 6.449986 5.657182 43 H 4.968699 5.521544 7.245449 5.807013 3.512290 44 H 6.536556 4.481649 5.097334 7.348898 7.022754 45 H 6.382948 6.920808 8.655351 6.939696 4.880155 46 H 4.589016 5.216135 6.246053 4.664340 3.727307 47 H 8.328339 8.762161 10.472666 8.690874 6.894861 48 H 7.067088 7.509335 8.607752 7.024945 6.152178 16 17 18 19 20 16 C 0.000000 17 C 2.375810 0.000000 18 C 6.676164 6.869540 0.000000 19 C 1.387657 2.790961 8.038073 0.000000 20 C 2.762100 1.394852 8.204994 2.430228 0.000000 21 C 3.820567 4.349147 6.852294 4.587393 5.041864 22 C 6.699380 7.350715 1.374828 8.051080 8.614686 23 C 2.371407 2.391944 8.693860 1.389718 1.388700 24 C 7.949756 7.849166 1.474363 9.305329 9.220313 25 C 4.968610 4.410452 7.277830 5.653294 5.154420 26 C 9.168267 9.212592 2.517411 10.536957 10.579798 27 C 8.147128 7.627824 2.490607 9.455667 9.004335 28 C 10.364251 10.207857 3.789829 11.726530 11.589184 29 C 9.469400 8.797610 3.772736 10.761507 10.164779 30 C 10.507488 10.029767 4.287200 11.836768 11.408733 31 C 11.854388 11.248846 5.719092 13.169800 12.618918 32 H 2.750167 3.868845 4.322518 3.981722 4.836663 33 H 4.150565 4.512868 3.646666 5.486028 5.770668 34 H 2.900473 4.133206 4.818072 4.177528 5.127670 35 H 4.574989 3.871825 4.126155 5.597679 5.023265 36 H 3.378796 3.034271 5.371457 4.164467 3.877124 37 H 4.554446 4.659414 4.314116 5.518979 5.605265 38 H 4.048215 2.928539 4.967077 5.109575 4.253367 39 H 3.356423 1.083105 6.671069 3.874018 2.150107 40 H 2.155612 3.873891 8.682831 1.082988 3.416134 41 H 3.845826 2.168281 8.977963 3.405261 1.083815 42 H 3.744420 4.830284 7.127730 4.436625 5.400261 43 H 7.620776 8.392139 2.219037 8.960648 9.642265 44 H 5.859341 4.970498 7.981823 6.443903 5.624962 45 H 9.294573 9.605660 2.749229 10.664136 10.945860 46 H 7.384241 6.667977 2.679108 8.649283 8.034092 47 H 11.296027 11.238123 4.664220 12.666410 12.617758 48 H 9.804659 8.875646 4.639646 11.043610 10.211403 21 22 23 24 25 21 C 0.000000 22 C 6.937645 0.000000 23 C 5.123968 8.896141 0.000000 24 C 7.824295 2.545092 9.849300 0.000000 25 C 2.098099 7.725795 5.709861 7.944803 0.000000 26 C 8.884886 3.036691 11.155543 1.406928 9.077691 27 C 7.956004 3.786208 9.809163 1.406466 7.716762 28 C 9.908263 4.422686 12.262049 2.431798 9.884492 29 C 9.081712 4.970575 11.046027 2.432030 8.646192 30 C 10.004392 5.234599 12.220200 2.813008 9.694224 31 C 11.222982 6.642781 13.493108 4.244914 10.759751 32 H 4.989066 4.228388 4.855783 5.705166 6.083818 33 H 3.207853 3.877110 6.150893 4.660022 3.883715 34 H 2.656145 4.665677 5.118228 6.071138 4.152250 35 H 6.450086 4.887786 5.757570 4.934957 6.577365 36 H 6.206734 5.795205 4.348880 6.427796 6.648812 37 H 7.053416 4.631089 5.961033 5.385036 7.645242 38 H 3.704829 5.723227 5.158473 5.645152 3.173744 39 H 4.723527 7.342263 3.377277 7.481961 4.340928 40 H 5.099402 8.544521 2.165047 10.014385 6.400627 41 H 5.822391 9.489678 2.146575 9.898330 5.619726 42 H 1.080773 7.006811 5.206625 8.216836 3.156942 43 H 7.684073 1.079861 9.868771 2.952168 8.540139 44 H 3.142777 8.543612 6.312044 8.506416 1.081135 45 H 9.060326 2.739448 11.399809 2.167206 9.480741 46 H 7.339002 4.051626 8.905169 2.149851 6.992074 47 H 10.769127 5.081693 13.252151 3.414172 10.805699 48 H 9.387256 5.911581 11.196870 3.414548 8.720903 26 27 28 29 30 26 C 0.000000 27 C 2.418967 0.000000 28 C 1.387613 2.794195 0.000000 29 C 2.793977 1.388686 2.430773 0.000000 30 C 2.418808 2.418832 1.406477 1.405227 0.000000 31 C 3.727684 3.728836 2.459539 2.459929 1.431907 32 H 6.830474 6.159244 8.100575 7.541304 8.419292 33 H 5.755869 4.947972 6.851084 6.185669 7.043551 34 H 7.112281 6.512545 8.325675 7.818207 8.645283 35 H 6.269826 4.736546 7.215942 5.926037 7.075455 36 H 7.720239 6.407484 8.785403 7.652209 8.763050 37 H 6.539825 5.595253 7.645961 6.851946 7.789417 38 H 6.980505 5.278896 7.828901 6.351547 7.561586 39 H 8.874837 7.081336 9.762516 8.158636 9.450468 40 H 11.186855 10.273964 12.425463 11.607292 12.626109 41 H 11.282740 9.553457 12.220325 10.637035 11.933288 42 H 9.209273 8.511259 10.313680 9.693693 10.541484 43 H 2.927140 4.329335 4.265815 5.331895 5.312907 44 H 9.636793 8.127392 10.330251 8.932570 10.012724 45 H 1.084551 3.408515 2.132484 3.878423 3.394507 46 H 3.397522 1.083236 3.877378 2.148434 3.403295 47 H 2.148765 3.878625 1.084437 3.413231 2.161466 48 H 3.878525 2.149945 3.413369 1.084554 2.160164 31 32 33 34 35 31 C 0.000000 32 H 9.822570 0.000000 33 H 8.360147 3.261141 0.000000 34 H 10.005224 2.628247 1.778694 0.000000 35 H 8.321052 3.063789 4.280537 4.770328 0.000000 36 H 10.046965 2.502188 4.734354 4.553717 1.775604 37 H 9.104312 2.479944 4.867684 4.903106 1.773910 38 H 8.726425 4.050987 2.614670 3.474574 3.505560 39 H 10.600677 4.329214 4.554484 4.593589 3.572167 40 H 13.985987 4.505870 6.160679 4.657473 6.465348 41 H 13.081247 5.815880 6.625669 6.127271 5.585902 42 H 11.806779 4.952869 3.591106 2.557429 6.882661 43 H 6.650588 5.162082 4.726024 5.455923 5.940519 44 H 10.979200 7.016895 4.779888 5.204799 7.177792 45 H 4.590064 6.863471 5.962225 7.137930 6.730499 46 H 4.605512 5.592814 4.459609 6.004554 3.885009 47 H 2.681038 8.978119 7.739388 9.166032 8.233247 48 H 2.681785 8.068503 6.671203 8.335369 6.143699 36 37 38 39 40 36 H 0.000000 37 H 1.771693 0.000000 38 H 4.011278 4.837852 0.000000 39 H 3.189600 4.732815 2.440363 0.000000 40 H 4.964990 6.161486 6.086860 4.956918 0.000000 41 H 4.546818 6.313058 4.801533 2.500909 4.303860 42 H 6.468509 7.229268 4.533129 5.381867 4.732195 43 H 6.826689 5.585857 6.723381 8.405064 9.385966 44 H 7.339192 8.395470 3.700835 4.737389 7.226246 45 H 8.026216 6.745786 7.510712 9.379306 11.224985 46 H 5.582495 4.989140 4.366025 6.064816 9.520636 47 H 9.768781 8.556920 8.859705 10.819486 13.327145 48 H 7.900581 7.268386 6.429977 8.130345 11.947789 41 42 43 44 45 41 H 0.000000 42 H 6.269966 0.000000 43 H 10.536167 7.681874 0.000000 44 H 5.905541 4.172639 9.359388 0.000000 45 H 11.719353 9.262311 2.265202 10.122308 0.000000 46 H 8.536889 7.958902 4.801328 7.378690 4.301801 47 H 13.270512 11.127172 4.714217 11.257978 2.454776 48 H 10.580545 10.089394 6.353081 8.887093 4.962949 46 47 48 46 H 0.000000 47 H 4.961813 0.000000 48 H 2.480178 4.309119 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2692267 0.0622250 0.0589860 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2819488166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.000015 -0.000044 0.000001 Rot= 1.000000 -0.000031 0.000001 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3603 785. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3162 598. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967644 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 0.000020363 -0.000016776 0.000057948 2 9 -0.000005929 0.000003638 -0.000000670 3 9 0.000002752 -0.000000446 -0.000003766 4 8 -0.000020752 -0.000042098 -0.000003110 5 7 0.000026368 -0.000021191 -0.000035372 6 7 -0.000001336 0.000005010 -0.000038635 7 7 -0.000024097 -0.000025390 0.000030799 8 7 -0.000060537 0.000059798 0.000025893 9 7 0.000028058 0.000037727 -0.000035640 10 6 0.000034156 0.000026284 -0.000047552 11 6 -0.000005352 -0.000021304 0.000034178 12 6 0.000001628 -0.000005431 0.000033750 13 6 0.000000101 -0.000012045 0.000071719 14 6 0.000000526 0.000017776 0.000017966 15 6 0.000000880 0.000029051 -0.000061427 16 6 0.000012167 0.000012768 -0.000035506 17 6 -0.000009101 -0.000003949 -0.000010965 18 6 0.000015143 0.000008774 0.000005467 19 6 0.000005466 -0.000004063 0.000004675 20 6 0.000029596 0.000013339 -0.000013712 21 6 0.000001771 0.000023047 -0.000029721 22 6 -0.000023648 -0.000010879 -0.000015865 23 6 -0.000022820 -0.000004640 0.000017264 24 6 -0.000031151 0.000004583 -0.000006894 25 6 0.000018811 -0.000019903 0.000031158 26 6 -0.000012623 -0.000011253 0.000025272 27 6 0.000005062 -0.000019600 0.000016919 28 6 0.000056216 0.000011045 -0.000000430 29 6 -0.000008473 0.000014813 -0.000032415 30 6 -0.000011802 0.000019003 -0.000010885 31 6 -0.000028737 -0.000060663 0.000062588 32 1 -0.000004053 0.000007587 -0.000019952 33 1 -0.000002335 -0.000009653 0.000007800 34 1 0.000010983 -0.000002081 0.000000952 35 1 0.000005289 -0.000002287 -0.000017840 36 1 0.000003311 0.000003343 0.000002255 37 1 0.000002813 0.000004000 -0.000001096 38 1 0.000008330 0.000001262 0.000002495 39 1 -0.000008986 -0.000001857 -0.000008179 40 1 0.000000418 -0.000000622 -0.000000540 41 1 0.000000451 0.000002372 -0.000000653 42 1 0.000009153 -0.000008121 -0.000012085 43 1 -0.000014117 -0.000011205 0.000000038 44 1 -0.000000918 -0.000003672 0.000010936 45 1 0.000007971 0.000011815 -0.000020163 46 1 -0.000000184 0.000003292 -0.000001789 47 1 -0.000008858 -0.000000329 -0.000005129 48 1 -0.000001972 -0.000000870 0.000009919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071719 RMS 0.000021883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065018 RMS 0.000014286 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= -3.29D-07 DEPred=-4.24D-07 R= 7.77D-01 Trust test= 7.77D-01 RLast= 6.76D-03 DXMaxT set to 3.40D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00182 0.00244 0.00376 0.00626 0.00711 Eigenvalues --- 0.00948 0.01050 0.01173 0.01445 0.01476 Eigenvalues --- 0.01582 0.01667 0.01726 0.01740 0.01904 Eigenvalues --- 0.02010 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 0.02326 0.02406 0.02439 0.02498 Eigenvalues --- 0.02881 0.03005 0.03753 0.04787 0.04911 Eigenvalues --- 0.05035 0.05473 0.05520 0.05620 0.05789 Eigenvalues --- 0.06441 0.06643 0.07942 0.09377 0.12859 Eigenvalues --- 0.14714 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16008 Eigenvalues --- 0.16017 0.16083 0.16100 0.16185 0.17051 Eigenvalues --- 0.17630 0.18973 0.19354 0.21883 0.22222 Eigenvalues --- 0.22533 0.23019 0.23240 0.23635 0.24104 Eigenvalues --- 0.24167 0.24607 0.24861 0.24930 0.25000 Eigenvalues --- 0.25004 0.25043 0.25151 0.25422 0.25635 Eigenvalues --- 0.26253 0.26954 0.27485 0.28465 0.29153 Eigenvalues --- 0.30644 0.31502 0.32291 0.33109 0.34420 Eigenvalues --- 0.34522 0.34577 0.34637 0.34842 0.35105 Eigenvalues --- 0.35266 0.35423 0.35436 0.35526 0.35572 Eigenvalues --- 0.35592 0.35633 0.35674 0.35885 0.36015 Eigenvalues --- 0.36339 0.38842 0.40722 0.41127 0.41662 Eigenvalues --- 0.42244 0.42434 0.43183 0.44875 0.45367 Eigenvalues --- 0.45858 0.46133 0.46695 0.46839 0.46969 Eigenvalues --- 0.47314 0.47530 0.48030 0.48628 0.51220 Eigenvalues --- 0.51797 0.52433 0.53638 0.54345 0.59043 Eigenvalues --- 0.60646 0.64668 1.25851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.90915756D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00801 0.17977 0.15761 -0.23426 -0.08776 RFO-DIIS coefs: -0.02202 0.01200 -0.01624 0.00289 Iteration 1 RMS(Cart)= 0.00132132 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33977 0.00004 -0.00010 0.00014 0.00004 3.33981 R2 3.25930 -0.00003 0.00012 -0.00013 -0.00001 3.25929 R3 2.57434 -0.00000 0.00003 -0.00002 0.00001 2.57435 R4 2.54816 -0.00000 -0.00008 0.00003 -0.00004 2.54812 R5 2.67377 -0.00002 -0.00000 -0.00004 -0.00004 2.67373 R6 1.84872 -0.00000 0.00003 -0.00002 0.00002 1.84873 R7 2.57501 -0.00006 0.00011 -0.00018 -0.00007 2.57494 R8 2.75529 0.00002 0.00004 -0.00000 0.00004 2.75533 R9 2.54662 0.00003 -0.00003 0.00007 0.00004 2.54666 R10 2.45525 0.00001 -0.00005 0.00005 0.00000 2.45525 R11 2.61677 0.00001 -0.00005 0.00005 -0.00001 2.61676 R12 2.50791 0.00002 -0.00001 0.00002 0.00002 2.50793 R13 2.50807 0.00001 -0.00001 -0.00001 -0.00003 2.50805 R14 2.56776 0.00001 -0.00007 0.00005 -0.00001 2.56775 R15 2.20009 0.00005 -0.00004 0.00005 0.00001 2.20010 R16 2.97144 -0.00002 0.00016 -0.00018 -0.00002 2.97142 R17 2.93936 0.00002 -0.00002 0.00006 0.00004 2.93940 R18 2.91498 -0.00001 -0.00003 0.00006 0.00003 2.91501 R19 2.90996 -0.00002 0.00005 -0.00005 -0.00001 2.90995 R20 2.85803 -0.00002 0.00007 -0.00008 -0.00002 2.85801 R21 2.06601 -0.00001 0.00004 -0.00006 -0.00002 2.06599 R22 2.06330 -0.00000 0.00001 -0.00000 0.00001 2.06331 R23 2.05823 -0.00000 0.00005 -0.00006 -0.00001 2.05822 R24 2.64253 -0.00003 0.00003 -0.00003 0.00000 2.64253 R25 2.64655 0.00002 -0.00007 0.00007 0.00001 2.64655 R26 2.06088 0.00001 -0.00005 0.00005 0.00001 2.06088 R27 2.06485 -0.00000 0.00002 -0.00003 -0.00001 2.06483 R28 2.06602 -0.00000 0.00001 -0.00002 -0.00001 2.06601 R29 2.62229 0.00000 -0.00003 -0.00000 -0.00003 2.62226 R30 2.63589 -0.00002 0.00003 -0.00004 -0.00001 2.63588 R31 2.04677 -0.00000 0.00001 -0.00001 0.00000 2.04677 R32 2.59805 0.00001 -0.00001 0.00002 0.00001 2.59806 R33 2.78614 -0.00001 0.00004 -0.00002 0.00002 2.78616 R34 2.62619 0.00000 0.00003 0.00000 0.00004 2.62622 R35 2.04655 -0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62426 0.00002 -0.00003 0.00004 0.00001 2.62427 R37 2.04811 0.00000 0.00000 0.00001 0.00001 2.04812 R38 2.04237 -0.00001 0.00004 -0.00006 -0.00002 2.04235 R39 2.04064 -0.00001 0.00001 -0.00002 -0.00001 2.04063 R40 2.65871 0.00002 -0.00005 0.00008 0.00002 2.65873 R41 2.65784 -0.00001 0.00001 0.00002 0.00003 2.65786 R42 2.04305 -0.00001 0.00003 -0.00005 -0.00001 2.04304 R43 2.62221 0.00002 -0.00004 0.00004 0.00000 2.62221 R44 2.04951 -0.00002 0.00006 -0.00008 -0.00002 2.04948 R45 2.62424 0.00000 -0.00000 -0.00002 -0.00002 2.62422 R46 2.04702 0.00000 0.00000 -0.00001 -0.00001 2.04701 R47 2.65786 -0.00001 -0.00000 0.00002 0.00002 2.65787 R48 2.04929 -0.00001 0.00002 -0.00003 -0.00000 2.04928 R49 2.65549 0.00001 -0.00004 0.00005 0.00001 2.65551 R50 2.04951 -0.00001 0.00003 -0.00003 0.00000 2.04951 R51 2.70591 -0.00002 0.00005 -0.00008 -0.00003 2.70588 A1 1.55719 -0.00002 0.00006 -0.00010 -0.00004 1.55716 A2 1.87699 0.00001 0.00010 -0.00018 -0.00008 1.87691 A3 2.10070 0.00003 0.00019 -0.00005 0.00014 2.10084 A4 1.90631 -0.00003 -0.00007 0.00003 -0.00005 1.90627 A5 2.27596 -0.00001 -0.00010 0.00002 -0.00008 2.27589 A6 1.96350 -0.00003 0.00013 -0.00015 -0.00003 1.96347 A7 1.79235 0.00001 0.00024 -0.00025 -0.00001 1.79234 A8 1.79280 -0.00007 0.00036 -0.00046 -0.00011 1.79269 A9 1.87042 -0.00002 0.00009 -0.00015 -0.00006 1.87036 A10 1.90392 0.00004 0.00002 0.00016 0.00017 1.90409 A11 1.93104 -0.00001 0.00002 0.00001 0.00003 1.93107 A12 1.91959 -0.00002 0.00016 -0.00024 -0.00008 1.91951 A13 1.90950 0.00002 -0.00009 0.00003 -0.00006 1.90944 A14 1.92852 -0.00001 -0.00019 0.00018 -0.00001 1.92851 A15 1.94446 0.00001 -0.00006 0.00005 -0.00001 1.94445 A16 1.97876 -0.00001 0.00015 -0.00019 -0.00004 1.97872 A17 1.85218 -0.00000 0.00005 -0.00008 -0.00003 1.85215 A18 1.91798 -0.00001 0.00003 -0.00004 -0.00001 1.91797 A19 1.89669 -0.00000 -0.00001 0.00006 0.00005 1.89674 A20 1.86947 0.00001 -0.00016 0.00021 0.00005 1.86952 A21 1.95469 0.00003 0.00008 -0.00002 0.00007 1.95476 A22 1.88970 0.00000 0.00008 0.00003 0.00011 1.88981 A23 1.87340 -0.00001 -0.00013 0.00003 -0.00010 1.87331 A24 1.89567 -0.00001 0.00002 0.00002 0.00004 1.89572 A25 1.94202 -0.00001 -0.00014 0.00005 -0.00009 1.94193 A26 1.90729 -0.00000 0.00009 -0.00013 -0.00003 1.90726 A27 2.14619 0.00003 -0.00013 0.00016 0.00003 2.14621 A28 2.10938 -0.00002 0.00008 -0.00009 -0.00002 2.10936 A29 2.02761 -0.00001 0.00006 -0.00006 -0.00001 2.02760 A30 1.92657 0.00002 -0.00020 0.00023 0.00003 1.92659 A31 1.93241 -0.00001 0.00003 -0.00006 -0.00003 1.93238 A32 1.91841 -0.00001 0.00006 -0.00009 -0.00003 1.91838 A33 1.89957 -0.00000 0.00004 -0.00003 0.00001 1.89958 A34 1.89611 -0.00000 0.00006 -0.00004 0.00002 1.89613 A35 1.88996 0.00000 0.00001 -0.00001 0.00000 1.88997 A36 1.97858 0.00002 -0.00008 0.00012 0.00003 1.97862 A37 2.10705 -0.00003 0.00013 -0.00014 -0.00001 2.10704 A38 2.19698 0.00001 -0.00005 0.00003 -0.00002 2.19696 A39 2.08115 0.00000 -0.00003 0.00004 0.00001 2.08116 A40 2.04050 -0.00001 0.00007 -0.00008 -0.00001 2.04048 A41 2.16154 0.00001 -0.00004 0.00005 0.00000 2.16154 A42 2.13321 0.00001 -0.00004 0.00005 0.00001 2.13322 A43 2.05805 0.00001 -0.00009 0.00009 -0.00000 2.05805 A44 2.09190 -0.00002 0.00013 -0.00014 -0.00001 2.09189 A45 1.99840 0.00000 -0.00002 0.00003 0.00000 1.99840 A46 2.07627 -0.00001 -0.00003 0.00002 -0.00000 2.07626 A47 2.20851 0.00000 0.00005 -0.00005 0.00000 2.20851 A48 2.04660 0.00000 0.00002 -0.00001 0.00001 2.04661 A49 2.11192 -0.00000 0.00003 -0.00001 0.00002 2.11195 A50 2.12466 -0.00000 -0.00005 0.00001 -0.00003 2.12463 A51 2.06785 -0.00000 0.00002 -0.00002 0.00000 2.06785 A52 2.12111 -0.00000 0.00003 -0.00001 0.00001 2.12113 A53 2.09422 0.00000 -0.00005 0.00003 -0.00002 2.09421 A54 1.92965 0.00005 -0.00016 0.00025 0.00009 1.92974 A55 2.14389 -0.00004 0.00009 -0.00017 -0.00008 2.14381 A56 2.20962 -0.00001 0.00007 -0.00008 -0.00001 2.20961 A57 1.92708 0.00002 -0.00008 0.00011 0.00003 1.92711 A58 2.10494 -0.00003 0.00010 -0.00016 -0.00005 2.10489 A59 2.25116 0.00000 -0.00002 0.00005 0.00003 2.25118 A60 2.06886 0.00001 -0.00002 0.00003 0.00001 2.06887 A61 2.08477 -0.00000 0.00004 -0.00002 0.00001 2.08478 A62 2.12955 -0.00001 -0.00002 -0.00001 -0.00002 2.12953 A63 2.12525 0.00002 0.00002 -0.00000 0.00001 2.12526 A64 2.08817 -0.00001 -0.00002 0.00001 -0.00002 2.08815 A65 2.06977 -0.00001 0.00001 -0.00000 0.00000 2.06977 A66 2.00363 0.00004 -0.00036 0.00044 0.00008 2.00371 A67 2.12307 -0.00002 0.00017 -0.00023 -0.00005 2.12301 A68 2.15648 -0.00002 0.00019 -0.00021 -0.00002 2.15646 A69 2.11117 0.00000 -0.00000 0.00001 0.00000 2.11117 A70 2.10015 0.00001 -0.00002 0.00006 0.00004 2.10019 A71 2.07184 -0.00001 0.00003 -0.00007 -0.00004 2.07180 A72 2.11074 0.00001 -0.00005 0.00005 0.00000 2.11074 A73 2.07434 -0.00000 -0.00006 0.00005 -0.00002 2.07433 A74 2.09810 -0.00001 0.00011 -0.00010 0.00001 2.09812 A75 2.09302 -0.00001 0.00006 -0.00008 -0.00002 2.09300 A76 2.09860 0.00000 0.00003 -0.00002 0.00001 2.09861 A77 2.09157 0.00001 -0.00009 0.00010 0.00001 2.09158 A78 2.09328 -0.00001 0.00008 -0.00010 -0.00001 2.09326 A79 2.09879 0.00000 -0.00001 0.00001 -0.00000 2.09879 A80 2.09112 0.00000 -0.00008 0.00009 0.00001 2.09113 A81 2.08839 0.00001 -0.00009 0.00012 0.00003 2.08842 A82 2.09636 -0.00002 0.00003 -0.00007 -0.00004 2.09632 A83 2.09844 0.00001 0.00006 -0.00005 0.00001 2.09845 A84 3.14031 0.00005 0.00007 0.00107 0.00114 3.14146 A85 3.14159 -0.00003 -0.00010 -0.00005 -0.00016 3.14144 D1 0.00640 0.00000 0.00003 0.00009 0.00011 0.00652 D2 3.11369 0.00000 -0.00014 0.00019 0.00004 3.11373 D3 -0.00376 -0.00000 0.00010 -0.00016 -0.00006 -0.00383 D4 3.13346 0.00000 0.00019 -0.00002 0.00018 3.13363 D5 -2.79352 0.00001 -0.00094 0.00025 -0.00069 -2.79421 D6 -0.71591 -0.00000 -0.00069 -0.00003 -0.00072 -0.71663 D7 1.40909 0.00000 -0.00089 0.00029 -0.00060 1.40849 D8 3.12046 0.00001 0.00076 0.00025 0.00101 3.12147 D9 -0.00160 0.00001 0.00001 0.00013 0.00015 -0.00145 D10 -0.99073 -0.00001 0.00087 -0.00041 0.00046 -0.99027 D11 1.09893 0.00000 0.00100 -0.00037 0.00062 1.09956 D12 -3.12717 -0.00001 0.00108 -0.00049 0.00059 -3.12658 D13 2.12664 -0.00001 0.00179 -0.00026 0.00153 2.12817 D14 -2.06688 0.00001 0.00193 -0.00023 0.00170 -2.06519 D15 -0.00980 -0.00000 0.00201 -0.00034 0.00167 -0.00814 D16 -0.00325 -0.00001 -0.00000 0.00002 0.00001 -0.00324 D17 -3.13860 -0.00000 -0.00017 -0.00000 -0.00017 -3.13877 D18 -3.12271 -0.00001 -0.00085 -0.00012 -0.00097 -3.12367 D19 0.02513 -0.00001 -0.00102 -0.00013 -0.00115 0.02398 D20 -0.00715 -0.00000 -0.00015 0.00001 -0.00013 -0.00729 D21 -3.11235 -0.00000 0.00003 -0.00009 -0.00006 -3.11240 D22 0.00424 0.00000 0.00023 -0.00014 0.00009 0.00432 D23 -3.13380 0.00000 -0.00002 0.00002 -0.00000 -3.13380 D24 0.00602 -0.00001 -0.00002 -0.00024 -0.00027 0.00575 D25 -3.14022 -0.00000 0.00006 -0.00001 0.00005 -3.14017 D26 0.00643 0.00000 -0.00001 -0.00016 -0.00017 0.00627 D27 3.14149 -0.00000 0.00016 -0.00014 0.00003 3.14152 D28 -0.00793 0.00000 0.00002 0.00026 0.00028 -0.00765 D29 3.13842 -0.00000 -0.00006 0.00001 -0.00005 3.13837 D30 -0.91926 0.00002 0.00017 0.00003 0.00020 -0.91905 D31 1.25514 0.00001 0.00027 -0.00012 0.00015 1.25528 D32 -2.98082 0.00002 0.00019 -0.00002 0.00017 -2.98065 D33 -2.98674 -0.00001 0.00001 0.00006 0.00007 -2.98667 D34 -0.81234 -0.00002 0.00011 -0.00010 0.00001 -0.81233 D35 1.23489 -0.00001 0.00003 0.00001 0.00003 1.23492 D36 1.17513 0.00000 0.00019 -0.00003 0.00017 1.17530 D37 -2.93366 -0.00000 0.00029 -0.00018 0.00011 -2.93354 D38 -0.88643 0.00000 0.00021 -0.00008 0.00013 -0.88629 D39 1.15113 0.00002 0.00025 0.00016 0.00041 1.15154 D40 -0.93502 0.00000 0.00008 0.00012 0.00020 -0.93482 D41 -3.03518 0.00001 0.00004 0.00023 0.00027 -3.03492 D42 -3.08531 0.00001 0.00046 -0.00006 0.00040 -3.08492 D43 1.11171 -0.00001 0.00029 -0.00010 0.00019 1.11190 D44 -0.98845 0.00000 0.00025 0.00000 0.00025 -0.98819 D45 -0.97539 0.00001 0.00034 -0.00007 0.00027 -0.97512 D46 -3.06155 -0.00001 0.00017 -0.00011 0.00006 -3.06149 D47 1.12148 0.00001 0.00013 0.00000 0.00013 1.12160 D48 -3.09897 -0.00001 0.00080 -0.00029 0.00051 -3.09845 D49 0.04793 -0.00001 0.00057 -0.00001 0.00056 0.04849 D50 1.12741 0.00001 0.00074 -0.00014 0.00060 1.12801 D51 -2.00888 0.00001 0.00050 0.00015 0.00065 -2.00823 D52 -0.98851 0.00003 0.00071 0.00003 0.00074 -0.98777 D53 2.15839 0.00003 0.00048 0.00031 0.00079 2.15918 D54 1.12801 -0.00000 0.00035 -0.00041 -0.00005 1.12796 D55 -0.97660 -0.00001 0.00042 -0.00048 -0.00006 -0.97666 D56 -3.06392 -0.00000 0.00034 -0.00037 -0.00003 -3.06395 D57 -1.08013 0.00001 0.00019 -0.00017 0.00002 -1.08011 D58 3.09845 0.00000 0.00025 -0.00025 0.00001 3.09846 D59 1.01113 0.00001 0.00018 -0.00013 0.00004 1.01117 D60 -3.12059 -0.00000 0.00037 -0.00044 -0.00007 -3.12065 D61 1.05799 -0.00001 0.00043 -0.00051 -0.00008 1.05792 D62 -1.02933 -0.00000 0.00036 -0.00040 -0.00004 -1.02938 D63 1.96355 -0.00000 -0.00015 0.00005 -0.00010 1.96345 D64 -1.21691 -0.00000 -0.00035 0.00016 -0.00018 -1.21710 D65 -2.13098 0.00000 -0.00010 -0.00005 -0.00016 -2.13113 D66 0.97175 -0.00000 -0.00030 0.00006 -0.00024 0.97151 D67 -0.07355 0.00000 -0.00019 0.00012 -0.00007 -0.07363 D68 3.02917 0.00000 -0.00038 0.00023 -0.00015 3.02901 D69 -0.00046 0.00000 0.00000 -0.00004 -0.00004 -0.00050 D70 -3.14123 0.00000 -0.00013 0.00014 0.00000 -3.14123 D71 3.13605 0.00000 0.00023 -0.00031 -0.00008 3.13598 D72 -0.00472 0.00000 0.00009 -0.00014 -0.00004 -0.00476 D73 3.14085 -0.00000 0.00006 -0.00005 0.00002 3.14087 D74 0.00697 0.00000 0.00012 -0.00010 0.00001 0.00698 D75 0.00422 -0.00000 -0.00016 0.00022 0.00006 0.00428 D76 -3.12966 0.00000 -0.00010 0.00016 0.00006 -3.12961 D77 -3.13894 -0.00000 -0.00012 0.00015 0.00003 -3.13890 D78 0.00281 -0.00000 -0.00011 0.00014 0.00003 0.00284 D79 0.00185 -0.00000 0.00002 -0.00002 -0.00000 0.00185 D80 -3.13959 0.00000 0.00002 -0.00003 -0.00001 -3.13959 D81 -0.00098 -0.00000 0.00011 -0.00014 -0.00003 -0.00101 D82 -3.14145 0.00000 0.00003 -0.00003 -0.00001 -3.14146 D83 3.13275 -0.00000 0.00006 -0.00008 -0.00003 3.13272 D84 -0.00772 -0.00000 -0.00003 0.00003 -0.00001 -0.00772 D85 0.00071 -0.00000 -0.00020 0.00020 0.00000 0.00071 D86 -3.13605 -0.00000 -0.00031 0.00005 -0.00026 -3.13631 D87 3.13843 0.00000 0.00007 0.00003 0.00010 3.13853 D88 0.00168 -0.00000 -0.00004 -0.00012 -0.00016 0.00151 D89 -3.05687 -0.00001 -0.00099 -0.00068 -0.00167 -3.05855 D90 0.08553 -0.00001 -0.00091 -0.00082 -0.00173 0.08380 D91 0.08874 -0.00001 -0.00127 -0.00050 -0.00178 0.08697 D92 -3.05204 -0.00001 -0.00119 -0.00064 -0.00183 -3.05387 D93 -3.14140 -0.00000 0.00009 -0.00012 -0.00003 -3.14143 D94 0.00175 0.00000 -0.00007 0.00010 0.00003 0.00178 D95 0.00004 -0.00000 0.00008 -0.00011 -0.00003 0.00001 D96 -3.14000 -0.00000 -0.00007 0.00011 0.00004 -3.13996 D97 3.14100 0.00000 -0.00015 0.00020 0.00005 3.14105 D98 -0.00216 0.00000 0.00001 -0.00002 -0.00002 -0.00218 D99 -0.00169 0.00000 -0.00006 0.00009 0.00003 -0.00167 D100 3.13833 -0.00000 0.00009 -0.00013 -0.00004 3.13829 D101 -3.13693 -0.00000 -0.00003 -0.00011 -0.00014 -3.13707 D102 0.01108 -0.00000 -0.00009 -0.00018 -0.00027 0.01081 D103 0.00386 0.00000 -0.00011 0.00003 -0.00008 0.00377 D104 -3.13132 -0.00000 -0.00017 -0.00004 -0.00021 -3.13153 D105 3.13779 0.00000 0.00001 0.00010 0.00012 3.13791 D106 -0.00182 0.00000 0.00001 0.00011 0.00011 -0.00171 D107 -0.00302 -0.00000 0.00009 -0.00003 0.00006 -0.00296 D108 3.14056 -0.00000 0.00009 -0.00003 0.00006 3.14062 D109 -0.00210 -0.00000 0.00005 -0.00001 0.00004 -0.00206 D110 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D111 3.13317 0.00000 0.00011 0.00006 0.00017 3.13334 D112 -0.00532 0.00000 0.00006 0.00006 0.00012 -0.00521 D113 0.00043 0.00000 -0.00002 0.00002 0.00000 0.00043 D114 -3.14002 -0.00000 -0.00002 -0.00000 -0.00002 -3.14005 D115 3.14002 0.00000 -0.00001 0.00001 0.00000 3.14002 D116 -0.00044 -0.00000 -0.00001 -0.00001 -0.00002 -0.00046 D117 -0.00055 0.00000 0.00002 -0.00001 0.00002 -0.00054 D118 -3.14112 0.00000 -0.00002 0.00003 0.00001 -3.14111 D119 3.13795 0.00000 0.00008 -0.00000 0.00007 3.13803 D120 -0.00261 0.00000 0.00003 0.00003 0.00006 -0.00254 D121 0.00138 -0.00000 -0.00004 0.00000 -0.00004 0.00134 D122 -3.14124 -0.00000 0.00000 -0.00004 -0.00003 -3.14127 D123 -3.14134 -0.00000 -0.00004 0.00002 -0.00002 -3.14136 D124 -0.00078 -0.00000 0.00001 -0.00001 -0.00001 -0.00079 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.007434 0.000006 NO RMS Displacement 0.001321 0.000004 NO Predicted change in Energy=-2.026596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759223 -1.784678 2.575576 2 9 0 -3.574954 -1.116589 1.752312 3 9 0 -7.052097 -1.124861 -1.405484 4 8 0 -0.881563 0.260795 -1.288587 5 7 0 -2.112037 2.064179 0.699928 6 7 0 1.548974 -1.025397 0.244733 7 7 0 -1.792367 2.766183 -0.423317 8 7 0 -3.439033 3.817157 0.718872 9 7 0 8.657077 1.019590 -1.649667 10 6 0 -1.570807 -0.222116 -0.151218 11 6 0 -0.894316 -1.580986 0.259024 12 6 0 -1.432683 0.810384 1.003912 13 6 0 -3.057536 -0.468646 -0.480368 14 6 0 -0.816055 -2.552388 -0.933238 15 6 0 0.477265 -1.407316 0.872160 16 6 0 -3.986428 -0.899679 0.471895 17 6 0 -3.548216 -0.272491 -1.777341 18 6 0 2.662461 -0.995871 1.067387 19 6 0 -5.327149 -1.127431 0.195952 20 6 0 -4.886439 -0.487559 -2.106737 21 6 0 -3.094668 2.707638 1.360626 22 6 0 2.421722 -1.375844 2.366552 23 6 0 -5.754134 -0.911570 -1.108830 24 6 0 3.956588 -0.572067 0.502231 25 6 0 -2.619103 3.802693 -0.364563 26 6 0 5.143545 -0.613809 1.256467 27 6 0 4.018451 -0.110996 -0.825087 28 6 0 6.351718 -0.205804 0.709366 29 6 0 5.222222 0.298871 -1.383087 30 6 0 6.400423 0.255353 -0.618476 31 6 0 7.645048 0.676809 -1.187328 32 1 0 -1.536735 -2.020239 1.026882 33 1 0 -0.372679 1.023408 1.156109 34 1 0 -1.858895 0.426595 1.929832 35 1 0 -0.163326 -2.150125 -1.708788 36 1 0 -1.807746 -2.721732 -1.359599 37 1 0 -0.415368 -3.514781 -0.603804 38 1 0 -1.063557 1.219474 -1.358586 39 1 0 -2.850345 0.050429 -2.540110 40 1 0 -6.007506 -1.459565 0.970335 41 1 0 -5.254143 -0.332337 -3.114390 42 1 0 -3.514927 2.342074 2.286799 43 1 0 3.110608 -1.433990 3.196096 44 1 0 -2.622800 4.569119 -1.127069 45 1 0 5.129955 -0.973177 2.279646 46 1 0 3.107271 -0.077962 -1.409932 47 1 0 7.259741 -0.243750 1.301019 48 1 0 5.256918 0.653819 -2.407326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461973 0.000000 3 F 8.792095 4.697049 0.000000 4 O 4.669893 4.289360 6.325283 0.000000 5 N 5.155182 3.655807 6.245553 2.953041 0.000000 6 N 2.575470 5.341887 8.758512 3.148472 4.812036 7 N 6.017832 4.794465 6.615863 2.802717 1.362599 8 N 7.242462 5.042650 6.480021 4.818533 2.198683 9 N 9.385771 12.874755 15.856748 9.575584 11.071837 10 C 3.912295 2.905187 5.694969 1.414874 2.498905 11 C 2.853437 3.103449 6.395069 2.405706 3.868394 12 C 3.742850 2.977021 6.413126 2.421020 1.458058 13 C 5.063436 2.381682 4.152467 2.433138 2.949961 14 C 3.922073 4.109163 6.414754 2.836294 5.065520 15 C 1.767351 4.156883 7.871388 3.049236 4.334216 16 C 5.265919 1.362287 3.601887 3.753157 3.514228 17 C 6.307824 3.629279 3.625189 2.763026 3.695876 18 C 2.553266 6.276069 10.025187 4.437334 5.682848 19 C 6.567992 2.343621 2.353731 4.888176 4.558214 20 C 7.448495 4.124067 2.363892 4.155530 4.699579 21 C 6.042308 3.874120 6.164468 4.231218 1.347637 22 C 1.724743 6.033625 10.200221 5.191370 5.930124 23 C 7.533989 3.602359 1.348408 5.014848 5.039004 24 C 3.999041 7.653976 11.186426 5.225744 6.619448 25 C 7.160742 5.440050 6.709378 4.051901 2.100639 26 C 4.725808 8.747050 12.493232 6.598800 7.754021 27 C 4.998828 8.081708 11.132018 4.935909 6.681313 28 C 6.103408 10.022779 13.600718 7.518636 8.762880 29 C 6.319063 9.445876 12.356635 6.104636 7.826023 30 C 6.796089 10.344613 13.546021 7.312756 8.801819 31 C 8.223925 11.736533 14.808771 8.537354 10.034303 32 H 2.779454 2.344605 6.094041 3.315685 4.137674 33 H 3.343866 3.897385 7.469367 2.610954 2.077660 34 H 3.487299 2.314690 6.364016 3.367624 2.063596 35 H 4.397775 4.968563 6.971250 2.550485 5.230655 36 H 4.790930 3.922180 5.482273 3.123832 5.219118 37 H 3.805441 4.613632 7.099337 3.865391 5.975216 38 H 5.274950 4.630550 6.431230 0.978308 2.459740 39 H 6.524327 4.506869 4.508149 2.342363 3.885631 40 H 6.962121 2.578067 2.616814 5.859835 5.259713 41 H 8.405093 5.207640 2.604053 4.775439 5.492280 42 H 5.948263 3.500233 6.177716 4.904051 2.136232 43 H 2.457039 6.847044 11.160228 6.238759 6.763436 44 H 8.094344 6.443967 7.219252 4.649693 3.142215 45 H 4.455267 8.722047 12.728142 7.098826 8.010461 46 H 4.930567 7.465298 10.213167 4.005032 6.023409 47 H 6.801154 10.879161 14.592130 8.558123 9.670475 48 H 7.141768 9.921639 12.477149 6.251960 8.120693 6 7 8 9 10 6 N 0.000000 7 N 5.097738 0.000000 8 N 6.968167 2.262886 0.000000 9 N 7.635172 10.665148 12.639313 0.000000 10 C 3.245778 3.008830 4.534650 10.411378 0.000000 11 C 2.505704 4.491098 5.985565 10.081429 1.572407 12 C 3.582838 2.447755 3.625931 10.434966 1.555462 13 C 4.696347 3.473906 4.466747 11.866519 1.542556 14 C 3.051668 5.431427 7.083826 10.149509 2.571259 15 C 1.299264 4.924183 6.531157 8.897123 2.578101 16 C 5.541488 4.365072 4.754912 12.963134 2.585070 17 C 5.535070 3.761639 4.792518 12.274158 2.560656 18 C 1.384732 6.018366 7.779134 6.883305 4.472611 19 C 6.877053 5.295131 5.318588 14.267957 3.879462 20 C 6.872643 4.795208 5.348797 13.634780 3.858487 21 C 6.061698 2.209495 1.327203 12.248056 3.631981 22 C 2.320908 6.534393 8.001910 7.794085 4.859068 23 C 7.428357 5.448981 5.573244 14.550082 4.346561 24 C 2.463416 6.712007 8.602757 5.409125 5.576878 25 C 6.407383 1.327139 1.358796 11.685434 4.164556 26 C 3.756854 7.896385 9.673837 4.843399 6.871502 27 C 2.842351 6.496551 8.569029 4.845102 5.630830 28 C 4.894279 8.743100 10.585042 3.518708 7.969146 29 C 4.230395 7.497550 9.581958 3.519762 6.923452 30 C 5.091366 8.571124 10.549400 2.596132 7.999176 31 C 6.489254 9.696081 11.676996 1.164242 9.317380 32 H 3.335126 5.007820 6.147260 10.968969 2.149960 33 H 2.953127 2.747246 4.171179 9.455627 2.167013 34 H 4.069572 3.318947 3.931815 11.124304 2.198770 35 H 2.830765 5.336319 7.227188 9.372838 2.850306 36 H 4.088888 5.567232 7.052532 11.117290 2.786468 37 H 3.282634 6.432668 8.040482 10.196255 3.518738 38 H 3.799395 1.948897 4.087380 9.727045 1.947620 39 H 5.316649 3.602145 5.015551 11.582440 2.723656 40 H 7.603644 6.129161 5.874018 15.101676 4.740618 41 H 7.618822 5.369040 5.933534 14.053297 4.728583 42 H 6.415060 3.239106 2.154071 12.860887 4.037153 43 H 3.363954 7.401403 8.752656 7.763040 5.881224 44 H 7.112253 2.106054 2.153876 11.836717 5.001490 45 H 4.119104 8.319096 9.940366 5.643688 7.167524 46 H 2.462487 5.750567 7.909353 5.662370 4.846603 47 H 5.859998 9.694003 11.458343 3.500732 8.949193 48 H 4.858193 7.621732 9.767262 3.502701 7.243972 11 12 13 14 15 11 C 0.000000 12 C 2.561903 0.000000 13 C 2.542345 2.545418 0.000000 14 C 1.539881 3.929506 3.093753 0.000000 15 C 1.512394 2.929753 3.899392 2.498666 0.000000 16 C 3.173428 3.119130 1.398369 3.841499 4.510262 17 C 3.591953 3.658343 1.400494 3.657205 4.950979 18 C 3.694113 4.476247 5.949107 4.304104 2.232147 19 C 4.456422 4.424341 2.458160 4.863696 5.850369 20 C 4.767541 4.825891 2.447513 4.712605 6.203959 21 C 4.944428 2.547354 3.671432 6.174282 5.470846 22 C 3.934446 4.636035 6.241012 4.770332 2.452572 23 C 5.092835 5.109183 2.804066 5.206510 6.557471 24 C 4.960680 5.586331 7.083370 5.362869 3.597246 25 C 5.687508 3.497746 4.295343 6.630341 6.185562 26 C 6.195652 6.733416 8.384235 6.638504 4.748843 27 C 5.241321 5.823147 7.093401 5.417059 4.135346 28 C 7.389110 7.855972 9.487814 7.718910 5.998277 29 C 6.606242 7.088525 8.364113 6.692745 5.523752 30 C 7.573333 8.018588 9.486635 7.749841 6.330107 31 C 8.950436 9.339410 10.786898 9.059941 7.743525 32 H 1.093275 2.832628 2.644254 2.155141 2.110879 33 H 2.803522 1.091857 3.480336 4.165125 2.590647 34 H 2.784312 1.089164 2.836769 4.261340 3.152704 35 H 2.174982 4.211250 3.565507 1.090572 2.761054 36 H 2.180733 4.266462 2.722392 1.092663 3.453942 37 H 2.171043 4.725118 4.034257 1.093288 2.723358 38 H 3.238500 2.425904 2.756260 3.803830 3.774969 39 H 3.784536 3.891965 2.134222 3.673558 4.984135 40 H 5.163857 5.107133 3.433480 5.636401 6.485725 41 H 5.652179 5.733217 3.432453 5.420579 7.063795 42 H 5.135160 2.885760 3.970714 6.450450 5.656565 43 H 4.968644 5.521266 7.245293 5.806969 3.512247 44 H 6.537025 4.481690 5.097675 7.349677 7.023183 45 H 6.383118 6.919307 8.654897 6.940574 4.880268 46 H 4.588812 5.217949 6.246725 4.662886 3.727205 47 H 8.328422 8.761148 10.472351 8.691387 6.894910 48 H 7.066928 7.510781 8.608325 7.023796 6.152105 16 17 18 19 20 16 C 0.000000 17 C 2.375807 0.000000 18 C 6.676195 6.869372 0.000000 19 C 1.387642 2.790951 8.038070 0.000000 20 C 2.762102 1.394846 8.204836 2.430234 0.000000 21 C 3.820709 4.351289 6.851752 4.587831 5.044039 22 C 6.699317 7.350470 1.374832 8.050976 8.614440 23 C 2.371417 2.391945 8.693796 1.389737 1.388704 24 C 7.949828 7.849095 1.474374 9.305376 9.220249 25 C 4.968053 4.412065 7.278160 5.652771 5.155797 26 C 9.168080 9.212340 2.517440 10.536790 10.579587 27 C 8.147531 7.628061 2.490616 9.455998 9.004526 28 C 10.364127 10.207687 3.789856 11.726420 11.589046 29 C 9.469780 8.797868 3.772739 10.761828 10.164998 30 C 10.507601 10.029806 4.287197 11.836863 11.408773 31 C 11.854517 11.248931 5.719071 13.169914 12.619003 32 H 2.750393 3.868378 4.322524 3.981808 4.836238 33 H 4.150373 4.513150 3.646565 5.485871 5.770894 34 H 2.900168 4.133480 4.817664 4.177334 5.127922 35 H 4.575490 3.871394 4.126078 5.598125 5.022976 36 H 3.379483 3.033567 5.371369 4.165061 3.876609 37 H 4.555037 4.658796 4.314025 5.519479 5.604762 38 H 4.047796 2.928284 4.967526 5.109087 4.253012 39 H 3.356422 1.083106 6.670817 3.874009 2.150098 40 H 2.155614 3.873884 8.682900 1.082990 3.416132 41 H 3.845832 2.168286 8.977758 3.405271 1.083820 42 H 3.745017 4.832628 7.126638 4.437709 5.402872 43 H 7.620675 8.391907 2.219051 8.960502 9.642019 44 H 5.858662 4.971965 7.982401 6.443180 5.626171 45 H 9.294181 9.605247 2.749294 10.663799 10.945516 46 H 7.384921 6.668459 2.679090 8.649838 8.034470 47 H 11.295752 11.237841 4.664254 12.666171 12.617525 48 H 9.805240 8.876110 4.639647 11.044111 10.211797 21 22 23 24 25 21 C 0.000000 22 C 6.936662 0.000000 23 C 5.125392 8.895980 0.000000 24 C 7.823907 2.545106 9.849310 0.000000 25 C 2.097995 7.725681 5.710222 7.945412 0.000000 26 C 8.883188 3.036660 11.155389 1.406940 9.077000 27 C 7.957292 3.786283 9.809426 1.406480 7.719207 28 C 9.906892 4.422683 12.261958 2.431810 9.884179 29 C 9.082995 4.970641 11.046302 2.432034 8.648730 30 C 10.004365 5.234621 12.220287 2.812994 9.695357 31 C 11.223094 6.642784 13.493228 4.244883 10.761082 32 H 4.989125 4.228397 4.855602 5.705178 6.083928 33 H 3.207442 3.876888 6.150947 4.660006 3.883721 34 H 2.655991 4.665104 5.118304 6.070850 4.152132 35 H 6.450731 4.887778 5.757700 4.934832 6.578285 36 H 6.207564 5.795172 4.348971 6.427676 6.649550 37 H 7.053803 4.631107 5.961056 5.384876 7.645856 38 H 3.705963 5.723592 5.158027 5.645717 3.175031 39 H 4.726118 7.341953 3.377277 7.481823 4.343496 40 H 5.099268 8.544491 2.165046 10.014487 6.399578 41 H 5.824993 9.489391 2.146573 9.898231 5.621695 42 H 1.080764 7.005218 5.208699 8.215865 3.156838 43 H 7.682935 1.079856 9.868585 2.952203 8.539949 44 H 3.142673 8.543721 6.312174 8.507335 1.081128 45 H 9.057451 2.739383 11.399516 2.167229 9.478854 46 H 7.341636 4.051704 8.905620 2.149848 6.995973 47 H 10.766989 5.081676 13.251955 3.414187 10.804602 48 H 9.389603 5.911665 11.197313 3.414554 8.724678 26 27 28 29 30 26 C 0.000000 27 C 2.418992 0.000000 28 C 1.387613 2.794221 0.000000 29 C 2.793998 1.388677 2.430807 0.000000 30 C 2.418800 2.418820 1.406486 1.405234 0.000000 31 C 3.727646 3.728815 2.459503 2.459927 1.431890 32 H 6.830585 6.159146 8.100659 7.541202 8.419263 33 H 5.754936 4.949144 6.850406 6.186711 7.043719 34 H 7.111261 6.513200 8.324881 7.818822 8.645203 35 H 6.270238 4.735634 7.216208 5.925183 7.075161 36 H 7.720595 6.406732 8.785634 7.651474 8.762781 37 H 6.540471 5.594056 7.646385 6.850814 7.789039 38 H 6.980513 5.280301 7.829058 6.352884 7.562294 39 H 8.874542 7.081505 9.762311 8.158846 9.450470 40 H 11.186739 10.274336 12.425395 11.607648 12.626242 41 H 11.282532 9.553580 12.220194 10.637202 11.933310 42 H 9.206953 8.511943 10.311676 9.694355 10.540835 43 H 2.927061 4.329480 4.265801 5.332039 5.312976 44 H 9.636395 8.130245 10.330264 8.935599 10.014280 45 H 1.084539 3.408542 2.132450 3.878432 3.394478 46 H 3.397533 1.083229 3.877397 2.148428 3.403286 47 H 2.148771 3.878649 1.084435 3.413261 2.161479 48 H 3.878546 2.149937 3.413402 1.084554 2.160177 31 32 33 34 35 31 C 0.000000 32 H 9.822521 0.000000 33 H 8.360369 3.261214 0.000000 34 H 10.005210 2.627947 1.778672 0.000000 35 H 8.320708 3.063823 4.280511 4.770115 0.000000 36 H 10.046645 2.502165 4.734372 4.553563 1.775608 37 H 9.103858 2.479971 4.867677 4.902808 1.773922 38 H 8.727177 4.050938 2.615234 3.474898 3.505319 39 H 10.600738 4.328588 4.554948 4.594002 3.571219 40 H 13.986130 4.506146 6.160434 4.657167 6.465989 41 H 13.081325 5.815348 6.626001 6.127631 5.585382 42 H 11.806257 4.952819 3.590412 2.557133 6.883153 43 H 6.650640 5.162071 4.725848 5.455380 5.940486 44 H 10.981002 7.017028 4.779959 5.204681 7.178834 45 H 4.589995 6.863709 5.960509 7.136229 6.731392 46 H 4.605502 5.592611 4.461798 6.005948 3.883295 47 H 2.680999 8.978255 7.738251 9.164841 8.233780 48 H 2.681807 8.068339 6.672858 8.336509 6.142403 36 37 38 39 40 36 H 0.000000 37 H 1.771686 0.000000 38 H 4.010851 4.837667 0.000000 39 H 3.188337 4.731714 2.440343 0.000000 40 H 4.965848 6.162292 6.086359 4.956912 0.000000 41 H 4.546004 6.312269 4.801247 2.500910 4.303856 42 H 6.469375 7.229496 4.534124 5.384455 4.732705 43 H 6.826627 5.585825 6.723813 8.404791 9.385877 44 H 7.339951 8.396190 3.702021 4.739938 7.224983 45 H 8.027032 6.747195 7.510263 9.378859 11.224701 46 H 5.581169 4.987038 4.368270 6.065226 9.521222 47 H 9.769269 8.557763 8.859561 10.819180 13.326943 48 H 7.899466 7.266688 6.431814 8.130771 11.948316 41 42 43 44 45 41 H 0.000000 42 H 6.272973 0.000000 43 H 10.535888 7.680052 0.000000 44 H 5.907426 4.172543 9.359436 0.000000 45 H 11.719035 9.258776 2.264948 10.120670 0.000000 46 H 8.537161 7.960898 4.801491 7.383027 4.301819 47 H 13.270305 11.124375 4.714159 11.257173 2.454743 48 H 10.580872 10.091100 6.353262 8.891490 4.962957 46 47 48 46 H 0.000000 47 H 4.961830 0.000000 48 H 2.480178 4.309148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691979 0.0622202 0.0589892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2521300885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= -0.000080 0.000061 0.000011 Rot= 1.000000 -0.000036 -0.000005 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.11D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2056 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2959. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2383 2272. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967659 A.U. after 7 cycles NFock= 7 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 0.000021378 -0.000004813 0.000043224 2 9 -0.000005320 -0.000003197 -0.000004303 3 9 -0.000011661 -0.000000443 -0.000006117 4 8 -0.000029276 0.000016148 -0.000000193 5 7 0.000008711 -0.000006773 -0.000014758 6 7 -0.000009549 0.000008306 -0.000023336 7 7 0.000008757 0.000000504 0.000034763 8 7 -0.000023211 0.000045969 0.000028905 9 7 0.000037031 0.000018298 0.000006509 10 6 0.000010348 0.000008846 -0.000021043 11 6 0.000002165 -0.000012308 0.000021438 12 6 -0.000014259 -0.000007127 0.000009196 13 6 0.000003458 -0.000005989 0.000065590 14 6 -0.000002463 0.000014801 0.000022910 15 6 -0.000001058 0.000011244 -0.000059861 16 6 0.000023668 0.000011576 -0.000031647 17 6 -0.000003690 -0.000001052 -0.000007514 18 6 0.000027972 0.000012083 0.000010799 19 6 -0.000015593 -0.000002890 -0.000011924 20 6 0.000019305 0.000009757 -0.000015263 21 6 -0.000003795 -0.000017764 -0.000001588 22 6 -0.000020474 -0.000015532 -0.000016451 23 6 0.000002567 -0.000007464 0.000030362 24 6 -0.000028528 -0.000000466 -0.000008136 25 6 0.000004134 -0.000029178 -0.000032340 26 6 -0.000016659 -0.000007408 0.000016888 27 6 0.000005253 -0.000021720 0.000035365 28 6 0.000035996 0.000011628 -0.000013837 29 6 0.000003013 0.000017085 -0.000035651 30 6 0.000011625 -0.000000432 0.000039808 31 6 -0.000052184 -0.000020929 -0.000027028 32 1 -0.000007066 0.000000142 -0.000011968 33 1 -0.000003722 -0.000001960 -0.000001840 34 1 0.000016300 -0.000002044 0.000002523 35 1 0.000003389 -0.000003440 -0.000012701 36 1 0.000000426 0.000001178 -0.000001646 37 1 0.000004523 0.000000511 -0.000002631 38 1 0.000012294 -0.000015218 0.000006584 39 1 -0.000009843 0.000001314 -0.000007572 40 1 0.000003336 0.000000100 0.000000143 41 1 0.000002793 0.000002263 0.000001383 42 1 0.000006789 -0.000006206 -0.000002343 43 1 -0.000010873 -0.000009953 0.000000403 44 1 -0.000000846 0.000001641 0.000007037 45 1 0.000005155 0.000008177 -0.000012852 46 1 -0.000002252 0.000003945 -0.000004756 47 1 -0.000008135 -0.000000411 -0.000004895 48 1 0.000000072 -0.000000802 0.000010363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065590 RMS 0.000017471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043490 RMS 0.000009581 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= -1.50D-07 DEPred=-2.03D-07 R= 7.41D-01 Trust test= 7.41D-01 RLast= 5.62D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00143 0.00243 0.00376 0.00625 0.00701 Eigenvalues --- 0.00948 0.01012 0.01176 0.01456 0.01497 Eigenvalues --- 0.01585 0.01706 0.01735 0.01900 0.02000 Eigenvalues --- 0.02012 0.02052 0.02089 0.02089 0.02108 Eigenvalues --- 0.02116 0.02129 0.02131 0.02139 0.02163 Eigenvalues --- 0.02168 0.02188 0.02197 0.02227 0.02231 Eigenvalues --- 0.02240 0.02333 0.02436 0.02444 0.02657 Eigenvalues --- 0.02871 0.03750 0.04017 0.04811 0.04938 Eigenvalues --- 0.05306 0.05519 0.05619 0.05768 0.05835 Eigenvalues --- 0.06642 0.06792 0.08044 0.09375 0.12865 Eigenvalues --- 0.14745 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16016 0.16051 0.16095 0.16233 0.17049 Eigenvalues --- 0.17650 0.18970 0.19262 0.21895 0.22236 Eigenvalues --- 0.22548 0.23045 0.23221 0.23656 0.24047 Eigenvalues --- 0.24220 0.24636 0.24858 0.24937 0.25000 Eigenvalues --- 0.25001 0.25135 0.25306 0.25422 0.25938 Eigenvalues --- 0.26327 0.26907 0.27443 0.28484 0.29865 Eigenvalues --- 0.30633 0.31916 0.32222 0.33084 0.34420 Eigenvalues --- 0.34522 0.34565 0.34654 0.34809 0.35094 Eigenvalues --- 0.35286 0.35414 0.35435 0.35496 0.35531 Eigenvalues --- 0.35595 0.35632 0.35710 0.35883 0.36031 Eigenvalues --- 0.36083 0.39672 0.40675 0.41126 0.41780 Eigenvalues --- 0.42195 0.42425 0.43395 0.44794 0.45444 Eigenvalues --- 0.45838 0.46134 0.46686 0.46928 0.47029 Eigenvalues --- 0.47360 0.47597 0.48338 0.48895 0.51147 Eigenvalues --- 0.51337 0.52724 0.53668 0.54705 0.58936 Eigenvalues --- 0.61234 0.64637 1.25532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.38715157D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05683 0.27210 -0.18857 -0.16253 -0.01511 RFO-DIIS coefs: 0.01094 0.01215 0.00547 -0.00128 0.01002 Iteration 1 RMS(Cart)= 0.00091226 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33981 0.00003 0.00003 0.00006 0.00009 3.33990 R2 3.25929 -0.00003 0.00004 -0.00010 -0.00006 3.25924 R3 2.57435 -0.00001 0.00003 -0.00003 -0.00000 2.57435 R4 2.54812 0.00001 -0.00007 0.00006 -0.00001 2.54811 R5 2.67373 -0.00001 -0.00005 0.00002 -0.00003 2.67369 R6 1.84873 -0.00002 0.00001 -0.00003 -0.00001 1.84872 R7 2.57494 -0.00002 -0.00002 -0.00004 -0.00006 2.57488 R8 2.75533 -0.00001 -0.00002 0.00003 0.00001 2.75534 R9 2.54666 0.00000 0.00004 -0.00002 0.00002 2.54669 R10 2.45525 0.00001 -0.00003 0.00003 0.00001 2.45526 R11 2.61676 0.00002 -0.00000 0.00003 0.00003 2.61680 R12 2.50793 -0.00000 0.00000 -0.00000 0.00000 2.50793 R13 2.50805 0.00003 -0.00006 0.00008 0.00002 2.50807 R14 2.56775 0.00003 -0.00001 0.00004 0.00003 2.56778 R15 2.20010 0.00003 -0.00000 0.00003 0.00002 2.20012 R16 2.97142 -0.00001 0.00007 -0.00008 -0.00001 2.97141 R17 2.93940 -0.00001 0.00001 -0.00001 0.00001 2.93940 R18 2.91501 -0.00001 0.00009 -0.00010 -0.00001 2.91500 R19 2.90995 -0.00002 0.00004 -0.00007 -0.00003 2.90992 R20 2.85801 -0.00001 0.00001 -0.00004 -0.00003 2.85798 R21 2.06599 -0.00000 -0.00002 0.00000 -0.00002 2.06597 R22 2.06331 -0.00000 0.00001 -0.00001 -0.00000 2.06331 R23 2.05822 -0.00000 -0.00001 -0.00000 -0.00002 2.05821 R24 2.64253 -0.00003 0.00003 -0.00007 -0.00004 2.64250 R25 2.64655 0.00002 0.00001 0.00002 0.00003 2.64658 R26 2.06088 0.00001 -0.00001 0.00002 0.00002 2.06090 R27 2.06483 -0.00000 -0.00001 0.00000 -0.00001 2.06482 R28 2.06601 0.00000 -0.00001 0.00001 -0.00000 2.06601 R29 2.62226 0.00001 -0.00003 0.00003 -0.00000 2.62226 R30 2.63588 -0.00001 -0.00001 -0.00001 -0.00002 2.63585 R31 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R32 2.59806 0.00000 -0.00001 0.00001 0.00000 2.59806 R33 2.78616 -0.00001 0.00003 -0.00004 -0.00001 2.78615 R34 2.62622 -0.00001 0.00004 -0.00004 0.00000 2.62622 R35 2.04656 -0.00000 0.00001 -0.00001 -0.00000 2.04655 R36 2.62427 0.00001 0.00000 0.00002 0.00002 2.62429 R37 2.04812 -0.00000 0.00001 -0.00001 0.00000 2.04812 R38 2.04235 -0.00001 -0.00000 -0.00002 -0.00002 2.04233 R39 2.04063 -0.00001 0.00000 -0.00002 -0.00001 2.04062 R40 2.65873 0.00001 -0.00000 0.00003 0.00003 2.65876 R41 2.65786 -0.00002 0.00006 -0.00007 -0.00001 2.65786 R42 2.04304 -0.00000 -0.00001 -0.00000 -0.00001 2.04303 R43 2.62221 0.00003 -0.00003 0.00006 0.00003 2.62224 R44 2.04948 -0.00001 0.00000 -0.00004 -0.00004 2.04945 R45 2.62422 0.00001 -0.00003 0.00003 0.00000 2.62422 R46 2.04701 0.00000 -0.00002 0.00002 -0.00000 2.04700 R47 2.65787 -0.00001 0.00003 -0.00003 -0.00000 2.65787 R48 2.04928 -0.00001 0.00001 -0.00003 -0.00002 2.04927 R49 2.65551 0.00000 0.00001 0.00001 0.00001 2.65552 R50 2.04951 -0.00001 0.00002 -0.00004 -0.00002 2.04949 R51 2.70588 -0.00001 -0.00002 -0.00001 -0.00003 2.70585 A1 1.55716 -0.00001 -0.00000 -0.00003 -0.00004 1.55712 A2 1.87691 0.00000 -0.00003 0.00001 -0.00002 1.87689 A3 2.10084 -0.00001 0.00006 -0.00001 0.00004 2.10089 A4 1.90627 0.00000 0.00001 -0.00004 -0.00003 1.90624 A5 2.27589 0.00001 -0.00006 0.00005 -0.00001 2.27588 A6 1.96347 -0.00002 0.00004 -0.00008 -0.00004 1.96343 A7 1.79234 0.00001 -0.00002 0.00004 0.00002 1.79236 A8 1.79269 -0.00002 0.00003 -0.00010 -0.00007 1.79262 A9 1.87036 0.00001 -0.00003 0.00005 0.00002 1.87039 A10 1.90409 0.00000 -0.00000 0.00010 0.00010 1.90419 A11 1.93107 -0.00001 0.00006 -0.00010 -0.00004 1.93103 A12 1.91951 -0.00001 -0.00002 -0.00004 -0.00006 1.91945 A13 1.90944 0.00000 0.00001 -0.00002 -0.00002 1.90943 A14 1.92851 0.00000 -0.00001 0.00001 0.00000 1.92851 A15 1.94445 0.00001 -0.00001 0.00005 0.00004 1.94449 A16 1.97872 -0.00001 -0.00001 -0.00001 -0.00003 1.97869 A17 1.85215 -0.00000 -0.00002 -0.00003 -0.00005 1.85210 A18 1.91797 -0.00001 0.00000 -0.00003 -0.00002 1.91794 A19 1.89674 -0.00001 0.00006 -0.00008 -0.00002 1.89673 A20 1.86952 0.00001 -0.00003 0.00010 0.00008 1.86960 A21 1.95476 -0.00002 -0.00000 -0.00002 -0.00003 1.95473 A22 1.88981 0.00001 0.00006 -0.00003 0.00003 1.88984 A23 1.87331 0.00001 -0.00006 0.00009 0.00003 1.87334 A24 1.89572 0.00000 0.00004 -0.00003 0.00000 1.89572 A25 1.94193 0.00001 -0.00005 0.00006 0.00000 1.94194 A26 1.90726 -0.00001 0.00002 -0.00007 -0.00005 1.90721 A27 2.14621 0.00003 0.00002 0.00007 0.00009 2.14630 A28 2.10936 -0.00002 -0.00001 -0.00006 -0.00007 2.10930 A29 2.02760 -0.00001 -0.00002 -0.00001 -0.00003 2.02757 A30 1.92659 0.00001 -0.00003 0.00011 0.00007 1.92667 A31 1.93238 -0.00000 -0.00000 -0.00002 -0.00002 1.93236 A32 1.91838 -0.00000 -0.00001 -0.00003 -0.00003 1.91835 A33 1.89958 -0.00000 0.00002 -0.00002 -0.00001 1.89957 A34 1.89613 -0.00001 0.00003 -0.00004 -0.00002 1.89611 A35 1.88997 0.00000 -0.00001 0.00000 -0.00000 1.88997 A36 1.97862 0.00001 -0.00002 0.00005 0.00003 1.97864 A37 2.10704 -0.00003 0.00005 -0.00012 -0.00007 2.10696 A38 2.19696 0.00002 -0.00003 0.00007 0.00004 2.19700 A39 2.08116 0.00000 0.00003 -0.00002 0.00001 2.08117 A40 2.04048 -0.00001 -0.00003 -0.00000 -0.00003 2.04045 A41 2.16154 0.00001 0.00000 0.00002 0.00002 2.16156 A42 2.13322 0.00001 0.00001 0.00001 0.00002 2.13324 A43 2.05805 0.00001 -0.00005 0.00009 0.00004 2.05809 A44 2.09189 -0.00002 0.00004 -0.00010 -0.00006 2.09183 A45 1.99840 0.00000 -0.00001 0.00001 0.00000 1.99840 A46 2.07626 -0.00001 0.00003 -0.00004 -0.00001 2.07625 A47 2.20851 0.00001 -0.00002 0.00003 0.00001 2.20852 A48 2.04661 0.00000 0.00002 -0.00001 0.00001 2.04662 A49 2.11195 -0.00000 0.00002 -0.00002 0.00000 2.11195 A50 2.12463 0.00000 -0.00004 0.00003 -0.00001 2.12462 A51 2.06785 -0.00000 0.00001 -0.00001 -0.00000 2.06785 A52 2.12113 -0.00000 0.00002 -0.00003 -0.00000 2.12112 A53 2.09421 0.00000 -0.00004 0.00004 0.00000 2.09421 A54 1.92974 0.00001 -0.00002 0.00008 0.00005 1.92980 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-0.00039 -0.00027 1.05764 D62 -1.02938 -0.00000 0.00013 -0.00037 -0.00024 -1.02961 D63 1.96345 -0.00000 -0.00009 0.00008 -0.00001 1.96344 D64 -1.21710 -0.00000 -0.00006 -0.00002 -0.00008 -1.21718 D65 -2.13113 0.00000 -0.00010 0.00011 0.00000 -2.13113 D66 0.97151 0.00000 -0.00007 0.00001 -0.00007 0.97144 D67 -0.07363 -0.00000 -0.00004 0.00006 0.00002 -0.07361 D68 3.02901 0.00000 -0.00001 -0.00004 -0.00005 3.02896 D69 -0.00050 0.00000 -0.00004 0.00006 0.00002 -0.00048 D70 -3.14123 0.00000 -0.00006 0.00012 0.00005 -3.14118 D71 3.13598 -0.00000 0.00009 -0.00017 -0.00008 3.13590 D72 -0.00476 -0.00000 0.00006 -0.00010 -0.00005 -0.00480 D73 3.14087 -0.00000 0.00007 -0.00011 -0.00005 3.14082 D74 0.00698 -0.00000 0.00007 -0.00012 -0.00005 0.00694 D75 0.00428 0.00000 -0.00005 0.00010 0.00005 0.00433 D76 -3.12961 0.00000 -0.00005 0.00010 0.00005 -3.12956 D77 -3.13890 0.00000 -0.00006 0.00010 0.00005 -3.13886 D78 0.00284 0.00000 -0.00004 0.00009 0.00005 0.00289 D79 0.00185 0.00000 -0.00003 0.00004 0.00001 0.00186 D80 -3.13959 0.00000 -0.00002 0.00003 0.00001 -3.13958 D81 -0.00101 -0.00000 0.00002 -0.00004 -0.00003 -0.00104 D82 -3.14146 0.00000 0.00001 -0.00002 -0.00001 -3.14147 D83 3.13272 -0.00000 0.00002 -0.00004 -0.00002 3.13270 D84 -0.00772 -0.00000 0.00001 -0.00002 -0.00000 -0.00773 D85 0.00071 -0.00000 0.00006 -0.00021 -0.00015 0.00056 D86 -3.13631 -0.00000 -0.00011 -0.00014 -0.00025 -3.13656 D87 3.13853 -0.00000 0.00005 -0.00004 0.00001 3.13854 D88 0.00151 -0.00000 -0.00012 0.00003 -0.00010 0.00142 D89 -3.05855 -0.00001 -0.00088 -0.00045 -0.00133 -3.05988 D90 0.08380 -0.00001 -0.00087 -0.00052 -0.00139 0.08241 D91 0.08697 -0.00001 -0.00086 -0.00063 -0.00150 0.08547 D92 -3.05387 -0.00001 -0.00085 -0.00070 -0.00156 -3.05543 D93 -3.14143 0.00000 -0.00001 -0.00000 -0.00001 -3.14144 D94 0.00178 -0.00000 -0.00001 0.00002 0.00002 0.00180 D95 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 D96 -3.13996 -0.00000 -0.00002 0.00004 0.00002 -3.13995 D97 3.14105 -0.00000 0.00001 0.00001 0.00002 3.14107 D98 -0.00218 -0.00000 0.00001 -0.00002 -0.00001 -0.00219 D99 -0.00167 -0.00000 0.00002 -0.00002 -0.00000 -0.00167 D100 3.13829 -0.00000 0.00002 -0.00005 -0.00003 3.13826 D101 -3.13707 -0.00000 -0.00006 -0.00006 -0.00011 -3.13719 D102 0.01081 -0.00000 -0.00012 -0.00010 -0.00023 0.01058 D103 0.00377 -0.00000 -0.00007 0.00001 -0.00006 0.00372 D104 -3.13153 -0.00000 -0.00013 -0.00004 -0.00017 -3.13170 D105 3.13791 0.00000 0.00005 0.00005 0.00009 3.13800 D106 -0.00171 0.00000 0.00004 0.00006 0.00010 -0.00161 D107 -0.00296 0.00000 0.00006 -0.00002 0.00004 -0.00292 D108 3.14062 0.00000 0.00005 -0.00000 0.00005 3.14066 D109 -0.00206 -0.00000 0.00004 -0.00002 0.00002 -0.00204 D110 -3.14061 0.00000 -0.00000 -0.00000 -0.00001 -3.14061 D111 3.13334 0.00000 0.00010 0.00003 0.00013 3.13348 D112 -0.00521 0.00000 0.00006 0.00005 0.00010 -0.00510 D113 0.00043 0.00000 -0.00002 0.00003 0.00002 0.00045 D114 -3.14005 -0.00000 -0.00001 -0.00001 -0.00002 -3.14007 D115 3.14002 0.00000 -0.00001 0.00002 0.00001 3.14003 D116 -0.00046 -0.00000 -0.00000 -0.00002 -0.00003 -0.00049 D117 -0.00054 0.00000 0.00000 0.00004 0.00004 -0.00050 D118 -3.14111 0.00000 -0.00003 0.00007 0.00004 -3.14107 D119 3.13803 0.00000 0.00004 0.00002 0.00006 3.13809 D120 -0.00254 0.00000 0.00002 0.00005 0.00006 -0.00248 D121 0.00134 -0.00000 -0.00001 -0.00004 -0.00005 0.00129 D122 -3.14127 -0.00000 0.00001 -0.00007 -0.00006 -3.14133 D123 -3.14136 -0.00000 -0.00002 -0.00000 -0.00002 -3.14137 D124 -0.00079 -0.00000 0.00001 -0.00003 -0.00002 -0.00081 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005469 0.000006 NO RMS Displacement 0.000912 0.000004 NO Predicted change in Energy=-1.024531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759154 -1.784779 2.575285 2 9 0 -3.575208 -1.115916 1.752327 3 9 0 -7.052077 -1.124835 -1.405755 4 8 0 -0.881700 0.260989 -1.288760 5 7 0 -2.112269 2.064043 0.700268 6 7 0 1.549000 -1.025317 0.244456 7 7 0 -1.793091 2.766231 -0.422964 8 7 0 -3.438928 3.817339 0.720366 9 7 0 8.657628 1.019402 -1.648759 10 6 0 -1.570813 -0.221998 -0.151364 11 6 0 -0.894309 -1.580902 0.258728 12 6 0 -1.432631 0.810319 1.003928 13 6 0 -3.057555 -0.468516 -0.480444 14 6 0 -0.816008 -2.552202 -0.933590 15 6 0 0.477266 -1.407243 0.871845 16 6 0 -3.986545 -0.899266 0.471823 17 6 0 -3.548130 -0.272727 -1.777530 18 6 0 2.662444 -0.995845 1.067197 19 6 0 -5.327254 -1.127037 0.195836 20 6 0 -4.886321 -0.487814 -2.106988 21 6 0 -3.094430 2.707563 1.361628 22 6 0 2.421647 -1.376030 2.366291 23 6 0 -5.754139 -0.911510 -1.109036 24 6 0 3.956608 -0.572049 0.502131 25 6 0 -2.619639 3.802856 -0.363576 26 6 0 5.143297 -0.612329 1.256898 27 6 0 4.018808 -0.112531 -0.825705 28 6 0 6.351525 -0.204463 0.709773 29 6 0 5.222605 0.297204 -1.383748 30 6 0 6.400527 0.255086 -0.618614 31 6 0 7.645180 0.676342 -1.187512 32 1 0 -1.536763 -2.020215 1.026508 33 1 0 -0.372634 1.023476 1.155973 34 1 0 -1.858566 0.426287 1.929865 35 1 0 -0.163444 -2.149837 -1.709239 36 1 0 -1.807725 -2.721702 -1.359817 37 1 0 -0.415118 -3.514535 -0.604229 38 1 0 -1.063839 1.219633 -1.358745 39 1 0 -2.850215 0.049925 -2.540371 40 1 0 -6.007685 -1.458938 0.970254 41 1 0 -5.253917 -0.332866 -3.114725 42 1 0 -3.514233 2.341808 2.287921 43 1 0 3.110491 -1.434472 3.195840 44 1 0 -2.623585 4.569435 -1.125922 45 1 0 5.129482 -0.970323 2.280535 46 1 0 3.107845 -0.080583 -1.410948 47 1 0 7.259318 -0.241268 1.301834 48 1 0 5.257542 0.650925 -2.408394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462212 0.000000 3 F 8.792016 4.697039 0.000000 4 O 4.669948 4.289413 6.325168 0.000000 5 N 5.155016 3.655019 6.245477 2.953225 0.000000 6 N 2.575539 5.342227 8.758517 3.148592 4.812151 7 N 6.017902 4.793631 6.615377 2.802940 1.362568 8 N 7.242123 5.041877 6.480765 4.819090 2.198744 9 N 9.385727 12.875140 15.857226 9.576197 11.072483 10 C 3.912243 2.905293 5.694986 1.414858 2.498887 11 C 2.853409 3.103912 6.395046 2.405709 3.868334 12 C 3.742675 2.976763 6.413234 2.421096 1.458061 13 C 5.063329 2.381671 4.152488 2.433084 2.949832 14 C 3.922025 4.109775 6.414739 2.836283 5.065522 15 C 1.767400 4.157242 7.871354 3.049262 4.334161 16 C 5.265962 1.362287 3.601897 3.753120 3.513731 17 C 6.307614 3.629268 3.625183 2.762897 3.696171 18 C 2.553285 6.276315 10.025171 4.437467 5.682907 19 C 6.568011 2.343598 2.353744 4.888107 4.557804 20 C 7.448302 4.124056 2.363900 4.155382 4.699791 21 C 6.041872 3.873343 6.165116 4.231603 1.347648 22 C 1.724713 6.033812 10.200141 5.191466 5.930103 23 C 7.533910 3.602348 1.348404 5.014750 5.038920 24 C 3.999049 7.654217 11.186454 5.225942 6.619631 25 C 7.160643 5.439161 6.709306 4.052311 2.100633 26 C 4.725833 8.747079 12.493179 6.598761 7.753454 27 C 4.998849 8.082209 11.132192 4.936487 6.682527 28 C 6.103454 10.022859 13.600702 7.518665 8.762535 29 C 6.319098 9.446343 12.356800 6.105151 7.827210 30 C 6.796111 10.344868 13.546081 7.312999 8.802242 31 C 8.223935 11.736778 14.808823 8.537590 10.034801 32 H 2.779456 2.345171 6.093956 3.315639 4.137488 33 H 3.343903 3.897322 7.469447 2.610987 2.077685 34 H 3.486809 2.314470 6.364346 3.367660 2.063618 35 H 4.397909 4.969060 6.971083 2.550446 5.230720 36 H 4.790796 3.922752 5.482274 3.123942 5.219201 37 H 3.805296 4.614422 7.099460 3.865340 5.975162 38 H 5.275072 4.630393 6.430998 0.978301 2.460034 39 H 6.524081 4.506890 4.508111 2.342249 3.886255 40 H 6.962213 2.578031 2.616830 5.859779 5.259140 41 H 8.404837 5.207631 2.604069 4.775258 5.492658 42 H 5.947532 3.499491 6.178769 4.904354 2.136188 43 H 2.456947 6.847174 11.160123 6.238895 6.763484 44 H 8.094312 6.443068 7.219042 4.650096 3.142197 45 H 4.455332 8.721917 12.728039 7.098613 8.009218 46 H 4.930587 7.466018 10.213447 4.006004 6.025466 47 H 6.801194 10.879105 14.592045 8.558015 9.669694 48 H 7.141792 9.922237 12.477392 6.252673 8.122487 6 7 8 9 10 6 N 0.000000 7 N 5.098123 0.000000 8 N 6.968302 2.262921 0.000000 9 N 7.635295 10.666372 12.639931 0.000000 10 C 3.245801 3.008768 4.534977 10.411737 0.000000 11 C 2.505720 4.491111 5.985750 10.081645 1.572404 12 C 3.582803 2.447763 3.625990 10.435218 1.555466 13 C 4.696366 3.473581 4.467208 11.866945 1.542552 14 C 3.051627 5.431497 7.084232 10.149758 2.571276 15 C 1.299268 4.924321 6.531139 8.897211 2.578059 16 C 5.541646 4.364374 4.754790 12.963536 2.585115 17 C 5.534939 3.761685 4.793751 12.274636 2.560619 18 C 1.384749 6.018769 7.779060 6.883303 4.472605 19 C 6.877177 5.294408 5.318624 14.268379 3.879496 20 C 6.872522 4.795083 5.350067 13.635257 3.858461 21 C 6.061676 2.209456 1.327215 12.248395 3.632201 22 C 2.320926 6.534698 8.001655 7.793983 4.859024 23 C 7.428373 5.448520 5.573950 14.550558 4.346582 24 C 2.463418 6.712597 8.602809 5.409124 5.576915 25 C 6.407691 1.327140 1.358813 11.686576 4.164675 26 C 3.756937 7.896207 9.672870 4.843130 6.871305 27 C 2.842248 6.498279 8.570416 4.845342 5.631215 28 C 4.894341 8.743162 10.584327 3.518327 7.969022 29 C 4.230306 7.499279 9.583361 3.520111 6.923790 30 C 5.091330 8.572018 10.549758 2.596128 7.999262 31 C 6.489191 9.697068 11.677471 1.164255 9.317465 32 H 3.335170 5.007668 6.147275 10.969135 2.149913 33 H 2.953150 2.747350 4.171041 9.455801 2.167018 34 H 4.069307 3.318950 3.931878 11.124238 2.198770 35 H 2.830889 5.336476 7.227653 9.373315 2.850302 36 H 4.088889 5.567344 7.053159 11.117686 2.786576 37 H 3.282412 6.432704 8.040793 10.196193 3.518737 38 H 3.799603 1.949220 4.088010 9.727852 1.947586 39 H 5.316436 3.602671 5.017210 11.582974 2.723631 40 H 7.603834 6.128288 5.873674 15.102079 4.740662 41 H 7.618612 5.369105 5.935175 14.053781 4.728536 42 H 6.414796 3.239038 2.154088 12.860809 4.037338 43 H 3.363976 7.401808 8.752393 7.762884 5.881197 44 H 7.112640 2.106043 2.153883 11.838152 5.001592 45 H 4.119284 8.318218 9.938485 5.643241 7.167153 46 H 2.462292 5.753228 7.911797 5.662738 4.847308 47 H 5.860079 9.693611 11.457001 3.500079 8.948932 48 H 4.858053 7.624163 9.769539 3.503342 7.244488 11 12 13 14 15 11 C 0.000000 12 C 2.561845 0.000000 13 C 2.542324 2.545419 0.000000 14 C 1.539863 3.929472 3.093804 0.000000 15 C 1.512378 2.929630 3.899340 2.498617 0.000000 16 C 3.173636 3.119022 1.398349 3.841834 4.510395 17 C 3.591718 3.658529 1.400510 3.656875 4.950770 18 C 3.694104 4.476145 5.949089 4.304071 2.232133 19 C 4.456563 4.424302 2.458157 4.863953 5.850466 20 C 4.767349 4.826067 2.447530 4.712326 6.203778 21 C 4.944477 2.547364 3.671794 6.174493 5.470697 22 C 3.934381 4.635904 6.240924 4.770220 2.452541 23 C 5.092820 5.109280 2.804092 5.206514 6.557442 24 C 4.960688 5.586291 7.083408 5.362851 3.597230 25 C 5.687607 3.497761 4.295352 6.630593 6.185646 26 C 6.195737 6.732812 8.384093 6.638875 4.748895 27 C 5.241261 5.823864 7.093718 5.416555 4.135272 28 C 7.389190 7.855533 9.487736 7.719200 5.998322 29 C 6.606182 7.089179 8.364409 6.692279 5.523684 30 C 7.573322 8.018684 9.486728 7.749739 6.330074 31 C 8.950398 9.339540 10.786992 9.059783 7.743467 32 H 1.093266 2.832539 2.644141 2.155106 2.110916 33 H 2.803565 1.091855 3.480331 4.165132 2.590647 34 H 2.784115 1.089156 2.836871 4.261185 3.152356 35 H 2.175027 4.211251 3.565481 1.090581 2.761150 36 H 2.180698 4.266516 2.722539 1.092658 3.453882 37 H 2.171003 4.725025 4.034355 1.093286 2.723201 38 H 3.238511 2.426061 2.756115 3.803804 3.775052 39 H 3.784194 3.892274 2.134262 3.672984 4.983843 40 H 5.164084 5.107032 3.433471 5.636786 6.485903 41 H 5.651899 5.733445 3.432468 5.420133 7.063531 42 H 5.135103 2.885683 3.971186 6.450573 5.656210 43 H 4.968550 5.521189 7.245201 5.806798 3.512203 44 H 6.537147 4.481694 5.097639 7.349969 7.023320 45 H 6.383303 6.918218 8.654617 6.941311 4.880412 46 H 4.588683 5.219316 6.247279 4.661909 3.727079 47 H 8.328525 8.760398 10.472156 8.691860 6.894971 48 H 7.066813 7.511841 8.608773 7.023039 6.151996 16 17 18 19 20 16 C 0.000000 17 C 2.375784 0.000000 18 C 6.676291 6.869250 0.000000 19 C 1.387641 2.790932 8.038144 0.000000 20 C 2.762093 1.394834 8.204719 2.430232 0.000000 21 C 3.820582 4.352274 6.851535 4.587890 5.045058 22 C 6.699346 7.350290 1.374835 8.050983 8.614264 23 C 2.371424 2.391945 8.693789 1.389738 1.388717 24 C 7.949949 7.849048 1.474368 9.305478 9.220196 25 C 4.967523 4.412680 7.278395 5.652253 5.156277 26 C 9.168026 9.212165 2.517479 10.536755 10.579437 27 C 8.147896 7.628249 2.490591 9.456301 9.004657 28 C 10.364125 10.207571 3.789902 11.726430 11.588944 29 C 9.470118 8.798050 3.772735 10.762113 10.165123 30 C 10.507752 10.029828 4.287196 11.836994 11.408773 31 C 11.854660 11.248958 5.719054 13.170037 12.619002 32 H 2.750570 3.868067 4.322538 3.981910 4.835969 33 H 4.150344 4.513242 3.646538 5.485875 5.770986 34 H 2.900220 4.133766 4.817280 4.177495 5.128262 35 H 4.575703 3.870956 4.126250 5.598246 5.022558 36 H 3.379858 3.033311 5.371349 4.165345 3.876374 37 H 4.555503 4.658510 4.313798 5.519902 5.604550 38 H 4.047583 2.928178 4.967768 5.108845 4.252837 39 H 3.356416 1.083105 6.670651 3.873989 2.150050 40 H 2.155613 3.873864 8.683029 1.082990 3.416132 41 H 3.845824 2.168274 8.977571 3.405275 1.083821 42 H 3.745110 4.833718 7.126110 4.438102 5.404129 43 H 7.620672 8.391740 2.219068 8.960473 9.641844 44 H 5.858084 4.972516 7.982745 6.442567 5.626565 45 H 9.294000 9.604972 2.749385 10.663670 10.945295 46 H 7.385489 6.668831 2.679046 8.650301 8.034737 47 H 11.295633 11.237634 4.664300 12.666081 12.617346 48 H 9.805707 8.876428 4.639624 11.044503 10.212028 21 22 23 24 25 21 C 0.000000 22 C 6.936295 0.000000 23 C 5.126004 8.895906 0.000000 24 C 7.823793 2.545110 9.849350 0.000000 25 C 2.097956 7.725774 5.710170 7.945833 0.000000 26 C 8.882162 3.036671 11.155324 1.406956 9.076507 27 C 7.958361 3.786316 9.809644 1.406476 7.720932 28 C 9.906104 4.422733 12.261936 2.431843 9.883950 29 C 9.084052 4.970702 11.046509 2.432055 8.650499 30 C 10.004510 5.234662 12.220366 2.812999 9.696139 31 C 11.223333 6.642819 13.493301 4.244872 10.761992 32 H 4.989040 4.228357 4.855516 5.705198 6.083840 33 H 3.207276 3.876919 6.151018 4.659995 3.883685 34 H 2.656026 4.664658 5.118604 6.070531 4.152146 35 H 6.450987 4.887885 5.757566 4.935018 6.578621 36 H 6.207962 5.795023 4.349008 6.427705 6.649929 37 H 7.053921 4.630813 5.961183 5.384631 7.646047 38 H 3.706436 5.723807 5.157814 5.646050 3.175518 39 H 4.727397 7.341744 3.377256 7.481746 4.344663 40 H 5.099015 8.544555 2.165042 10.014632 6.398784 41 H 5.826262 9.489151 2.146588 9.898112 5.622494 42 H 1.080755 7.004508 5.209661 8.215417 3.156802 43 H 7.682567 1.079849 9.868491 2.952246 8.540107 44 H 3.142637 8.543914 6.312005 8.507900 1.081125 45 H 9.055604 2.739402 11.399379 2.167250 9.477522 46 H 7.343647 4.051738 8.905973 2.149839 6.998726 47 H 10.765653 5.081714 13.251852 3.414211 10.803811 48 H 9.391393 5.911722 11.197617 3.414564 8.727309 26 27 28 29 30 26 C 0.000000 27 C 2.418990 0.000000 28 C 1.387629 2.794229 0.000000 29 C 2.794021 1.388677 2.430836 0.000000 30 C 2.418798 2.418805 1.406485 1.405242 0.000000 31 C 3.727631 3.728780 2.459482 2.459903 1.431874 32 H 6.830697 6.159084 8.100763 7.541142 8.419263 33 H 5.754263 4.949982 6.849909 6.187436 7.043813 34 H 7.110394 6.513602 8.324186 7.819186 8.645037 35 H 6.270837 4.735238 7.216712 5.924819 7.075227 36 H 7.720968 6.406366 8.785958 7.651137 8.762765 37 H 6.540839 5.593065 7.646610 6.849885 7.788663 38 H 6.980416 5.281296 7.829077 6.353808 7.562731 39 H 8.874349 7.081662 9.762181 8.159004 9.450474 40 H 11.186747 10.274669 12.425443 11.607962 12.626405 41 H 11.282342 9.553616 12.220047 10.637235 11.933244 42 H 9.205584 8.512647 10.310540 9.695045 10.540627 43 H 2.927066 4.329595 4.265883 5.332200 5.313097 44 H 9.636025 8.132178 10.330173 8.937624 10.015266 45 H 1.084520 3.408538 2.132422 3.878436 3.394444 46 H 3.397531 1.083228 3.877404 2.148412 3.403266 47 H 2.148779 3.878648 1.084426 3.413284 2.161483 48 H 3.878560 2.149937 3.413422 1.084545 2.160189 31 32 33 34 35 31 C 0.000000 32 H 9.822494 0.000000 33 H 8.360489 3.261290 0.000000 34 H 10.005086 2.627733 1.778633 0.000000 35 H 8.320703 3.063840 4.280550 4.770003 0.000000 36 H 10.046581 2.502010 4.734452 4.553507 1.775608 37 H 9.103410 2.479996 4.867613 4.902575 1.773919 38 H 8.727628 4.050890 2.615348 3.475046 3.505266 39 H 10.600752 4.328194 4.555125 4.594347 3.570500 40 H 13.986282 4.506367 6.160411 4.657264 6.466233 41 H 13.081259 5.814997 6.626118 6.128018 5.584772 42 H 11.806139 4.952655 3.590118 2.557080 6.883309 43 H 6.650768 5.161983 4.725963 5.454965 5.940555 44 H 10.982145 7.016953 4.779921 5.204686 7.179218 45 H 4.589944 6.863941 5.959292 7.134865 6.732356 46 H 4.605461 5.592472 4.463381 6.006928 3.882283 47 H 2.680996 8.978391 7.737413 9.163835 8.234476 48 H 2.681794 8.068216 6.674008 8.337262 6.141675 36 37 38 39 40 36 H 0.000000 37 H 1.771680 0.000000 38 H 4.010922 4.837611 0.000000 39 H 3.187854 4.731143 2.440409 0.000000 40 H 4.966233 6.162895 6.086098 4.956892 0.000000 41 H 4.545600 6.311860 4.801091 2.500839 4.303865 42 H 6.469722 7.229508 4.534521 5.385727 4.732780 43 H 6.826406 5.585437 6.724102 8.404616 9.385892 44 H 7.340369 8.396431 3.702457 4.741097 7.224082 45 H 8.027722 6.748146 7.509826 9.378572 11.224619 46 H 5.580408 4.985388 4.369924 6.065567 9.521705 47 H 9.769760 8.558290 8.859337 10.818965 13.326892 48 H 7.898868 7.265338 6.433121 8.131072 11.948728 41 42 43 44 45 41 H 0.000000 42 H 6.274469 0.000000 43 H 10.535658 7.679296 0.000000 44 H 5.908176 4.172517 9.359709 0.000000 45 H 11.718795 9.256570 2.264849 10.119432 0.000000 46 H 8.537304 7.962508 4.801616 7.386014 4.301825 47 H 13.270095 11.122683 4.714209 11.256493 2.454706 48 H 10.580997 10.092497 6.353436 8.894471 4.962952 46 47 48 46 H 0.000000 47 H 4.961828 0.000000 48 H 2.480161 4.309165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691998 0.0622157 0.0589896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2350971142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= -0.000034 0.000043 0.000034 Rot= 1.000000 -0.000031 0.000001 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 3.33D-15 for 2848. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1647 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2596. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2735 1909. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967666 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 0.000013676 -0.000004630 0.000016734 2 9 0.000000415 -0.000005203 -0.000002318 3 9 -0.000013399 -0.000000190 -0.000004709 4 8 -0.000016430 0.000028650 0.000005851 5 7 -0.000005195 0.000012669 0.000008300 6 7 -0.000019036 0.000008420 0.000003227 7 7 0.000012114 0.000003212 0.000010474 8 7 -0.000015023 0.000001788 0.000007622 9 7 0.000000591 -0.000008601 -0.000021492 10 6 -0.000005983 -0.000004308 -0.000004841 11 6 0.000005644 0.000002399 0.000004084 12 6 -0.000014768 -0.000004959 -0.000013929 13 6 0.000001916 -0.000005156 0.000037030 14 6 -0.000003155 0.000007909 0.000014782 15 6 0.000001336 0.000000747 -0.000042162 16 6 0.000022445 0.000006087 -0.000019658 17 6 -0.000002106 0.000001499 -0.000006207 18 6 0.000030231 0.000002236 0.000009303 19 6 -0.000024551 -0.000001414 -0.000019960 20 6 0.000006631 0.000004374 -0.000008789 21 6 0.000003474 -0.000018550 0.000015113 22 6 -0.000012397 -0.000006041 -0.000012340 23 6 0.000013497 -0.000005899 0.000027671 24 6 -0.000014622 -0.000005439 -0.000007817 25 6 0.000017514 -0.000011834 -0.000024079 26 6 -0.000011783 0.000004679 -0.000001978 27 6 0.000000589 -0.000012370 0.000025985 28 6 0.000015079 0.000003943 -0.000015144 29 6 0.000004071 0.000004268 -0.000009957 30 6 -0.000007812 -0.000011842 -0.000009681 31 6 0.000008802 0.000026082 0.000038860 32 1 -0.000006039 -0.000004082 -0.000000894 33 1 -0.000001148 0.000002297 -0.000005369 34 1 0.000009819 -0.000000719 0.000003534 35 1 0.000000744 -0.000001667 -0.000004789 36 1 -0.000002240 -0.000000003 -0.000004816 37 1 0.000003736 -0.000001954 -0.000004125 38 1 0.000009102 -0.000012433 0.000007487 39 1 -0.000006354 0.000003053 -0.000002298 40 1 0.000004164 -0.000000200 0.000000881 41 1 0.000002557 0.000002078 0.000002221 42 1 0.000002032 -0.000002377 0.000005994 43 1 -0.000003309 -0.000006112 0.000000075 44 1 -0.000002170 0.000002809 0.000004413 45 1 0.000002874 0.000003714 -0.000000617 46 1 -0.000003278 0.000003435 -0.000003476 47 1 -0.000003023 -0.000000741 -0.000003177 48 1 0.000000768 0.000000379 0.000004983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042162 RMS 0.000011518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034466 RMS 0.000007237 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= -6.95D-08 DEPred=-1.02D-07 R= 6.78D-01 Trust test= 6.78D-01 RLast= 3.80D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00122 0.00241 0.00377 0.00623 0.00676 Eigenvalues --- 0.00899 0.00956 0.01176 0.01457 0.01552 Eigenvalues --- 0.01604 0.01720 0.01747 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 --- 0.02317 0.02429 0.02438 0.02456 0.02849 Eigenvalues --- 0.03278 0.03773 0.04772 0.04900 0.05153 Eigenvalues --- 0.05510 0.05543 0.05626 0.05799 0.05987 Eigenvalues --- 0.06762 0.07591 0.08125 0.09382 0.12863 Eigenvalues --- 0.14665 0.15882 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16010 0.16036 0.16104 0.16213 0.17049 Eigenvalues --- 0.17793 0.19060 0.19265 0.21895 0.22225 Eigenvalues --- 0.22504 0.22880 0.23118 0.23562 0.23977 Eigenvalues --- 0.24261 0.24644 0.24733 0.24970 0.24985 Eigenvalues --- 0.25001 0.25076 0.25241 0.25644 0.25711 Eigenvalues --- 0.26422 0.26985 0.27415 0.28517 0.29709 Eigenvalues --- 0.30934 0.31702 0.32609 0.33238 0.34419 Eigenvalues --- 0.34521 0.34616 0.34680 0.34804 0.35058 Eigenvalues --- 0.35292 0.35408 0.35437 0.35451 0.35535 Eigenvalues --- 0.35604 0.35631 0.35712 0.35889 0.36043 Eigenvalues --- 0.36207 0.39824 0.40791 0.41135 0.41776 Eigenvalues --- 0.42226 0.42526 0.43386 0.44694 0.45559 Eigenvalues --- 0.45696 0.46145 0.46601 0.46938 0.47075 Eigenvalues --- 0.47160 0.47699 0.48362 0.49311 0.50853 Eigenvalues --- 0.51325 0.52598 0.53670 0.54874 0.59741 Eigenvalues --- 0.61193 0.65015 1.25359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.48043307D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17378 0.09874 -0.08366 -0.22544 -0.03090 RFO-DIIS coefs: 0.05284 0.00772 0.00692 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074312 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33990 0.00002 0.00003 0.00006 0.00009 3.33999 R2 3.25924 -0.00001 -0.00003 -0.00001 -0.00004 3.25919 R3 2.57435 -0.00000 -0.00000 0.00001 0.00000 2.57435 R4 2.54811 0.00001 -0.00000 -0.00000 -0.00000 2.54811 R5 2.67369 -0.00001 -0.00002 -0.00002 -0.00003 2.67366 R6 1.84872 -0.00002 0.00000 -0.00002 -0.00002 1.84870 R7 2.57488 -0.00000 -0.00006 0.00002 -0.00004 2.57484 R8 2.75534 -0.00001 0.00002 -0.00004 -0.00002 2.75532 R9 2.54669 -0.00001 0.00002 -0.00001 0.00001 2.54670 R10 2.45526 -0.00001 0.00001 -0.00002 -0.00000 2.45526 R11 2.61680 0.00002 0.00001 0.00003 0.00004 2.61684 R12 2.50793 -0.00001 0.00001 -0.00002 -0.00001 2.50792 R13 2.50807 0.00001 -0.00000 0.00002 0.00002 2.50809 R14 2.56778 0.00002 0.00001 0.00003 0.00004 2.56782 R15 2.20012 0.00001 0.00002 0.00000 0.00002 2.20014 R16 2.97141 0.00000 -0.00004 0.00005 0.00001 2.97142 R17 2.93940 -0.00001 0.00002 -0.00004 -0.00001 2.93939 R18 2.91500 -0.00001 0.00002 -0.00001 0.00000 2.91501 R19 2.90992 -0.00001 -0.00002 -0.00001 -0.00003 2.90989 R20 2.85798 -0.00000 -0.00002 -0.00000 -0.00002 2.85796 R21 2.06597 0.00001 -0.00002 0.00001 -0.00001 2.06596 R22 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 -0.00001 0.00000 -0.00001 2.05819 R24 2.64250 -0.00002 -0.00000 -0.00003 -0.00004 2.64246 R25 2.64658 0.00001 0.00001 0.00002 0.00003 2.64661 R26 2.06090 0.00000 0.00001 -0.00000 0.00001 2.06091 R27 2.06482 0.00000 -0.00001 0.00001 -0.00000 2.06482 R28 2.06601 0.00000 -0.00001 0.00001 0.00000 2.06601 R29 2.62226 0.00002 -0.00001 0.00002 0.00001 2.62227 R30 2.63585 -0.00000 -0.00001 -0.00001 -0.00002 2.63583 R31 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 0.00001 -0.00001 -0.00000 2.59806 R33 2.78615 -0.00001 0.00000 -0.00002 -0.00001 2.78614 R34 2.62622 -0.00002 0.00001 -0.00002 -0.00001 2.62621 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62429 0.00001 0.00001 0.00001 0.00002 2.62432 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 -0.00002 0.00001 -0.00001 2.04232 R39 2.04062 -0.00000 -0.00001 -0.00000 -0.00001 2.04061 R40 2.65876 -0.00000 0.00002 -0.00001 0.00002 2.65878 R41 2.65786 -0.00002 0.00001 -0.00002 -0.00001 2.65784 R42 2.04303 0.00000 -0.00001 0.00001 -0.00000 2.04303 R43 2.62224 0.00001 0.00001 0.00002 0.00003 2.62226 R44 2.04945 -0.00000 -0.00002 0.00000 -0.00002 2.04942 R45 2.62422 0.00001 -0.00001 0.00001 0.00001 2.62422 R46 2.04700 0.00000 -0.00001 0.00001 0.00000 2.04700 R47 2.65787 -0.00001 0.00001 -0.00002 -0.00001 2.65786 R48 2.04927 -0.00000 -0.00001 -0.00001 -0.00001 2.04925 R49 2.65552 -0.00000 0.00001 -0.00000 0.00001 2.65553 R50 2.04949 -0.00001 -0.00001 -0.00001 -0.00001 2.04948 R51 2.70585 0.00001 -0.00003 0.00001 -0.00002 2.70583 A1 1.55712 0.00000 -0.00003 0.00001 -0.00002 1.55710 A2 1.87689 -0.00000 -0.00006 0.00005 -0.00001 1.87688 A3 2.10089 -0.00003 0.00005 -0.00007 -0.00002 2.10087 A4 1.90624 0.00002 -0.00001 0.00002 0.00001 1.90625 A5 2.27588 0.00001 -0.00003 0.00004 0.00001 2.27589 A6 1.96343 0.00000 -0.00004 0.00003 -0.00001 1.96341 A7 1.79236 0.00000 -0.00004 0.00005 0.00000 1.79236 A8 1.79262 0.00000 -0.00012 0.00009 -0.00002 1.79260 A9 1.87039 0.00001 -0.00005 0.00009 0.00004 1.87042 A10 1.90419 -0.00002 0.00010 -0.00011 -0.00001 1.90418 A11 1.93103 0.00000 0.00001 -0.00003 -0.00002 1.93101 A12 1.91945 0.00000 -0.00006 0.00003 -0.00002 1.91942 A13 1.90943 -0.00001 -0.00001 0.00002 0.00000 1.90943 A14 1.92851 0.00001 0.00001 -0.00000 0.00001 1.92852 A15 1.94449 0.00001 0.00000 0.00004 0.00004 1.94453 A16 1.97869 -0.00000 -0.00004 0.00003 -0.00001 1.97868 A17 1.85210 -0.00000 -0.00002 -0.00001 -0.00004 1.85206 A18 1.91794 -0.00000 -0.00001 -0.00000 -0.00002 1.91792 A19 1.89673 -0.00000 0.00002 -0.00004 -0.00003 1.89670 A20 1.86960 0.00000 0.00006 -0.00001 0.00005 1.86965 A21 1.95473 -0.00003 0.00003 -0.00010 -0.00007 1.95466 A22 1.88984 0.00000 0.00005 -0.00006 -0.00001 1.88983 A23 1.87334 0.00001 -0.00004 0.00011 0.00007 1.87341 A24 1.89572 0.00001 0.00003 -0.00004 -0.00001 1.89572 A25 1.94194 0.00001 -0.00003 0.00007 0.00004 1.94197 A26 1.90721 -0.00000 -0.00004 0.00001 -0.00002 1.90719 A27 2.14630 0.00001 0.00003 0.00005 0.00008 2.14639 A28 2.10930 -0.00001 -0.00002 -0.00003 -0.00005 2.10925 A29 2.02757 -0.00001 -0.00001 -0.00002 -0.00003 2.02754 A30 1.92667 0.00000 0.00006 -0.00000 0.00005 1.92672 A31 1.93236 0.00000 -0.00003 0.00002 -0.00001 1.93236 A32 1.91835 0.00000 -0.00003 0.00001 -0.00002 1.91833 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00001 1.89956 A34 1.89611 -0.00000 -0.00000 -0.00002 -0.00002 1.89609 A35 1.88997 -0.00000 -0.00000 -0.00000 -0.00000 1.88996 A36 1.97864 -0.00000 0.00003 -0.00003 0.00000 1.97865 A37 2.10696 -0.00001 -0.00003 -0.00002 -0.00006 2.10691 A38 2.19700 0.00002 -0.00000 0.00005 0.00005 2.19705 A39 2.08117 -0.00000 0.00001 -0.00000 0.00001 2.08118 A40 2.04045 -0.00000 -0.00002 -0.00001 -0.00003 2.04042 A41 2.16156 0.00001 0.00001 0.00002 0.00003 2.16159 A42 2.13324 0.00000 0.00001 0.00001 0.00002 2.13326 A43 2.05809 0.00001 0.00002 0.00001 0.00003 2.05812 A44 2.09183 -0.00001 -0.00004 -0.00002 -0.00005 2.09178 A45 1.99840 -0.00001 0.00001 -0.00001 -0.00001 1.99839 A46 2.07625 -0.00000 0.00000 -0.00001 -0.00001 2.07625 A47 2.20852 0.00001 -0.00001 0.00002 0.00002 2.20854 A48 2.04662 0.00000 0.00000 0.00000 0.00001 2.04662 A49 2.11195 -0.00000 0.00001 -0.00001 -0.00001 2.11194 A50 2.12462 0.00000 -0.00001 0.00001 0.00000 2.12462 A51 2.06785 0.00000 -0.00000 0.00001 0.00000 2.06786 A52 2.12112 -0.00000 -0.00000 -0.00000 -0.00001 2.12112 A53 2.09421 0.00000 0.00000 -0.00000 0.00000 2.09421 A54 1.92980 -0.00001 0.00008 -0.00007 0.00000 1.92980 A55 2.14373 0.00001 -0.00006 0.00002 -0.00004 2.14369 A56 2.20964 0.00001 -0.00001 0.00005 0.00004 2.20968 A57 1.92716 0.00001 0.00003 0.00001 0.00004 1.92720 A58 2.10480 -0.00001 -0.00005 -0.00002 -0.00007 2.10473 A59 2.25122 0.00000 0.00002 0.00001 0.00003 2.25125 A60 2.06889 0.00000 0.00001 0.00001 0.00002 2.06891 A61 2.08478 -0.00000 -0.00000 0.00000 -0.00000 2.08478 A62 2.12951 -0.00000 -0.00001 -0.00002 -0.00002 2.12949 A63 2.12530 0.00001 0.00001 0.00003 0.00004 2.12534 A64 2.08813 -0.00000 -0.00000 -0.00001 -0.00001 2.08811 A65 2.06976 -0.00001 -0.00000 -0.00002 -0.00002 2.06974 A66 2.00373 -0.00001 0.00010 -0.00009 0.00001 2.00374 A67 2.12300 0.00000 -0.00006 0.00005 -0.00000 2.12299 A68 2.15645 0.00000 -0.00004 0.00004 -0.00000 2.15644 A69 2.11118 0.00000 0.00000 0.00001 0.00001 2.11119 A70 2.10023 0.00000 0.00003 0.00000 0.00003 2.10026 A71 2.07176 -0.00001 -0.00003 -0.00001 -0.00004 2.07172 A72 2.11078 0.00001 0.00001 0.00001 0.00003 2.11081 A73 2.07432 -0.00000 0.00000 -0.00001 -0.00001 2.07431 A74 2.09809 -0.00000 -0.00002 -0.00000 -0.00002 2.09807 A75 2.09297 0.00000 -0.00002 0.00001 -0.00001 2.09296 A76 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A77 2.09160 -0.00000 0.00002 -0.00001 0.00001 2.09161 A78 2.09323 0.00000 -0.00003 0.00000 -0.00002 2.09321 A79 2.09880 0.00000 0.00000 0.00001 0.00001 2.09882 A80 2.09115 -0.00000 0.00002 -0.00001 0.00001 2.09116 A81 2.08845 -0.00000 0.00003 -0.00002 0.00002 2.08846 A82 2.09631 -0.00000 -0.00002 0.00000 -0.00001 2.09630 A83 2.09843 0.00001 -0.00002 0.00001 -0.00000 2.09842 A84 3.14054 0.00003 -0.00013 0.00047 0.00034 3.14089 A85 3.14069 0.00003 0.00024 0.00037 0.00061 3.14129 D1 0.00650 -0.00000 0.00005 -0.00008 -0.00002 0.00648 D2 3.11365 0.00000 0.00005 -0.00005 -0.00001 3.11364 D3 -0.00373 -0.00000 -0.00004 0.00009 0.00004 -0.00369 D4 3.13382 0.00000 0.00007 0.00008 0.00015 3.13397 D5 -2.79439 0.00000 -0.00021 0.00030 0.00008 -2.79431 D6 -0.71681 0.00001 -0.00026 0.00033 0.00007 -0.71675 D7 1.40834 0.00001 -0.00017 0.00024 0.00007 1.40841 D8 3.12186 -0.00001 0.00040 -0.00031 0.00010 3.12195 D9 -0.00150 -0.00001 0.00002 -0.00017 -0.00015 -0.00164 D10 -0.99014 0.00000 0.00012 -0.00005 0.00007 -0.99007 D11 1.09970 -0.00001 0.00021 -0.00020 0.00001 1.09971 D12 -3.12646 -0.00000 0.00017 -0.00015 0.00002 -3.12644 D13 2.12884 0.00000 0.00059 -0.00023 0.00036 2.12920 D14 -2.06451 -0.00001 0.00068 -0.00037 0.00031 -2.06420 D15 -0.00748 -0.00000 0.00064 -0.00033 0.00031 -0.00717 D16 -0.00328 0.00001 0.00005 0.00005 0.00010 -0.00318 D17 -3.13880 0.00000 -0.00004 0.00005 0.00000 -3.13880 D18 -3.12421 0.00001 -0.00038 0.00021 -0.00017 -3.12438 D19 0.02345 0.00000 -0.00048 0.00021 -0.00027 0.02318 D20 -0.00735 0.00000 -0.00005 0.00004 -0.00000 -0.00736 D21 -3.11240 -0.00000 -0.00004 0.00002 -0.00002 -3.11242 D22 0.00447 -0.00000 0.00001 0.00003 0.00004 0.00450 D23 -3.13381 -0.00000 -0.00000 -0.00003 -0.00003 -3.13384 D24 0.00588 0.00000 -0.00009 0.00024 0.00015 0.00603 D25 -3.14018 0.00000 0.00003 0.00000 0.00004 -3.14015 D26 0.00639 -0.00000 -0.00010 0.00009 -0.00001 0.00637 D27 -3.14156 0.00000 -0.00000 0.00009 0.00009 -3.14147 D28 -0.00781 -0.00000 0.00012 -0.00021 -0.00009 -0.00789 D29 3.13836 0.00000 -0.00001 0.00003 0.00003 3.13838 D30 -0.91894 -0.00001 -0.00005 -0.00006 -0.00011 -0.91905 D31 1.25538 -0.00001 -0.00009 -0.00002 -0.00011 1.25527 D32 -2.98051 -0.00000 -0.00006 -0.00002 -0.00008 -2.98059 D33 -2.98665 0.00001 -0.00010 -0.00000 -0.00010 -2.98675 D34 -0.81233 0.00001 -0.00014 0.00004 -0.00010 -0.81244 D35 1.23496 0.00001 -0.00011 0.00004 -0.00007 1.23489 D36 1.17537 -0.00000 -0.00007 -0.00004 -0.00011 1.17526 D37 -2.93350 -0.00000 -0.00012 0.00001 -0.00011 -2.93361 D38 -0.88620 -0.00000 -0.00008 0.00001 -0.00007 -0.88628 D39 1.15174 -0.00001 0.00036 -0.00033 0.00004 1.15178 D40 -0.93465 0.00000 0.00027 -0.00017 0.00010 -0.93455 D41 -3.03469 -0.00000 0.00031 -0.00020 0.00010 -3.03459 D42 -3.08467 -0.00000 0.00032 -0.00026 0.00006 -3.08461 D43 1.11213 0.00001 0.00022 -0.00010 0.00012 1.11225 D44 -0.98792 0.00000 0.00027 -0.00014 0.00013 -0.98779 D45 -0.97494 -0.00001 0.00027 -0.00022 0.00006 -0.97488 D46 -3.06133 0.00000 0.00018 -0.00006 0.00012 -3.06121 D47 1.12182 0.00000 0.00022 -0.00010 0.00012 1.12194 D48 -3.09814 0.00000 0.00030 -0.00026 0.00004 -3.09810 D49 0.04891 0.00001 0.00035 -0.00024 0.00012 0.04902 D50 1.12833 -0.00001 0.00037 -0.00036 0.00000 1.12834 D51 -2.00780 -0.00000 0.00042 -0.00034 0.00008 -2.00773 D52 -0.98736 -0.00001 0.00044 -0.00041 0.00002 -0.98733 D53 2.15969 -0.00001 0.00049 -0.00039 0.00010 2.15979 D54 1.12776 0.00000 -0.00008 -0.00007 -0.00014 1.12761 D55 -0.97689 0.00000 -0.00009 -0.00007 -0.00016 -0.97705 D56 -3.06414 0.00000 -0.00006 -0.00009 -0.00015 -3.06429 D57 -1.08028 -0.00000 -0.00002 -0.00012 -0.00014 -1.08043 D58 3.09826 -0.00000 -0.00004 -0.00013 -0.00016 3.09809 D59 1.01100 -0.00000 -0.00000 -0.00014 -0.00015 1.01086 D60 -3.12090 -0.00000 -0.00009 -0.00009 -0.00018 -3.12108 D61 1.05764 -0.00000 -0.00011 -0.00009 -0.00020 1.05744 D62 -1.02961 -0.00000 -0.00007 -0.00011 -0.00018 -1.02980 D63 1.96344 -0.00000 -0.00002 0.00007 0.00005 1.96349 D64 -1.21718 0.00000 -0.00002 0.00009 0.00007 -1.21711 D65 -2.13113 0.00000 -0.00005 0.00013 0.00008 -2.13105 D66 0.97144 0.00000 -0.00006 0.00016 0.00010 0.97153 D67 -0.07361 -0.00000 -0.00001 0.00008 0.00007 -0.07354 D68 3.02896 0.00000 -0.00001 0.00010 0.00008 3.02904 D69 -0.00048 -0.00000 -0.00001 0.00004 0.00002 -0.00046 D70 -3.14118 0.00000 0.00002 0.00003 0.00004 -3.14114 D71 3.13590 -0.00000 -0.00007 0.00002 -0.00005 3.13585 D72 -0.00480 -0.00000 -0.00004 0.00001 -0.00003 -0.00483 D73 3.14082 -0.00000 0.00000 -0.00005 -0.00004 3.14078 D74 0.00694 -0.00000 0.00000 -0.00005 -0.00005 0.00689 D75 0.00433 0.00000 0.00006 -0.00003 0.00003 0.00435 D76 -3.12956 -0.00000 0.00005 -0.00003 0.00002 -3.12953 D77 -3.13886 0.00000 0.00003 0.00001 0.00004 -3.13882 D78 0.00289 0.00000 0.00002 0.00001 0.00004 0.00292 D79 0.00186 0.00000 -0.00000 0.00002 0.00002 0.00188 D80 -3.13958 0.00000 -0.00000 0.00002 0.00002 -3.13956 D81 -0.00104 -0.00000 -0.00003 0.00002 -0.00001 -0.00105 D82 -3.14147 -0.00000 -0.00001 0.00000 -0.00000 -3.14147 D83 3.13270 0.00000 -0.00003 0.00003 -0.00000 3.13270 D84 -0.00773 0.00000 -0.00000 0.00001 0.00000 -0.00773 D85 0.00056 0.00000 0.00003 -0.00008 -0.00006 0.00050 D86 -3.13656 -0.00000 -0.00010 -0.00008 -0.00018 -3.13674 D87 3.13854 0.00000 0.00004 -0.00002 0.00002 3.13855 D88 0.00142 -0.00000 -0.00008 -0.00002 -0.00010 0.00131 D89 -3.05988 -0.00001 -0.00082 -0.00045 -0.00127 -3.06115 D90 0.08241 -0.00001 -0.00087 -0.00041 -0.00128 0.08113 D91 0.08547 -0.00001 -0.00084 -0.00051 -0.00134 0.08413 D92 -3.05543 -0.00001 -0.00088 -0.00048 -0.00136 -3.05678 D93 -3.14144 0.00000 -0.00003 0.00003 0.00000 -3.14144 D94 0.00180 -0.00000 0.00003 -0.00003 0.00000 0.00180 D95 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 D96 -3.13995 0.00000 0.00003 -0.00003 0.00000 -3.13995 D97 3.14107 -0.00000 0.00005 -0.00005 -0.00001 3.14106 D98 -0.00219 -0.00000 -0.00001 0.00001 -0.00001 -0.00219 D99 -0.00167 -0.00000 0.00002 -0.00003 -0.00001 -0.00168 D100 3.13826 0.00000 -0.00004 0.00003 -0.00001 3.13825 D101 -3.13719 -0.00000 -0.00008 -0.00001 -0.00009 -3.13727 D102 0.01058 -0.00000 -0.00014 -0.00004 -0.00019 0.01040 D103 0.00372 -0.00000 -0.00003 -0.00004 -0.00007 0.00365 D104 -3.13170 -0.00000 -0.00010 -0.00008 -0.00018 -3.13187 D105 3.13800 0.00000 0.00007 0.00000 0.00007 3.13807 D106 -0.00161 0.00000 0.00007 0.00000 0.00007 -0.00154 D107 -0.00292 0.00000 0.00002 0.00003 0.00006 -0.00286 D108 3.14066 0.00000 0.00002 0.00004 0.00006 3.14072 D109 -0.00204 0.00000 0.00002 0.00002 0.00004 -0.00199 D110 -3.14061 -0.00000 -0.00001 -0.00000 -0.00001 -3.14062 D111 3.13348 0.00000 0.00009 0.00006 0.00014 3.13362 D112 -0.00510 0.00000 0.00006 0.00003 0.00009 -0.00501 D113 0.00045 -0.00000 -0.00000 -0.00001 -0.00001 0.00044 D114 -3.14007 -0.00000 -0.00001 -0.00001 -0.00002 -3.14009 D115 3.14003 -0.00000 -0.00000 -0.00001 -0.00001 3.14002 D116 -0.00049 -0.00000 -0.00001 -0.00001 -0.00002 -0.00051 D117 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D118 -3.14107 -0.00000 -0.00000 -0.00002 -0.00003 -3.14110 D119 3.13809 0.00000 0.00003 0.00003 0.00005 3.13814 D120 -0.00248 -0.00000 0.00002 -0.00000 0.00002 -0.00246 D121 0.00129 0.00000 -0.00001 -0.00001 -0.00002 0.00127 D122 -3.14133 0.00000 -0.00001 0.00002 0.00001 -3.14132 D123 -3.14137 0.00000 -0.00000 -0.00001 -0.00001 -3.14138 D124 -0.00081 0.00000 0.00000 0.00002 0.00002 -0.00079 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004820 0.000006 NO RMS Displacement 0.000743 0.000004 NO Predicted change in Energy=-6.348158D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759199 -1.785056 2.575139 2 9 0 -3.575472 -1.116076 1.752174 3 9 0 -7.051984 -1.124694 -1.406289 4 8 0 -0.881708 0.261258 -1.288571 5 7 0 -2.112381 2.063924 0.700624 6 7 0 1.549005 -1.025253 0.244361 7 7 0 -1.793287 2.766178 -0.422567 8 7 0 -3.438879 3.817355 0.721089 9 7 0 8.657565 1.018845 -1.649419 10 6 0 -1.570821 -0.221916 -0.151278 11 6 0 -0.894318 -1.580872 0.258665 12 6 0 -1.432663 0.810224 1.004165 13 6 0 -3.057553 -0.468396 -0.480442 14 6 0 -0.816082 -2.552108 -0.933692 15 6 0 0.477284 -1.407277 0.871709 16 6 0 -3.986647 -0.899260 0.471645 17 6 0 -3.548005 -0.272510 -1.777578 18 6 0 2.662464 -0.995883 1.067120 19 6 0 -5.327328 -1.127024 0.195494 20 6 0 -4.886144 -0.487584 -2.107212 21 6 0 -3.094341 2.707512 1.362230 22 6 0 2.421665 -1.376296 2.366145 23 6 0 -5.754085 -0.911385 -1.109395 24 6 0 3.956624 -0.572033 0.502101 25 6 0 -2.619791 3.802823 -0.363030 26 6 0 5.143092 -0.610973 1.257301 27 6 0 4.019065 -0.113832 -0.826173 28 6 0 6.351334 -0.203158 0.710136 29 6 0 5.222856 0.295860 -1.384270 30 6 0 6.400552 0.255031 -0.618709 31 6 0 7.645198 0.676254 -1.187625 32 1 0 -1.536775 -2.020220 1.026416 33 1 0 -0.372676 1.023443 1.156180 34 1 0 -1.858494 0.426044 1.930080 35 1 0 -0.163669 -2.149692 -1.709449 36 1 0 -1.807843 -2.721701 -1.359775 37 1 0 -0.415049 -3.514407 -0.604407 38 1 0 -1.063815 1.219913 -1.358362 39 1 0 -2.850046 0.050217 -2.540346 40 1 0 -6.007830 -1.459004 0.969815 41 1 0 -5.253616 -0.332553 -3.114981 42 1 0 -3.514012 2.341678 2.288547 43 1 0 3.110508 -1.435010 3.195671 44 1 0 -2.623799 4.569439 -1.125337 45 1 0 5.129118 -0.967772 2.281341 46 1 0 3.108277 -0.082862 -1.411741 47 1 0 7.258938 -0.238918 1.302538 48 1 0 5.257963 0.648539 -2.409260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462531 0.000000 3 F 8.792180 4.697031 0.000000 4 O 4.669928 4.289469 6.325111 0.000000 5 N 5.155039 3.654968 6.245481 2.953144 0.000000 6 N 2.575581 5.342472 8.758512 3.148548 4.812165 7 N 6.017903 4.793493 6.615170 2.802778 1.362549 8 N 7.242124 5.041878 6.481058 4.819096 2.198758 9 N 9.385783 12.875399 15.856979 9.576109 11.072788 10 C 3.912256 2.905388 5.695016 1.414839 2.498817 11 C 2.853394 3.104060 6.395078 2.405732 3.868274 12 C 3.742686 2.976874 6.413343 2.421065 1.458052 13 C 5.063375 2.381660 4.152517 2.433058 2.949731 14 C 3.921960 4.109781 6.414619 2.836420 5.065484 15 C 1.767446 4.157505 7.871404 3.049209 4.334151 16 C 5.266154 1.362288 3.601909 3.753107 3.513654 17 C 6.307610 3.629258 3.625181 2.762820 3.696137 18 C 2.553298 6.276591 10.025211 4.437436 5.682947 19 C 6.568221 2.343581 2.353753 4.888079 4.557761 20 C 7.448338 4.124043 2.363908 4.155292 4.699776 21 C 6.041861 3.873418 6.165503 4.231625 1.347655 22 C 1.724690 6.034097 10.200225 5.191417 5.930148 23 C 7.534053 3.602337 1.348402 5.014704 5.038912 24 C 3.999054 7.654485 11.186457 5.225929 6.619706 25 C 7.160643 5.439024 6.709183 4.052190 2.100618 26 C 4.725853 8.747193 12.493138 6.598520 7.752861 27 C 4.998863 8.082658 11.132228 4.936809 6.683439 28 C 6.103492 10.023011 13.600640 7.518471 8.762091 29 C 6.319126 9.446767 12.356785 6.105412 7.828061 30 C 6.796136 10.345147 13.546019 7.313006 8.802429 31 C 8.223954 11.737048 14.808726 8.537595 10.035012 32 H 2.779450 2.345311 6.094058 3.315633 4.137353 33 H 3.343988 3.897519 7.469531 2.610909 2.077668 34 H 3.486743 2.314691 6.364627 3.367637 2.063655 35 H 4.397992 4.969064 6.970754 2.550568 5.230725 36 H 4.790674 3.922597 5.482117 3.124234 5.219213 37 H 3.805131 4.614514 7.099483 3.865424 5.975100 38 H 5.275001 4.630410 6.430991 0.978290 2.459932 39 H 6.524037 4.506907 4.508080 2.342185 3.886264 40 H 6.962475 2.577993 2.616848 5.859756 5.259088 41 H 8.404830 5.207617 2.604082 4.775140 5.492658 42 H 5.947470 3.499647 6.179384 4.904380 2.136169 43 H 2.456877 6.847462 11.160223 6.238874 6.763607 44 H 8.094307 6.442890 7.218788 4.649941 3.142179 45 H 4.455386 8.721921 12.728020 7.098227 8.008069 46 H 4.930602 7.466618 10.213537 4.006691 6.027109 47 H 6.801225 10.879155 14.591944 8.557695 9.668868 48 H 7.141813 9.922751 12.477384 6.253119 8.123833 6 7 8 9 10 6 N 0.000000 7 N 5.098103 0.000000 8 N 6.968293 2.262940 0.000000 9 N 7.635206 10.666707 12.640210 0.000000 10 C 3.245796 3.008620 4.535016 10.411714 0.000000 11 C 2.505742 4.490998 5.985773 10.081556 1.572410 12 C 3.582823 2.447727 3.625999 10.435407 1.555458 13 C 4.696361 3.473354 4.467298 11.866861 1.542555 14 C 3.051677 5.431422 7.084309 10.149579 2.571303 15 C 1.299266 4.924263 6.531140 8.897143 2.578045 16 C 5.541748 4.364158 4.754864 12.963569 2.585158 17 C 5.534832 3.761478 4.793980 12.274362 2.560600 18 C 1.384770 6.018803 7.779035 6.883309 4.472608 19 C 6.877259 5.294192 5.318776 14.268346 3.879538 20 C 6.872418 4.794868 5.350361 13.634917 3.858449 21 C 6.061668 2.209453 1.327223 12.248629 3.632267 22 C 2.320934 6.534740 8.001637 7.794094 4.859008 23 C 7.428374 5.448314 5.574212 14.550363 4.346614 24 C 2.463426 6.712685 8.602799 5.409138 5.576928 25 C 6.407660 1.327135 1.358834 11.686920 4.164577 26 C 3.757012 7.895598 9.672013 4.843227 6.871105 27 C 2.842170 6.499291 8.571416 4.845242 5.631518 28 C 4.894401 8.742701 10.583615 3.518450 7.968872 29 C 4.230244 7.500240 9.584316 3.519977 6.924045 30 C 5.091318 8.572241 10.549862 2.596129 7.999297 31 C 6.489167 9.697324 11.677605 1.164263 9.317496 32 H 3.335207 5.007490 6.147235 10.969074 2.149888 33 H 2.953206 2.747308 4.170953 9.456038 2.167006 34 H 4.069270 3.318950 3.931955 11.124375 2.198785 35 H 2.831075 5.336431 7.227736 9.373227 2.850315 36 H 4.088962 5.567350 7.053334 11.117569 2.786677 37 H 3.282347 6.432601 8.040847 10.195820 3.518755 38 H 3.799515 1.949045 4.088001 9.727814 1.947557 39 H 5.316283 3.602522 5.017471 11.582620 2.723622 40 H 7.603958 6.128071 5.873784 15.102116 4.740705 41 H 7.618442 5.368901 5.935523 14.053295 4.728505 42 H 6.414753 3.239018 2.154111 12.860977 4.037418 43 H 3.363990 7.401948 8.752449 7.763127 5.881199 44 H 7.112591 2.106036 2.153898 11.838520 5.001464 45 H 4.119442 8.317042 9.936921 5.643355 7.166807 46 H 2.462134 5.755069 7.913653 5.662582 4.847892 47 H 5.860154 9.692748 11.455772 3.500311 8.948659 48 H 4.857948 7.625711 9.771158 3.503109 7.244893 11 12 13 14 15 11 C 0.000000 12 C 2.561821 0.000000 13 C 2.542335 2.545427 0.000000 14 C 1.539850 3.929471 3.093782 0.000000 15 C 1.512366 2.929633 3.899344 2.498581 0.000000 16 C 3.173713 3.119094 1.398330 3.841792 4.510522 17 C 3.591679 3.658563 1.400528 3.656790 4.950694 18 C 3.694119 4.476165 5.949100 4.304111 2.232139 19 C 4.456630 4.424398 2.458162 4.863874 5.850584 20 C 4.767319 4.826128 2.447549 4.712199 6.203722 21 C 4.944511 2.547368 3.671946 6.174571 5.470703 22 C 3.934344 4.635915 6.240927 4.770164 2.452533 23 C 5.092851 5.109380 2.804123 5.206411 6.557487 24 C 4.960711 5.586333 7.083418 5.362921 3.597228 25 C 5.687525 3.497734 4.295199 6.630549 6.185596 26 C 6.195829 6.732342 8.383953 6.639293 4.748952 27 C 5.241223 5.824547 7.093925 5.416216 4.135217 28 C 7.389276 7.855190 9.487623 7.719559 5.998373 29 C 6.606147 7.089790 8.364578 6.691989 5.523637 30 C 7.573338 8.018803 9.486739 7.749777 6.330064 31 C 8.950403 9.339671 10.786993 9.059805 7.743446 32 H 1.093261 2.832446 2.644152 2.155070 2.110940 33 H 2.803587 1.091853 3.480328 4.165182 2.590705 34 H 2.784057 1.089149 2.836967 4.261127 3.152312 35 H 2.175058 4.211312 3.565358 1.090587 2.761228 36 H 2.180680 4.266552 2.722569 1.092657 3.453844 37 H 2.170979 4.724985 4.034400 1.093287 2.723082 38 H 3.238503 2.425990 2.756107 3.803927 3.774960 39 H 3.784149 3.892318 2.134297 3.672934 4.983726 40 H 5.164164 5.107125 3.433465 5.636707 6.486062 41 H 5.651838 5.733497 3.432483 5.419978 7.063423 42 H 5.135135 2.885654 3.971419 6.450643 5.656194 43 H 4.968492 5.521248 7.245214 5.806691 3.512184 44 H 6.537041 4.481660 5.097433 7.349899 7.023250 45 H 6.383486 6.917328 8.654387 6.942043 4.880552 46 H 4.588579 5.220569 6.247673 4.661148 3.726975 47 H 8.328631 8.759774 10.471947 8.692383 6.895035 48 H 7.066730 7.512795 8.609047 7.022497 6.151913 16 17 18 19 20 16 C 0.000000 17 C 2.375758 0.000000 18 C 6.676422 6.869171 0.000000 19 C 1.387646 2.790914 8.038266 0.000000 20 C 2.762078 1.394823 8.204648 2.430223 0.000000 21 C 3.820753 4.352556 6.851498 4.588155 5.045416 22 C 6.699490 7.350221 1.374833 8.051134 8.614222 23 C 2.371428 2.391949 8.693829 1.389733 1.388729 24 C 7.950067 7.848956 1.474362 9.305578 9.220098 25 C 4.967350 4.412581 7.278402 5.652088 5.156173 26 C 9.168015 9.211961 2.517507 10.536766 10.579261 27 C 8.148169 7.628296 2.490570 9.456502 9.004638 28 C 10.364135 10.207372 3.789936 11.726446 11.588756 29 C 9.470358 8.798053 3.772733 10.762278 10.165054 30 C 10.507861 10.029709 4.287202 11.837067 11.408621 31 C 11.854756 11.248822 5.719051 13.170090 12.618823 32 H 2.750671 3.868064 4.322562 3.982024 4.835997 33 H 4.150441 4.513219 3.646599 5.485982 5.770990 34 H 2.900431 4.133903 4.817223 4.177753 5.128461 35 H 4.575578 3.870683 4.126456 5.598039 5.022210 36 H 3.379730 3.033358 5.371398 4.165169 3.876323 37 H 4.555568 4.658502 4.313705 5.519957 5.604532 38 H 4.047563 2.928185 4.967682 5.108828 4.252825 39 H 3.356405 1.083104 6.670524 3.873970 2.150007 40 H 2.155613 3.873845 8.683199 1.082989 3.416128 41 H 3.845809 2.168262 8.977433 3.405270 1.083821 42 H 3.745423 4.834099 7.126012 4.438567 5.404643 43 H 7.620824 8.391687 2.219078 8.960636 9.641817 44 H 5.857847 4.972329 7.982747 6.442310 5.626346 45 H 9.293916 9.604722 2.749455 10.663648 10.945112 46 H 7.385905 6.669025 2.679012 8.650602 8.034815 47 H 11.295557 11.237360 4.664331 12.666032 12.617102 48 H 9.806024 8.876510 4.639607 11.044717 10.211999 21 22 23 24 25 21 C 0.000000 22 C 6.936257 0.000000 23 C 5.126362 8.895977 0.000000 24 C 7.823768 2.545112 9.849363 0.000000 25 C 2.097958 7.725799 5.710045 7.945883 0.000000 26 C 8.881365 3.036679 11.155266 1.406965 9.075761 27 C 7.959248 3.786343 9.809728 1.406471 7.721988 28 C 9.905453 4.422773 12.261870 2.431869 9.883353 29 C 9.084882 4.970753 11.046548 2.432073 8.651522 30 C 10.004587 5.234703 12.220331 2.813011 9.696329 31 C 11.223434 6.642856 13.493239 4.244876 10.762221 32 H 4.989010 4.228329 4.855605 5.705225 6.083692 33 H 3.207180 3.876998 6.151093 4.660065 3.883617 34 H 2.656100 4.664584 5.118862 6.070492 4.152176 35 H 6.451083 4.888001 5.757275 4.935258 6.578588 36 H 6.208119 5.794940 4.348880 6.427809 6.649976 37 H 7.053973 4.630620 5.961211 5.384556 7.645980 38 H 3.706428 5.723707 5.157814 5.645990 3.175402 39 H 4.727684 7.341630 3.377239 7.481606 4.344626 40 H 5.099241 8.544763 2.165037 10.014780 6.398602 41 H 5.826652 9.489051 2.146600 9.897937 5.622419 42 H 1.080751 7.004400 5.210216 8.215321 3.156808 43 H 7.682587 1.079845 9.868576 2.952280 8.540234 44 H 3.142638 8.543941 6.311765 8.507953 1.081123 45 H 9.054157 2.739413 11.399315 2.167267 9.476122 46 H 7.345309 4.051768 8.906140 2.149831 7.000651 47 H 10.764543 5.081741 13.251732 3.414226 10.802735 48 H 9.392789 5.911771 11.197688 3.414573 8.729008 26 27 28 29 30 26 C 0.000000 27 C 2.418977 0.000000 28 C 1.387643 2.794227 0.000000 29 C 2.794030 1.388680 2.430847 0.000000 30 C 2.418797 2.418797 1.406480 1.405247 0.000000 31 C 3.727620 3.728769 2.459460 2.459900 1.431866 32 H 6.830807 6.159039 8.100866 7.541104 8.419285 33 H 5.753716 4.950809 6.849513 6.188153 7.043955 34 H 7.109869 6.514146 8.323788 7.819679 8.645080 35 H 6.271441 4.734994 7.217247 5.924619 7.075408 36 H 7.721383 6.406136 8.786340 7.650948 8.762868 37 H 6.541316 5.592357 7.646982 6.849255 7.788535 38 H 6.979938 5.281834 7.828681 6.354272 7.562728 39 H 8.874094 7.081665 9.761927 8.158958 9.450301 40 H 11.186817 10.274906 12.425519 11.608168 12.626530 41 H 11.282106 9.553486 12.219785 10.637045 11.932990 42 H 9.204731 8.513416 10.309832 9.695763 10.540626 43 H 2.927066 4.329690 4.265947 5.332334 5.313202 44 H 9.635260 8.133276 10.329553 8.938709 10.015473 45 H 1.084508 3.408530 2.132401 3.878435 3.394419 46 H 3.397522 1.083228 3.877402 2.148401 3.403254 47 H 2.148784 3.878638 1.084419 3.413291 2.161481 48 H 3.878562 2.149940 3.413426 1.084537 2.160192 31 32 33 34 35 31 C 0.000000 32 H 9.822504 0.000000 33 H 8.360638 3.261265 0.000000 34 H 10.005141 2.627607 1.778612 0.000000 35 H 8.320857 3.063844 4.280689 4.770012 0.000000 36 H 10.046677 2.501891 4.734536 4.553461 1.775606 37 H 9.103261 2.480010 4.867602 4.902480 1.773911 38 H 8.727635 4.050841 2.615185 3.474995 3.505390 39 H 10.600562 4.328184 4.555088 4.594467 3.570239 40 H 13.986388 4.506495 6.160538 4.657521 6.466044 41 H 13.080971 5.815006 6.626093 6.128210 5.584360 42 H 11.806158 4.952634 3.589984 2.557126 6.883398 43 H 6.650875 5.161917 4.726107 5.454927 5.940640 44 H 10.982398 7.016785 4.779850 5.204709 7.179147 45 H 4.589903 6.864155 5.958244 7.133921 6.733271 46 H 4.605446 5.592359 4.464881 6.007958 3.881500 47 H 2.680979 8.978522 7.736699 9.163162 8.235181 48 H 2.681800 8.068124 6.675104 8.338066 6.141166 36 37 38 39 40 36 H 0.000000 37 H 1.771677 0.000000 38 H 4.011221 4.837678 0.000000 39 H 3.188019 4.731133 2.440470 0.000000 40 H 4.966013 6.162959 6.086073 4.956872 0.000000 41 H 4.545561 6.311808 4.801072 2.500774 4.303869 42 H 6.469858 7.229556 4.534508 5.386079 4.733219 43 H 6.826261 5.585162 6.724047 8.404522 9.386112 44 H 7.340400 8.396340 3.702321 4.740971 7.223811 45 H 8.028414 6.749124 7.509049 9.378274 11.224661 46 H 5.579822 4.984086 4.371089 6.065729 9.522026 47 H 9.770294 8.558933 8.858712 10.818637 13.326907 48 H 7.898453 7.264343 6.433951 8.131112 11.948974 41 42 43 44 45 41 H 0.000000 42 H 6.275017 0.000000 43 H 10.535574 7.679226 0.000000 44 H 5.907973 4.172530 9.359851 0.000000 45 H 11.718574 9.255064 2.264751 10.117999 0.000000 46 H 8.537250 7.963996 4.801724 7.388006 4.301827 47 H 13.269787 11.121517 4.714240 11.255370 2.454672 48 H 10.580826 10.093743 6.353581 8.896297 4.962943 46 47 48 46 H 0.000000 47 H 4.961819 0.000000 48 H 2.480150 4.309168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691886 0.0622140 0.0589906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2264765634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= -0.000012 -0.000032 -0.000036 Rot= 1.000000 -0.000026 -0.000002 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1635 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2413 728. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967673 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 0.000005442 -0.000003987 -0.000002031 2 9 0.000005582 -0.000002490 -0.000001640 3 9 -0.000013686 -0.000000685 -0.000003692 4 8 -0.000005312 0.000013767 0.000001106 5 7 -0.000003148 0.000024666 0.000036622 6 7 -0.000017652 0.000003406 0.000016488 7 7 -0.000000939 0.000003527 -0.000002849 8 7 -0.000004936 -0.000014283 -0.000006023 9 7 -0.000013501 0.000003600 0.000004502 10 6 -0.000009073 -0.000014253 0.000005472 11 6 0.000003616 0.000012391 -0.000006631 12 6 -0.000010944 -0.000006371 -0.000022241 13 6 0.000001391 -0.000004642 0.000010421 14 6 -0.000003031 0.000003405 0.000006426 15 6 0.000003626 -0.000000278 -0.000021956 16 6 0.000019399 0.000001278 -0.000004972 17 6 0.000000499 0.000002970 -0.000003183 18 6 0.000022213 0.000001293 0.000006111 19 6 -0.000026212 -0.000000853 -0.000021593 20 6 -0.000003279 0.000000714 -0.000003189 21 6 0.000002144 -0.000022486 0.000002924 22 6 -0.000005769 -0.000003307 -0.000007592 23 6 0.000020624 -0.000002130 0.000021656 24 6 -0.000004045 -0.000006003 -0.000005299 25 6 0.000018654 0.000005013 -0.000007212 26 6 -0.000005163 0.000007449 -0.000011378 27 6 0.000000480 -0.000008680 0.000014281 28 6 -0.000008481 0.000001627 -0.000012813 29 6 0.000005608 0.000002704 0.000003462 30 6 -0.000004516 0.000002762 0.000004880 31 6 0.000024374 -0.000000249 -0.000009404 32 1 -0.000004038 -0.000006161 0.000005489 33 1 0.000001592 0.000000902 -0.000004765 34 1 0.000001549 0.000000110 0.000005836 35 1 -0.000000481 0.000000510 -0.000000546 36 1 -0.000003087 -0.000000428 -0.000006086 37 1 0.000002672 -0.000002819 -0.000005001 38 1 0.000005050 -0.000001714 0.000002889 39 1 -0.000002120 0.000003542 0.000001174 40 1 0.000004350 -0.000000786 0.000001444 41 1 0.000002103 0.000002100 0.000002228 42 1 -0.000000012 0.000000770 0.000009634 43 1 0.000001733 -0.000004243 -0.000000740 44 1 -0.000002869 0.000003481 0.000004081 45 1 0.000000913 -0.000000137 0.000006343 46 1 -0.000002603 0.000002609 -0.000002750 47 1 0.000000517 -0.000000140 -0.000000725 48 1 0.000000764 0.000002529 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036622 RMS 0.000008996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020618 RMS 0.000005026 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= -6.36D-08 DEPred=-6.35D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.95D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00240 0.00378 0.00568 0.00654 Eigenvalues --- 0.00756 0.00962 0.01178 0.01452 0.01562 Eigenvalues --- 0.01607 0.01726 0.01745 0.01906 0.02000 Eigenvalues --- 0.02017 0.02082 0.02088 0.02107 0.02115 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02240 Eigenvalues --- 0.02354 0.02429 0.02441 0.02763 0.02885 Eigenvalues --- 0.03670 0.03786 0.04818 0.04904 0.05289 Eigenvalues --- 0.05521 0.05627 0.05668 0.05811 0.06463 Eigenvalues --- 0.06787 0.07942 0.08168 0.09382 0.12861 Eigenvalues --- 0.14612 0.15920 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16025 0.16106 0.16124 0.16231 0.17080 Eigenvalues --- 0.17871 0.19007 0.19446 0.21933 0.22221 Eigenvalues --- 0.22559 0.22813 0.23482 0.23655 0.24082 Eigenvalues --- 0.24315 0.24614 0.24687 0.24965 0.24992 Eigenvalues --- 0.25002 0.25310 0.25629 0.25726 0.26032 Eigenvalues --- 0.26751 0.27384 0.28004 0.28540 0.29450 Eigenvalues --- 0.30959 0.31962 0.33062 0.33170 0.34422 Eigenvalues --- 0.34522 0.34643 0.34705 0.34854 0.35113 Eigenvalues --- 0.35265 0.35431 0.35438 0.35522 0.35574 Eigenvalues --- 0.35629 0.35672 0.35715 0.35916 0.36043 Eigenvalues --- 0.36756 0.39948 0.40976 0.41174 0.41790 Eigenvalues --- 0.42310 0.42646 0.43509 0.44871 0.45439 Eigenvalues --- 0.45634 0.46159 0.46399 0.46921 0.46987 Eigenvalues --- 0.47150 0.47878 0.48125 0.48958 0.51311 Eigenvalues --- 0.52048 0.52466 0.53975 0.54666 0.60203 Eigenvalues --- 0.61319 0.65861 1.26724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.20699352D-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: 2.63127 -1.10864 -0.57960 -0.07812 0.13509 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00160241 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000202 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 3.33999 0.00000 0.00020 -0.00004 0.00015 3.34014 R2 3.25919 -0.00000 -0.00010 0.00004 -0.00007 3.25913 R3 2.57435 0.00000 0.00000 0.00001 0.00001 2.57436 R4 2.54811 0.00001 -0.00000 0.00001 0.00000 2.54811 R5 2.67366 0.00000 -0.00007 0.00001 -0.00006 2.67360 R6 1.84870 -0.00000 -0.00005 0.00002 -0.00002 1.84868 R7 2.57484 0.00001 -0.00008 0.00003 -0.00005 2.57480 R8 2.75532 -0.00000 -0.00003 0.00002 -0.00002 2.75530 R9 2.54670 -0.00002 0.00003 -0.00002 0.00001 2.54671 R10 2.45526 -0.00001 -0.00000 -0.00002 -0.00003 2.45523 R11 2.61684 0.00001 0.00008 -0.00001 0.00008 2.61691 R12 2.50792 -0.00001 -0.00001 -0.00001 -0.00002 2.50790 R13 2.50809 0.00001 0.00004 -0.00002 0.00002 2.50811 R14 2.56782 0.00001 0.00009 -0.00002 0.00006 2.56789 R15 2.20014 -0.00001 0.00004 -0.00002 0.00002 2.20015 R16 2.97142 -0.00000 0.00002 -0.00001 0.00000 2.97143 R17 2.93939 -0.00000 -0.00003 0.00003 0.00000 2.93939 R18 2.91501 -0.00001 -0.00000 0.00000 0.00000 2.91501 R19 2.90989 -0.00000 -0.00006 0.00003 -0.00004 2.90986 R20 2.85796 0.00000 -0.00005 0.00002 -0.00004 2.85792 R21 2.06596 0.00001 -0.00002 0.00002 -0.00000 2.06596 R22 2.06330 0.00000 -0.00001 0.00001 0.00000 2.06330 R23 2.05819 0.00000 -0.00003 0.00002 -0.00001 2.05818 R24 2.64246 -0.00001 -0.00008 0.00000 -0.00008 2.64238 R25 2.64661 0.00000 0.00007 -0.00001 0.00006 2.64667 R26 2.06091 -0.00000 0.00003 -0.00001 0.00002 2.06093 R27 2.06482 0.00000 -0.00001 0.00001 0.00000 2.06483 R28 2.06601 0.00000 0.00000 0.00000 0.00001 2.06602 R29 2.62227 0.00001 0.00002 0.00001 0.00004 2.62231 R30 2.63583 0.00000 -0.00005 0.00001 -0.00003 2.63580 R31 2.04677 -0.00000 -0.00001 -0.00000 -0.00001 2.04676 R32 2.59806 -0.00001 -0.00001 -0.00001 -0.00001 2.59804 R33 2.78614 -0.00001 -0.00003 0.00001 -0.00003 2.78612 R34 2.62621 -0.00002 -0.00002 -0.00002 -0.00004 2.62618 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62432 0.00000 0.00005 -0.00001 0.00004 2.62436 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04232 0.00000 -0.00002 0.00002 -0.00000 2.04232 R39 2.04061 0.00000 -0.00002 0.00001 -0.00001 2.04060 R40 2.65878 -0.00001 0.00004 -0.00003 0.00001 2.65879 R41 2.65784 -0.00001 -0.00003 0.00001 -0.00002 2.65783 R42 2.04303 0.00000 -0.00001 0.00000 -0.00000 2.04302 R43 2.62226 0.00000 0.00006 -0.00003 0.00003 2.62230 R44 2.04942 0.00001 -0.00005 0.00004 -0.00002 2.04941 R45 2.62422 0.00001 0.00001 -0.00000 0.00001 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04701 R47 2.65786 -0.00001 -0.00002 -0.00000 -0.00002 2.65784 R48 2.04925 0.00000 -0.00003 0.00001 -0.00002 2.04924 R49 2.65553 -0.00001 0.00002 -0.00002 0.00001 2.65554 R50 2.04948 -0.00000 -0.00003 0.00001 -0.00002 2.04946 R51 2.70583 0.00001 -0.00004 0.00003 -0.00001 2.70583 A1 1.55710 0.00000 -0.00005 0.00003 -0.00002 1.55708 A2 1.87688 0.00000 -0.00001 0.00002 0.00002 1.87690 A3 2.10087 -0.00002 -0.00003 -0.00002 -0.00006 2.10081 A4 1.90625 0.00001 0.00001 0.00002 0.00003 1.90628 A5 2.27589 0.00001 0.00004 -0.00000 0.00003 2.27592 A6 1.96341 0.00001 -0.00004 0.00006 0.00002 1.96343 A7 1.79236 0.00000 0.00002 -0.00001 0.00001 1.79237 A8 1.79260 0.00001 -0.00007 0.00005 -0.00002 1.79258 A9 1.87042 0.00001 0.00008 -0.00005 0.00004 1.87046 A10 1.90418 -0.00001 0.00001 0.00000 0.00001 1.90419 A11 1.93101 0.00000 -0.00006 0.00010 0.00004 1.93105 A12 1.91942 0.00000 -0.00007 0.00001 -0.00006 1.91936 A13 1.90943 -0.00001 0.00001 -0.00004 -0.00003 1.90940 A14 1.92852 0.00000 0.00003 -0.00002 0.00001 1.92853 A15 1.94453 -0.00000 0.00009 -0.00004 0.00005 1.94458 A16 1.97868 0.00000 -0.00003 0.00003 -0.00001 1.97867 A17 1.85206 0.00000 -0.00008 0.00003 -0.00005 1.85202 A18 1.91792 0.00000 -0.00004 0.00003 -0.00001 1.91792 A19 1.89670 -0.00000 -0.00006 0.00001 -0.00005 1.89666 A20 1.86965 -0.00000 0.00012 -0.00007 0.00006 1.86970 A21 1.95466 0.00000 -0.00014 0.00012 -0.00002 1.95464 A22 1.88983 -0.00000 -0.00002 -0.00001 -0.00003 1.88980 A23 1.87341 0.00000 0.00015 -0.00010 0.00006 1.87346 A24 1.89572 -0.00000 -0.00002 0.00001 -0.00001 1.89571 A25 1.94197 0.00000 0.00008 -0.00006 0.00003 1.94200 A26 1.90719 0.00000 -0.00006 0.00002 -0.00004 1.90716 A27 2.14639 -0.00001 0.00019 -0.00011 0.00008 2.14647 A28 2.10925 0.00001 -0.00012 0.00009 -0.00003 2.10921 A29 2.02754 0.00000 -0.00007 0.00002 -0.00005 2.02749 A30 1.92672 -0.00000 0.00012 -0.00006 0.00007 1.92679 A31 1.93236 0.00000 -0.00002 0.00002 0.00001 1.93236 A32 1.91833 0.00000 -0.00004 0.00004 -0.00001 1.91833 A33 1.89956 -0.00000 -0.00002 -0.00000 -0.00002 1.89954 A34 1.89609 -0.00000 -0.00005 0.00000 -0.00004 1.89605 A35 1.88996 -0.00000 -0.00000 0.00000 -0.00000 1.88996 A36 1.97865 -0.00001 0.00002 -0.00004 -0.00002 1.97862 A37 2.10691 -0.00000 -0.00013 0.00004 -0.00010 2.10681 A38 2.19705 0.00001 0.00012 0.00000 0.00012 2.19718 A39 2.08118 -0.00001 0.00001 -0.00003 -0.00002 2.08116 A40 2.04042 0.00001 -0.00007 0.00004 -0.00003 2.04039 A41 2.16159 0.00000 0.00006 -0.00001 0.00005 2.16164 A42 2.13326 -0.00000 0.00004 -0.00002 0.00002 2.13328 A43 2.05812 0.00000 0.00008 -0.00002 0.00005 2.05817 A44 2.09178 0.00000 -0.00012 0.00005 -0.00007 2.09171 A45 1.99839 -0.00001 -0.00002 -0.00002 -0.00004 1.99836 A46 2.07625 -0.00000 -0.00002 0.00001 -0.00001 2.07624 A47 2.20854 0.00001 0.00003 0.00001 0.00005 2.20859 A48 2.04662 -0.00000 0.00001 -0.00001 0.00000 2.04663 A49 2.11194 -0.00000 -0.00002 -0.00001 -0.00003 2.11191 A50 2.12462 0.00001 0.00000 0.00002 0.00003 2.12465 A51 2.06786 0.00000 0.00000 0.00001 0.00001 2.06787 A52 2.12112 -0.00000 -0.00001 -0.00000 -0.00002 2.12110 A53 2.09421 0.00000 0.00001 -0.00000 0.00000 2.09422 A54 1.92980 -0.00001 0.00002 -0.00003 -0.00001 1.92979 A55 2.14369 0.00001 -0.00010 0.00006 -0.00004 2.14366 A56 2.20968 0.00000 0.00007 -0.00002 0.00005 2.20973 A57 1.92720 -0.00000 0.00009 -0.00002 0.00007 1.92727 A58 2.10473 -0.00000 -0.00016 0.00005 -0.00011 2.10462 A59 2.25125 0.00000 0.00006 -0.00002 0.00004 2.25129 A60 2.06891 0.00000 0.00005 -0.00001 0.00004 2.06895 A61 2.08478 -0.00000 -0.00000 -0.00000 -0.00000 2.08478 A62 2.12949 0.00000 -0.00005 0.00001 -0.00003 2.12946 A63 2.12534 0.00000 0.00008 -0.00002 0.00006 2.12540 A64 2.08811 0.00000 -0.00004 0.00003 -0.00001 2.08810 A65 2.06974 -0.00001 -0.00005 -0.00000 -0.00005 2.06969 A66 2.00374 -0.00001 0.00002 -0.00002 0.00000 2.00374 A67 2.12299 0.00001 -0.00000 0.00002 0.00002 2.12301 A68 2.15644 0.00000 -0.00001 -0.00000 -0.00002 2.15643 A69 2.11119 0.00000 0.00002 -0.00000 0.00001 2.11120 A70 2.10026 0.00000 0.00006 -0.00001 0.00006 2.10032 A71 2.07172 -0.00000 -0.00008 0.00001 -0.00007 2.07165 A72 2.11081 0.00000 0.00007 -0.00001 0.00005 2.11086 A73 2.07431 -0.00000 -0.00001 0.00000 -0.00001 2.07430 A74 2.09807 -0.00000 -0.00005 0.00001 -0.00004 2.09802 A75 2.09296 0.00001 -0.00003 0.00003 0.00000 2.09296 A76 2.09861 -0.00000 -0.00000 -0.00001 -0.00002 2.09859 A77 2.09161 -0.00000 0.00003 -0.00002 0.00001 2.09162 A78 2.09321 0.00000 -0.00005 0.00002 -0.00003 2.09318 A79 2.09882 -0.00000 0.00003 -0.00001 0.00002 2.09883 A80 2.09116 -0.00000 0.00002 -0.00002 0.00001 2.09117 A81 2.08846 -0.00001 0.00004 -0.00004 0.00000 2.08846 A82 2.09630 0.00000 -0.00003 0.00003 -0.00000 2.09629 A83 2.09842 0.00000 -0.00001 0.00001 0.00000 2.09843 A84 3.14089 0.00001 0.00021 -0.00017 0.00003 3.14092 A85 3.14129 -0.00001 0.00033 -0.00046 -0.00013 3.14116 D1 0.00648 0.00000 -0.00007 0.00014 0.00006 0.00654 D2 3.11364 0.00000 -0.00007 0.00017 0.00010 3.11374 D3 -0.00369 -0.00000 0.00014 -0.00021 -0.00007 -0.00376 D4 3.13397 0.00000 0.00032 -0.00004 0.00028 3.13425 D5 -2.79431 0.00000 0.00022 0.00008 0.00030 -2.79401 D6 -0.71675 0.00000 0.00019 0.00007 0.00026 -0.71649 D7 1.40841 0.00000 0.00019 0.00011 0.00030 1.40871 D8 3.12195 -0.00000 0.00015 0.00005 0.00020 3.12215 D9 -0.00164 0.00000 -0.00028 0.00029 0.00000 -0.00164 D10 -0.99007 0.00000 0.00004 -0.00025 -0.00021 -0.99028 D11 1.09971 -0.00000 -0.00008 -0.00016 -0.00024 1.09946 D12 -3.12644 -0.00000 -0.00008 -0.00019 -0.00027 -3.12672 D13 2.12920 -0.00000 0.00057 -0.00054 0.00003 2.12923 D14 -2.06420 -0.00001 0.00045 -0.00045 -0.00001 -2.06421 D15 -0.00717 -0.00001 0.00045 -0.00048 -0.00003 -0.00720 D16 -0.00318 0.00000 0.00012 0.00006 0.00018 -0.00300 D17 -3.13880 0.00000 0.00002 -0.00009 -0.00007 -3.13887 D18 -3.12438 0.00001 -0.00037 0.00033 -0.00004 -3.12442 D19 0.02318 0.00001 -0.00047 0.00018 -0.00029 0.02290 D20 -0.00736 0.00000 -0.00002 -0.00002 -0.00004 -0.00740 D21 -3.11242 -0.00000 -0.00001 -0.00006 -0.00007 -3.11249 D22 0.00450 -0.00000 0.00013 -0.00014 -0.00001 0.00449 D23 -3.13384 -0.00000 -0.00005 -0.00004 -0.00009 -3.13392 D24 0.00603 -0.00000 0.00037 -0.00055 -0.00019 0.00584 D25 -3.14015 0.00000 0.00003 0.00005 0.00008 -3.14007 D26 0.00637 -0.00001 0.00010 -0.00037 -0.00027 0.00610 D27 -3.14147 -0.00000 0.00020 -0.00021 -0.00001 -3.14148 D28 -0.00789 0.00001 -0.00030 0.00059 0.00029 -0.00760 D29 3.13838 0.00000 0.00005 -0.00003 0.00002 3.13840 D30 -0.91905 -0.00000 -0.00011 -0.00010 -0.00021 -0.91926 D31 1.25527 -0.00000 -0.00012 -0.00007 -0.00019 1.25508 D32 -2.98059 -0.00000 -0.00004 -0.00011 -0.00015 -2.98074 D33 -2.98675 0.00000 -0.00013 -0.00007 -0.00021 -2.98696 D34 -0.81244 0.00000 -0.00014 -0.00005 -0.00019 -0.81262 D35 1.23489 0.00000 -0.00006 -0.00009 -0.00015 1.23474 D36 1.17526 -0.00000 -0.00013 -0.00003 -0.00016 1.17510 D37 -2.93361 0.00000 -0.00014 -0.00000 -0.00014 -2.93375 D38 -0.88628 0.00000 -0.00006 -0.00005 -0.00010 -0.88638 D39 1.15178 -0.00001 0.00011 -0.00015 -0.00004 1.15174 D40 -0.93455 -0.00000 0.00024 -0.00023 0.00001 -0.93454 D41 -3.03459 -0.00000 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-0.00036 0.00012 -0.00024 1.01062 D60 -3.12108 0.00000 -0.00044 0.00018 -0.00026 -3.12134 D61 1.05744 0.00000 -0.00049 0.00021 -0.00028 1.05716 D62 -1.02980 -0.00000 -0.00045 0.00017 -0.00028 -1.03007 D63 1.96349 0.00000 0.00011 0.00012 0.00023 1.96372 D64 -1.21711 0.00000 0.00011 0.00016 0.00027 -1.21684 D65 -2.13105 0.00000 0.00017 0.00011 0.00028 -2.13077 D66 0.97153 0.00000 0.00017 0.00015 0.00032 0.97185 D67 -0.07354 -0.00000 0.00014 0.00011 0.00025 -0.07329 D68 3.02904 0.00000 0.00014 0.00015 0.00029 3.02933 D69 -0.00046 -0.00000 0.00006 -0.00000 0.00006 -0.00040 D70 -3.14114 0.00000 0.00010 -0.00006 0.00005 -3.14109 D71 3.13585 -0.00000 -0.00011 0.00009 -0.00002 3.13583 D72 -0.00483 -0.00000 -0.00007 0.00004 -0.00003 -0.00486 D73 3.14078 -0.00000 -0.00011 0.00004 -0.00006 3.14071 D74 0.00689 -0.00000 -0.00012 0.00003 -0.00008 0.00681 D75 0.00435 0.00000 0.00006 -0.00005 0.00001 0.00437 D76 -3.12953 -0.00000 0.00005 -0.00006 -0.00001 -3.12954 D77 -3.13882 0.00000 0.00008 -0.00006 0.00002 -3.13880 D78 0.00292 0.00000 0.00008 -0.00005 0.00003 0.00295 D79 0.00188 0.00000 0.00004 -0.00001 0.00003 0.00191 D80 -3.13956 0.00000 0.00004 0.00000 0.00004 -3.13952 D81 -0.00105 0.00000 -0.00002 0.00003 0.00000 -0.00104 D82 -3.14147 -0.00000 -0.00001 0.00001 0.00000 -3.14147 D83 3.13270 0.00000 -0.00001 0.00004 0.00002 3.13272 D84 -0.00773 0.00000 0.00000 0.00002 0.00002 -0.00771 D85 0.00050 0.00000 -0.00018 0.00024 0.00006 0.00056 D86 -3.13674 -0.00000 -0.00038 0.00005 -0.00032 -3.13706 D87 3.13855 0.00000 0.00001 0.00013 0.00014 3.13869 D88 0.00131 -0.00000 -0.00019 -0.00006 -0.00024 0.00107 D89 -3.06115 -0.00001 -0.00244 -0.00042 -0.00286 -3.06401 D90 0.08113 -0.00001 -0.00249 -0.00035 -0.00284 0.07829 D91 0.08413 -0.00001 -0.00264 -0.00030 -0.00294 0.08118 D92 -3.05678 -0.00001 -0.00269 -0.00023 -0.00292 -3.05970 D93 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D94 0.00180 -0.00000 0.00000 -0.00002 -0.00001 0.00179 D95 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D96 -3.13995 0.00000 0.00000 -0.00002 -0.00002 -3.13997 D97 3.14106 -0.00000 -0.00001 -0.00002 -0.00002 3.14104 D98 -0.00219 -0.00000 -0.00001 0.00001 -0.00000 -0.00219 D99 -0.00168 -0.00000 -0.00002 0.00000 -0.00002 -0.00170 D100 3.13825 0.00000 -0.00003 0.00003 -0.00000 3.13825 D101 -3.13727 -0.00000 -0.00017 0.00001 -0.00016 -3.13743 D102 0.01040 -0.00000 -0.00037 -0.00000 -0.00038 0.01002 D103 0.00365 -0.00000 -0.00013 -0.00006 -0.00018 0.00346 D104 -3.13187 -0.00000 -0.00033 -0.00007 -0.00040 -3.13227 D105 3.13807 0.00000 0.00014 -0.00001 0.00012 3.13819 D106 -0.00154 -0.00000 0.00015 -0.00003 0.00012 -0.00142 D107 -0.00286 0.00000 0.00010 0.00005 0.00015 -0.00271 D108 3.14072 0.00000 0.00010 0.00003 0.00014 3.14086 D109 -0.00199 0.00000 0.00007 0.00002 0.00009 -0.00190 D110 -3.14062 0.00000 -0.00001 0.00000 -0.00001 -3.14063 D111 3.13362 0.00000 0.00027 0.00004 0.00030 3.13392 D112 -0.00501 0.00000 0.00018 0.00002 0.00021 -0.00480 D113 0.00044 -0.00000 -0.00000 -0.00001 -0.00002 0.00042 D114 -3.14009 -0.00000 -0.00004 -0.00002 -0.00005 -3.14014 D115 3.14002 0.00000 -0.00001 0.00000 -0.00001 3.14001 D116 -0.00051 -0.00000 -0.00004 0.00000 -0.00004 -0.00055 D117 -0.00050 0.00000 0.00003 0.00002 0.00004 -0.00045 D118 -3.14110 0.00000 -0.00001 0.00000 -0.00001 -3.14111 D119 3.13814 0.00000 0.00011 0.00004 0.00014 3.13829 D120 -0.00246 0.00000 0.00007 0.00002 0.00009 -0.00237 D121 0.00127 -0.00000 -0.00006 -0.00002 -0.00008 0.00119 D122 -3.14132 -0.00000 -0.00002 -0.00001 -0.00002 -3.14134 D123 -3.14138 -0.00000 -0.00003 -0.00002 -0.00005 -3.14143 D124 -0.00079 -0.00000 0.00001 -0.00000 0.00001 -0.00078 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.010633 0.000006 NO RMS Displacement 0.001602 0.000004 NO Predicted change in Energy=-6.017582D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759253 -1.785926 2.574696 2 9 0 -3.575602 -1.116670 1.751858 3 9 0 -7.051977 -1.124432 -1.406771 4 8 0 -0.881711 0.261620 -1.288359 5 7 0 -2.112309 2.063792 0.701251 6 7 0 1.548942 -1.025197 0.244137 7 7 0 -1.792892 2.766378 -0.421609 8 7 0 -3.438625 3.817360 0.722059 9 7 0 8.657499 1.018799 -1.649711 10 6 0 -1.570854 -0.221829 -0.151240 11 6 0 -0.894410 -1.580899 0.258429 12 6 0 -1.432687 0.809979 1.004499 13 6 0 -3.057586 -0.468230 -0.480468 14 6 0 -0.816370 -2.552012 -0.934017 15 6 0 0.477252 -1.407490 0.871344 16 6 0 -3.986709 -0.899446 0.471369 17 6 0 -3.548010 -0.271966 -1.777592 18 6 0 2.662447 -0.996055 1.066913 19 6 0 -5.327388 -1.127189 0.195096 20 6 0 -4.886104 -0.487008 -2.107365 21 6 0 -3.094251 2.707313 1.362957 22 6 0 2.421635 -1.376927 2.365793 23 6 0 -5.754103 -0.911175 -1.109722 24 6 0 3.956582 -0.572049 0.501989 25 6 0 -2.619181 3.803166 -0.361836 26 6 0 5.142535 -0.607970 1.258161 27 6 0 4.019563 -0.116722 -0.827237 28 6 0 6.350786 -0.200209 0.710932 29 6 0 5.223339 0.292929 -1.385413 30 6 0 6.400524 0.254973 -0.618914 31 6 0 7.645166 0.676133 -1.187879 32 1 0 -1.536870 -2.020290 1.026152 33 1 0 -0.372695 1.023118 1.156590 34 1 0 -1.858509 0.425564 1.930315 35 1 0 -0.164181 -2.149529 -1.709939 36 1 0 -1.808218 -2.721675 -1.359875 37 1 0 -0.415159 -3.514300 -0.604906 38 1 0 -1.063575 1.220336 -1.357766 39 1 0 -2.850090 0.051055 -2.540264 40 1 0 -6.007880 -1.459426 0.969312 41 1 0 -5.253511 -0.331678 -3.115109 42 1 0 -3.514151 2.341137 2.289032 43 1 0 3.110484 -1.436176 3.195271 44 1 0 -2.622963 4.570028 -1.123894 45 1 0 5.128192 -0.962145 2.283097 46 1 0 3.109174 -0.087945 -1.413541 47 1 0 7.257959 -0.233628 1.304114 48 1 0 5.258834 0.643325 -2.411161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462727 0.000000 3 F 8.792324 4.697039 0.000000 4 O 4.669947 4.289482 6.325136 0.000000 5 N 5.155191 3.655180 6.245706 2.953090 0.000000 6 N 2.575621 5.342522 8.758491 3.148415 4.812023 7 N 6.017870 4.793754 6.615658 2.802734 1.362523 8 N 7.242324 5.042212 6.481476 4.819011 2.198760 9 N 9.385862 12.875545 15.856863 9.576034 11.072841 10 C 3.912355 2.905432 5.695065 1.414808 2.498794 11 C 2.853372 3.103970 6.395067 2.405741 3.868221 12 C 3.742839 2.977013 6.413469 2.421047 1.458044 13 C 5.063458 2.381616 4.152566 2.433064 2.949770 14 C 3.921804 4.109439 6.414381 2.836610 5.065491 15 C 1.767526 4.157585 7.871418 3.049102 4.334116 16 C 5.266306 1.362295 3.601930 3.753096 3.513829 17 C 6.307694 3.629229 3.625188 2.762828 3.696169 18 C 2.553323 6.276700 10.025250 4.437354 5.682840 19 C 6.568381 2.343580 2.353762 4.888095 4.557990 20 C 7.448418 4.124013 2.363927 4.155283 4.699876 21 C 6.042102 3.873731 6.165813 4.231574 1.347659 22 C 1.724655 6.034195 10.200261 5.191315 5.930084 23 C 7.534185 3.602324 1.348404 5.014735 5.039118 24 C 3.999066 7.654579 11.186459 5.225842 6.619577 25 C 7.160655 5.439415 6.709902 4.052134 2.100594 26 C 4.725887 8.746909 12.492987 6.597915 7.751207 27 C 4.998902 8.083202 11.132400 4.937434 6.685115 28 C 6.103553 10.022804 13.600475 7.517943 8.760695 29 C 6.319190 9.447264 12.356890 6.105901 7.829550 30 C 6.796201 10.345291 13.545968 7.312943 8.802442 31 C 8.224020 11.737199 14.808645 8.537537 10.035075 32 H 2.779406 2.345123 6.094102 3.315615 4.137198 33 H 3.344108 3.897647 7.469645 2.610891 2.077641 34 H 3.486917 2.314896 6.364805 3.367621 2.063687 35 H 4.398073 4.968765 6.970256 2.550729 5.230785 36 H 4.790447 3.922061 5.481824 3.124673 5.219329 37 H 3.804786 4.614257 7.099424 3.865534 5.975071 38 H 5.274900 4.630511 6.431275 0.978277 2.459840 39 H 6.524161 4.506912 4.508041 2.342247 3.886238 40 H 6.962611 2.577952 2.616893 5.859752 5.259314 41 H 8.404883 5.207586 2.604104 4.775108 5.492725 42 H 5.947793 3.499824 6.179429 4.904270 2.136149 43 H 2.456772 6.847574 11.160269 6.238836 6.763689 44 H 8.094263 6.443292 7.219630 4.649880 3.142155 45 H 4.455477 8.721360 12.727843 7.097311 8.005210 46 H 4.930649 7.467546 10.213880 4.008120 6.030439 47 H 6.801264 10.878708 14.591665 8.556892 9.666618 48 H 7.141867 9.923485 12.477573 6.254012 8.126413 6 7 8 9 10 6 N 0.000000 7 N 5.097756 0.000000 8 N 6.968113 2.262957 0.000000 9 N 7.635192 10.666440 12.640152 0.000000 10 C 3.245744 3.008617 4.535004 10.411714 0.000000 11 C 2.505789 4.490939 5.985748 10.081587 1.572411 12 C 3.582755 2.447658 3.626003 10.435530 1.555458 13 C 4.696314 3.473558 4.467386 11.866828 1.542555 14 C 3.051870 5.431522 7.084328 10.149734 2.571331 15 C 1.299252 4.924069 6.531113 8.897136 2.578024 16 C 5.541740 4.364460 4.755155 12.963589 2.585181 17 C 5.534770 3.761738 4.794039 12.274237 2.560602 18 C 1.384811 6.018442 7.778880 6.883337 4.472601 19 C 6.877261 5.294606 5.319180 14.268344 3.879584 20 C 6.872338 4.795233 5.350553 13.634738 3.858449 21 C 6.061570 2.209457 1.327233 12.248709 3.632272 22 C 2.320933 6.534433 8.001570 7.794214 4.858979 23 C 7.428352 5.448770 5.574576 14.550281 4.346661 24 C 2.463444 6.712270 8.602582 5.409181 5.576908 25 C 6.407304 1.327123 1.358867 11.686523 4.164603 26 C 3.757157 7.893541 9.669914 4.843250 6.870597 27 C 2.842030 6.500879 8.573324 4.845237 5.632120 28 C 4.894508 8.740868 10.581755 3.518457 7.968450 29 C 4.230139 7.501623 9.586066 3.519972 6.924537 30 C 5.091320 8.571939 10.549770 2.596134 7.999308 31 C 6.489155 9.697073 11.677568 1.164271 9.317509 32 H 3.335266 5.007369 6.147137 10.969115 2.149853 33 H 2.953110 2.747112 4.170915 9.456202 2.167002 34 H 4.069229 3.318925 3.932038 11.124520 2.198803 35 H 2.831489 5.336537 7.227749 9.373579 2.850316 36 H 4.089183 5.567702 7.053485 11.117841 2.786821 37 H 3.282408 6.432625 8.040859 10.195771 3.518780 38 H 3.799178 1.948984 4.087917 9.727545 1.947530 39 H 5.316267 3.602686 5.017387 11.582497 2.723664 40 H 7.603946 6.128475 5.874238 15.102127 4.740726 41 H 7.618325 5.369244 5.935670 14.053021 4.728483 42 H 6.414727 3.239003 2.154145 12.861234 4.037342 43 H 3.364002 7.401782 8.752556 7.763384 5.881216 44 H 7.112162 2.106033 2.153917 11.837927 5.001487 45 H 4.119753 8.313767 9.933321 5.643326 7.165981 46 H 2.461841 5.758588 7.917440 5.662559 4.849122 47 H 5.860290 9.689997 11.452781 3.500338 8.947968 48 H 4.857764 7.628401 9.774321 3.503101 7.245714 11 12 13 14 15 11 C 0.000000 12 C 2.561769 0.000000 13 C 2.542308 2.545436 0.000000 14 C 1.539831 3.929462 3.093688 0.000000 15 C 1.512347 2.929636 3.899319 2.498543 0.000000 16 C 3.173647 3.119197 1.398288 3.841501 4.510547 17 C 3.591696 3.658583 1.400559 3.656787 4.950658 18 C 3.694174 4.476134 5.949098 4.304287 2.232174 19 C 4.456586 4.424528 2.458173 4.863569 5.850618 20 C 4.767305 4.826174 2.447575 4.712082 6.203675 21 C 4.944496 2.547384 3.672007 6.174571 5.470733 22 C 3.934303 4.635890 6.240897 4.770141 2.452537 23 C 5.092837 5.109495 2.804170 5.206192 6.557495 24 C 4.960768 5.586299 7.083399 5.363155 3.597237 25 C 5.687505 3.497686 4.295474 6.630672 6.185432 26 C 6.196027 6.731156 8.383575 6.640293 4.749075 27 C 5.241146 5.825895 7.094352 5.415560 4.135121 28 C 7.389447 7.854242 9.487293 7.720425 5.998471 29 C 6.606080 7.090959 8.364926 6.691451 5.523559 30 C 7.573388 8.018896 9.486729 7.749968 6.330071 31 C 8.950439 9.339799 10.786978 9.059964 7.743440 32 H 1.093261 2.832268 2.644119 2.155020 2.110967 33 H 2.803531 1.091853 3.480333 4.165218 2.590682 34 H 2.783987 1.089144 2.836993 4.261034 3.152346 35 H 2.175097 4.211409 3.565130 1.090596 2.761355 36 H 2.180670 4.266599 2.722552 1.092659 3.453809 37 H 2.170961 4.724927 4.034408 1.093290 2.722933 38 H 3.238458 2.425888 2.756263 3.804114 3.774725 39 H 3.784262 3.892344 2.134355 3.673147 4.983737 40 H 5.164077 5.107233 3.433449 5.636327 6.486081 41 H 5.651820 5.733520 3.432501 5.419896 7.063344 42 H 5.135052 2.885648 3.971289 6.450503 5.656266 43 H 4.968417 5.521331 7.245210 5.806573 3.512175 44 H 6.537018 4.481605 5.097738 7.350053 7.023035 45 H 6.383876 6.915227 8.653797 6.943725 4.880842 46 H 4.588363 5.223187 6.248533 4.659556 3.726782 47 H 8.328848 8.758208 10.471401 8.693614 6.895159 48 H 7.066561 7.514716 8.609643 7.021412 6.151764 16 17 18 19 20 16 C 0.000000 17 C 2.375713 0.000000 18 C 6.676472 6.869156 0.000000 19 C 1.387665 2.790894 8.038328 0.000000 20 C 2.762043 1.394807 8.204620 2.430204 0.000000 21 C 3.821010 4.352591 6.851434 4.588486 5.045548 22 C 6.699530 7.350187 1.374825 8.051189 8.614183 23 C 2.371428 2.391962 8.693864 1.389712 1.388752 24 C 7.950093 7.848913 1.474349 9.305614 9.220035 25 C 4.967788 4.412912 7.278011 5.652694 5.156685 26 C 9.167720 9.211638 2.517542 10.536554 10.578988 27 C 8.148584 7.628594 2.490541 9.456833 9.004817 28 C 10.363885 10.207060 3.789978 11.726258 11.588475 29 C 9.470711 8.798265 3.772737 10.762554 10.165153 30 C 10.507902 10.029633 4.287225 11.837098 11.408505 31 C 11.854791 11.248727 5.719072 13.170108 12.618679 32 H 2.750597 3.868113 4.322614 3.981997 4.836036 33 H 4.150527 4.513236 3.646531 5.486098 5.771026 34 H 2.900588 4.133950 4.817210 4.177935 5.128545 35 H 4.575208 3.870416 4.126892 5.597592 5.021800 36 H 3.379318 3.033552 5.371583 4.164718 3.876320 37 H 4.555414 4.658614 4.313722 5.519809 5.604572 38 H 4.047705 2.928419 4.967363 5.109046 4.253075 39 H 3.356380 1.083099 6.670549 3.873946 2.149945 40 H 2.155611 3.873823 8.683249 1.082988 3.416127 41 H 3.845773 2.168236 8.977366 3.405254 1.083819 42 H 3.745476 4.833932 7.126065 4.438658 5.404533 43 H 7.620884 8.391681 2.219089 8.960703 9.641799 44 H 5.858311 4.972720 7.982260 6.442975 5.626956 45 H 9.293423 9.604272 2.749573 10.663308 10.944772 46 H 7.386675 6.669670 2.678970 8.651203 8.035241 47 H 11.295102 11.236875 4.664364 12.665675 12.616681 48 H 9.806588 8.876918 4.639589 11.045152 10.212233 21 22 23 24 25 21 C 0.000000 22 C 6.936260 0.000000 23 C 5.126637 8.896001 0.000000 24 C 7.823664 2.545123 9.849366 0.000000 25 C 2.097974 7.725487 5.710699 7.945398 0.000000 26 C 8.879567 3.036682 11.155067 1.406972 9.073408 27 C 7.961059 3.786414 9.809969 1.406461 7.723667 28 C 9.903916 4.422833 12.261672 2.431900 9.881202 29 C 9.086533 4.970865 11.046723 2.432107 8.653010 30 C 10.004626 5.234799 12.220301 2.813048 9.695919 31 C 11.223526 6.642959 13.493186 4.244911 10.761854 32 H 4.988898 4.228277 4.855630 5.705275 6.083629 33 H 3.207174 3.876941 6.151197 4.660010 3.883424 34 H 2.656188 4.664574 5.119019 6.070472 4.152201 35 H 6.451117 4.888247 5.756823 4.935763 6.578676 36 H 6.208188 5.794877 4.348620 6.428090 6.650360 37 H 7.053970 4.630423 5.961160 5.384624 7.646052 38 H 3.706356 5.723404 5.158093 5.645644 3.175342 39 H 4.727626 7.341636 3.377222 7.481600 4.344790 40 H 5.099598 8.544805 2.165033 10.014805 6.399227 41 H 5.826744 9.488978 2.146622 9.897827 5.622912 42 H 1.080748 7.004531 5.210226 8.215353 3.156834 43 H 7.682748 1.079842 9.868612 2.952350 8.540069 44 H 3.142649 8.543544 6.312513 8.507341 1.081122 45 H 9.050975 2.739403 11.399043 2.167301 9.472362 46 H 7.348802 4.051857 8.906609 2.149817 7.004347 47 H 10.762009 5.081764 13.251394 3.414239 10.799490 48 H 9.395639 5.911886 11.197990 3.414592 8.731978 26 27 28 29 30 26 C 0.000000 27 C 2.418942 0.000000 28 C 1.387660 2.794197 0.000000 29 C 2.794035 1.388686 2.430840 0.000000 30 C 2.418805 2.418787 1.406469 1.405250 0.000000 31 C 3.727626 3.728764 2.459447 2.459901 1.431863 32 H 6.831027 6.158942 8.101061 7.541024 8.419340 33 H 5.752262 4.952447 6.848382 6.189551 7.044072 34 H 7.108769 6.515358 8.322921 7.820755 8.645189 35 H 6.272739 4.734467 7.218398 5.924212 7.075826 36 H 7.722359 6.405663 8.787228 7.650573 8.763156 37 H 6.542609 5.591040 7.648049 6.848127 7.788527 38 H 6.978651 5.282752 7.827529 6.355008 7.562446 39 H 8.873804 7.082001 9.761636 8.159193 9.450239 40 H 11.186606 10.275216 12.425338 11.608434 12.626564 41 H 11.281826 9.553557 12.219476 10.637028 11.932799 42 H 9.203159 8.515225 10.308532 9.697444 10.540826 43 H 2.927038 4.329892 4.266042 5.332600 5.313413 44 H 9.632694 8.134910 10.327144 8.940157 10.014890 45 H 1.084500 3.408516 2.132366 3.878431 3.394388 46 H 3.397495 1.083230 3.877376 2.148383 3.403235 47 H 2.148782 3.878600 1.084410 3.413282 2.161472 48 H 3.878555 2.149948 3.413411 1.084526 2.160191 31 32 33 34 35 31 C 0.000000 32 H 9.822547 0.000000 33 H 8.360803 3.261081 0.000000 34 H 10.005287 2.627387 1.778585 0.000000 35 H 8.321227 3.063849 4.280906 4.770042 0.000000 36 H 10.046947 2.501738 4.734638 4.553349 1.775599 37 H 9.103210 2.480051 4.867529 4.902360 1.773891 38 H 8.727381 4.050768 2.614994 3.474918 3.505556 39 H 10.600475 4.328318 4.555121 4.594515 3.570170 40 H 13.986413 4.506409 6.160634 4.657681 6.465559 41 H 13.080741 5.815055 6.626104 6.128275 5.583938 42 H 11.806418 4.952429 3.590034 2.557196 6.883324 43 H 6.651105 5.161799 4.726191 5.455005 5.940825 44 H 10.981848 7.016735 4.779632 5.204725 7.179240 45 H 4.589857 6.864593 5.955673 7.131913 6.735238 46 H 4.605428 5.592118 4.468047 6.010236 3.879798 47 H 2.680974 8.978778 7.734860 9.161695 8.236708 48 H 2.681805 8.067934 6.677365 8.339808 6.140100 36 37 38 39 40 36 H 0.000000 37 H 1.771679 0.000000 38 H 4.011726 4.837770 0.000000 39 H 3.188550 4.731412 2.440728 0.000000 40 H 4.965435 6.162727 6.086261 4.956845 0.000000 41 H 4.545655 6.311882 4.801309 2.500673 4.303880 42 H 6.469683 7.229439 4.534386 5.385866 4.733353 43 H 6.826089 5.584810 6.723836 8.404562 9.386160 44 H 7.340873 8.396434 3.702273 4.741181 7.224506 45 H 8.030005 6.751504 7.507135 9.377866 11.224323 46 H 5.578544 4.981438 4.373390 6.066436 9.522585 47 H 9.771529 8.560602 8.857061 10.818176 13.326558 48 H 7.897572 7.262410 6.435482 8.131549 11.949393 41 42 43 44 45 41 H 0.000000 42 H 6.274875 0.000000 43 H 10.535522 7.679528 0.000000 44 H 5.908590 4.172558 9.359599 0.000000 45 H 11.718271 9.252124 2.264490 10.113997 0.000000 46 H 8.537519 7.967303 4.801966 7.391752 4.301836 47 H 13.269364 11.119255 4.714249 11.251797 2.454598 48 H 10.580906 10.096517 6.353882 8.899369 4.962929 46 47 48 46 H 0.000000 47 H 4.961783 0.000000 48 H 2.480129 4.309155 0.000000 Symmetry turned off 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 0.0622129 0.0589924 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2095709652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.000021 -0.000079 -0.000037 Rot= 1.000000 -0.000060 -0.000005 0.000005 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1637 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2434 667. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967680 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 -0.000010966 0.000006663 -0.000025187 2 9 0.000004529 -0.000001043 0.000000134 3 9 -0.000010241 -0.000001237 -0.000001506 4 8 -0.000001334 0.000003956 -0.000009631 5 7 0.000003793 0.000021305 0.000059614 6 7 -0.000003597 -0.000003635 0.000023296 7 7 0.000012237 0.000019113 -0.000004053 8 7 0.000041015 -0.000004946 0.000002502 9 7 -0.000027892 -0.000006829 0.000011160 10 6 -0.000012598 -0.000025722 0.000028888 11 6 -0.000000530 0.000017390 -0.000016702 12 6 -0.000006423 -0.000006632 -0.000023119 13 6 0.000003461 0.000005231 -0.000039882 14 6 -0.000000899 -0.000004653 -0.000009228 15 6 0.000010578 -0.000007831 0.000017862 16 6 0.000004829 -0.000005715 0.000022015 17 6 0.000006403 0.000004363 0.000006614 18 6 -0.000004460 0.000009240 -0.000002375 19 6 -0.000016455 -0.000000753 -0.000012624 20 6 -0.000017334 -0.000004116 0.000005914 21 6 -0.000016763 -0.000034483 -0.000025440 22 6 0.000007526 -0.000012160 0.000001299 23 6 0.000026917 0.000005320 0.000003159 24 6 0.000009036 -0.000002107 -0.000002496 25 6 -0.000030323 -0.000003693 -0.000011030 26 6 0.000007045 0.000010968 -0.000017971 27 6 -0.000002602 0.000000149 -0.000008297 28 6 -0.000030865 -0.000006380 -0.000003991 29 6 0.000005144 -0.000005226 0.000022132 30 6 -0.000002864 0.000002478 -0.000005293 31 6 0.000038858 0.000015556 -0.000016409 32 1 0.000003731 -0.000007302 0.000009544 33 1 0.000002292 0.000000023 -0.000005121 34 1 -0.000006569 -0.000000873 0.000006787 35 1 -0.000001700 0.000004077 0.000004362 36 1 -0.000002189 -0.000000209 -0.000005522 37 1 -0.000000140 -0.000002194 -0.000004938 38 1 0.000002315 0.000008908 -0.000002174 39 1 0.000006269 0.000003644 0.000004066 40 1 0.000003088 -0.000002063 0.000001467 41 1 0.000000450 0.000002253 0.000001531 42 1 -0.000001952 0.000004999 0.000011699 43 1 0.000007330 -0.000003334 -0.000003092 44 1 -0.000001371 0.000004994 0.000004628 45 1 -0.000001014 -0.000003781 0.000010926 46 1 -0.000000856 0.000001861 0.000000020 47 1 0.000005490 -0.000000054 0.000001892 48 1 -0.000000401 0.000004479 -0.000005430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059614 RMS 0.000013161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031165 RMS 0.000006379 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= -7.20D-08 DEPred=-6.02D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.05D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00382 0.00430 0.00642 Eigenvalues --- 0.00732 0.00959 0.01178 0.01453 0.01542 Eigenvalues --- 0.01624 0.01739 0.01821 0.01904 0.01998 Eigenvalues --- 0.02017 0.02081 0.02087 0.02107 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 --- 0.02356 0.02431 0.02446 0.02880 0.03124 Eigenvalues --- 0.03764 0.04122 0.04817 0.05014 0.05312 Eigenvalues --- 0.05522 0.05627 0.05789 0.05839 0.06482 Eigenvalues --- 0.06954 0.08084 0.08224 0.09384 0.12864 Eigenvalues --- 0.14682 0.15928 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16039 0.16109 0.16140 0.16370 0.17083 Eigenvalues --- 0.17894 0.19026 0.19647 0.21928 0.22260 Eigenvalues --- 0.22610 0.23067 0.23452 0.23722 0.24132 Eigenvalues --- 0.24321 0.24651 0.24855 0.24972 0.25001 Eigenvalues --- 0.25070 0.25354 0.25635 0.25741 0.26182 Eigenvalues --- 0.26913 0.27403 0.28218 0.28625 0.29770 Eigenvalues --- 0.30849 0.32244 0.33147 0.33397 0.34423 Eigenvalues --- 0.34524 0.34645 0.34649 0.34838 0.35161 Eigenvalues --- 0.35264 0.35434 0.35440 0.35529 0.35606 Eigenvalues --- 0.35630 0.35675 0.35822 0.35944 0.36045 Eigenvalues --- 0.37028 0.40103 0.40968 0.41161 0.41829 Eigenvalues --- 0.42444 0.42885 0.43505 0.45033 0.45556 Eigenvalues --- 0.46114 0.46248 0.46664 0.46905 0.47037 Eigenvalues --- 0.47370 0.47927 0.48691 0.48894 0.51298 Eigenvalues --- 0.52160 0.53307 0.54560 0.57303 0.60845 Eigenvalues --- 0.61288 0.66771 1.28534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.01392569D-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: 1.76602 -0.34666 -0.50677 0.08741 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00142976 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000159 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 3.34014 -0.00002 0.00014 -0.00005 0.00010 3.34024 R2 3.25913 0.00001 -0.00006 0.00003 -0.00004 3.25909 R3 2.57436 0.00000 0.00001 0.00000 0.00001 2.57438 R4 2.54811 0.00001 0.00000 0.00001 0.00001 2.54812 R5 2.67360 0.00002 -0.00006 0.00003 -0.00003 2.67357 R6 1.84868 0.00001 -0.00003 0.00002 -0.00001 1.84867 R7 2.57480 0.00003 -0.00005 0.00003 -0.00002 2.57478 R8 2.75530 0.00000 -0.00002 0.00002 -0.00000 2.75530 R9 2.54671 -0.00002 0.00001 -0.00001 -0.00000 2.54670 R10 2.45523 -0.00001 -0.00002 -0.00001 -0.00004 2.45519 R11 2.61691 -0.00001 0.00007 -0.00002 0.00005 2.61696 R12 2.50790 -0.00000 -0.00002 0.00001 -0.00001 2.50789 R13 2.50811 -0.00000 0.00002 -0.00001 0.00001 2.50811 R14 2.56789 -0.00002 0.00006 -0.00004 0.00003 2.56791 R15 2.20015 -0.00003 0.00002 -0.00001 0.00000 2.20016 R16 2.97143 -0.00000 0.00001 -0.00001 -0.00000 2.97142 R17 2.93939 -0.00000 -0.00001 0.00003 0.00002 2.93941 R18 2.91501 -0.00001 0.00000 -0.00003 -0.00002 2.91498 R19 2.90986 0.00001 -0.00004 0.00002 -0.00001 2.90985 R20 2.85792 0.00001 -0.00003 0.00002 -0.00002 2.85790 R21 2.06596 0.00001 -0.00000 0.00001 0.00000 2.06597 R22 2.06330 0.00000 -0.00000 0.00000 0.00000 2.06330 R23 2.05818 0.00001 -0.00001 0.00001 0.00000 2.05819 R24 2.64238 0.00001 -0.00007 0.00002 -0.00005 2.64233 R25 2.64667 -0.00001 0.00006 -0.00002 0.00003 2.64671 R26 2.06093 -0.00000 0.00001 -0.00001 0.00001 2.06094 R27 2.06483 0.00000 0.00000 0.00000 0.00001 2.06483 R28 2.06602 0.00000 0.00001 -0.00000 0.00000 2.06602 R29 2.62231 0.00001 0.00003 -0.00000 0.00003 2.62234 R30 2.63580 0.00001 -0.00003 0.00001 -0.00002 2.63578 R31 2.04676 0.00000 -0.00001 0.00001 -0.00000 2.04676 R32 2.59804 -0.00000 -0.00001 0.00000 -0.00001 2.59803 R33 2.78612 0.00000 -0.00002 0.00001 -0.00001 2.78610 R34 2.62618 -0.00001 -0.00003 0.00000 -0.00003 2.62614 R35 2.04655 -0.00000 -0.00000 0.00000 -0.00000 2.04655 R36 2.62436 -0.00001 0.00004 -0.00001 0.00003 2.62439 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04232 0.00001 -0.00000 0.00000 -0.00000 2.04232 R39 2.04060 0.00000 -0.00001 0.00001 -0.00000 2.04060 R40 2.65879 -0.00001 0.00002 -0.00001 0.00001 2.65880 R41 2.65783 0.00000 -0.00002 0.00001 -0.00000 2.65782 R42 2.04302 0.00000 -0.00000 0.00000 -0.00000 2.04302 R43 2.62230 -0.00001 0.00003 -0.00003 0.00001 2.62230 R44 2.04941 0.00001 -0.00002 0.00002 0.00000 2.04941 R45 2.62424 0.00000 0.00001 -0.00001 0.00000 2.62424 R46 2.04701 0.00000 0.00000 -0.00000 0.00000 2.04701 R47 2.65784 -0.00000 -0.00002 0.00001 -0.00001 2.65783 R48 2.04924 0.00001 -0.00002 0.00001 -0.00000 2.04923 R49 2.65554 -0.00001 0.00001 -0.00001 0.00000 2.65554 R50 2.04946 0.00001 -0.00002 0.00001 -0.00001 2.04945 R51 2.70583 0.00001 -0.00001 0.00001 0.00000 2.70583 A1 1.55708 0.00000 -0.00002 0.00001 -0.00002 1.55706 A2 1.87690 0.00001 0.00001 0.00005 0.00006 1.87696 A3 2.10081 -0.00001 -0.00005 0.00001 -0.00005 2.10077 A4 1.90628 -0.00000 0.00003 -0.00003 -0.00000 1.90627 A5 2.27592 0.00001 0.00003 0.00002 0.00005 2.27597 A6 1.96343 0.00001 0.00001 0.00002 0.00003 1.96346 A7 1.79237 0.00000 0.00001 0.00001 0.00002 1.79239 A8 1.79258 0.00002 -0.00002 0.00001 -0.00001 1.79257 A9 1.87046 0.00000 0.00004 -0.00002 0.00002 1.87048 A10 1.90419 -0.00000 -0.00001 0.00006 0.00006 1.90424 A11 1.93105 0.00000 0.00003 -0.00004 -0.00001 1.93103 A12 1.91936 0.00001 -0.00005 0.00002 -0.00003 1.91933 A13 1.90940 -0.00000 -0.00002 -0.00001 -0.00003 1.90937 A14 1.92853 -0.00000 0.00001 -0.00002 -0.00000 1.92853 A15 1.94458 -0.00001 0.00005 -0.00004 0.00001 1.94459 A16 1.97867 0.00001 -0.00001 0.00002 0.00001 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0.00011 -0.00012 1.01050 D60 -3.12134 0.00000 -0.00025 0.00015 -0.00010 -3.12144 D61 1.05716 0.00000 -0.00027 0.00017 -0.00010 1.05706 D62 -1.03007 0.00000 -0.00027 0.00016 -0.00011 -1.03018 D63 1.96372 0.00000 0.00020 0.00005 0.00025 1.96397 D64 -1.21684 0.00000 0.00024 0.00003 0.00027 -1.21657 D65 -2.13077 -0.00000 0.00025 0.00003 0.00028 -2.13049 D66 0.97185 -0.00000 0.00029 0.00000 0.00029 0.97215 D67 -0.07329 -0.00000 0.00022 0.00004 0.00026 -0.07303 D68 3.02933 -0.00000 0.00026 0.00001 0.00028 3.02961 D69 -0.00040 -0.00000 0.00005 -0.00003 0.00002 -0.00038 D70 -3.14109 -0.00000 0.00005 -0.00003 0.00001 -3.14107 D71 3.13583 0.00000 -0.00003 0.00005 0.00002 3.13585 D72 -0.00486 0.00000 -0.00003 0.00004 0.00001 -0.00485 D73 3.14071 0.00000 -0.00006 0.00005 -0.00001 3.14070 D74 0.00681 0.00000 -0.00008 0.00004 -0.00004 0.00677 D75 0.00437 -0.00000 0.00002 -0.00003 -0.00001 0.00435 D76 -3.12954 -0.00000 -0.00000 -0.00004 -0.00004 -3.12958 D77 -3.13880 -0.00000 0.00003 -0.00004 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-0.00002 -0.00002 D96 -3.13997 0.00000 -0.00002 -0.00000 -0.00002 -3.13999 D97 3.14104 -0.00000 -0.00002 0.00002 0.00000 3.14104 D98 -0.00219 0.00000 -0.00000 0.00001 0.00001 -0.00219 D99 -0.00170 0.00000 -0.00002 0.00002 0.00000 -0.00170 D100 3.13825 0.00000 -0.00000 0.00001 0.00001 3.13826 D101 -3.13743 -0.00000 -0.00015 -0.00002 -0.00017 -3.13760 D102 0.01002 -0.00000 -0.00035 -0.00002 -0.00036 0.00965 D103 0.00346 -0.00000 -0.00017 0.00000 -0.00016 0.00330 D104 -3.13227 -0.00000 -0.00037 0.00001 -0.00036 -3.13264 D105 3.13819 0.00000 0.00012 0.00002 0.00013 3.13833 D106 -0.00142 0.00000 0.00011 0.00001 0.00012 -0.00130 D107 -0.00271 0.00000 0.00013 -0.00000 0.00013 -0.00258 D108 3.14086 0.00000 0.00013 -0.00001 0.00012 3.14098 D109 -0.00190 0.00000 0.00009 0.00000 0.00009 -0.00182 D110 -3.14063 -0.00000 -0.00001 -0.00000 -0.00002 -3.14065 D111 3.13392 0.00000 0.00028 0.00000 0.00028 3.13421 D112 -0.00480 0.00000 0.00019 -0.00001 0.00018 -0.00462 D113 0.00042 -0.00000 -0.00002 -0.00000 -0.00002 0.00040 D114 -3.14014 -0.00000 -0.00005 0.00000 -0.00004 -3.14018 D115 3.14001 -0.00000 -0.00001 0.00000 -0.00001 3.14000 D116 -0.00055 -0.00000 -0.00004 0.00000 -0.00003 -0.00059 D117 -0.00045 -0.00000 0.00003 -0.00001 0.00002 -0.00043 D118 -3.14111 -0.00000 -0.00002 -0.00000 -0.00003 -3.14113 D119 3.13829 0.00000 0.00013 -0.00000 0.00013 3.13841 D120 -0.00237 0.00000 0.00007 0.00000 0.00008 -0.00229 D121 0.00119 -0.00000 -0.00006 0.00001 -0.00006 0.00113 D122 -3.14134 0.00000 -0.00001 0.00000 -0.00001 -3.14135 D123 -3.14143 -0.00000 -0.00004 0.00000 -0.00003 -3.14146 D124 -0.00078 0.00000 0.00002 -0.00000 0.00002 -0.00076 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.009437 0.000006 NO RMS Displacement 0.001430 0.000004 NO Predicted change in Energy=-4.960849D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759225 -1.786901 2.574180 2 9 0 -3.575414 -1.117336 1.751700 3 9 0 -7.052153 -1.124187 -1.406550 4 8 0 -0.881908 0.261803 -1.288443 5 7 0 -2.112044 2.063748 0.701625 6 7 0 1.548863 -1.025084 0.243941 7 7 0 -1.792152 2.766689 -0.420865 8 7 0 -3.438143 3.817484 0.722600 9 7 0 8.657479 1.018766 -1.649758 10 6 0 -1.570916 -0.221809 -0.151332 11 6 0 -0.894484 -1.580968 0.258051 12 6 0 -1.432629 0.809762 1.004617 13 6 0 -3.057672 -0.468144 -0.480446 14 6 0 -0.816536 -2.551874 -0.934561 15 6 0 0.477199 -1.407722 0.870943 16 6 0 -3.986668 -0.899706 0.471320 17 6 0 -3.548259 -0.271450 -1.777462 18 6 0 2.662390 -0.996236 1.066740 19 6 0 -5.327386 -1.127413 0.195130 20 6 0 -4.886370 -0.486432 -2.107153 21 6 0 -3.094209 2.707102 1.363161 22 6 0 2.421590 -1.377848 2.365399 23 6 0 -5.754255 -0.910981 -1.109551 24 6 0 3.956507 -0.572011 0.501959 25 6 0 -2.618434 3.803475 -0.361114 26 6 0 5.141962 -0.605264 1.259039 27 6 0 4.020014 -0.119179 -0.828092 28 6 0 6.350229 -0.197512 0.711828 29 6 0 5.223798 0.290474 -1.386253 30 6 0 6.400493 0.255067 -0.618879 31 6 0 7.645151 0.676235 -1.187810 32 1 0 -1.536932 -2.020485 1.025716 33 1 0 -0.372609 1.022721 1.156766 34 1 0 -1.858501 0.425220 1.930359 35 1 0 -0.164448 -2.149259 -1.710506 36 1 0 -1.808422 -2.721511 -1.360351 37 1 0 -0.415245 -3.514206 -0.605668 38 1 0 -1.063507 1.220585 -1.357563 39 1 0 -2.850460 0.051887 -2.540111 40 1 0 -6.007749 -1.459925 0.969341 41 1 0 -5.253888 -0.330769 -3.114804 42 1 0 -3.514460 2.340640 2.288964 43 1 0 3.110475 -1.437791 3.194797 44 1 0 -2.621850 4.570624 -1.122883 45 1 0 5.127246 -0.957151 2.284758 46 1 0 3.110009 -0.092343 -1.415084 47 1 0 7.256993 -0.228858 1.305743 48 1 0 5.259676 0.638888 -2.412659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462498 0.000000 3 F 8.792214 4.697053 0.000000 4 O 4.670156 4.289460 6.325096 0.000000 5 N 5.155399 3.655599 6.245959 2.953068 0.000000 6 N 2.575637 5.342289 8.758505 3.148480 4.811714 7 N 6.017890 4.794341 6.616502 2.802800 1.362513 8 N 7.242609 5.042850 6.481856 4.818869 2.198766 9 N 9.385938 12.875422 15.856983 9.576191 11.072651 10 C 3.912479 2.905428 5.695069 1.414791 2.498825 11 C 2.853351 3.103761 6.395032 2.405745 3.868225 12 C 3.743048 2.977140 6.413496 2.421090 1.458043 13 C 5.063454 2.381592 4.152582 2.433029 2.949913 14 C 3.921667 4.109174 6.414358 2.836598 5.065512 15 C 1.767578 4.157370 7.871372 3.049169 4.334045 16 C 5.266179 1.362302 3.601942 3.753052 3.514159 17 C 6.307757 3.629221 3.625191 2.762775 3.696179 18 C 2.553344 6.276467 10.025262 4.437522 5.682607 19 C 6.568230 2.343591 2.353765 4.888066 4.558341 20 C 7.448412 4.124002 2.363935 4.155221 4.699951 21 C 6.042481 3.874124 6.165662 4.231402 1.347658 22 C 1.724636 6.033950 10.200184 5.191543 5.930140 23 C 7.534091 3.602317 1.348408 5.014698 5.039353 24 C 3.999083 7.654349 11.186505 5.225997 6.619244 25 C 7.160785 5.440052 6.710636 4.052024 2.100594 26 C 4.725912 8.746290 12.492842 6.597612 7.749512 27 C 4.998949 8.083450 11.132723 4.938209 6.686354 28 C 6.103592 10.022265 13.600371 7.517703 8.759193 29 C 6.319250 9.447476 12.357210 6.106557 7.830601 30 C 6.796261 10.345137 13.546086 7.313120 8.802178 31 C 8.224086 11.737065 14.808785 8.537718 10.034840 32 H 2.779324 2.344811 6.094008 3.315603 4.137239 33 H 3.344262 3.897659 7.469679 2.611021 2.077625 34 H 3.487187 2.314992 6.364719 3.367658 2.063697 35 H 4.398069 4.968544 6.970197 2.550707 5.230768 36 H 4.790285 3.921798 5.481815 3.124702 5.219448 37 H 3.804523 4.613984 7.099448 3.865514 5.975091 38 H 5.275028 4.630665 6.431503 0.978273 2.459798 39 H 6.524335 4.506915 4.508029 2.342208 3.886090 40 H 6.962353 2.577927 2.616937 5.859708 5.259701 41 H 8.404903 5.207574 2.604112 4.775034 5.492725 42 H 5.948305 3.499995 6.178764 4.904053 2.136138 43 H 2.456709 6.847359 11.160186 6.239165 6.763976 44 H 8.094324 6.444020 7.220728 4.649812 3.142159 45 H 4.455542 8.720441 12.727585 7.096728 8.002465 46 H 4.930713 7.468200 10.214417 4.009596 6.033160 47 H 6.801280 10.877927 14.591429 8.556416 9.664359 48 H 7.141923 9.923962 12.478053 6.255006 8.128422 6 7 8 9 10 6 N 0.000000 7 N 5.097243 0.000000 8 N 6.967769 2.262956 0.000000 9 N 7.635171 10.665842 12.639817 0.000000 10 C 3.245691 3.008773 4.534995 10.411742 0.000000 11 C 2.505823 4.490975 5.985758 10.081584 1.572409 12 C 3.582538 2.447615 3.626019 10.435501 1.555468 13 C 4.696284 3.474081 4.467515 11.866885 1.542543 14 C 3.052060 5.431650 7.084330 10.149775 2.571331 15 C 1.299233 4.923863 6.531056 8.897121 2.578025 16 C 5.541617 4.365128 4.755618 12.963562 2.585168 17 C 5.534861 3.762254 4.793935 12.274404 2.560595 18 C 1.384837 6.017933 7.778614 6.883362 4.472619 19 C 6.877183 5.295410 5.319725 14.268361 3.879590 20 C 6.872409 4.795889 5.350566 13.634906 3.858431 21 C 6.061350 2.209446 1.327237 12.248686 3.632165 22 C 2.320922 6.534224 8.001671 7.794328 4.859061 23 C 7.428357 5.449570 5.574903 14.550389 4.346662 24 C 2.463453 6.711602 8.602162 5.409214 5.576902 25 C 6.406827 1.327116 1.358880 11.685950 4.164638 26 C 3.757265 7.891393 9.667817 4.843287 6.870148 27 C 2.841919 6.501949 8.574734 4.845218 5.632676 28 C 4.894580 8.738870 10.579817 3.518497 7.968072 29 C 4.230056 7.502477 9.587298 3.519944 6.924998 30 C 5.091322 8.571283 10.549367 2.596138 7.999336 31 C 6.489155 9.696437 11.677180 1.164272 9.317547 32 H 3.335285 5.007471 6.147224 10.969103 2.149845 33 H 2.952762 2.746898 4.170936 9.456166 2.167006 34 H 4.069092 3.318906 3.932100 11.124538 2.198815 35 H 2.831796 5.336585 7.227663 9.373711 2.850306 36 H 4.089374 5.568055 7.053590 11.117936 2.786870 37 H 3.282573 6.432703 8.040889 10.195698 3.518789 38 H 3.798989 1.949042 4.087770 9.727470 1.947551 39 H 5.316470 3.602967 5.017009 11.582756 2.723675 40 H 7.603793 6.129290 5.874930 15.102069 4.740709 41 H 7.618442 5.369839 5.935537 14.053246 4.728459 42 H 6.414628 3.238987 2.154156 12.861453 4.037147 43 H 3.364002 7.401784 8.752946 7.763610 5.881379 44 H 7.111610 2.106042 2.153918 11.837084 5.001579 45 H 4.119997 8.310562 9.929923 5.643333 7.165238 46 H 2.461615 5.761399 7.920526 5.662513 4.850246 47 H 5.860388 9.687182 11.449841 3.500416 8.947351 48 H 4.857619 7.630403 9.776778 3.503055 7.246474 11 12 13 14 15 11 C 0.000000 12 C 2.561748 0.000000 13 C 2.542271 2.545431 0.000000 14 C 1.539824 3.929451 3.093678 0.000000 15 C 1.512337 2.929598 3.899278 2.498536 0.000000 16 C 3.173517 3.119263 1.398262 3.841341 4.510420 17 C 3.591751 3.658534 1.400577 3.656929 4.950704 18 C 3.694218 4.476011 5.949099 4.304434 2.232201 19 C 4.456489 4.424596 2.458178 4.863441 5.850513 20 C 4.767322 4.826133 2.447579 4.712173 6.203684 21 C 4.944452 2.547410 3.671840 6.174475 5.470741 22 C 3.934275 4.635987 6.240890 4.770067 2.452539 23 C 5.092799 5.109512 2.804182 5.206171 6.557448 24 C 4.960806 5.586121 7.083404 5.363338 3.597242 25 C 5.687495 3.497667 4.295800 6.630697 6.185263 26 C 6.196181 6.729954 8.383234 6.641151 4.749166 27 C 5.241070 5.826927 7.094806 5.414938 4.135045 28 C 7.389568 7.853229 9.487010 7.721149 5.998534 29 C 6.606012 7.091822 8.365329 6.690934 5.523496 30 C 7.573422 8.018805 9.486785 7.750102 6.330075 31 C 8.950466 9.339736 10.787048 9.060076 7.743441 32 H 1.093263 2.832246 2.644038 2.155002 2.110961 33 H 2.803434 1.091854 3.480332 4.165147 2.590544 34 H 2.784014 1.089145 2.836916 4.261050 3.152385 35 H 2.175115 4.211411 3.565101 1.090600 2.761425 36 H 2.180675 4.266636 2.722594 1.092662 3.453806 37 H 2.170965 4.724912 4.034426 1.093292 2.722887 38 H 3.238437 2.425886 2.756417 3.804125 3.774653 39 H 3.784412 3.892264 2.134383 3.673447 4.983880 40 H 5.163920 5.107293 3.433433 5.636124 6.485904 41 H 5.651863 5.733451 3.432503 5.420043 7.063382 42 H 5.134968 2.885681 3.970838 6.450319 5.656354 43 H 4.968367 5.521610 7.245251 5.806393 3.512171 44 H 6.537038 4.481584 5.098221 7.350144 7.022825 45 H 6.384193 6.913227 8.653229 6.945193 4.881068 46 H 4.588174 5.225353 6.249405 4.658106 3.726638 47 H 8.329011 8.756651 10.470914 8.694667 6.895243 48 H 7.066409 7.516244 8.610299 7.020405 6.151645 16 17 18 19 20 16 C 0.000000 17 C 2.375695 0.000000 18 C 6.676363 6.869277 0.000000 19 C 1.387680 2.790894 8.038249 0.000000 20 C 2.762024 1.394796 8.204711 2.430197 0.000000 21 C 3.821115 4.352177 6.851350 4.588560 5.045153 22 C 6.699398 7.350273 1.374820 8.051051 8.614211 23 C 2.371422 2.391971 8.693873 1.389695 1.388768 24 C 7.949991 7.849051 1.474341 9.305551 9.220155 25 C 4.968391 4.413119 7.277575 5.653449 5.157080 26 C 9.167284 9.211499 2.517561 10.536214 10.578886 27 C 8.148905 7.629105 2.490533 9.457135 9.005251 28 C 10.363511 10.206963 3.789997 11.725970 11.588411 29 C 9.470997 8.798737 3.772745 10.762837 10.165568 30 C 10.507861 10.029815 4.287246 11.837103 11.408683 31 C 11.854768 11.248921 5.719096 13.170133 12.618875 32 H 2.750401 3.868122 4.322624 3.981833 4.836002 33 H 4.150540 4.513239 3.646301 5.486132 5.771027 34 H 2.900572 4.133832 4.817139 4.177901 5.128411 35 H 4.575054 3.870508 4.127175 5.597460 5.021840 36 H 3.379164 3.033779 5.371732 4.164586 3.876475 37 H 4.555281 4.658793 4.313811 5.519709 5.604715 38 H 4.047877 2.928561 4.967278 5.109267 4.253242 39 H 3.356369 1.083098 6.670791 3.873946 2.149923 40 H 2.155606 3.873821 8.683076 1.082987 3.416137 41 H 3.845753 2.168219 8.977506 3.405247 1.083818 42 H 3.745217 4.833216 7.126153 4.438270 5.403732 43 H 7.620781 8.391808 2.219094 8.960571 9.641851 44 H 5.859072 4.973167 7.981703 6.443967 5.627668 45 H 9.292755 9.603968 2.749656 10.662779 10.944540 46 H 7.387366 6.670527 2.678961 8.651809 8.035941 47 H 11.294521 11.236611 4.664372 12.665206 12.616476 48 H 9.807114 8.877607 4.639584 11.045645 10.212831 21 22 23 24 25 21 C 0.000000 22 C 6.936522 0.000000 23 C 5.126468 8.895937 0.000000 24 C 7.823480 2.545143 9.849404 0.000000 25 C 2.097980 7.725402 5.711359 7.944786 0.000000 26 C 8.877901 3.036667 11.154875 1.406976 9.071143 27 C 7.962513 3.786501 9.810327 1.406458 7.724913 28 C 9.902445 4.422860 12.261525 2.431912 9.879070 29 C 9.087827 4.970972 11.047068 2.432129 8.654056 30 C 10.004515 5.234883 12.220406 2.813078 9.695292 31 C 11.223445 6.643053 13.493312 4.244942 10.761238 32 H 4.988893 4.228195 4.855531 5.705284 6.083703 33 H 3.207311 3.876993 6.151221 4.659741 3.883334 34 H 2.656252 4.664707 5.118924 6.070347 4.152223 35 H 6.450982 4.888320 5.756772 4.936090 6.578598 36 H 6.208107 5.794794 4.348623 6.428293 6.650566 37 H 7.053921 4.630216 5.961184 5.384753 7.646065 38 H 3.706186 5.723478 5.158314 5.645508 3.175221 39 H 4.727061 7.341845 3.377224 7.481861 4.344683 40 H 5.099796 8.544558 2.165038 10.014651 6.400073 41 H 5.826237 9.489045 2.146638 9.898008 5.623201 42 H 1.080748 7.004976 5.209571 8.215368 3.156843 43 H 7.683301 1.079841 9.868555 2.952409 8.540244 44 H 3.142651 8.543345 6.313489 8.506562 1.081121 45 H 9.048116 2.739354 11.398707 2.167333 9.468884 46 H 7.351724 4.051974 8.907227 2.149812 7.007376 47 H 10.759671 5.081749 13.251095 3.414239 10.796397 48 H 9.397963 5.912005 11.198520 3.414605 8.734304 26 27 28 29 30 26 C 0.000000 27 C 2.418918 0.000000 28 C 1.387664 2.794171 0.000000 29 C 2.794032 1.388688 2.430826 0.000000 30 C 2.418811 2.418783 1.406462 1.405250 0.000000 31 C 3.727636 3.728767 2.459448 2.459907 1.431866 32 H 6.831173 6.158832 8.101177 7.540928 8.419356 33 H 5.750764 4.953658 6.847151 6.190549 7.043942 34 H 7.107676 6.516314 8.322010 7.821574 8.645146 35 H 6.273764 4.733878 7.219282 5.923734 7.076078 36 H 7.723182 6.405161 8.787950 7.650153 8.763337 37 H 6.543824 5.589919 7.649045 6.847168 7.788574 38 H 6.977692 5.283701 7.826676 6.355796 7.562353 39 H 8.873794 7.082633 9.761659 8.159777 9.450532 40 H 11.186172 10.275427 12.424959 11.608633 12.626485 41 H 11.281825 9.554009 12.219509 10.637469 11.933040 42 H 9.201780 8.516751 10.307360 9.698843 10.540942 43 H 2.926978 4.330084 4.266080 5.332827 5.313578 44 H 9.630170 8.136063 10.324703 8.941099 10.014027 45 H 1.084500 3.408518 2.132334 3.878429 3.394369 46 H 3.397478 1.083231 3.877349 2.148368 3.403222 47 H 2.148771 3.878571 1.084407 3.413272 2.161469 48 H 3.878549 2.149949 3.413398 1.084523 2.160192 31 32 33 34 35 31 C 0.000000 32 H 9.822558 0.000000 33 H 8.360716 3.260970 0.000000 34 H 10.005268 2.627405 1.778575 0.000000 35 H 8.321446 3.063855 4.280892 4.770079 0.000000 36 H 10.047114 2.501691 4.734629 4.553371 1.775593 37 H 9.103223 2.480081 4.867412 4.902397 1.773879 38 H 8.727306 4.050763 2.615022 3.474917 3.505528 39 H 10.600773 4.328418 4.555125 4.594395 3.570427 40 H 13.986357 4.506175 6.160638 4.657637 6.465364 41 H 13.081001 5.815050 6.626095 6.128119 5.584028 42 H 11.806572 4.952355 3.590266 2.557271 6.883135 43 H 6.651289 5.161670 4.726474 5.455303 5.940817 44 H 10.980975 7.016854 4.779488 5.204745 7.179203 45 H 4.589829 6.864921 5.953206 7.130021 6.736860 46 H 4.605419 5.591895 4.470616 6.012150 3.878175 47 H 2.680983 8.978945 7.733011 9.160250 8.237929 48 H 2.681817 8.067748 6.679128 8.341217 6.139047 36 37 38 39 40 36 H 0.000000 37 H 1.771681 0.000000 38 H 4.011860 4.837751 0.000000 39 H 3.188952 4.731740 2.440794 0.000000 40 H 4.965220 6.162535 6.086471 4.956844 0.000000 41 H 4.545877 6.312092 4.801446 2.500633 4.303898 42 H 6.469423 7.229333 4.534187 5.385095 4.733095 43 H 6.825896 5.584419 6.724066 8.404823 9.385902 44 H 7.341205 8.396494 3.702198 4.741285 7.225596 45 H 8.031393 6.753688 7.505628 9.377703 11.223690 46 H 5.577318 4.979128 4.375537 6.067428 9.523091 47 H 9.772570 8.562140 8.855778 10.818041 13.325992 48 H 7.896685 7.260725 6.436944 8.132350 11.949803 41 42 43 44 45 41 H 0.000000 42 H 6.273974 0.000000 43 H 10.535612 7.680289 0.000000 44 H 5.909232 4.172563 9.359645 0.000000 45 H 11.718173 9.249569 2.264189 10.110233 0.000000 46 H 8.538189 7.970130 4.802211 7.394786 4.301856 47 H 13.269279 11.117250 4.714197 11.248324 2.454527 48 H 10.581506 10.098846 6.354150 8.901715 4.962923 46 47 48 46 H 0.000000 47 H 4.961755 0.000000 48 H 2.480105 4.309150 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691497 0.0622134 0.0589933 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.1961838522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.000027 -0.000089 0.000009 Rot= 1.000000 -0.000048 -0.000006 0.000005 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 3.11D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2270 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2326 1705. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967685 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 -0.000016144 0.000000525 -0.000042254 2 9 0.000001196 0.000000084 -0.000000968 3 9 -0.000007149 -0.000000971 0.000000521 4 8 0.000006105 0.000005273 -0.000010783 5 7 0.000002401 0.000013581 0.000055501 6 7 0.000010181 -0.000002332 0.000019693 7 7 0.000003164 0.000008213 -0.000029633 8 7 0.000017572 -0.000033752 -0.000023555 9 7 -0.000028904 -0.000001882 0.000016789 10 6 -0.000017821 -0.000029227 0.000038367 11 6 -0.000002744 0.000020433 -0.000019329 12 6 -0.000005037 -0.000005865 -0.000023646 13 6 0.000002717 0.000013381 -0.000064826 14 6 0.000002611 -0.000009363 -0.000017781 15 6 0.000009208 -0.000011280 0.000046644 16 6 -0.000009080 -0.000010952 0.000036348 17 6 0.000009084 0.000005464 0.000013740 18 6 -0.000020155 -0.000000536 -0.000012947 19 6 -0.000004084 -0.000000123 -0.000001757 20 6 -0.000025548 -0.000007225 0.000011247 21 6 0.000001157 -0.000016706 -0.000007519 22 6 0.000013494 -0.000002560 0.000012113 23 6 0.000026681 0.000009050 -0.000013090 24 6 0.000015790 -0.000000933 -0.000001838 25 6 -0.000011156 0.000022137 0.000022972 26 6 0.000012340 0.000010142 -0.000017377 27 6 -0.000005264 0.000004200 -0.000017824 28 6 -0.000036331 -0.000008241 0.000002224 29 6 0.000005481 -0.000006199 0.000028971 30 6 -0.000000446 0.000008559 -0.000006526 31 6 0.000036954 0.000004927 -0.000025810 32 1 0.000008689 -0.000006652 0.000008142 33 1 0.000000494 0.000002396 -0.000005231 34 1 -0.000008429 -0.000003088 0.000005186 35 1 -0.000002760 0.000005739 0.000007034 36 1 -0.000001353 0.000000782 -0.000003800 37 1 -0.000002104 -0.000001279 -0.000003717 38 1 0.000002464 0.000011875 0.000000884 39 1 0.000008785 0.000001726 0.000005425 40 1 0.000000993 -0.000002805 0.000000145 41 1 -0.000001146 0.000002226 0.000001271 42 1 -0.000002436 0.000006759 0.000012364 43 1 0.000008129 -0.000000484 -0.000004218 44 1 -0.000001338 0.000003136 0.000002416 45 1 -0.000002314 -0.000004730 0.000009983 46 1 -0.000000099 0.000000894 0.000001799 47 1 0.000007067 0.000000439 0.000001936 48 1 -0.000000916 0.000005242 -0.000007288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064826 RMS 0.000015446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036436 RMS 0.000007608 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= -5.25D-08 DEPred=-4.96D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.79D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00245 0.00346 0.00387 0.00637 Eigenvalues --- 0.00724 0.00959 0.01184 0.01454 0.01540 Eigenvalues --- 0.01625 0.01738 0.01822 0.01905 0.01998 Eigenvalues --- 0.02017 0.02081 0.02088 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 --- 0.02361 0.02424 0.02444 0.02884 0.03206 Eigenvalues --- 0.03764 0.04816 0.05039 0.05205 0.05515 Eigenvalues --- 0.05565 0.05625 0.05818 0.05873 0.06498 Eigenvalues --- 0.06967 0.08143 0.08310 0.09391 0.12864 Eigenvalues --- 0.14722 0.15956 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16041 0.16103 0.16150 0.16368 0.17091 Eigenvalues --- 0.17955 0.19053 0.19792 0.21933 0.22287 Eigenvalues --- 0.22617 0.23309 0.23465 0.23734 0.24191 Eigenvalues --- 0.24329 0.24695 0.24916 0.24978 0.25002 Eigenvalues --- 0.25202 0.25343 0.25620 0.25767 0.26253 Eigenvalues --- 0.26941 0.27426 0.28152 0.28555 0.30207 Eigenvalues --- 0.30769 0.32354 0.33252 0.33416 0.34424 Eigenvalues --- 0.34524 0.34601 0.34653 0.34833 0.35145 Eigenvalues --- 0.35288 0.35435 0.35441 0.35531 0.35608 Eigenvalues --- 0.35623 0.35653 0.35862 0.35978 0.36064 Eigenvalues --- 0.36779 0.40218 0.40848 0.41138 0.41880 Eigenvalues --- 0.42464 0.42850 0.43510 0.44956 0.45560 Eigenvalues --- 0.46123 0.46276 0.46822 0.46946 0.47058 Eigenvalues --- 0.47614 0.47708 0.48790 0.49535 0.51288 Eigenvalues --- 0.52255 0.53567 0.54575 0.59008 0.61351 Eigenvalues --- 0.63491 0.66088 1.28131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.97024163D-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: 1.84966 -0.88416 0.03450 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00114913 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34024 -0.00003 0.00008 -0.00006 0.00002 3.34026 R2 3.25909 0.00002 -0.00003 0.00002 -0.00000 3.25909 R3 2.57438 -0.00000 0.00001 -0.00000 0.00001 2.57439 R4 2.54812 0.00001 0.00001 0.00001 0.00001 2.54813 R5 2.67357 0.00002 -0.00002 0.00002 -0.00000 2.67357 R6 1.84867 0.00001 -0.00001 0.00000 -0.00000 1.84866 R7 2.57478 0.00004 -0.00001 0.00004 0.00003 2.57480 R8 2.75530 -0.00000 -0.00000 -0.00001 -0.00001 2.75529 R9 2.54670 -0.00002 -0.00000 -0.00001 -0.00001 2.54669 R10 2.45519 -0.00001 -0.00003 -0.00000 -0.00003 2.45517 R11 2.61696 -0.00002 0.00004 -0.00003 0.00001 2.61697 R12 2.50789 0.00000 -0.00001 0.00001 -0.00000 2.50789 R13 2.50811 -0.00001 0.00001 -0.00000 0.00000 2.50812 R14 2.56791 -0.00002 0.00002 -0.00002 -0.00000 2.56791 R15 2.20016 -0.00003 0.00000 -0.00001 -0.00001 2.20015 R16 2.97142 0.00000 -0.00000 0.00001 0.00001 2.97143 R17 2.93941 -0.00001 0.00002 -0.00003 -0.00001 2.93939 R18 2.91498 -0.00000 -0.00002 -0.00001 -0.00003 2.91496 R19 2.90985 0.00001 -0.00001 0.00001 0.00000 2.90985 R20 2.85790 0.00001 -0.00001 0.00002 0.00000 2.85791 R21 2.06597 0.00000 0.00000 0.00000 0.00001 2.06597 R22 2.06330 0.00000 0.00000 -0.00001 -0.00000 2.06330 R23 2.05819 0.00001 0.00000 0.00001 0.00001 2.05820 R24 2.64233 0.00003 -0.00004 0.00003 -0.00000 2.64233 R25 2.64671 -0.00002 0.00003 -0.00003 -0.00000 2.64670 R26 2.06094 -0.00001 0.00001 -0.00001 -0.00000 2.06093 R27 2.06483 0.00000 0.00000 0.00000 0.00001 2.06484 R28 2.06602 0.00000 0.00000 -0.00000 0.00000 2.06603 R29 2.62234 -0.00000 0.00002 -0.00001 0.00002 2.62235 R30 2.63578 0.00001 -0.00002 0.00001 -0.00000 2.63578 R31 2.04676 0.00000 -0.00000 0.00001 0.00000 2.04676 R32 2.59803 0.00000 -0.00001 0.00001 0.00000 2.59803 R33 2.78610 0.00001 -0.00001 0.00001 -0.00000 2.78610 R34 2.62614 0.00000 -0.00003 0.00001 -0.00002 2.62612 R35 2.04655 0.00000 -0.00000 0.00000 -0.00000 2.04655 R36 2.62439 -0.00002 0.00002 -0.00002 0.00000 2.62440 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04232 0.00001 -0.00000 0.00001 0.00001 2.04232 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65880 -0.00001 0.00001 -0.00000 0.00000 2.65880 R41 2.65782 0.00000 -0.00000 -0.00000 -0.00000 2.65782 R42 2.04302 0.00000 -0.00000 0.00001 0.00000 2.04303 R43 2.62230 -0.00002 0.00000 -0.00001 -0.00001 2.62229 R44 2.04941 0.00001 0.00000 0.00001 0.00001 2.04942 R45 2.62424 -0.00000 0.00000 -0.00000 0.00000 2.62424 R46 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R47 2.65783 0.00000 -0.00001 0.00000 -0.00001 2.65782 R48 2.04923 0.00001 -0.00000 0.00001 0.00000 2.04924 R49 2.65554 -0.00001 -0.00000 -0.00001 -0.00001 2.65553 R50 2.04945 0.00001 -0.00000 0.00001 0.00000 2.04945 R51 2.70583 0.00001 0.00000 0.00001 0.00001 2.70585 A1 1.55706 0.00001 -0.00001 0.00001 -0.00001 1.55705 A2 1.87696 0.00000 0.00005 0.00001 0.00006 1.87702 A3 2.10077 -0.00000 -0.00004 -0.00001 -0.00005 2.10072 A4 1.90627 -0.00000 -0.00000 -0.00000 -0.00001 1.90627 A5 2.27597 0.00000 0.00004 0.00001 0.00005 2.27603 A6 1.96346 0.00001 0.00002 0.00000 0.00002 1.96348 A7 1.79239 -0.00001 0.00001 0.00000 0.00002 1.79240 A8 1.79257 0.00003 -0.00001 0.00003 0.00003 1.79259 A9 1.87048 -0.00000 0.00002 0.00001 0.00003 1.87051 A10 1.90424 -0.00001 0.00005 -0.00007 -0.00003 1.90422 A11 1.93103 0.00000 -0.00001 -0.00004 -0.00006 1.93098 A12 1.91933 0.00001 -0.00002 0.00008 0.00005 1.91938 A13 1.90937 0.00000 -0.00002 0.00005 0.00002 1.90939 A14 1.92853 -0.00001 -0.00000 -0.00002 -0.00002 1.92851 A15 1.94459 -0.00001 0.00001 -0.00003 -0.00003 1.94456 A16 1.97868 0.00001 0.00001 0.00004 0.00005 1.97873 A17 1.85201 0.00001 -0.00001 0.00004 0.00003 1.85204 A18 1.91792 0.00000 0.00001 -0.00001 -0.00000 1.91792 A19 1.89664 0.00000 -0.00001 0.00000 -0.00001 1.89663 A20 1.86970 -0.00001 -0.00000 -0.00004 -0.00004 1.86966 A21 1.95467 -0.00000 0.00002 -0.00006 -0.00004 1.95463 A22 1.88978 -0.00000 -0.00002 -0.00003 -0.00004 1.88974 A23 1.87348 -0.00000 0.00001 0.00003 0.00004 1.87352 A24 1.89570 0.00000 -0.00001 -0.00001 -0.00001 1.89569 A25 1.94201 -0.00000 0.00000 0.00002 0.00003 1.94203 A26 1.90714 0.00000 -0.00001 0.00004 0.00002 1.90716 A27 2.14650 -0.00002 0.00002 -0.00003 -0.00000 2.14650 A28 2.10919 0.00001 -0.00001 0.00000 -0.00001 2.10919 A29 2.02748 0.00001 -0.00001 0.00002 0.00001 2.02749 A30 1.92682 -0.00001 0.00002 -0.00004 -0.00002 1.92680 A31 1.93237 0.00000 0.00001 -0.00000 0.00001 1.93238 A32 1.91834 0.00000 0.00001 0.00001 0.00002 1.91836 A33 1.89952 0.00000 -0.00002 0.00001 -0.00001 1.89951 A34 1.89602 0.00000 -0.00002 0.00002 -0.00000 1.89602 A35 1.88996 -0.00000 -0.00000 0.00000 0.00000 1.88996 A36 1.97860 -0.00000 -0.00002 0.00001 -0.00001 1.97860 A37 2.10674 0.00001 -0.00006 0.00002 -0.00004 2.10670 A38 2.19727 -0.00001 0.00007 -0.00003 0.00004 2.19731 A39 2.08115 0.00000 -0.00001 0.00002 0.00001 2.08115 A40 2.04038 0.00001 -0.00001 0.00001 -0.00000 2.04037 A41 2.16166 -0.00001 0.00002 -0.00002 -0.00000 2.16166 A42 2.13328 -0.00001 -0.00000 -0.00001 -0.00001 2.13327 A43 2.05819 -0.00001 0.00002 -0.00003 -0.00001 2.05818 A44 2.09169 0.00001 -0.00001 0.00004 0.00003 2.09171 A45 1.99832 -0.00000 -0.00003 0.00001 -0.00003 1.99829 A46 2.07623 -0.00000 -0.00001 -0.00001 -0.00002 2.07621 A47 2.20864 0.00000 0.00004 0.00001 0.00005 2.20868 A48 2.04662 -0.00000 -0.00001 -0.00000 -0.00001 2.04661 A49 2.11188 0.00000 -0.00002 0.00000 -0.00002 2.11186 A50 2.12468 0.00000 0.00003 0.00000 0.00003 2.12472 A51 2.06787 0.00000 0.00001 -0.00000 0.00000 2.06788 A52 2.12109 0.00000 -0.00001 0.00001 -0.00000 2.12109 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92979 -0.00001 0.00000 -0.00001 -0.00001 1.92978 A55 2.14364 0.00001 -0.00001 0.00003 0.00002 2.14366 A56 2.20974 -0.00000 0.00001 -0.00002 -0.00001 2.20973 A57 1.92731 -0.00001 0.00004 -0.00002 0.00002 1.92733 A58 2.10455 0.00001 -0.00005 0.00003 -0.00002 2.10453 A59 2.25132 -0.00000 0.00002 -0.00001 0.00001 2.25132 A60 2.06897 -0.00001 0.00002 -0.00001 0.00000 2.06897 A61 2.08477 -0.00000 -0.00001 -0.00000 -0.00001 2.08475 A62 2.12945 0.00001 -0.00001 0.00002 0.00001 2.12946 A63 2.12543 -0.00001 0.00003 -0.00000 0.00002 2.12545 A64 2.08810 0.00000 0.00000 -0.00000 -0.00000 2.08810 A65 2.06965 0.00000 -0.00003 0.00001 -0.00002 2.06963 A66 2.00373 -0.00001 -0.00001 -0.00002 -0.00003 2.00370 A67 2.12304 0.00001 0.00002 0.00001 0.00003 2.12307 A68 2.15641 0.00000 -0.00001 0.00001 -0.00001 2.15640 A69 2.11121 -0.00000 0.00001 0.00000 0.00001 2.11122 A70 2.10036 -0.00000 0.00004 -0.00001 0.00003 2.10039 A71 2.07159 0.00000 -0.00005 0.00001 -0.00004 2.07156 A72 2.11089 -0.00001 0.00003 -0.00002 0.00001 2.11090 A73 2.07430 0.00000 -0.00000 -0.00000 -0.00000 2.07429 A74 2.09800 0.00001 -0.00002 0.00002 -0.00000 2.09799 A75 2.09298 0.00001 0.00001 0.00001 0.00002 2.09300 A76 2.09857 -0.00000 -0.00002 0.00001 -0.00001 2.09856 A77 2.09163 -0.00001 0.00001 -0.00001 -0.00001 2.09162 A78 2.09318 0.00001 -0.00001 0.00002 0.00002 2.09319 A79 2.09884 -0.00000 0.00000 -0.00001 -0.00001 2.09883 A80 2.09117 -0.00000 0.00000 -0.00001 -0.00000 2.09117 A81 2.08845 -0.00001 -0.00001 -0.00002 -0.00003 2.08843 A82 2.09630 0.00001 0.00001 0.00001 0.00002 2.09632 A83 2.09843 0.00000 0.00000 0.00001 0.00001 2.09844 A84 3.14101 -0.00000 0.00007 -0.00008 -0.00000 3.14100 A85 3.14135 -0.00001 0.00016 -0.00026 -0.00009 3.14126 D1 0.00644 0.00000 -0.00009 0.00017 0.00008 0.00653 D2 3.11366 0.00000 -0.00007 0.00006 -0.00001 3.11366 D3 -0.00360 -0.00000 0.00013 -0.00014 -0.00001 -0.00361 D4 3.13460 -0.00000 0.00029 -0.00007 0.00022 3.13482 D5 -2.79372 0.00000 0.00023 0.00019 0.00042 -2.79330 D6 -0.71620 0.00001 0.00024 0.00025 0.00049 -0.71571 D7 1.40902 -0.00000 0.00026 0.00015 0.00041 1.40943 D8 3.12204 -0.00000 -0.00010 -0.00022 -0.00032 3.12172 D9 -0.00168 0.00000 -0.00004 0.00011 0.00008 -0.00161 D10 -0.99064 0.00000 -0.00030 0.00005 -0.00025 -0.99089 D11 1.09910 0.00000 -0.00030 -0.00001 -0.00032 1.09878 D12 -3.12711 0.00000 -0.00033 0.00004 -0.00029 -3.12740 D13 2.12878 -0.00001 -0.00038 -0.00036 -0.00074 2.12804 D14 -2.06466 -0.00001 -0.00039 -0.00043 -0.00081 -2.06547 D15 -0.00768 -0.00000 -0.00041 -0.00038 -0.00078 -0.00846 D16 -0.00316 0.00000 -0.00014 0.00015 0.00001 -0.00315 D17 -3.13884 0.00000 0.00003 -0.00003 -0.00000 -3.13884 D18 -3.12450 0.00001 -0.00006 0.00053 0.00046 -3.12403 D19 0.02301 0.00001 0.00010 0.00034 0.00045 0.02345 D20 -0.00739 -0.00000 0.00001 -0.00014 -0.00013 -0.00751 D21 -3.11250 -0.00000 -0.00000 -0.00003 -0.00003 -3.11253 D22 0.00461 -0.00000 0.00010 0.00003 0.00012 0.00473 D23 -3.13402 -0.00000 -0.00008 0.00004 -0.00004 -3.13406 D24 0.00607 -0.00001 0.00020 -0.00034 -0.00014 0.00593 D25 -3.14014 0.00000 -0.00006 0.00005 -0.00002 -3.14016 D26 0.00638 -0.00001 0.00024 -0.00033 -0.00009 0.00629 D27 -3.14140 -0.00000 0.00007 -0.00014 -0.00007 -3.14148 D28 -0.00792 0.00001 -0.00028 0.00043 0.00015 -0.00777 D29 3.13839 0.00000 -0.00001 0.00003 0.00002 3.13841 D30 -0.91920 -0.00000 0.00006 0.00000 0.00006 -0.91914 D31 1.25516 -0.00000 0.00008 -0.00000 0.00007 1.25524 D32 -2.98065 -0.00000 0.00008 -0.00001 0.00007 -2.98058 D33 -2.98696 0.00000 0.00001 0.00004 0.00005 -2.98692 D34 -0.81260 0.00000 0.00003 0.00003 0.00006 -0.81254 D35 1.23477 0.00000 0.00003 0.00003 0.00006 1.23482 D36 1.17514 0.00000 0.00004 -0.00002 0.00002 1.17516 D37 -2.93368 0.00000 0.00006 -0.00002 0.00004 -2.93365 D38 -0.88632 0.00000 0.00006 -0.00003 0.00003 -0.88628 D39 1.15155 -0.00000 -0.00016 -0.00001 -0.00017 1.15138 D40 -0.93472 0.00000 -0.00015 0.00007 -0.00008 -0.93480 D41 -3.03470 -0.00000 -0.00013 0.00001 -0.00012 -3.03482 D42 -3.08478 -0.00000 -0.00013 0.00001 -0.00012 -3.08490 D43 1.11214 -0.00000 -0.00012 0.00008 -0.00003 1.11210 D44 -0.98784 -0.00000 -0.00010 0.00003 -0.00007 -0.98791 D45 -0.97518 0.00000 -0.00017 0.00011 -0.00007 -0.97525 D46 -3.06145 0.00001 -0.00016 0.00018 0.00002 -3.06143 D47 1.12176 0.00000 -0.00014 0.00012 -0.00002 1.12174 D48 -3.09841 0.00000 -0.00016 0.00006 -0.00010 -3.09850 D49 0.04880 0.00000 -0.00016 0.00002 -0.00014 0.04866 D50 1.12798 0.00001 -0.00016 0.00005 -0.00011 1.12787 D51 -2.00800 0.00000 -0.00016 0.00000 -0.00016 -2.00815 D52 -0.98754 -0.00001 -0.00011 -0.00007 -0.00018 -0.98772 D53 2.15967 -0.00001 -0.00011 -0.00011 -0.00022 2.15944 D54 1.12733 0.00000 -0.00006 0.00013 0.00007 1.12740 D55 -0.97735 0.00000 -0.00006 0.00015 0.00009 -0.97726 D56 -3.06460 0.00000 -0.00007 0.00014 0.00007 -3.06453 D57 -1.08075 -0.00000 -0.00008 0.00011 0.00003 -1.08073 D58 3.09775 -0.00000 -0.00008 0.00013 0.00005 3.09779 D59 1.01050 -0.00000 -0.00009 0.00012 0.00003 1.01053 D60 -3.12144 0.00000 -0.00007 0.00016 0.00009 -3.12135 D61 1.05706 0.00000 -0.00008 0.00018 0.00010 1.05716 D62 -1.03018 0.00000 -0.00008 0.00017 0.00009 -1.03010 D63 1.96397 0.00001 0.00020 0.00012 0.00032 1.96430 D64 -1.21657 0.00000 0.00022 0.00000 0.00022 -1.21635 D65 -2.13049 -0.00000 0.00022 0.00010 0.00032 -2.13017 D66 0.97215 -0.00000 0.00024 -0.00002 0.00022 0.97237 D67 -0.07303 -0.00000 0.00021 0.00008 0.00029 -0.07275 D68 3.02961 -0.00000 0.00022 -0.00004 0.00018 3.02979 D69 -0.00038 -0.00000 0.00002 -0.00003 -0.00001 -0.00038 D70 -3.14107 -0.00000 0.00001 -0.00002 -0.00001 -3.14108 D71 3.13585 0.00000 0.00002 0.00002 0.00003 3.13588 D72 -0.00485 0.00000 0.00001 0.00002 0.00003 -0.00482 D73 3.14070 0.00000 -0.00001 0.00003 0.00002 3.14072 D74 0.00677 0.00000 -0.00003 0.00005 0.00002 0.00678 D75 0.00435 -0.00000 -0.00001 -0.00001 -0.00003 0.00433 D76 -3.12958 -0.00000 -0.00003 0.00001 -0.00002 -3.12960 D77 -3.13881 -0.00000 -0.00001 -0.00001 -0.00002 -3.13883 D78 0.00296 -0.00000 0.00000 -0.00001 -0.00001 0.00294 D79 0.00191 -0.00000 -0.00000 -0.00002 -0.00002 0.00189 D80 -3.13951 -0.00000 0.00001 -0.00002 -0.00001 -3.13952 D81 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D82 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14146 D83 3.13275 -0.00000 0.00002 -0.00002 0.00000 3.13275 D84 -0.00768 -0.00000 0.00002 -0.00002 0.00000 -0.00767 D85 0.00038 0.00000 -0.00016 0.00010 -0.00006 0.00032 D86 -3.13746 -0.00000 -0.00033 0.00002 -0.00031 -3.13777 D87 3.13874 0.00000 0.00004 0.00008 0.00012 3.13886 D88 0.00091 -0.00000 -0.00013 -0.00000 -0.00013 0.00077 D89 -3.06662 -0.00000 -0.00212 -0.00001 -0.00213 -3.06875 D90 0.07568 -0.00000 -0.00212 -0.00001 -0.00213 0.07355 D91 0.07833 -0.00000 -0.00232 0.00001 -0.00231 0.07602 D92 -3.06255 -0.00000 -0.00232 0.00001 -0.00232 -3.06487 D93 -3.14144 0.00000 -0.00000 0.00001 0.00000 -3.14143 D94 0.00178 -0.00000 -0.00001 0.00000 -0.00000 0.00177 D95 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00002 D96 -3.13999 -0.00000 -0.00002 0.00001 -0.00001 -3.14000 D97 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14105 D98 -0.00219 0.00000 0.00001 0.00000 0.00001 -0.00217 D99 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D100 3.13826 0.00000 0.00001 0.00001 0.00001 3.13827 D101 -3.13760 -0.00000 -0.00014 0.00000 -0.00013 -3.13773 D102 0.00965 -0.00000 -0.00030 0.00001 -0.00029 0.00936 D103 0.00330 -0.00000 -0.00013 0.00000 -0.00013 0.00317 D104 -3.13264 -0.00000 -0.00029 0.00001 -0.00029 -3.13292 D105 3.13833 0.00000 0.00011 -0.00000 0.00010 3.13843 D106 -0.00130 -0.00000 0.00010 -0.00000 0.00010 -0.00120 D107 -0.00258 0.00000 0.00011 -0.00000 0.00010 -0.00248 D108 3.14098 0.00000 0.00010 -0.00001 0.00009 3.14107 D109 -0.00182 0.00000 0.00007 -0.00000 0.00007 -0.00175 D110 -3.14065 0.00000 -0.00001 -0.00000 -0.00001 -3.14066 D111 3.13421 0.00000 0.00023 -0.00001 0.00022 3.13443 D112 -0.00462 0.00000 0.00015 -0.00001 0.00014 -0.00448 D113 0.00040 -0.00000 -0.00002 0.00001 -0.00001 0.00039 D114 -3.14018 -0.00000 -0.00004 0.00000 -0.00004 -3.14022 D115 3.14000 0.00000 -0.00001 0.00001 -0.00000 3.13999 D116 -0.00059 -0.00000 -0.00003 0.00000 -0.00003 -0.00061 D117 -0.00043 0.00000 0.00002 0.00000 0.00002 -0.00041 D118 -3.14113 0.00000 -0.00002 0.00001 -0.00001 -3.14115 D119 3.13841 0.00000 0.00010 0.00000 0.00010 3.13852 D120 -0.00229 0.00000 0.00006 0.00001 0.00007 -0.00222 D121 0.00113 -0.00000 -0.00004 -0.00001 -0.00005 0.00108 D122 -3.14135 -0.00000 -0.00000 -0.00001 -0.00001 -3.14136 D123 -3.14146 -0.00000 -0.00003 0.00000 -0.00003 -3.14149 D124 -0.00076 -0.00000 0.00001 -0.00000 0.00001 -0.00075 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.007320 0.000006 NO RMS Displacement 0.001149 0.000004 NO Predicted change in Energy=-3.483411D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759343 -1.788082 2.573743 2 9 0 -3.575251 -1.117851 1.751677 3 9 0 -7.052262 -1.123598 -1.406287 4 8 0 -0.882028 0.262025 -1.288360 5 7 0 -2.111826 2.063688 0.701920 6 7 0 1.548864 -1.025095 0.243857 7 7 0 -1.791600 2.766807 -0.420380 8 7 0 -3.438395 3.817062 0.722383 9 7 0 8.657409 1.019048 -1.649720 10 6 0 -1.570912 -0.221790 -0.151261 11 6 0 -0.894484 -1.581048 0.257821 12 6 0 -1.432527 0.809623 1.004808 13 6 0 -3.057686 -0.467988 -0.480321 14 6 0 -0.816636 -2.551693 -0.935011 15 6 0 0.477232 -1.408021 0.870705 16 6 0 -3.986607 -0.899814 0.471394 17 6 0 -3.548376 -0.270838 -1.777228 18 6 0 2.662421 -0.996533 1.066635 19 6 0 -5.327364 -1.127399 0.195248 20 6 0 -4.886524 -0.485671 -2.106862 21 6 0 -3.094465 2.706732 1.363039 22 6 0 2.421674 -1.378829 2.365104 23 6 0 -5.754329 -0.910529 -1.109319 24 6 0 3.956497 -0.572072 0.501944 25 6 0 -2.618112 3.803425 -0.360899 26 6 0 5.141572 -0.603180 1.259712 27 6 0 4.020370 -0.121191 -0.828749 28 6 0 6.349817 -0.195382 0.712499 29 6 0 5.224140 0.288519 -1.386901 30 6 0 6.400467 0.255163 -0.618879 31 6 0 7.645114 0.676389 -1.187808 32 1 0 -1.536890 -2.020734 1.025429 33 1 0 -0.372490 1.022514 1.156918 34 1 0 -1.858392 0.425014 1.930531 35 1 0 -0.164524 -2.148941 -1.710865 36 1 0 -1.808540 -2.721143 -1.360839 37 1 0 -0.415419 -3.514141 -0.606361 38 1 0 -1.063268 1.220900 -1.357103 39 1 0 -2.850620 0.052736 -2.539818 40 1 0 -6.007649 -1.460138 0.969427 41 1 0 -5.254132 -0.329662 -3.114425 42 1 0 -3.515069 2.340108 2.288621 43 1 0 3.110622 -1.439365 3.194406 44 1 0 -2.621364 4.570665 -1.122581 45 1 0 5.126583 -0.953277 2.286044 46 1 0 3.110654 -0.095922 -1.416259 47 1 0 7.256275 -0.225059 1.306972 48 1 0 5.260287 0.635384 -2.413824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462477 0.000000 3 F 8.792232 4.697061 0.000000 4 O 4.670426 4.289445 6.325002 0.000000 5 N 5.155915 3.655926 6.245897 2.952898 0.000000 6 N 2.575628 5.342161 8.758542 3.148589 4.811555 7 N 6.018230 4.794770 6.616784 2.802613 1.362527 8 N 7.243354 5.042970 6.480848 4.818338 2.198755 9 N 9.386003 12.875318 15.856984 9.576248 11.072394 10 C 3.912672 2.905422 5.695046 1.414791 2.498782 11 C 2.853332 3.103654 6.395056 2.405774 3.868235 12 C 3.743517 2.977286 6.413435 2.421061 1.458035 13 C 5.063563 2.381599 4.152574 2.432968 2.949869 14 C 3.921501 4.109033 6.414405 2.836573 5.065452 15 C 1.767589 4.157274 7.871396 3.049296 4.334106 16 C 5.266206 1.362306 3.601945 3.753000 3.514297 17 C 6.307886 3.629232 3.625191 2.762670 3.695925 18 C 2.553357 6.276349 10.025296 4.437690 5.682553 19 C 6.568237 2.343601 2.353763 4.888006 4.558446 20 C 7.448499 4.124004 2.363933 4.155114 4.699726 21 C 6.043260 3.874227 6.164800 4.231003 1.347651 22 C 1.724634 6.033864 10.200196 5.191788 5.930408 23 C 7.534120 3.602313 1.348414 5.014604 5.039283 24 C 3.999103 7.654211 11.186524 5.226111 6.619046 25 C 7.161304 5.440409 6.710445 4.051627 2.100618 26 C 4.725950 8.745852 12.492717 6.597349 7.748233 27 C 4.998977 8.083649 11.132904 4.938786 6.687337 28 C 6.103631 10.021866 13.600241 7.517462 8.758020 29 C 6.319287 9.447637 12.357367 6.107021 7.831399 30 C 6.796320 10.345030 13.546103 7.313207 8.801955 31 C 8.224155 11.736970 14.808800 8.537796 10.034617 32 H 2.779224 2.344685 6.094049 3.315638 4.137356 33 H 3.344830 3.897766 7.469617 2.611007 2.077584 34 H 3.487700 2.315173 6.364655 3.367657 2.063726 35 H 4.397910 4.968441 6.970297 2.550702 5.230655 36 H 4.790153 3.921679 5.481864 3.124576 5.219345 37 H 3.804262 4.613793 7.099455 3.865525 5.975079 38 H 5.275171 4.630803 6.431730 0.978271 2.459541 39 H 6.524488 4.506916 4.508043 2.342072 3.885692 40 H 6.962296 2.577913 2.616963 5.859645 5.259881 41 H 8.405006 5.207575 2.604101 4.774924 5.492421 42 H 5.949272 3.499916 6.177487 4.903685 2.136146 43 H 2.456693 6.847316 11.160210 6.239485 6.764454 44 H 8.094792 6.444414 7.220663 4.649424 3.142191 45 H 4.455609 8.719779 12.727395 7.096248 8.000381 46 H 4.930739 7.468701 10.214749 4.010736 6.035304 47 H 6.801314 10.877352 14.591209 8.555991 9.662597 48 H 7.141954 9.924312 12.478302 6.255726 8.129943 6 7 8 9 10 6 N 0.000000 7 N 5.096905 0.000000 8 N 6.967656 2.262935 0.000000 9 N 7.635153 10.665258 12.639787 0.000000 10 C 3.245677 3.008794 4.534652 10.411705 0.000000 11 C 2.505840 4.490948 5.985556 10.081561 1.572413 12 C 3.582448 2.447584 3.626011 10.435382 1.555461 13 C 4.696287 3.474258 4.466888 11.866854 1.542528 14 C 3.052184 5.431560 7.083898 10.149804 2.571312 15 C 1.299218 4.923789 6.531128 8.897106 2.578071 16 C 5.541562 4.365481 4.755255 12.963498 2.585150 17 C 5.534939 3.762258 4.792815 12.274415 2.560575 18 C 1.384842 6.017661 7.778764 6.883388 4.472650 19 C 6.877161 5.295797 5.319188 14.268322 3.879578 20 C 6.872487 4.795976 5.349318 13.634928 3.858405 21 C 6.061321 2.209446 1.327238 12.248736 3.631881 22 C 2.320908 6.534287 8.002264 7.794422 4.859174 23 C 7.428381 5.449831 5.573939 14.550377 4.346633 24 C 2.463440 6.711141 8.602181 5.409241 5.576883 25 C 6.406562 1.327116 1.358878 11.685512 4.164484 26 C 3.757329 7.889766 9.666597 4.843297 6.869770 27 C 2.841807 6.502791 8.576073 4.845232 5.633075 28 C 4.894608 8.737314 10.578700 3.518508 7.967729 29 C 4.229966 7.503112 9.588494 3.519954 6.925313 30 C 5.091308 8.570748 10.549375 2.596139 7.999314 31 C 6.489142 9.695894 11.677192 1.164268 9.317525 32 H 3.335271 5.007574 6.147148 10.969067 2.149874 33 H 2.952624 2.746689 4.171102 9.456019 2.166988 34 H 4.069040 3.318922 3.932177 11.124439 2.198831 35 H 2.831902 5.336413 7.227179 9.373707 2.850299 36 H 4.089474 5.567975 7.052968 11.117939 2.786811 37 H 3.282778 6.432634 8.040552 10.195813 3.518787 38 H 3.798790 1.948780 4.087242 9.727174 1.947591 39 H 5.316580 3.602738 5.015733 11.582778 2.723641 40 H 7.603724 6.129739 5.874601 15.101994 4.740685 41 H 7.618560 5.369835 5.934080 14.053304 4.728434 42 H 6.414754 3.238997 2.154153 12.861763 4.036842 43 H 3.363992 7.402050 8.753888 7.763774 5.881559 44 H 7.111293 2.106062 2.153915 11.836493 5.001453 45 H 4.120164 8.308130 9.927740 5.643318 7.164633 46 H 2.461409 5.763600 7.923085 5.662521 4.851095 47 H 5.860444 9.684991 11.447989 3.500429 8.946825 48 H 4.857481 7.631900 9.778851 3.503069 7.247014 11 12 13 14 15 11 C 0.000000 12 C 2.561794 0.000000 13 C 2.542282 2.545396 0.000000 14 C 1.539825 3.929462 3.093683 0.000000 15 C 1.512340 2.929695 3.899305 2.498538 0.000000 16 C 3.173470 3.119299 1.398259 3.841275 4.510386 17 C 3.591826 3.658407 1.400576 3.657053 4.950784 18 C 3.694241 4.476005 5.949123 4.304526 2.232210 19 C 4.456471 4.424612 2.458181 4.863411 5.850498 20 C 4.767384 4.826009 2.447568 4.712289 6.203749 21 C 4.944338 2.547428 3.671264 6.174186 5.470887 22 C 3.934265 4.636227 6.240951 4.770013 2.452537 23 C 5.092814 5.109445 2.804169 5.206209 6.557465 24 C 4.960812 5.586013 7.083393 5.363445 3.597233 25 C 5.687376 3.497659 4.295632 6.630418 6.185239 26 C 6.196288 6.729025 8.382949 6.641819 4.749228 27 C 5.240955 5.827730 7.095107 5.414356 4.134961 28 C 7.389634 7.852411 9.486740 7.721692 5.998564 29 C 6.605903 7.092464 8.365575 6.690440 5.523420 30 C 7.573413 8.018702 9.486770 7.750158 6.330067 31 C 8.950453 9.339640 10.787032 9.060112 7.743434 32 H 1.093267 2.832356 2.644074 2.154997 2.110934 33 H 2.803460 1.091851 3.480292 4.165140 2.590647 34 H 2.784127 1.089150 2.836895 4.261148 3.152522 35 H 2.175102 4.211391 3.565141 1.090600 2.761397 36 H 2.180682 4.266613 2.722569 1.092665 3.453814 37 H 2.170983 4.724967 4.034416 1.093294 2.722920 38 H 3.238422 2.425722 2.756591 3.804136 3.774586 39 H 3.784507 3.892074 2.134374 3.673628 4.983981 40 H 5.163861 5.107329 3.433426 5.636045 6.485842 41 H 5.651950 5.733299 3.432493 5.420207 7.063473 42 H 5.134888 2.885748 3.970094 6.450044 5.656627 43 H 4.968348 5.522000 7.245358 5.806265 3.512166 44 H 6.536910 4.481580 5.098127 7.349844 7.022761 45 H 6.384437 6.911679 8.652777 6.946365 4.881234 46 H 4.587949 5.227052 6.250027 4.656825 3.726489 47 H 8.329124 8.755407 10.470493 8.695493 6.895299 48 H 7.066220 7.517391 8.610722 7.019497 6.151524 16 17 18 19 20 16 C 0.000000 17 C 2.375702 0.000000 18 C 6.676319 6.869366 0.000000 19 C 1.387689 2.790905 8.038227 0.000000 20 C 2.762022 1.394794 8.204793 2.430198 0.000000 21 C 3.820749 4.351234 6.851552 4.588042 5.044118 22 C 6.699377 7.350379 1.374821 8.051030 8.614288 23 C 2.371415 2.391973 8.693897 1.389685 1.388770 24 C 7.949921 7.849108 1.474339 9.305511 9.220214 25 C 4.968495 4.412595 7.277464 5.653526 5.156590 26 C 9.166956 9.211333 2.517577 10.535963 10.578768 27 C 8.149129 7.629412 2.490528 9.457333 9.005507 28 C 10.363204 10.206795 3.790005 11.725730 11.588287 29 C 9.471180 8.798994 3.772745 10.763004 10.165788 30 C 10.507805 10.029852 4.287270 11.837073 11.408728 31 C 11.854716 11.248950 5.719127 13.170105 12.618913 32 H 2.750369 3.868217 4.322603 3.981827 4.836084 33 H 4.150558 4.513117 3.646284 5.486138 5.770908 34 H 2.900612 4.133731 4.817143 4.177913 5.128301 35 H 4.575029 3.870676 4.127247 5.597475 5.022008 36 H 3.379096 3.033876 5.371816 4.164558 3.876579 37 H 4.555178 4.658902 4.313974 5.519630 5.604811 38 H 4.048054 2.928746 4.967119 5.109483 4.253447 39 H 3.356369 1.083101 6.670913 3.873959 2.149939 40 H 2.155601 3.873832 8.683001 1.082986 3.416147 41 H 3.845750 2.168215 8.977627 3.405243 1.083817 42 H 3.744564 4.832109 7.126556 4.437367 5.402424 43 H 7.620798 8.391952 2.219097 8.960573 9.641955 44 H 5.859247 4.972732 7.981525 6.444147 5.627280 45 H 9.292257 9.603688 2.749714 10.662399 10.944340 46 H 7.387868 6.671101 2.678950 8.652228 8.036398 47 H 11.294063 11.236319 4.664379 12.664837 12.616249 48 H 9.807464 8.878009 4.639575 11.045950 10.213166 21 22 23 24 25 21 C 0.000000 22 C 6.937127 0.000000 23 C 5.125623 8.895951 0.000000 24 C 7.823561 2.545173 9.849409 0.000000 25 C 2.098002 7.725691 5.711160 7.944493 0.000000 26 C 8.876852 3.036670 11.154704 1.406976 9.069579 27 C 7.963790 3.786579 9.810530 1.406456 7.725991 28 C 9.901511 4.422890 12.261354 2.431914 9.877570 29 C 9.088956 4.971057 11.047242 2.432133 8.654951 30 C 10.004595 5.234967 12.220410 2.813103 9.694921 31 C 11.223531 6.643149 13.493314 4.244974 10.760852 32 H 4.988883 4.228120 4.855563 5.705257 6.083731 33 H 3.207526 3.877308 6.151152 4.659595 3.883304 34 H 2.656343 4.664941 5.118856 6.070254 4.152287 35 H 6.450659 4.888253 5.756860 4.936178 6.578234 36 H 6.207652 5.794754 4.348659 6.428385 6.650208 37 H 7.053729 4.630147 5.961184 5.384958 7.645841 38 H 3.705756 5.723482 5.158531 5.645250 3.174806 39 H 4.726039 7.341983 3.377238 7.481948 4.343893 40 H 5.099449 8.544473 2.165046 10.014561 6.400299 41 H 5.825078 9.489152 2.146638 9.898110 5.622536 42 H 1.080751 7.005802 5.208351 8.215674 3.156863 43 H 7.684213 1.079840 9.868590 2.952465 8.540810 44 H 3.142671 8.543575 6.313408 8.506179 1.081123 45 H 9.046172 2.739320 11.398445 2.167356 9.466405 46 H 7.354106 4.052068 8.907622 2.149808 7.009811 47 H 10.758083 5.081751 13.250816 3.414238 10.794165 48 H 9.399843 5.912101 11.198810 3.414604 8.736141 26 27 28 29 30 26 C 0.000000 27 C 2.418901 0.000000 28 C 1.387659 2.794150 0.000000 29 C 2.794013 1.388690 2.430800 0.000000 30 C 2.418817 2.418791 1.406458 1.405245 0.000000 31 C 3.727650 3.728784 2.459461 2.459917 1.431872 32 H 6.831266 6.158683 8.101233 7.540790 8.419328 33 H 5.749638 4.954609 6.846181 6.191287 7.043808 34 H 7.106806 6.517040 8.321249 7.822165 8.645062 35 H 6.274421 4.733205 7.219814 5.923164 7.076104 36 H 7.723802 6.404613 8.788458 7.649663 8.763373 37 H 6.544928 5.589078 7.649965 6.846467 7.788717 38 H 6.976749 5.284292 7.825786 6.356235 7.562074 39 H 8.873657 7.082972 9.761514 8.160059 9.450587 40 H 11.185874 10.275572 12.424676 11.608755 12.626414 41 H 11.281780 9.554274 12.219452 10.637701 11.933124 42 H 9.201034 8.518147 10.306737 9.700116 10.541271 43 H 2.926944 4.330242 4.266115 5.333002 5.313722 44 H 9.628457 8.137105 10.323023 8.941956 10.013526 45 H 1.084504 3.408521 2.132311 3.878415 3.394361 46 H 3.397464 1.083230 3.877328 2.148367 3.403225 47 H 2.148762 3.878553 1.084410 3.413251 2.161463 48 H 3.878532 2.149945 3.413378 1.084525 2.160187 31 32 33 34 35 31 C 0.000000 32 H 9.822529 0.000000 33 H 8.360593 3.261055 0.000000 34 H 10.005192 2.627596 1.778592 0.000000 35 H 8.321449 3.063843 4.280836 4.770137 0.000000 36 H 10.047126 2.501728 4.734587 4.553451 1.775591 37 H 9.103341 2.480061 4.867468 4.902545 1.773880 38 H 8.727030 4.050799 2.614733 3.474794 3.505527 39 H 10.600816 4.328528 4.554937 4.594249 3.570666 40 H 13.986292 4.506118 6.160660 4.657666 6.465333 41 H 13.081076 5.815153 6.625947 6.127982 5.584252 42 H 11.806913 4.952352 3.590627 2.557418 6.882848 43 H 6.651453 5.161571 4.726973 5.455675 5.940686 44 H 10.980447 7.016878 4.779427 5.204809 7.178805 45 H 4.589821 6.865165 5.951343 7.128531 6.738004 46 H 4.605429 5.591638 4.472632 6.013635 3.876657 47 H 2.680994 8.979057 7.731560 9.159071 8.238744 48 H 2.681827 8.067530 6.680438 8.342258 6.138012 36 37 38 39 40 36 H 0.000000 37 H 1.771685 0.000000 38 H 4.011877 4.837762 0.000000 39 H 3.189095 4.731920 2.440912 0.000000 40 H 4.965158 6.162392 6.086676 4.956856 0.000000 41 H 4.546026 6.312245 4.801642 2.500655 4.303907 42 H 6.468931 7.229176 4.533791 5.383993 4.732346 43 H 6.825787 5.584218 6.724180 8.405003 9.385832 44 H 7.340839 8.396235 3.701835 4.740548 7.225926 45 H 8.032499 6.755577 7.504254 9.377461 11.223258 46 H 5.576140 4.977284 4.377116 6.068053 9.523447 47 H 9.773358 8.563515 8.854540 10.817776 13.325579 48 H 7.895782 7.259416 6.437921 8.132783 11.950062 41 42 43 44 45 41 H 0.000000 42 H 6.272553 0.000000 43 H 10.535744 7.681448 0.000000 44 H 5.908647 4.172576 9.360155 0.000000 45 H 11.718072 9.247948 2.263957 10.107589 0.000000 46 H 8.538621 7.972489 4.802402 7.397250 4.301869 47 H 13.269136 11.116005 4.714168 11.245864 2.454480 48 H 10.581832 10.100789 6.354360 8.903604 4.962911 46 47 48 46 H 0.000000 47 H 4.961737 0.000000 48 H 2.480094 4.309136 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691550 0.0622143 0.0589931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2021642548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.000023 -0.000107 0.000011 Rot= 1.000000 -0.000042 -0.000005 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3165 597. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967689 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 -0.000016535 0.000008784 -0.000042542 2 9 0.000001371 0.000002229 -0.000004570 3 9 -0.000004270 -0.000000766 0.000001861 4 8 0.000022047 -0.000009721 -0.000011102 5 7 -0.000000390 0.000015960 0.000041314 6 7 0.000016001 0.000010104 0.000012339 7 7 0.000012830 0.000013806 -0.000022049 8 7 0.000026673 -0.000015657 -0.000007732 9 7 -0.000019365 -0.000002308 0.000011450 10 6 -0.000015073 -0.000022864 0.000029630 11 6 -0.000004822 0.000019099 -0.000017440 12 6 0.000002319 -0.000006008 -0.000014545 13 6 -0.000001558 0.000009736 -0.000059213 14 6 0.000003459 -0.000009953 -0.000020193 15 6 0.000001257 -0.000021587 0.000053023 16 6 -0.000016318 -0.000014074 0.000036051 17 6 0.000007887 0.000004436 0.000013093 18 6 -0.000025125 -0.000006697 -0.000015431 19 6 0.000007073 0.000000513 0.000007091 20 6 -0.000024959 -0.000007286 0.000011613 21 6 -0.000008853 -0.000016124 -0.000013027 22 6 0.000016971 -0.000003171 0.000013162 23 6 0.000019054 0.000009781 -0.000021447 24 6 0.000016926 -0.000000460 0.000000282 25 6 -0.000027815 0.000003787 0.000022681 26 6 0.000012016 0.000007239 -0.000011441 27 6 -0.000004563 0.000007187 -0.000020275 28 6 -0.000027848 -0.000008145 0.000007012 29 6 0.000003771 -0.000004997 0.000022621 30 6 0.000000462 0.000006401 -0.000009898 31 6 0.000021956 0.000006855 -0.000016573 32 1 0.000006686 -0.000002980 0.000004652 33 1 0.000002259 -0.000000439 -0.000000393 34 1 -0.000008524 -0.000001847 0.000002243 35 1 -0.000002647 0.000005173 0.000005398 36 1 0.000000113 0.000001018 -0.000002374 37 1 -0.000002539 0.000000315 -0.000002823 38 1 -0.000002009 0.000014493 0.000000100 39 1 0.000006186 0.000000595 0.000006135 40 1 -0.000001219 -0.000002910 -0.000001234 41 1 -0.000001920 0.000002225 0.000000615 42 1 -0.000001644 0.000005743 0.000009536 43 1 0.000006865 -0.000000339 -0.000004151 44 1 0.000000735 0.000000807 0.000003015 45 1 -0.000002510 -0.000004016 0.000006401 46 1 0.000001192 0.000001011 0.000002366 47 1 0.000005589 0.000000209 0.000001223 48 1 -0.000001193 0.000004841 -0.000006458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059213 RMS 0.000014236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034720 RMS 0.000006964 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= -4.54D-08 DEPred=-3.48D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.94D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00245 0.00319 0.00393 0.00636 Eigenvalues --- 0.00721 0.00959 0.01209 0.01434 0.01483 Eigenvalues --- 0.01625 0.01739 0.01834 0.01915 0.01998 Eigenvalues --- 0.02017 0.02081 0.02087 0.02109 0.02117 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02243 Eigenvalues --- 0.02383 0.02416 0.02447 0.02883 0.03202 Eigenvalues --- 0.03763 0.04817 0.05018 0.05231 0.05518 Eigenvalues --- 0.05623 0.05675 0.05818 0.06158 0.06648 Eigenvalues --- 0.07220 0.08159 0.08270 0.09396 0.12865 Eigenvalues --- 0.14705 0.15973 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16022 Eigenvalues --- 0.16039 0.16086 0.16155 0.16342 0.17165 Eigenvalues --- 0.17938 0.19123 0.19715 0.21948 0.22332 Eigenvalues --- 0.22645 0.23239 0.23492 0.23775 0.24169 Eigenvalues --- 0.24370 0.24797 0.24877 0.25002 0.25040 Eigenvalues --- 0.25076 0.25345 0.25646 0.25780 0.26244 Eigenvalues --- 0.26815 0.27461 0.27664 0.28586 0.30453 Eigenvalues --- 0.31267 0.32243 0.33117 0.33816 0.34430 Eigenvalues --- 0.34525 0.34597 0.34690 0.34815 0.35103 Eigenvalues --- 0.35347 0.35436 0.35449 0.35532 0.35570 Eigenvalues --- 0.35620 0.35641 0.35882 0.35957 0.36127 Eigenvalues --- 0.36571 0.40551 0.40749 0.41134 0.41873 Eigenvalues --- 0.42428 0.42500 0.43518 0.44879 0.45560 Eigenvalues --- 0.46043 0.46169 0.46707 0.46970 0.47070 Eigenvalues --- 0.47516 0.47830 0.48654 0.50206 0.51263 Eigenvalues --- 0.51944 0.53687 0.54428 0.58624 0.60770 Eigenvalues --- 0.62930 0.66274 1.26200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.12171002D-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: 1.82489 -0.90416 0.07927 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00089506 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34026 -0.00003 0.00001 -0.00008 -0.00007 3.34019 R2 3.25909 0.00002 -0.00000 0.00002 0.00002 3.25911 R3 2.57439 -0.00000 0.00001 -0.00001 -0.00001 2.57438 R4 2.54813 0.00000 0.00001 0.00001 0.00002 2.54815 R5 2.67357 0.00002 0.00000 0.00004 0.00004 2.67361 R6 1.84866 0.00001 -0.00000 0.00001 0.00001 1.84867 R7 2.57480 0.00003 0.00002 0.00003 0.00005 2.57486 R8 2.75529 0.00001 -0.00001 0.00002 0.00001 2.75529 R9 2.54669 -0.00001 -0.00001 -0.00001 -0.00002 2.54667 R10 2.45517 0.00001 -0.00002 0.00002 -0.00000 2.45516 R11 2.61697 -0.00002 0.00000 -0.00002 -0.00002 2.61695 R12 2.50789 0.00000 0.00000 0.00000 0.00000 2.50789 R13 2.50812 -0.00001 0.00000 -0.00000 -0.00000 2.50811 R14 2.56791 -0.00002 -0.00001 -0.00002 -0.00003 2.56788 R15 2.20015 -0.00002 -0.00001 -0.00001 -0.00001 2.20013 R16 2.97143 -0.00001 0.00001 -0.00004 -0.00003 2.97140 R17 2.93939 0.00000 -0.00001 0.00002 0.00000 2.93940 R18 2.91496 0.00001 -0.00002 0.00002 0.00000 2.91496 R19 2.90985 0.00001 0.00000 0.00002 0.00002 2.90987 R20 2.85791 0.00001 0.00001 0.00002 0.00002 2.85793 R21 2.06597 0.00000 0.00000 0.00001 0.00001 2.06599 R22 2.06330 0.00000 -0.00000 0.00000 -0.00000 2.06330 R23 2.05820 0.00000 0.00001 0.00000 0.00001 2.05821 R24 2.64233 0.00003 -0.00000 0.00003 0.00003 2.64235 R25 2.64670 -0.00002 -0.00000 -0.00002 -0.00003 2.64668 R26 2.06093 -0.00001 -0.00000 -0.00001 -0.00001 2.06092 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06603 -0.00000 0.00000 -0.00000 0.00000 2.06603 R29 2.62235 -0.00001 0.00001 -0.00001 0.00000 2.62235 R30 2.63578 0.00001 -0.00000 0.00002 0.00002 2.63580 R31 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R32 2.59803 0.00000 0.00000 0.00001 0.00001 2.59804 R33 2.78610 0.00001 -0.00000 0.00001 0.00001 2.78611 R34 2.62612 0.00001 -0.00001 0.00001 -0.00000 2.62612 R35 2.04655 0.00000 -0.00000 0.00000 -0.00000 2.04655 R36 2.62440 -0.00002 0.00000 -0.00002 -0.00002 2.62437 R37 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04811 R38 2.04232 0.00000 0.00000 0.00000 0.00001 2.04233 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65880 -0.00001 0.00000 -0.00000 -0.00000 2.65880 R41 2.65782 0.00001 -0.00000 0.00000 -0.00000 2.65781 R42 2.04303 0.00000 0.00000 0.00000 0.00001 2.04303 R43 2.62229 -0.00002 -0.00001 -0.00001 -0.00002 2.62228 R44 2.04942 0.00001 0.00001 0.00001 0.00001 2.04943 R45 2.62424 -0.00000 0.00000 0.00000 0.00000 2.62425 R46 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 R47 2.65782 0.00001 -0.00001 0.00001 0.00000 2.65782 R48 2.04924 0.00001 0.00000 0.00000 0.00001 2.04925 R49 2.65553 -0.00001 -0.00001 -0.00001 -0.00002 2.65551 R50 2.04945 0.00001 0.00000 0.00001 0.00001 2.04946 R51 2.70585 0.00000 0.00001 0.00000 0.00001 2.70586 A1 1.55705 0.00001 -0.00000 0.00002 0.00002 1.55707 A2 1.87702 0.00000 0.00005 -0.00001 0.00004 1.87706 A3 2.10072 0.00001 -0.00004 0.00002 -0.00002 2.10070 A4 1.90627 -0.00000 -0.00001 0.00000 -0.00000 1.90626 A5 2.27603 -0.00001 0.00004 -0.00003 0.00001 2.27604 A6 1.96348 0.00001 0.00002 0.00000 0.00002 1.96350 A7 1.79240 -0.00001 0.00001 -0.00001 0.00000 1.79240 A8 1.79259 0.00002 0.00002 0.00002 0.00004 1.79264 A9 1.87051 -0.00001 0.00002 -0.00005 -0.00002 1.87049 A10 1.90422 0.00000 -0.00003 0.00002 -0.00001 1.90421 A11 1.93098 0.00001 -0.00005 0.00008 0.00003 1.93101 A12 1.91938 0.00000 0.00005 -0.00005 -0.00000 1.91938 A13 1.90939 0.00000 0.00002 -0.00000 0.00002 1.90941 A14 1.92851 -0.00001 -0.00002 0.00000 -0.00001 1.92850 A15 1.94456 -0.00001 -0.00002 0.00000 -0.00002 1.94454 A16 1.97873 0.00000 0.00004 -0.00002 0.00002 1.97875 A17 1.85204 0.00000 0.00003 0.00001 0.00003 1.85207 A18 1.91792 0.00001 -0.00000 0.00002 0.00002 1.91794 A19 1.89663 0.00000 -0.00001 0.00001 0.00001 1.89663 A20 1.86966 -0.00001 -0.00003 -0.00002 -0.00005 1.86961 A21 1.95463 0.00002 -0.00003 0.00009 0.00005 1.95469 A22 1.88974 -0.00000 -0.00003 0.00001 -0.00002 1.88971 A23 1.87352 -0.00001 0.00003 -0.00005 -0.00002 1.87350 A24 1.89569 -0.00000 -0.00001 0.00000 -0.00001 1.89568 A25 1.94203 -0.00001 0.00002 -0.00005 -0.00003 1.94201 A26 1.90716 0.00001 0.00002 -0.00000 0.00002 1.90718 A27 2.14650 -0.00003 -0.00001 -0.00007 -0.00008 2.14642 A28 2.10919 0.00002 -0.00001 0.00006 0.00005 2.10924 A29 2.02749 0.00001 0.00001 0.00001 0.00002 2.02752 A30 1.92680 -0.00001 -0.00002 -0.00003 -0.00005 1.92675 A31 1.93238 0.00000 0.00000 -0.00000 0.00000 1.93238 A32 1.91836 0.00000 0.00002 0.00000 0.00002 1.91838 A33 1.89951 0.00000 -0.00000 0.00001 0.00000 1.89951 A34 1.89602 0.00000 0.00000 0.00002 0.00002 1.89604 A35 1.88996 -0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97860 -0.00000 -0.00001 -0.00000 -0.00001 1.97859 A37 2.10670 0.00001 -0.00003 0.00004 0.00001 2.10671 A38 2.19731 -0.00001 0.00003 -0.00003 0.00000 2.19732 A39 2.08115 0.00000 0.00001 -0.00002 -0.00001 2.08114 A40 2.04037 0.00001 -0.00000 0.00003 0.00003 2.04040 A41 2.16166 -0.00001 -0.00001 -0.00001 -0.00002 2.16164 A42 2.13327 -0.00000 -0.00001 -0.00001 -0.00002 2.13325 A43 2.05818 -0.00001 -0.00001 -0.00002 -0.00003 2.05815 A44 2.09171 0.00001 0.00002 0.00003 0.00005 2.09176 A45 1.99829 0.00000 -0.00002 0.00001 -0.00001 1.99828 A46 2.07621 0.00000 -0.00002 0.00001 -0.00001 2.07619 A47 2.20868 -0.00000 0.00004 -0.00001 0.00002 2.20871 A48 2.04661 -0.00000 -0.00001 -0.00000 -0.00001 2.04660 A49 2.11186 0.00000 -0.00002 0.00001 -0.00000 2.11186 A50 2.12472 -0.00000 0.00002 -0.00001 0.00001 2.12473 A51 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A52 2.12109 0.00000 0.00000 0.00001 0.00001 2.12110 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92978 -0.00000 -0.00001 -0.00001 -0.00002 1.92976 A55 2.14366 0.00001 0.00002 0.00003 0.00005 2.14371 A56 2.20973 -0.00001 -0.00001 -0.00002 -0.00003 2.20970 A57 1.92733 -0.00001 0.00001 -0.00003 -0.00002 1.92731 A58 2.10453 0.00001 -0.00001 0.00003 0.00002 2.10455 A59 2.25132 -0.00000 0.00000 -0.00000 0.00000 2.25132 A60 2.06897 -0.00001 0.00000 -0.00002 -0.00002 2.06896 A61 2.08475 0.00000 -0.00001 0.00000 -0.00001 2.08475 A62 2.12946 0.00001 0.00001 0.00001 0.00002 2.12948 A63 2.12545 -0.00001 0.00002 -0.00001 0.00001 2.12546 A64 2.08810 0.00000 -0.00000 0.00000 0.00000 2.08810 A65 2.06963 0.00000 -0.00002 0.00001 -0.00001 2.06962 A66 2.00370 0.00000 -0.00002 -0.00000 -0.00002 2.00368 A67 2.12307 -0.00000 0.00002 -0.00001 0.00001 2.12308 A68 2.15640 0.00000 -0.00000 0.00001 0.00001 2.15641 A69 2.11122 -0.00000 0.00001 -0.00000 0.00001 2.11123 A70 2.10039 -0.00000 0.00002 -0.00001 0.00001 2.10040 A71 2.07156 0.00000 -0.00003 0.00001 -0.00001 2.07154 A72 2.11090 -0.00001 0.00000 -0.00001 -0.00001 2.11089 A73 2.07429 0.00000 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0.00189 -0.00000 -0.00002 0.00001 -0.00000 0.00189 D80 -3.13952 -0.00000 -0.00001 0.00001 -0.00000 -3.13953 D81 -0.00104 0.00000 0.00000 0.00001 0.00001 -0.00102 D82 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D83 3.13275 -0.00000 -0.00000 -0.00000 -0.00000 3.13275 D84 -0.00767 -0.00000 0.00000 -0.00002 -0.00002 -0.00769 D85 0.00032 0.00000 -0.00003 -0.00002 -0.00005 0.00027 D86 -3.13777 0.00000 -0.00022 0.00007 -0.00016 -3.13792 D87 3.13886 -0.00000 0.00009 -0.00008 0.00002 3.13888 D88 0.00077 -0.00000 -0.00010 0.00001 -0.00009 0.00068 D89 -3.06875 -0.00000 -0.00155 0.00002 -0.00153 -3.07028 D90 0.07355 -0.00000 -0.00155 0.00005 -0.00150 0.07204 D91 0.07602 -0.00000 -0.00168 0.00008 -0.00160 0.07442 D92 -3.06487 -0.00000 -0.00168 0.00011 -0.00157 -3.06644 D93 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D94 0.00177 -0.00000 -0.00000 -0.00000 -0.00001 0.00177 D95 -0.00002 0.00000 -0.00000 0.00002 0.00001 -0.00001 D96 -3.14000 -0.00000 -0.00001 0.00000 -0.00001 -3.14001 D97 3.14105 -0.00000 0.00000 -0.00002 -0.00002 3.14103 D98 -0.00217 0.00000 0.00001 -0.00001 0.00000 -0.00217 D99 -0.00170 0.00000 0.00000 -0.00001 -0.00000 -0.00170 D100 3.13827 0.00000 0.00001 0.00001 0.00002 3.13828 D101 -3.13773 0.00000 -0.00010 0.00002 -0.00008 -3.13781 D102 0.00936 -0.00000 -0.00021 0.00002 -0.00019 0.00918 D103 0.00317 -0.00000 -0.00009 -0.00001 -0.00011 0.00306 D104 -3.13292 -0.00000 -0.00021 -0.00001 -0.00022 -3.13314 D105 3.13843 -0.00000 0.00008 -0.00002 0.00006 3.13849 D106 -0.00120 -0.00000 0.00007 -0.00002 0.00005 -0.00115 D107 -0.00248 0.00000 0.00007 0.00002 0.00009 -0.00239 D108 3.14107 0.00000 0.00007 0.00001 0.00008 3.14115 D109 -0.00175 0.00000 0.00005 0.00000 0.00005 -0.00170 D110 -3.14066 0.00000 -0.00001 0.00000 -0.00001 -3.14067 D111 3.13443 0.00000 0.00016 -0.00000 0.00016 3.13459 D112 -0.00448 0.00000 0.00010 -0.00000 0.00010 -0.00438 D113 0.00039 -0.00000 -0.00001 -0.00001 -0.00002 0.00037 D114 -3.14022 -0.00000 -0.00003 -0.00000 -0.00003 -3.14025 D115 3.13999 0.00000 -0.00000 -0.00000 -0.00001 3.13999 D116 -0.00061 0.00000 -0.00002 0.00000 -0.00002 -0.00063 D117 -0.00041 0.00000 0.00002 0.00000 0.00002 -0.00039 D118 -3.14115 -0.00000 -0.00001 -0.00001 -0.00002 -3.14116 D119 3.13852 0.00000 0.00008 0.00001 0.00008 3.13860 D120 -0.00222 0.00000 0.00005 -0.00001 0.00004 -0.00218 D121 0.00108 -0.00000 -0.00004 -0.00000 -0.00004 0.00104 D122 -3.14136 0.00000 -0.00001 0.00001 -0.00000 -3.14136 D123 -3.14149 -0.00000 -0.00002 -0.00001 -0.00003 -3.14152 D124 -0.00075 -0.00000 0.00001 0.00001 0.00001 -0.00074 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005356 0.000006 NO RMS Displacement 0.000895 0.000004 NO Predicted change in Energy=-2.556396D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759204 -1.788851 2.573290 2 9 0 -3.574764 -1.118136 1.751721 3 9 0 -7.052625 -1.123008 -1.405328 4 8 0 -0.882120 0.261927 -1.288673 5 7 0 -2.111332 2.063630 0.701963 6 7 0 1.548802 -1.025112 0.243722 7 7 0 -1.790834 2.766987 -0.420146 8 7 0 -3.438237 3.816721 0.722163 9 7 0 8.657368 1.019482 -1.649280 10 6 0 -1.570899 -0.221913 -0.151494 11 6 0 -0.894520 -1.581242 0.257366 12 6 0 -1.432233 0.809400 1.004632 13 6 0 -3.057756 -0.467940 -0.480312 14 6 0 -0.816651 -2.551657 -0.935667 15 6 0 0.477176 -1.408373 0.870371 16 6 0 -3.986458 -0.899872 0.471589 17 6 0 -3.548758 -0.270476 -1.777037 18 6 0 2.662324 -0.996747 1.066536 19 6 0 -5.327308 -1.127286 0.195748 20 6 0 -4.887021 -0.485140 -2.106354 21 6 0 -3.094361 2.706357 1.362787 22 6 0 2.421550 -1.379497 2.364872 23 6 0 -5.754581 -0.910122 -1.108667 24 6 0 3.956402 -0.572077 0.501989 25 6 0 -2.617603 3.803413 -0.360838 26 6 0 5.141150 -0.601636 1.260325 27 6 0 4.020603 -0.122537 -0.829141 28 6 0 6.349398 -0.193754 0.713207 29 6 0 5.224396 0.287263 -1.387183 30 6 0 6.400410 0.255382 -0.618633 31 6 0 7.645074 0.676714 -1.187465 32 1 0 -1.536938 -2.021080 1.024885 33 1 0 -0.372144 1.022100 1.156649 34 1 0 -1.858086 0.424776 1.930362 35 1 0 -0.164406 -2.148780 -1.711335 36 1 0 -1.808526 -2.720891 -1.361655 37 1 0 -0.415586 -3.514229 -0.607189 38 1 0 -1.063039 1.220883 -1.357199 39 1 0 -2.851141 0.053190 -2.539715 40 1 0 -6.007418 -1.460118 0.970042 41 1 0 -5.254897 -0.328892 -3.113781 42 1 0 -3.515208 2.339600 2.288211 43 1 0 3.110495 -1.440389 3.194149 44 1 0 -2.620722 4.570784 -1.122392 45 1 0 5.125892 -0.950487 2.287085 46 1 0 3.111130 -0.098391 -1.417071 47 1 0 7.255603 -0.222225 1.308132 48 1 0 5.260792 0.633060 -2.414463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461851 0.000000 3 F 8.791896 4.697074 0.000000 4 O 4.670588 4.289394 6.325092 0.000000 5 N 5.155914 3.656127 6.245936 2.952919 0.000000 6 N 2.575588 5.341690 8.758625 3.148664 4.811122 7 N 6.018224 4.795164 6.617333 2.802754 1.362556 8 N 7.243453 5.042959 6.480042 4.818066 2.198730 9 N 9.386045 12.874831 15.857291 9.576313 11.071743 10 C 3.912688 2.905326 5.695032 1.414812 2.498833 11 C 2.853316 3.103430 6.395060 2.405756 3.868254 12 C 3.743527 2.977243 6.413340 2.421074 1.458039 13 C 5.063445 2.381601 4.152559 2.433012 2.949973 14 C 3.921476 4.109042 6.414748 2.836398 5.065462 15 C 1.767551 4.156830 7.871350 3.049436 4.333998 16 C 5.265808 1.362302 3.601943 3.753027 3.514472 17 C 6.307880 3.629233 3.625198 2.762772 3.695901 18 C 2.553351 6.275786 10.025283 4.437832 5.682131 19 C 6.567800 2.343617 2.353760 4.888058 4.558585 20 C 7.448395 4.124008 2.363928 4.155231 4.699715 21 C 6.043358 3.874120 6.163956 4.230779 1.347640 22 C 1.724646 6.033246 10.200010 5.192003 5.930212 23 C 7.533815 3.602317 1.348424 5.014676 5.039330 24 C 3.999113 7.653657 11.186602 5.226215 6.618484 25 C 7.161379 5.440653 6.710440 4.051531 2.100643 26 C 4.725972 8.745022 12.492625 6.597190 7.746864 27 C 4.998986 8.083419 11.133252 4.939197 6.687617 28 C 6.103648 10.021077 13.600218 7.517315 8.756704 29 C 6.319299 9.447385 12.357769 6.107363 7.831534 30 C 6.796357 10.344527 13.546328 7.313292 8.801334 31 C 8.224202 11.736484 14.809079 8.537876 10.033989 32 H 2.779165 2.344426 6.093872 3.315638 4.137519 33 H 3.344886 3.897627 7.469541 2.611041 2.077571 34 H 3.487651 2.315054 6.364409 3.367672 2.063720 35 H 4.397797 4.968454 6.970898 2.550542 5.230577 36 H 4.790171 3.921929 5.482309 3.124222 5.219373 37 H 3.804275 4.613689 7.099666 3.865414 5.975110 38 H 5.275208 4.630892 6.432052 0.978276 2.459530 39 H 6.524610 4.506890 4.508075 2.342162 3.885572 40 H 6.961727 2.577941 2.616960 5.859685 5.260053 41 H 8.404979 5.207578 2.604085 4.775067 5.492365 42 H 5.949451 3.499615 6.176181 4.903466 2.136167 43 H 2.456718 6.846688 11.159970 6.239755 6.764364 44 H 8.094871 6.444729 7.220879 4.649370 3.142224 45 H 4.455641 8.718724 12.727135 7.095929 7.998433 46 H 4.930739 7.468755 10.215277 4.011528 6.036452 47 H 6.801334 10.876410 14.591082 8.555720 9.660852 48 H 7.141962 9.924255 12.478877 6.256238 8.130612 6 7 8 9 10 6 N 0.000000 7 N 5.096460 0.000000 8 N 6.967267 2.262907 0.000000 9 N 7.635151 10.664402 12.639302 0.000000 10 C 3.245591 3.008998 4.534401 10.411622 0.000000 11 C 2.505851 4.491046 5.985360 10.081549 1.572397 12 C 3.582037 2.447598 3.625992 10.434914 1.555463 13 C 4.696280 3.474690 4.466434 11.866889 1.542528 14 C 3.052322 5.431646 7.083598 10.149843 2.571289 15 C 1.299215 4.923711 6.531005 8.897115 2.578082 16 C 5.541364 4.365984 4.754954 12.963346 2.585108 17 C 5.535166 3.762663 4.792013 12.274764 2.560600 18 C 1.384831 6.017187 7.778490 6.883414 4.472599 19 C 6.877036 5.296351 5.318732 14.268283 3.879547 20 C 6.872718 4.796457 5.348410 13.635369 3.858423 21 C 6.060952 2.209459 1.327237 12.248316 3.631632 22 C 2.320895 6.534052 8.002267 7.794482 4.859192 23 C 7.428431 5.450365 5.573188 14.550599 4.346609 24 C 2.463428 6.710470 8.601785 5.409261 5.576801 25 C 6.406175 1.327118 1.358863 11.684833 4.164452 26 C 3.757363 7.888219 9.665267 4.843306 6.869427 27 C 2.841738 6.503032 8.576630 4.845248 5.633291 28 C 4.894618 8.735780 10.577419 3.518524 7.967409 29 C 4.229914 7.503176 9.588933 3.519962 6.925477 30 C 5.091308 8.569949 10.548926 2.596140 7.999237 31 C 6.489147 9.695070 11.676733 1.164261 9.317452 32 H 3.335260 5.007810 6.147072 10.969050 2.149889 33 H 2.952041 2.746561 4.171284 9.455440 2.166984 34 H 4.068639 3.318940 3.932163 11.123952 2.198820 35 H 2.831953 5.336404 7.226831 9.373656 2.850289 36 H 4.089567 5.568084 7.052562 11.117917 2.786727 37 H 3.283074 6.432726 8.040300 10.196028 3.518771 38 H 3.798573 1.948895 4.087014 9.726880 1.947641 39 H 5.316932 3.602988 5.014848 11.583281 2.723656 40 H 7.603502 6.130303 5.874279 15.101829 4.740643 41 H 7.618916 5.370277 5.933029 14.053968 4.728470 42 H 6.414470 3.239031 2.154140 12.861499 4.036564 43 H 3.363980 7.401903 8.754074 7.763863 5.881621 44 H 7.110925 2.106074 2.153910 11.835738 5.001472 45 H 4.120251 8.306011 9.925702 5.643321 7.164112 46 H 2.461282 5.764851 7.924559 5.662537 4.851632 47 H 5.860476 9.682994 11.446164 3.500438 8.946377 48 H 4.857401 7.632587 9.779940 3.503078 7.247345 11 12 13 14 15 11 C 0.000000 12 C 2.561779 0.000000 13 C 2.542282 2.545385 0.000000 14 C 1.539836 3.929429 3.093828 0.000000 15 C 1.512352 2.929571 3.899295 2.498572 0.000000 16 C 3.173364 3.119265 1.398273 3.841411 4.510169 17 C 3.591919 3.658346 1.400561 3.657335 4.950932 18 C 3.694256 4.475645 5.949092 4.304629 2.232216 19 C 4.456398 4.424552 2.458182 4.863636 5.850312 20 C 4.767460 4.825933 2.447554 4.712633 6.203859 21 C 4.944165 2.547428 3.670766 6.173943 5.470773 22 C 3.934286 4.636072 6.240898 4.770059 2.452541 23 C 5.092803 5.109353 2.804144 5.206508 6.557411 24 C 4.960816 5.585563 7.083372 5.363546 3.597236 25 C 5.687328 3.497674 4.295634 6.630292 6.185163 26 C 6.196359 6.727983 8.382705 6.642316 4.749267 27 C 5.240872 5.827919 7.095361 5.413963 4.134923 28 C 7.389672 7.851435 9.486528 7.722095 5.998582 29 C 6.605830 7.092540 8.365811 6.690111 5.523389 30 C 7.573411 8.018243 9.486792 7.750223 6.330080 31 C 8.950450 9.339185 10.787069 9.060164 7.743451 32 H 1.093272 2.832488 2.644002 2.155015 2.110910 33 H 2.803386 1.091851 3.480283 4.164986 2.590462 34 H 2.784149 1.089157 2.836812 4.261205 3.152375 35 H 2.175075 4.211258 3.565405 1.090594 2.761347 36 H 2.180697 4.266599 2.722706 1.092668 3.453850 37 H 2.171007 4.724966 4.034481 1.093295 2.723020 38 H 3.238383 2.425669 2.756801 3.804006 3.774562 39 H 3.784626 3.891986 2.134340 3.673874 4.984230 40 H 5.163750 5.107272 3.433431 5.636244 6.485567 41 H 5.652071 5.733219 3.432481 5.420599 7.063668 42 H 5.134719 2.885805 3.969417 6.449806 5.656562 43 H 4.968368 5.521948 7.245319 5.806270 3.512170 44 H 6.536890 4.481601 5.098236 7.349742 7.022706 45 H 6.384588 6.910202 8.652366 6.947208 4.881321 46 H 4.587789 5.227894 6.250539 4.655935 3.726413 47 H 8.329198 8.754134 10.470162 8.696101 6.895336 48 H 7.066092 7.517838 8.611120 7.018873 6.151468 16 17 18 19 20 16 C 0.000000 17 C 2.375719 0.000000 18 C 6.676050 6.869565 0.000000 19 C 1.387690 2.790922 8.038005 0.000000 20 C 2.762030 1.394804 8.204973 2.430202 0.000000 21 C 3.820335 4.350460 6.851290 4.587467 5.043235 22 C 6.699039 7.350505 1.374826 8.050683 8.614346 23 C 2.371408 2.391970 8.693866 1.389684 1.388758 24 C 7.949679 7.849353 1.474346 9.305337 9.220474 25 C 4.968661 4.412396 7.277126 5.653679 5.156430 26 C 9.166475 9.211392 2.517587 10.535570 10.578862 27 C 8.149182 7.629916 2.490533 9.457449 9.006026 28 C 10.362765 10.206894 3.790007 11.725387 11.588440 29 C 9.471228 8.799506 3.772749 10.763135 10.166345 30 C 10.507627 10.030173 4.287296 11.836991 11.409110 31 C 11.854561 11.249295 5.719159 13.170056 12.619337 32 H 2.750162 3.868178 4.322591 3.981612 4.835993 33 H 4.150488 4.513108 3.645800 5.486058 5.770882 34 H 2.900462 4.133589 4.816745 4.177712 5.128106 35 H 4.575261 3.871199 4.127245 5.597854 5.022632 36 H 3.379390 3.034054 5.371898 4.164961 3.876892 37 H 4.555189 4.659103 4.314232 5.519711 5.605052 38 H 4.048265 2.929030 4.966961 5.109749 4.253773 39 H 3.356371 1.083101 6.671261 3.873975 2.149978 40 H 2.155600 3.873848 8.682653 1.082985 3.416150 41 H 3.845756 2.168227 8.977944 3.405241 1.083815 42 H 3.743845 4.831135 7.126402 4.436373 5.401225 43 H 7.620448 8.392082 2.219102 8.960187 9.641997 44 H 5.859530 4.972687 7.981190 6.444464 5.627314 45 H 9.291583 9.603596 2.749736 10.661816 10.944281 46 H 7.388177 6.671828 2.678950 8.652574 8.037108 47 H 11.293492 11.236317 4.664383 12.664367 12.616306 48 H 9.807691 8.878675 4.639575 11.046261 10.213883 21 22 23 24 25 21 C 0.000000 22 C 6.937121 0.000000 23 C 5.124820 8.895781 0.000000 24 C 7.823194 2.545197 9.849451 0.000000 25 C 2.098026 7.725614 5.711155 7.943986 0.000000 26 C 8.875638 3.036662 11.154562 1.406974 9.068124 27 C 7.964289 3.786639 9.810843 1.406454 7.726458 28 C 9.900363 4.422892 12.261269 2.431907 9.876134 29 C 9.089339 4.971111 11.047590 2.432128 8.655267 30 C 10.004198 5.235022 12.220570 2.813123 9.694304 31 C 11.223132 6.643214 13.493517 4.245001 10.760209 32 H 4.988828 4.228099 4.855388 5.705244 6.083813 33 H 3.207753 3.877138 6.151078 4.659001 3.883369 34 H 2.656337 4.664707 5.118625 6.069781 4.152306 35 H 6.450366 4.888193 5.757391 4.936177 6.578041 36 H 6.207333 5.794816 4.349050 6.428450 6.650022 37 H 7.053533 4.630288 5.961353 5.385240 7.645747 38 H 3.705567 5.723474 5.158829 5.645004 3.174723 39 H 4.725249 7.342264 3.377252 7.482350 4.343527 40 H 5.098987 8.543978 2.165052 10.014260 6.400535 41 H 5.824116 9.489323 2.146624 9.898533 5.622274 42 H 1.080756 7.005901 5.207136 8.215437 3.156882 43 H 7.684376 1.079839 9.868383 2.952499 8.540872 44 H 3.142696 8.543498 6.313604 8.505657 1.081126 45 H 9.044302 2.739264 11.398134 2.167365 9.464290 46 H 7.355429 4.052141 8.908134 2.149803 7.011282 47 H 10.756456 5.081737 13.250624 3.414234 10.792193 48 H 9.400785 5.912167 11.199329 3.414598 8.737140 26 27 28 29 30 26 C 0.000000 27 C 2.418890 0.000000 28 C 1.387649 2.794136 0.000000 29 C 2.793988 1.388692 2.430770 0.000000 30 C 2.418822 2.418805 1.406458 1.405237 0.000000 31 C 3.727665 3.728805 2.459480 2.459926 1.431879 32 H 6.831333 6.158582 8.101269 7.540700 8.419318 33 H 5.748363 4.954773 6.845003 6.191311 7.043221 34 H 7.105757 6.517161 8.320267 7.822185 8.644584 35 H 6.274818 4.732676 7.220122 5.922716 7.076072 36 H 7.724249 6.404199 8.788811 7.649291 8.763385 37 H 6.545847 5.588614 7.650752 6.846103 7.788960 38 H 6.976028 5.284604 7.825088 6.356445 7.561795 39 H 8.873884 7.083630 9.761783 8.160725 9.451065 40 H 11.185340 10.275572 12.424192 11.608769 12.626204 41 H 11.282065 9.554950 12.219810 10.638439 11.933705 42 H 9.199997 8.518711 10.305774 9.700582 10.541024 43 H 2.926900 4.330345 4.266107 5.333100 5.313802 44 H 9.626938 8.137595 10.321497 8.942290 10.012856 45 H 1.084512 3.408523 2.132300 3.878398 3.394365 46 H 3.397453 1.083229 3.877313 2.148376 3.403237 47 H 2.148756 3.878544 1.084415 3.413224 2.161456 48 H 3.878511 2.149940 3.413356 1.084529 2.160178 31 32 33 34 35 31 C 0.000000 32 H 9.822521 0.000000 33 H 8.360020 3.261142 0.000000 34 H 10.004717 2.627782 1.778610 0.000000 35 H 8.321408 3.063830 4.280533 4.770085 0.000000 36 H 10.047120 2.501813 4.734451 4.553576 1.775590 37 H 9.103568 2.480038 4.867370 4.902625 1.773889 38 H 8.726749 4.050831 2.614628 3.474758 3.505365 39 H 10.601316 4.328522 4.554923 4.594108 3.571195 40 H 13.986115 4.505872 6.160563 4.657467 6.465666 41 H 13.081712 5.815091 6.625936 6.127783 5.584976 42 H 11.806667 4.952279 3.590973 2.557471 6.882572 43 H 6.651546 5.161544 4.726948 5.455529 5.940586 44 H 10.979735 7.016984 4.779466 5.204835 7.178641 45 H 4.589832 6.865320 5.949570 7.127030 6.738733 46 H 4.605448 5.591459 4.473559 6.014326 3.875541 47 H 2.681004 8.979136 7.730060 9.157790 8.239255 48 H 2.681833 8.067385 6.680880 8.342620 6.137246 36 37 38 39 40 36 H 0.000000 37 H 1.771690 0.000000 38 H 4.011653 4.837664 0.000000 39 H 3.189106 4.732131 2.441140 0.000000 40 H 4.965587 6.162436 6.086929 4.956872 0.000000 41 H 4.546326 6.312552 4.801985 2.500716 4.303902 42 H 6.468606 7.228991 4.533616 5.383078 4.731442 43 H 6.825819 5.584284 6.724249 8.405301 9.385275 44 H 7.340670 8.396160 3.701803 4.740312 7.226325 45 H 8.033293 6.757038 7.503234 9.377549 11.222519 46 H 5.575266 4.976101 4.378099 6.068936 9.523682 47 H 9.773922 8.564630 8.853607 10.817951 13.324955 48 H 7.895103 7.258616 6.438492 8.133597 11.950265 41 42 43 44 45 41 H 0.000000 42 H 6.271276 0.000000 43 H 10.535901 7.681730 0.000000 44 H 5.908582 4.172590 9.360213 0.000000 45 H 11.718213 9.246258 2.263757 10.105395 0.000000 46 H 8.539459 7.973786 4.802531 7.398795 4.301872 47 H 13.269413 11.114580 4.714118 11.243762 2.454462 48 H 10.582728 10.101762 6.354486 8.904683 4.962899 46 47 48 46 H 0.000000 47 H 4.961726 0.000000 48 H 2.480093 4.309118 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691758 0.0622166 0.0589937 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2231991001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.000011 -0.000046 0.000058 Rot= 1.000000 -0.000026 -0.000005 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3538. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3708 2962. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3538. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3476 462. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967693 A.U. after 7 cycles NFock= 7 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 -0.000008231 -0.000002403 -0.000029504 2 9 -0.000003388 -0.000000549 -0.000002616 3 9 0.000001919 -0.000000442 0.000002475 4 8 0.000009625 -0.000004621 -0.000005885 5 7 0.000006454 0.000007469 0.000013703 6 7 0.000017937 -0.000001076 -0.000003663 7 7 0.000008335 -0.000005575 -0.000020438 8 7 0.000005315 -0.000004350 0.000000443 9 7 -0.000006276 0.000000925 0.000005073 10 6 -0.000008414 -0.000007441 0.000018743 11 6 -0.000002044 0.000005337 -0.000008303 12 6 0.000003848 0.000001724 -0.000002341 13 6 0.000001651 0.000007243 -0.000039905 14 6 0.000003472 -0.000005973 -0.000014174 15 6 -0.000004919 -0.000007061 0.000044280 16 6 -0.000018223 -0.000009171 0.000023219 17 6 0.000005867 0.000001558 0.000009689 18 6 -0.000022287 -0.000003446 -0.000010752 19 6 0.000014938 -0.000000326 0.000012562 20 6 -0.000013888 -0.000002968 0.000007089 21 6 -0.000007654 -0.000001839 -0.000009967 22 6 0.000011546 0.000001753 0.000008915 23 6 0.000004547 0.000007541 -0.000020157 24 6 0.000011785 0.000001212 0.000002119 25 6 -0.000014301 -0.000002166 0.000032544 26 6 0.000008692 0.000001837 -0.000003056 27 6 -0.000001210 0.000006677 -0.000017879 28 6 -0.000012616 -0.000005885 0.000009012 29 6 -0.000000520 -0.000001469 0.000009194 30 6 0.000000486 0.000005079 -0.000007591 31 6 0.000003345 0.000002509 -0.000006764 32 1 0.000007246 -0.000000672 -0.000001058 33 1 -0.000000100 -0.000000425 0.000000726 34 1 -0.000003334 -0.000000590 -0.000000710 35 1 -0.000001219 0.000003255 0.000001108 36 1 0.000000724 0.000001683 -0.000001105 37 1 -0.000002320 0.000001727 -0.000002253 38 1 -0.000002797 0.000007636 0.000002207 39 1 0.000003753 0.000001512 0.000002412 40 1 -0.000002419 -0.000002612 -0.000001715 41 1 -0.000001628 0.000002265 -0.000000330 42 1 -0.000000414 0.000002313 0.000004126 43 1 0.000003409 -0.000001516 -0.000002947 44 1 0.000000884 -0.000001297 0.000004166 45 1 -0.000001033 -0.000002509 0.000001122 46 1 0.000002255 0.000001341 0.000001647 47 1 0.000002652 -0.000000238 0.000000582 48 1 -0.000001450 0.000004023 -0.000004041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044280 RMS 0.000009438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024014 RMS 0.000004473 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= -3.01D-08 DEPred=-2.56D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.81D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00241 0.00339 0.00396 0.00635 Eigenvalues --- 0.00737 0.00959 0.01234 0.01378 0.01464 Eigenvalues --- 0.01647 0.01739 0.01855 0.01945 0.02000 Eigenvalues --- 0.02017 0.02081 0.02088 0.02111 0.02117 Eigenvalues --- 0.02128 0.02130 0.02141 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02244 Eigenvalues --- 0.02390 0.02401 0.02444 0.02882 0.03346 Eigenvalues --- 0.03765 0.04825 0.04947 0.05285 0.05516 Eigenvalues --- 0.05627 0.05712 0.05818 0.06253 0.06680 Eigenvalues --- 0.07284 0.08175 0.08268 0.09399 0.12871 Eigenvalues --- 0.14611 0.15859 0.15974 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16035 0.16098 0.16155 0.16304 0.17205 Eigenvalues --- 0.17918 0.19085 0.19359 0.21949 0.22271 Eigenvalues --- 0.22566 0.22758 0.23528 0.23624 0.24014 Eigenvalues --- 0.24306 0.24642 0.24814 0.24991 0.25011 Eigenvalues --- 0.25088 0.25396 0.25708 0.25780 0.26260 Eigenvalues --- 0.26581 0.27287 0.28203 0.28595 0.30319 Eigenvalues --- 0.31313 0.31709 0.33142 0.33848 0.34428 Eigenvalues --- 0.34528 0.34646 0.34695 0.34786 0.35093 Eigenvalues --- 0.35346 0.35435 0.35468 0.35492 0.35537 Eigenvalues --- 0.35631 0.35646 0.35817 0.35899 0.36095 Eigenvalues --- 0.36535 0.40760 0.40957 0.41140 0.41847 Eigenvalues --- 0.41967 0.42499 0.43751 0.44681 0.45434 Eigenvalues --- 0.45778 0.46160 0.46591 0.47008 0.47105 Eigenvalues --- 0.47554 0.47906 0.48445 0.50710 0.51219 Eigenvalues --- 0.51513 0.53670 0.53947 0.55455 0.60285 Eigenvalues --- 0.61996 0.66777 1.25656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.44763809D-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: 1.13785 -0.09147 -0.04639 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021197 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 3.34019 -0.00002 -0.00001 -0.00009 -0.00010 3.34009 R2 3.25911 0.00001 0.00000 0.00003 0.00003 3.25914 R3 2.57438 -0.00000 -0.00000 -0.00001 -0.00001 2.57437 R4 2.54815 -0.00000 0.00000 0.00000 0.00001 2.54816 R5 2.67361 0.00001 0.00001 0.00003 0.00003 2.67364 R6 1.84867 0.00001 0.00000 0.00001 0.00001 1.84869 R7 2.57486 0.00001 0.00001 0.00002 0.00003 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 0.00000 -0.00000 -0.00000 -0.00001 2.54666 R10 2.45516 0.00001 -0.00000 0.00002 0.00002 2.45518 R11 2.61695 -0.00001 -0.00000 -0.00003 -0.00003 2.61692 R12 2.50789 0.00001 0.00000 0.00001 0.00001 2.50790 R13 2.50811 -0.00001 -0.00000 -0.00001 -0.00001 2.50810 R14 2.56788 -0.00001 -0.00000 -0.00003 -0.00003 2.56785 R15 2.20013 -0.00001 -0.00000 -0.00001 -0.00001 2.20013 R16 2.97140 0.00000 -0.00000 -0.00000 -0.00000 2.97139 R17 2.93940 0.00000 -0.00000 -0.00000 -0.00000 2.93939 R18 2.91496 0.00001 -0.00000 0.00001 0.00001 2.91496 R19 2.90987 0.00001 0.00000 0.00002 0.00002 2.90989 R20 2.85793 0.00001 0.00000 0.00002 0.00002 2.85795 R21 2.06599 -0.00000 0.00000 -0.00000 0.00000 2.06599 R22 2.06330 -0.00000 -0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64235 0.00002 0.00000 0.00004 0.00005 2.64240 R25 2.64668 -0.00001 -0.00000 -0.00003 -0.00003 2.64664 R26 2.06092 -0.00000 -0.00000 -0.00001 -0.00001 2.06092 R27 2.06484 -0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R29 2.62235 -0.00001 0.00000 -0.00002 -0.00002 2.62234 R30 2.63580 0.00001 0.00000 0.00002 0.00002 2.63582 R31 2.04676 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59804 0.00000 0.00000 0.00001 0.00001 2.59805 R33 2.78611 0.00001 0.00000 0.00002 0.00002 2.78613 R34 2.62612 0.00001 -0.00000 0.00002 0.00002 2.62614 R35 2.04655 0.00000 -0.00000 0.00000 0.00000 2.04655 R36 2.62437 -0.00001 -0.00000 -0.00002 -0.00003 2.62435 R37 2.04811 0.00000 -0.00000 0.00000 0.00000 2.04811 R38 2.04233 -0.00000 0.00000 0.00000 0.00000 2.04234 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65880 -0.00000 -0.00000 -0.00000 -0.00001 2.65879 R41 2.65781 0.00001 -0.00000 0.00001 0.00001 2.65782 R42 2.04303 -0.00000 0.00000 -0.00000 0.00000 2.04303 R43 2.62228 -0.00001 -0.00000 -0.00002 -0.00002 2.62226 R44 2.04943 0.00000 0.00000 0.00001 0.00001 2.04944 R45 2.62425 -0.00001 0.00000 -0.00000 -0.00000 2.62425 R46 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R47 2.65782 0.00001 -0.00000 0.00001 0.00001 2.65783 R48 2.04925 0.00000 0.00000 0.00001 0.00001 2.04925 R49 2.65551 -0.00000 -0.00000 -0.00001 -0.00001 2.65550 R50 2.04946 0.00000 0.00000 0.00001 0.00001 2.04947 R51 2.70586 -0.00000 0.00000 0.00000 0.00000 2.70586 A1 1.55707 0.00000 0.00000 0.00002 0.00002 1.55709 A2 1.87706 -0.00000 0.00001 -0.00002 -0.00001 1.87705 A3 2.10070 0.00000 -0.00001 -0.00000 -0.00001 2.10069 A4 1.90626 0.00000 -0.00000 0.00001 0.00001 1.90627 A5 2.27604 -0.00001 0.00000 -0.00001 -0.00001 2.27603 A6 1.96350 -0.00000 0.00000 -0.00000 0.00000 1.96351 A7 1.79240 -0.00002 0.00000 -0.00004 -0.00004 1.79237 A8 1.79264 -0.00000 0.00001 -0.00001 0.00000 1.79264 A9 1.87049 -0.00001 -0.00000 -0.00003 -0.00003 1.87046 A10 1.90421 -0.00000 -0.00000 -0.00004 -0.00004 1.90417 A11 1.93101 0.00000 0.00000 -0.00003 -0.00003 1.93098 A12 1.91938 0.00001 0.00000 0.00006 0.00006 1.91944 A13 1.90941 0.00000 0.00000 0.00003 0.00003 1.90944 A14 1.92850 -0.00000 -0.00000 0.00001 0.00001 1.92850 A15 1.94454 -0.00001 -0.00000 -0.00003 -0.00003 1.94451 A16 1.97875 0.00000 0.00000 0.00003 0.00003 1.97878 A17 1.85207 0.00000 0.00001 0.00003 0.00003 1.85210 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Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000967 0.000006 NO RMS Displacement 0.000212 0.000004 NO Predicted change in Energy=-1.192963D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759340 -1.789058 2.573270 2 9 0 -3.574840 -1.118082 1.751753 3 9 0 -7.052560 -1.122763 -1.405440 4 8 0 -0.882043 0.262017 -1.288502 5 7 0 -2.111416 2.063636 0.702081 6 7 0 1.548857 -1.025149 0.243770 7 7 0 -1.790984 2.766967 -0.420082 8 7 0 -3.438679 3.816444 0.722060 9 7 0 8.657415 1.019400 -1.649366 10 6 0 -1.570872 -0.221883 -0.151358 11 6 0 -0.894469 -1.581218 0.257435 12 6 0 -1.432259 0.809441 1.004763 13 6 0 -3.057713 -0.467887 -0.480281 14 6 0 -0.816606 -2.551551 -0.935680 15 6 0 0.477238 -1.408398 0.870457 16 6 0 -3.986471 -0.899803 0.471610 17 6 0 -3.548646 -0.270358 -1.777002 18 6 0 2.662394 -0.996803 1.066534 19 6 0 -5.327309 -1.127153 0.195700 20 6 0 -4.886916 -0.484959 -2.106377 21 6 0 -3.094707 2.706141 1.362722 22 6 0 2.421679 -1.379598 2.364872 23 6 0 -5.754513 -0.909930 -1.108737 24 6 0 3.956465 -0.572127 0.501949 25 6 0 -2.617955 3.803243 -0.360854 26 6 0 5.141173 -0.601439 1.260352 27 6 0 4.020686 -0.122835 -0.829268 28 6 0 6.349408 -0.193579 0.713215 29 6 0 5.224481 0.286945 -1.387318 30 6 0 6.400460 0.255304 -0.618715 31 6 0 7.645122 0.676623 -1.187568 32 1 0 -1.536849 -2.021128 1.024946 33 1 0 -0.372182 1.022190 1.156786 34 1 0 -1.858131 0.424813 1.930486 35 1 0 -0.164261 -2.148646 -1.711243 36 1 0 -1.808467 -2.720638 -1.361762 37 1 0 -0.415671 -3.514194 -0.607256 38 1 0 -1.062962 1.220983 -1.356979 39 1 0 -2.850958 0.053301 -2.539621 40 1 0 -6.007482 -1.459982 0.969941 41 1 0 -5.254758 -0.328665 -3.113810 42 1 0 -3.515572 2.339390 2.288143 43 1 0 3.110669 -1.440541 3.194108 44 1 0 -2.621141 4.570590 -1.122433 45 1 0 5.125878 -0.950071 2.287192 46 1 0 3.111239 -0.098873 -1.417240 47 1 0 7.255590 -0.221853 1.308192 48 1 0 5.260898 0.632548 -2.414668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462086 0.000000 3 F 8.792035 4.697066 0.000000 4 O 4.670582 4.289403 6.325074 0.000000 5 N 5.156146 3.656056 6.245774 2.952898 0.000000 6 N 2.575551 5.341808 8.758641 3.148639 4.811261 7 N 6.018444 4.795061 6.617032 2.802695 1.362572 8 N 7.243756 5.042653 6.479364 4.817956 2.198719 9 N 9.386036 12.874956 15.857228 9.576279 11.071922 10 C 3.912739 2.905320 5.695016 1.414830 2.498828 11 C 2.853310 3.103525 6.395109 2.405741 3.868285 12 C 3.743731 2.977245 6.413289 2.421048 1.458038 13 C 5.063552 2.381627 4.152540 2.433006 2.949927 14 C 3.921445 4.109134 6.414767 2.836359 5.065446 15 C 1.767500 4.156958 7.871414 3.049433 4.334109 16 C 5.265974 1.362297 3.601934 3.753038 3.514388 17 C 6.307937 3.629247 3.625199 2.762757 3.695810 18 C 2.553338 6.275932 10.025311 4.437777 5.682286 19 C 6.567972 2.343615 2.353754 4.888051 4.558456 20 C 7.448489 4.124022 2.363920 4.155226 4.699593 21 C 6.043668 3.873829 6.163426 4.230675 1.347635 22 C 1.724661 6.033452 10.200119 5.191977 5.930403 23 C 7.533945 3.602320 1.348427 5.014652 5.039178 24 C 3.999112 7.653798 11.186598 5.226153 6.618646 25 C 7.161637 5.440420 6.709874 4.051444 2.100630 26 C 4.725955 8.745128 12.492612 6.597071 7.746892 27 C 4.998994 8.083576 11.133221 4.939207 6.687926 28 C 6.103623 10.021175 13.600177 7.517202 8.756750 29 C 6.319298 9.447535 12.357724 6.107375 7.831833 30 C 6.796353 10.344656 13.546282 7.313243 8.801511 31 C 8.224200 11.736614 14.809021 8.537835 10.034172 32 H 2.779145 2.344600 6.094006 3.315654 4.137591 33 H 3.345129 3.897661 7.469490 2.610987 2.077571 34 H 3.487915 2.315072 6.364393 3.367660 2.063703 35 H 4.397658 4.968546 6.970984 2.550533 5.230570 36 H 4.790193 3.922019 5.482301 3.124078 5.219244 37 H 3.804272 4.613743 7.099601 3.865407 5.975123 38 H 5.275224 4.630871 6.432012 0.978282 2.459482 39 H 6.524584 4.506887 4.508098 2.342112 3.885486 40 H 6.961956 2.577959 2.616933 5.859690 5.259939 41 H 8.405058 5.207591 2.604075 4.775069 5.492242 42 H 5.949812 3.499334 6.175706 4.903401 2.136185 43 H 2.456756 6.846926 11.160110 6.239732 6.764586 44 H 8.095122 6.444491 7.220237 4.649283 3.142211 45 H 4.455602 8.718796 12.727125 7.095764 7.998339 46 H 4.930753 7.468932 10.215248 4.011623 6.036894 47 H 6.801310 10.876497 14.591046 8.555585 9.660830 48 H 7.141970 9.924416 12.478819 6.256299 8.131000 6 7 8 9 10 6 N 0.000000 7 N 5.096604 0.000000 8 N 6.967446 2.262917 0.000000 9 N 7.635165 10.664622 12.639724 0.000000 10 C 3.245623 3.008968 4.534275 10.411661 0.000000 11 C 2.505841 4.491045 5.985286 10.081548 1.572394 12 C 3.582161 2.447606 3.625978 10.435038 1.555461 13 C 4.696304 3.474552 4.466124 11.866887 1.542531 14 C 3.052281 5.431564 7.083413 10.149784 2.571270 15 C 1.299224 4.923819 6.531111 8.897135 2.578115 16 C 5.541433 4.365831 4.754555 12.963400 2.585108 17 C 5.535139 3.762440 4.791593 12.274677 2.560598 18 C 1.384814 6.017355 7.778760 6.883419 4.472617 19 C 6.877090 5.296127 5.318189 14.268303 3.879534 20 C 6.872712 4.796188 5.347852 13.635281 3.858427 21 C 6.061127 2.209476 1.327229 12.248680 3.631506 22 C 2.320889 6.534256 8.002592 7.794467 4.859237 23 C 7.428443 5.450081 5.572569 14.550542 4.346589 24 C 2.463425 6.710653 8.602103 5.409256 5.576821 25 C 6.406345 1.327124 1.358847 11.685205 4.164362 26 C 3.757354 7.888271 9.665470 4.843298 6.869392 27 C 2.841747 6.503376 8.577102 4.845257 5.633374 28 C 4.894607 8.735855 10.577666 3.518523 7.967379 29 C 4.229924 7.503519 9.589431 3.519971 6.925557 30 C 5.091316 8.570161 10.549316 2.596138 7.999267 31 C 6.489160 9.695290 11.677149 1.164256 9.317488 32 H 3.335234 5.007848 6.147028 10.969037 2.149913 33 H 2.952217 2.746590 4.171361 9.455587 2.166983 34 H 4.068779 3.318940 3.932123 11.124099 2.198820 35 H 2.831801 5.336345 7.226692 9.373490 2.850300 36 H 4.089503 5.567843 7.052188 11.117792 2.786630 37 H 3.283133 6.432690 8.040144 10.196096 3.518756 38 H 3.798566 1.948810 4.086913 9.726863 1.947655 39 H 5.316831 3.602773 5.014502 11.583115 2.723628 40 H 7.603595 6.130099 5.873744 15.101898 4.740644 41 H 7.618898 5.369995 5.932451 14.053841 4.728482 42 H 6.414672 3.239060 2.154116 12.861881 4.036477 43 H 3.363972 7.402141 8.754478 7.763823 5.881675 44 H 7.111096 2.106066 2.153894 11.836150 5.001385 45 H 4.120230 8.305942 9.925772 5.643320 7.164024 46 H 2.461297 5.765340 7.925134 5.662552 4.851779 47 H 5.860468 9.683000 11.446345 3.500424 8.946325 48 H 4.857418 7.633031 9.780538 3.503094 7.247463 11 12 13 14 15 11 C 0.000000 12 C 2.561829 0.000000 13 C 2.542312 2.545392 0.000000 14 C 1.539848 3.929455 3.093801 0.000000 15 C 1.512364 2.929680 3.899350 2.498593 0.000000 16 C 3.173433 3.119257 1.398299 3.841456 4.510261 17 C 3.591928 3.658316 1.400543 3.657282 4.950952 18 C 3.694247 4.475770 5.949119 4.304596 2.232211 19 C 4.456462 4.424522 2.458180 4.863679 5.850399 20 C 4.767497 4.825901 2.447543 4.712617 6.203905 21 C 4.944103 2.547418 3.670488 6.173793 5.470882 22 C 3.934308 4.636230 6.240981 4.770074 2.452541 23 C 5.092846 5.109305 2.804120 5.206515 6.557469 24 C 4.960808 5.585687 7.083384 5.363497 3.597244 25 C 5.687276 3.497662 4.295370 6.630135 6.185269 26 C 6.196353 6.727995 8.382683 6.642336 4.749262 27 C 5.240855 5.828158 7.095392 5.413814 4.134944 28 C 7.389657 7.851458 9.486495 7.722088 5.998574 29 C 6.605816 7.092760 8.365837 6.689976 5.523410 30 C 7.573404 8.018369 9.486791 7.750158 6.330095 31 C 8.950446 9.339315 10.787067 9.060099 7.743470 32 H 1.093273 2.832572 2.644105 2.155030 2.110888 33 H 2.803453 1.091850 3.480286 4.165039 2.590609 34 H 2.784225 1.089159 2.836848 4.261271 3.152503 35 H 2.175057 4.211269 3.565428 1.090589 2.761280 36 H 2.180704 4.266548 2.722593 1.092668 3.453871 37 H 2.171021 4.725026 4.034413 1.093294 2.723105 38 H 3.238372 2.425608 2.756794 3.803971 3.774564 39 H 3.784577 3.891929 2.134307 3.673754 4.984184 40 H 5.163841 5.107265 3.433443 5.636320 6.485688 41 H 5.652106 5.733186 3.432472 5.420578 7.063709 42 H 5.134698 2.885828 3.969208 6.449710 5.656702 43 H 4.968397 5.522123 7.245421 5.806288 3.512171 44 H 6.536832 4.481590 5.097961 7.349565 7.022810 45 H 6.384579 6.910113 8.652316 6.947284 4.881296 46 H 4.587764 5.228241 6.250602 4.655695 3.726443 47 H 8.329192 8.754106 10.470119 8.696138 6.895329 48 H 7.066077 7.518122 8.611162 7.018686 6.151497 16 17 18 19 20 16 C 0.000000 17 C 2.375742 0.000000 18 C 6.676134 6.869530 0.000000 19 C 1.387682 2.790931 8.038078 0.000000 20 C 2.762049 1.394815 8.204964 2.430210 0.000000 21 C 3.819968 4.350112 6.851550 4.587003 5.042795 22 C 6.699182 7.350532 1.374831 8.050829 8.614407 23 C 2.371407 2.391961 8.693888 1.389693 1.388744 24 C 7.949750 7.849291 1.474356 9.305391 9.220431 25 C 4.968347 4.412016 7.277360 5.653243 5.155940 26 C 9.166517 9.211303 2.517583 10.535605 10.578800 27 C 8.149266 7.629860 2.490550 9.457496 9.005972 28 C 10.362795 10.206789 3.789996 11.725404 11.588355 29 C 9.471306 8.799444 3.772756 10.763174 10.166280 30 C 10.507684 10.030088 4.287303 11.837020 11.409031 31 C 11.854617 11.249206 5.719169 13.170080 12.619250 32 H 2.750309 3.868261 4.322570 3.981762 4.836109 33 H 4.150495 4.513061 3.645975 5.486041 5.770837 34 H 2.900476 4.133591 4.816903 4.177712 5.128108 35 H 4.575341 3.871221 4.127077 5.597941 5.022694 36 H 3.379408 3.033896 5.371855 4.164989 3.876798 37 H 4.555173 4.659003 4.314315 5.519682 5.604968 38 H 4.048256 2.929017 4.966917 5.109718 4.253759 39 H 3.356384 1.083103 6.671141 3.873986 2.150012 40 H 2.155601 3.873858 8.682777 1.082986 3.416148 41 H 3.845775 2.168242 8.977917 3.405246 1.083815 42 H 3.743516 4.830868 7.126695 4.435948 5.400865 43 H 7.620616 8.392124 2.219105 8.960365 9.642077 44 H 5.859206 4.972273 7.981427 6.443997 5.626763 45 H 9.291597 9.603492 2.749717 10.661839 10.944214 46 H 7.388284 6.671799 2.678969 8.652631 8.037068 47 H 11.293513 11.236205 4.664375 12.664382 12.616219 48 H 9.807780 8.878622 4.639588 11.046299 10.213815 21 22 23 24 25 21 C 0.000000 22 C 6.937441 0.000000 23 C 5.124319 8.895879 0.000000 24 C 7.823491 2.545204 9.849442 0.000000 25 C 2.098008 7.725887 5.710633 7.944262 0.000000 26 C 8.875826 3.036634 11.154538 1.406971 9.068274 27 C 7.964719 3.786662 9.810818 1.406459 7.726905 28 C 9.900583 4.422858 12.261222 2.431894 9.876325 29 C 9.089782 4.971117 11.047553 2.432119 8.655737 30 C 10.004544 5.235017 12.220526 2.813120 9.694647 31 C 11.223495 6.643209 13.493464 4.245001 10.760574 32 H 4.988796 4.228108 4.855518 5.705228 6.083792 33 H 3.207841 3.877334 6.151030 4.659168 3.883424 34 H 2.656301 4.664907 5.118615 6.069937 4.152271 35 H 6.450251 4.888071 5.757460 4.935992 6.577928 36 H 6.207025 5.794853 4.349019 6.428371 6.649670 37 H 7.053412 4.630399 5.961284 5.385319 7.645629 38 H 3.705463 5.723454 5.158785 5.644954 3.174640 39 H 4.724961 7.342204 3.377258 7.482200 4.343199 40 H 5.098540 8.544182 2.165053 10.014366 6.400112 41 H 5.823676 9.489368 2.146611 9.898465 5.621757 42 H 1.080758 7.006262 5.206701 8.215763 3.156860 43 H 7.684767 1.079840 9.868509 2.952497 8.541203 44 H 3.142679 8.543773 6.313027 8.505942 1.081127 45 H 9.044366 2.739201 11.398108 2.167363 9.464306 46 H 7.355954 4.052175 8.908117 2.149806 7.011856 47 H 10.756616 5.081697 13.250577 3.414227 10.792313 48 H 9.401309 5.912183 11.199285 3.414593 8.737722 26 27 28 29 30 26 C 0.000000 27 C 2.418897 0.000000 28 C 1.387638 2.794137 0.000000 29 C 2.793980 1.388691 2.430761 0.000000 30 C 2.418823 2.418811 1.406464 1.405232 0.000000 31 C 3.727668 3.728812 2.459492 2.459928 1.431882 32 H 6.831318 6.158557 8.101244 7.540677 8.419301 33 H 5.748389 4.955077 6.845043 6.191582 7.043380 34 H 7.105809 6.517411 8.320327 7.822418 8.644737 35 H 6.274700 4.732396 7.219984 5.922464 7.075886 36 H 7.724247 6.403996 8.788770 7.649090 8.763266 37 H 6.546038 5.588548 7.650910 6.846056 7.789024 38 H 6.975882 5.284676 7.824954 6.356515 7.561761 39 H 8.873705 7.083490 9.761589 8.160583 9.450895 40 H 11.185434 10.275664 12.424267 11.608851 12.626284 41 H 11.281981 9.554861 12.219699 10.638337 11.933593 42 H 9.200221 8.519155 10.306025 9.701035 10.541391 43 H 2.926850 4.330362 4.266049 5.333093 5.313778 44 H 9.627101 8.138062 10.321708 8.942794 10.013226 45 H 1.084518 3.408532 2.132302 3.878396 3.394376 46 H 3.397456 1.083227 3.877312 2.148382 3.403243 47 H 2.148752 3.878549 1.084419 3.413218 2.161457 48 H 3.878509 2.149936 3.413355 1.084535 2.160176 31 32 33 34 35 31 C 0.000000 32 H 9.822507 0.000000 33 H 8.360178 3.261229 0.000000 34 H 10.004872 2.627899 1.778627 0.000000 35 H 8.321228 3.063820 4.280540 4.770124 0.000000 36 H 10.046993 2.501893 4.734423 4.553595 1.775592 37 H 9.103630 2.479994 4.867496 4.902714 1.773899 38 H 8.726726 4.050854 2.614519 3.474710 3.505362 39 H 10.601145 4.328542 4.554833 4.594082 3.571151 40 H 13.986190 4.506048 6.160576 4.657490 6.465774 41 H 13.081587 5.815203 6.625885 6.127783 5.585041 42 H 11.807051 4.952285 3.591084 2.557467 6.882503 43 H 6.651521 5.161566 4.727153 5.455754 5.940459 44 H 10.980135 7.016955 4.779519 5.204802 7.178515 45 H 4.589845 6.865301 5.949478 7.126985 6.738668 46 H 4.605457 5.591427 4.473993 6.014662 3.875165 47 H 2.681009 8.979120 7.730038 9.157802 8.239158 48 H 2.681835 8.067360 6.681220 8.342907 6.136954 36 37 38 39 40 36 H 0.000000 37 H 1.771691 0.000000 38 H 4.011506 4.837662 0.000000 39 H 3.188868 4.731985 2.441117 0.000000 40 H 4.965664 6.162441 6.086904 4.956883 0.000000 41 H 4.546222 6.312462 4.801981 2.500769 4.303892 42 H 6.468377 7.228912 4.533547 5.382864 4.731015 43 H 6.825870 5.584396 6.724232 8.405249 9.385519 44 H 7.340281 8.396025 3.701729 4.739951 7.225865 45 H 8.033363 6.757316 7.503013 9.377356 11.222605 46 H 5.574965 4.975901 4.378310 6.068829 9.523776 47 H 9.773931 8.564853 8.853430 10.817749 13.325031 48 H 7.894834 7.258488 6.438647 8.133471 11.950341 41 42 43 44 45 41 H 0.000000 42 H 6.270916 0.000000 43 H 10.535961 7.682169 0.000000 44 H 5.907979 4.172564 9.360548 0.000000 45 H 11.718130 9.246362 2.263653 10.105421 0.000000 46 H 8.539383 7.974310 4.802563 7.399390 4.301875 47 H 13.269300 11.114775 4.714049 11.243899 2.454469 48 H 10.582616 10.102286 6.354491 8.905312 4.962903 46 47 48 46 H 0.000000 47 H 4.961729 0.000000 48 H 2.480096 4.309117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691844 0.0622156 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2255554095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.000006 -0.000023 -0.000002 Rot= 1.000000 -0.000005 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3353 3030. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2832 2638. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 6 cycles NFock= 6 Conv=0.40D-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 -0.000003386 0.000005663 -0.000008812 2 9 -0.000000326 -0.000001494 -0.000003116 3 9 0.000003040 0.000000091 0.000001615 4 8 0.000008055 -0.000004322 -0.000003143 5 7 -0.000001095 -0.000009256 -0.000003996 6 7 0.000010851 0.000007948 -0.000007542 7 7 0.000004300 0.000002535 0.000003615 8 7 -0.000008008 -0.000003931 -0.000002899 9 7 0.000002996 0.000003224 -0.000000351 10 6 -0.000000827 0.000000438 0.000002871 11 6 -0.000001973 -0.000000463 -0.000002308 12 6 -0.000000567 -0.000002788 0.000004424 13 6 -0.000000752 0.000001973 -0.000009440 14 6 0.000001439 -0.000001927 -0.000007034 15 6 -0.000003886 -0.000010930 0.000018448 16 6 -0.000010042 -0.000004083 0.000007582 17 6 0.000001525 0.000000333 0.000002873 18 6 -0.000012384 -0.000002635 -0.000005929 19 6 0.000012088 -0.000000760 0.000009236 20 6 -0.000003730 0.000000375 0.000002396 21 6 0.000006870 0.000007109 0.000007227 22 6 0.000005978 -0.000005200 0.000001464 23 6 -0.000003734 0.000003112 -0.000011244 24 6 0.000003632 0.000001899 0.000001191 25 6 -0.000004727 0.000002860 0.000014105 26 6 0.000003410 -0.000001500 0.000002290 27 6 0.000000446 0.000003822 -0.000008492 28 6 0.000000682 -0.000001896 0.000005668 29 6 -0.000002203 0.000001535 -0.000001319 30 6 0.000000589 0.000002575 -0.000003322 31 6 -0.000007606 0.000000206 0.000000935 32 1 0.000000975 0.000000863 -0.000002776 33 1 0.000000308 -0.000001760 0.000002144 34 1 0.000000430 -0.000001284 -0.000000423 35 1 0.000000089 0.000001718 -0.000002208 36 1 0.000001712 0.000001257 -0.000000736 37 1 -0.000000650 0.000001990 -0.000002329 38 1 -0.000003360 0.000002817 0.000000614 39 1 -0.000000167 0.000001514 0.000000920 40 1 -0.000001915 -0.000001996 -0.000001555 41 1 -0.000000914 0.000002277 -0.000000450 42 1 0.000001371 -0.000001502 0.000001631 43 1 0.000000149 -0.000003051 -0.000001884 44 1 0.000000173 -0.000000746 0.000004081 45 1 0.000000508 -0.000000939 -0.000003020 46 1 0.000001488 0.000001731 0.000000545 47 1 0.000000266 -0.000000442 -0.000000564 48 1 -0.000001118 0.000003039 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018448 RMS 0.000004575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010242 RMS 0.000002381 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= -1.06D-08 DEPred=-1.19D-08 R= 8.89D-01 Trust test= 8.89D-01 RLast= 1.13D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00067 0.00239 0.00328 0.00422 0.00628 Eigenvalues --- 0.00736 0.00959 0.01240 0.01304 0.01457 Eigenvalues --- 0.01716 0.01742 0.01844 0.01997 0.02017 Eigenvalues --- 0.02063 0.02081 0.02088 0.02115 0.02128 Eigenvalues --- 0.02130 0.02134 0.02142 0.02162 0.02167 Eigenvalues --- 0.02190 0.02198 0.02227 0.02234 0.02243 Eigenvalues --- 0.02373 0.02402 0.02447 0.02882 0.03765 Eigenvalues --- 0.04107 0.04824 0.05060 0.05264 0.05518 Eigenvalues --- 0.05629 0.05691 0.05852 0.06289 0.06808 Eigenvalues --- 0.07627 0.08171 0.08282 0.09406 0.12866 Eigenvalues --- 0.14529 0.15481 0.15973 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16036 0.16112 0.16173 0.16271 0.17257 Eigenvalues --- 0.17986 0.19042 0.19512 0.21065 0.21967 Eigenvalues --- 0.22405 0.22727 0.23457 0.23601 0.23926 Eigenvalues --- 0.24306 0.24538 0.24860 0.24999 0.25032 Eigenvalues --- 0.25123 0.25482 0.25743 0.25781 0.26095 Eigenvalues --- 0.26601 0.27391 0.28162 0.28592 0.29994 Eigenvalues --- 0.31120 0.31645 0.33116 0.34186 0.34433 Eigenvalues --- 0.34530 0.34654 0.34685 0.34810 0.35056 Eigenvalues --- 0.35273 0.35434 0.35447 0.35528 0.35575 Eigenvalues --- 0.35633 0.35655 0.35726 0.35918 0.36093 Eigenvalues --- 0.36571 0.40735 0.40993 0.41181 0.41572 Eigenvalues --- 0.41924 0.42515 0.43793 0.44212 0.45151 Eigenvalues --- 0.45692 0.46151 0.46560 0.46998 0.47101 Eigenvalues --- 0.47479 0.47964 0.48222 0.49737 0.51268 Eigenvalues --- 0.51400 0.52915 0.53935 0.54873 0.60228 Eigenvalues --- 0.61986 0.66025 1.26157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.18294371D-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: 0.86531 0.15693 -0.02223 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017091 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34009 -0.00001 0.00001 -0.00008 -0.00006 3.34003 R2 3.25914 0.00000 -0.00000 0.00002 0.00001 3.25915 R3 2.57437 -0.00000 0.00000 -0.00001 -0.00001 2.57436 R4 2.54816 -0.00000 -0.00000 0.00000 0.00000 2.54816 R5 2.67364 0.00000 -0.00000 0.00003 0.00002 2.67366 R6 1.84869 0.00000 -0.00000 0.00001 0.00001 1.84869 R7 2.57489 -0.00000 -0.00000 0.00001 0.00001 2.57490 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75530 R9 2.54666 0.00000 0.00000 -0.00000 -0.00000 2.54666 R10 2.45518 0.00001 -0.00000 0.00002 0.00002 2.45520 R11 2.61692 -0.00001 0.00000 -0.00003 -0.00002 2.61690 R12 2.50790 0.00000 -0.00000 0.00001 0.00001 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56785 -0.00000 0.00000 -0.00002 -0.00002 2.56783 R15 2.20013 0.00000 0.00000 -0.00000 -0.00000 2.20012 R16 2.97139 -0.00000 -0.00000 -0.00001 -0.00001 2.97139 R17 2.93939 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91496 0.00000 -0.00000 0.00001 0.00001 2.91497 R19 2.90989 0.00000 -0.00000 0.00002 0.00001 2.90991 R20 2.85795 0.00000 -0.00000 0.00001 0.00001 2.85796 R21 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 -0.00000 -0.00000 0.00000 -0.00000 2.05821 R24 2.64240 0.00001 -0.00001 0.00004 0.00003 2.64243 R25 2.64664 -0.00000 0.00000 -0.00002 -0.00002 2.64662 R26 2.06092 0.00000 0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R28 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62234 -0.00001 0.00000 -0.00002 -0.00002 2.62232 R30 2.63582 0.00000 -0.00000 0.00001 0.00001 2.63583 R31 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R32 2.59805 0.00000 -0.00000 0.00001 0.00001 2.59806 R33 2.78613 0.00000 -0.00000 0.00002 0.00001 2.78614 R34 2.62614 0.00001 -0.00000 0.00002 0.00002 2.62616 R35 2.04655 0.00000 -0.00000 0.00000 0.00000 2.04655 R36 2.62435 -0.00000 0.00000 -0.00002 -0.00002 2.62433 R37 2.04811 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04234 -0.00000 -0.00000 -0.00000 -0.00000 2.04234 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65782 0.00001 -0.00000 0.00001 0.00001 2.65783 R42 2.04303 -0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62226 -0.00000 0.00000 -0.00001 -0.00001 2.62225 R44 2.04944 -0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62425 -0.00000 0.00000 -0.00001 -0.00001 2.62424 R46 2.04700 -0.00000 0.00000 -0.00001 -0.00000 2.04700 R47 2.65783 0.00001 -0.00000 0.00001 0.00001 2.65784 R48 2.04925 0.00000 -0.00000 0.00000 0.00000 2.04926 R49 2.65550 0.00000 0.00000 -0.00000 -0.00000 2.65550 R50 2.04947 0.00000 -0.00000 0.00001 0.00001 2.04948 R51 2.70586 -0.00000 -0.00000 -0.00000 -0.00000 2.70586 A1 1.55709 0.00000 -0.00000 0.00001 0.00001 1.55710 A2 1.87705 -0.00000 0.00000 -0.00002 -0.00002 1.87703 A3 2.10069 0.00001 0.00000 0.00002 0.00002 2.10071 A4 1.90627 -0.00000 -0.00000 -0.00000 -0.00001 1.90627 A5 2.27603 -0.00000 0.00000 -0.00002 -0.00002 2.27601 A6 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A7 1.79237 -0.00000 0.00000 -0.00001 -0.00001 1.79236 A8 1.79264 -0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87046 -0.00000 0.00000 -0.00002 -0.00002 1.87044 A10 1.90417 0.00000 0.00001 -0.00001 -0.00000 1.90417 A11 1.93098 -0.00000 0.00000 -0.00001 -0.00000 1.93098 A12 1.91944 -0.00000 -0.00001 0.00001 0.00000 1.91944 A13 1.90944 0.00000 -0.00000 0.00002 0.00002 1.90946 A14 1.92850 0.00000 -0.00000 0.00001 0.00001 1.92851 A15 1.94451 0.00000 0.00000 -0.00000 0.00000 1.94451 A16 1.97878 -0.00000 -0.00000 0.00000 -0.00000 1.97878 A17 1.85210 -0.00000 -0.00000 0.00001 0.00001 1.85211 A18 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A19 1.89664 0.00000 -0.00000 0.00001 0.00001 1.89665 A20 1.86957 0.00000 0.00000 -0.00002 -0.00002 1.86955 A21 1.95469 0.00001 0.00000 0.00001 0.00001 1.95470 A22 1.88972 -0.00000 -0.00000 0.00001 0.00001 1.88972 A23 1.87348 -0.00000 0.00000 -0.00003 -0.00002 1.87346 A24 1.89568 -0.00000 -0.00000 0.00000 0.00000 1.89569 A25 1.94201 -0.00000 -0.00000 -0.00001 -0.00001 1.94200 A26 1.90721 0.00000 -0.00000 0.00001 0.00000 1.90721 A27 2.14638 -0.00000 0.00000 -0.00002 -0.00002 2.14636 A28 2.10925 0.00000 -0.00000 0.00001 0.00001 2.10926 A29 2.02754 0.00000 -0.00000 0.00001 0.00001 2.02755 A30 1.92672 0.00000 0.00000 -0.00001 -0.00001 1.92671 A31 1.93238 -0.00000 0.00000 -0.00001 -0.00000 1.93237 A32 1.91838 -0.00000 -0.00000 -0.00001 -0.00001 1.91838 A33 1.89952 0.00000 -0.00000 0.00001 0.00001 1.89953 A34 1.89606 0.00000 -0.00000 0.00002 0.00001 1.89607 A35 1.88996 0.00000 -0.00000 -0.00000 -0.00000 1.88996 A36 1.97859 0.00000 -0.00000 0.00001 0.00001 1.97860 A37 2.10674 0.00000 -0.00000 0.00003 0.00003 2.10677 A38 2.19727 -0.00001 0.00001 -0.00004 -0.00004 2.19724 A39 2.08116 0.00000 -0.00000 0.00001 0.00001 2.08116 A40 2.04042 0.00000 -0.00000 0.00001 0.00001 2.04043 A41 2.16161 -0.00000 0.00000 -0.00002 -0.00002 2.16160 A42 2.13324 0.00000 0.00000 -0.00000 -0.00000 2.13324 A43 2.05812 -0.00000 0.00000 -0.00001 -0.00001 2.05811 A44 2.09180 0.00000 -0.00000 0.00001 0.00001 2.09181 A45 1.99829 0.00000 -0.00000 0.00001 0.00001 1.99830 A46 2.07620 0.00000 -0.00000 0.00001 0.00001 2.07621 A47 2.20869 -0.00000 0.00000 -0.00002 -0.00002 2.20868 A48 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 A49 2.11187 0.00000 -0.00000 0.00002 0.00002 2.11189 A50 2.12471 -0.00000 0.00000 -0.00002 -0.00002 2.12470 A51 2.06787 -0.00000 0.00000 -0.00001 -0.00001 2.06786 A52 2.12110 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09422 0.00000 -0.00000 0.00000 0.00000 2.09422 A54 1.92976 0.00000 -0.00000 0.00001 0.00001 1.92977 A55 2.14374 -0.00000 -0.00000 0.00001 0.00001 2.14375 A56 2.20966 -0.00000 0.00000 -0.00002 -0.00001 2.20965 A57 1.92727 -0.00000 0.00000 -0.00002 -0.00002 1.92725 A58 2.10459 0.00000 -0.00000 0.00002 0.00002 2.10460 A59 2.25132 0.00000 0.00000 0.00000 0.00000 2.25132 A60 2.06893 -0.00000 0.00000 -0.00002 -0.00001 2.06892 A61 2.08475 0.00000 -0.00000 0.00001 0.00001 2.08476 A62 2.12950 0.00000 -0.00000 0.00001 0.00001 2.12951 A63 2.12545 -0.00000 0.00000 -0.00002 -0.00001 2.12543 A64 2.08811 0.00000 -0.00000 0.00000 0.00000 2.08811 A65 2.06963 0.00000 -0.00000 0.00001 0.00001 2.06964 A66 2.00371 0.00000 -0.00000 0.00001 0.00001 2.00372 A67 2.12306 -0.00000 0.00000 -0.00002 -0.00002 2.12304 A68 2.15641 -0.00000 0.00000 0.00001 0.00001 2.15642 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10039 A71 2.07155 0.00000 -0.00000 0.00001 0.00001 2.07156 A72 2.11087 -0.00000 0.00000 -0.00001 -0.00001 2.11086 A73 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A74 2.09802 0.00000 -0.00000 0.00001 0.00001 2.09803 A75 2.09302 -0.00000 -0.00000 -0.00000 -0.00000 2.09302 A76 2.09856 0.00000 -0.00000 0.00000 0.00000 2.09857 A77 2.09160 0.00000 0.00000 -0.00000 0.00000 2.09160 A78 2.09323 -0.00000 -0.00000 0.00000 0.00000 2.09323 A79 2.09879 -0.00000 0.00000 -0.00001 -0.00001 2.09879 A80 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A81 2.08838 0.00000 0.00000 0.00000 0.00001 2.08839 A82 2.09634 -0.00000 -0.00000 -0.00000 -0.00000 2.09634 A83 2.09846 -0.00000 -0.00000 -0.00000 -0.00000 2.09846 A84 3.14098 -0.00000 0.00000 -0.00003 -0.00003 3.14095 A85 3.14120 0.00000 0.00000 -0.00001 -0.00001 3.14119 D1 0.00653 -0.00000 -0.00002 -0.00009 -0.00011 0.00642 D2 3.11371 -0.00000 -0.00000 -0.00007 -0.00007 3.11364 D3 -0.00362 0.00000 0.00002 0.00010 0.00011 -0.00351 D4 3.13500 0.00000 0.00001 0.00004 0.00004 3.13504 D5 -2.79299 0.00000 0.00000 -0.00014 -0.00014 -2.79313 D6 -0.71539 -0.00000 0.00000 -0.00015 -0.00015 -0.71554 D7 1.40971 -0.00000 0.00001 -0.00015 -0.00015 1.40957 D8 3.12111 -0.00000 0.00001 -0.00008 -0.00006 3.12104 D9 -0.00146 -0.00000 -0.00002 -0.00006 -0.00008 -0.00153 D10 -0.99113 -0.00000 -0.00001 0.00007 0.00005 -0.99108 D11 1.09855 0.00000 -0.00001 0.00009 0.00007 1.09863 D12 -3.12761 -0.00000 -0.00002 0.00009 0.00007 -3.12754 D13 2.12686 0.00000 0.00003 0.00004 0.00007 2.12693 D14 -2.06664 0.00000 0.00003 0.00006 0.00009 -2.06655 D15 -0.00961 0.00000 0.00002 0.00006 0.00009 -0.00953 D16 -0.00338 0.00001 0.00002 0.00011 0.00013 -0.00325 D17 -3.13874 0.00000 0.00000 0.00004 0.00004 -3.13870 D18 -3.12341 0.00000 -0.00001 0.00013 0.00011 -3.12330 D19 0.02442 -0.00000 -0.00004 0.00006 0.00003 0.02445 D20 -0.00751 0.00000 0.00002 0.00006 0.00008 -0.00743 D21 -3.11258 0.00000 -0.00000 0.00003 0.00003 -3.11255 D22 0.00472 -0.00000 -0.00001 0.00002 0.00001 0.00473 D23 -3.13415 -0.00000 -0.00000 -0.00002 -0.00003 -3.13418 D24 0.00591 -0.00000 0.00001 -0.00001 0.00000 0.00591 D25 -3.14027 0.00000 0.00001 0.00003 0.00004 -3.14023 D26 0.00650 -0.00001 -0.00002 -0.00010 -0.00012 0.00638 D27 3.14156 -0.00000 0.00001 -0.00004 -0.00003 3.14153 D28 -0.00789 0.00000 0.00000 0.00007 0.00007 -0.00782 D29 3.13839 0.00000 0.00001 0.00003 0.00003 3.13842 D30 -0.91895 0.00000 0.00001 0.00014 0.00015 -0.91880 D31 1.25545 0.00000 0.00001 0.00014 0.00015 1.25560 D32 -2.98042 -0.00000 0.00001 0.00012 0.00013 -2.98029 D33 -2.98667 0.00000 0.00000 0.00015 0.00016 -2.98651 D34 -0.81227 0.00000 0.00000 0.00015 0.00016 -0.81211 D35 1.23505 -0.00000 0.00001 0.00013 0.00014 1.23519 D36 1.17536 0.00000 0.00001 0.00013 0.00014 1.17550 D37 -2.93343 0.00000 0.00001 0.00013 0.00014 -2.93329 D38 -0.88612 0.00000 0.00002 0.00011 0.00012 -0.88600 D39 1.15134 0.00000 -0.00001 0.00007 0.00006 1.15140 D40 -0.93484 0.00000 -0.00001 0.00005 0.00004 -0.93480 D41 -3.03490 0.00000 -0.00000 0.00004 0.00004 -3.03486 D42 -3.08500 0.00000 -0.00000 0.00004 0.00004 -3.08496 D43 1.11200 -0.00000 -0.00000 0.00002 0.00002 1.11202 D44 -0.98805 -0.00000 0.00000 0.00001 0.00002 -0.98804 D45 -0.97526 0.00000 -0.00002 0.00008 0.00006 -0.97520 D46 -3.06144 -0.00000 -0.00001 0.00006 0.00004 -3.06140 D47 1.12169 -0.00000 -0.00001 0.00005 0.00004 1.12173 D48 -3.09855 -0.00000 -0.00001 0.00006 0.00005 -3.09850 D49 0.04849 -0.00000 -0.00000 0.00002 0.00002 0.04851 D50 1.12785 -0.00000 -0.00002 0.00008 0.00006 1.12792 D51 -2.00829 -0.00000 -0.00001 0.00004 0.00004 -2.00825 D52 -0.98783 0.00000 -0.00000 0.00005 0.00005 -0.98778 D53 2.15921 0.00000 0.00001 0.00002 0.00002 2.15923 D54 1.12766 -0.00000 -0.00002 0.00005 0.00004 1.12769 D55 -0.97697 -0.00000 -0.00002 0.00005 0.00004 -0.97693 D56 -3.06425 -0.00000 -0.00002 0.00006 0.00004 -3.06421 D57 -1.08051 0.00000 -0.00001 0.00005 0.00004 -1.08047 D58 3.09805 0.00000 -0.00002 0.00005 0.00004 3.09809 D59 1.01077 0.00000 -0.00002 0.00006 0.00005 1.01081 D60 -3.12104 -0.00000 -0.00002 0.00007 0.00005 -3.12099 D61 1.05752 -0.00000 -0.00002 0.00007 0.00005 1.05757 D62 -1.02976 0.00000 -0.00002 0.00008 0.00006 -1.02970 D63 1.96443 -0.00000 -0.00001 -0.00011 -0.00012 1.96431 D64 -1.21616 -0.00000 0.00001 -0.00008 -0.00007 -1.21623 D65 -2.13005 -0.00000 -0.00001 -0.00012 -0.00012 -2.13018 D66 0.97254 0.00000 0.00001 -0.00008 -0.00007 0.97247 D67 -0.07266 -0.00000 -0.00000 -0.00011 -0.00012 -0.07278 D68 3.02994 0.00000 0.00002 -0.00008 -0.00006 3.02987 D69 -0.00041 -0.00000 0.00000 -0.00003 -0.00002 -0.00043 D70 -3.14116 -0.00000 0.00000 -0.00002 -0.00002 -3.14118 D71 3.13597 -0.00000 -0.00000 0.00000 0.00000 3.13598 D72 -0.00478 0.00000 -0.00000 0.00001 0.00001 -0.00477 D73 3.14079 0.00000 -0.00001 0.00003 0.00002 3.14081 D74 0.00688 0.00000 -0.00001 0.00003 0.00002 0.00691 D75 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12962 0.00000 0.00000 -0.00000 0.00000 -3.12962 D77 -3.13890 -0.00000 0.00000 -0.00001 -0.00000 -3.13890 D78 0.00287 -0.00000 0.00000 -0.00001 -0.00001 0.00286 D79 0.00187 -0.00000 0.00000 -0.00001 -0.00001 0.00186 D80 -3.13954 -0.00000 0.00000 -0.00002 -0.00001 -3.13956 D81 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D82 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D83 3.13275 -0.00000 0.00000 -0.00001 -0.00001 3.13274 D84 -0.00770 -0.00000 0.00000 -0.00000 -0.00000 -0.00770 D85 0.00033 -0.00000 -0.00001 -0.00009 -0.00010 0.00024 D86 -3.13796 -0.00000 0.00000 -0.00002 -0.00002 -3.13798 D87 3.13896 -0.00000 -0.00001 -0.00005 -0.00006 3.13890 D88 0.00066 0.00000 0.00000 0.00002 0.00002 0.00068 D89 -3.07053 0.00000 -0.00000 0.00007 0.00007 -3.07046 D90 0.07181 0.00000 -0.00000 0.00006 0.00006 0.07186 D91 0.07415 0.00000 0.00000 0.00003 0.00003 0.07418 D92 -3.06670 -0.00000 0.00000 0.00002 0.00002 -3.06669 D93 -3.14142 -0.00000 0.00000 -0.00001 -0.00001 -3.14143 D94 0.00177 0.00000 -0.00000 0.00000 0.00000 0.00177 D95 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14001 0.00000 -0.00000 0.00001 0.00001 -3.14000 D97 3.14103 0.00000 -0.00000 0.00001 0.00001 3.14104 D98 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D99 -0.00169 0.00000 -0.00000 0.00001 0.00001 -0.00168 D100 3.13829 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D101 -3.13782 -0.00000 -0.00000 -0.00001 -0.00001 -3.13783 D102 0.00915 -0.00000 -0.00000 -0.00000 -0.00000 0.00915 D103 0.00304 0.00000 0.00000 0.00001 0.00001 0.00305 D104 -3.13317 0.00000 -0.00000 0.00001 0.00001 -3.13316 D105 3.13850 0.00000 0.00000 0.00001 0.00001 3.13851 D106 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D107 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D108 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D109 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D111 3.13462 -0.00000 -0.00000 -0.00001 -0.00001 3.13461 D112 -0.00437 -0.00000 0.00000 -0.00001 -0.00001 -0.00438 D113 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D114 -3.14026 0.00000 -0.00000 0.00000 0.00000 -3.14025 D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13861 -0.00000 -0.00000 -0.00000 -0.00000 3.13861 D120 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D121 0.00104 0.00000 -0.00000 0.00000 0.00000 0.00104 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000844 0.000006 NO RMS Displacement 0.000171 0.000004 NO Predicted change in Energy=-5.083745D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759252 -1.788903 2.573215 2 9 0 -3.574727 -1.117947 1.751820 3 9 0 -7.052669 -1.122700 -1.405118 4 8 0 -0.882107 0.261965 -1.288688 5 7 0 -2.111389 2.063626 0.701999 6 7 0 1.548868 -1.025111 0.243725 7 7 0 -1.791166 2.766955 -0.420233 8 7 0 -3.438786 3.816338 0.722112 9 7 0 8.657556 1.019295 -1.649115 10 6 0 -1.570874 -0.221903 -0.151477 11 6 0 -0.894440 -1.581225 0.257287 12 6 0 -1.432167 0.809447 1.004611 13 6 0 -3.057743 -0.467895 -0.480302 14 6 0 -0.816472 -2.551505 -0.935875 15 6 0 0.477231 -1.408372 0.870395 16 6 0 -3.986448 -0.899728 0.471701 17 6 0 -3.548759 -0.270420 -1.776991 18 6 0 2.662370 -0.996759 1.066517 19 6 0 -5.327303 -1.127050 0.195895 20 6 0 -4.887067 -0.484993 -2.106258 21 6 0 -3.094572 2.706128 1.362803 22 6 0 2.421633 -1.379568 2.364851 23 6 0 -5.754593 -0.909879 -1.108533 24 6 0 3.956474 -0.572105 0.501972 25 6 0 -2.618217 3.803167 -0.360909 26 6 0 5.141157 -0.601500 1.260413 27 6 0 4.020746 -0.122768 -0.829233 28 6 0 6.349420 -0.193672 0.713329 29 6 0 5.224575 0.286979 -1.387228 30 6 0 6.400527 0.255260 -0.618589 31 6 0 7.645222 0.676545 -1.187388 32 1 0 -1.536828 -2.021192 1.024756 33 1 0 -0.372080 1.022216 1.156535 34 1 0 -1.857952 0.424826 1.930377 35 1 0 -0.164073 -2.148549 -1.711363 36 1 0 -1.808299 -2.720581 -1.362037 37 1 0 -0.415557 -3.514157 -0.607458 38 1 0 -1.063137 1.220908 -1.357240 39 1 0 -2.851106 0.053170 -2.539672 40 1 0 -6.007446 -1.459824 0.970187 41 1 0 -5.254980 -0.328742 -3.113672 42 1 0 -3.515247 2.339412 2.288324 43 1 0 3.110606 -1.440524 3.194100 44 1 0 -2.621588 4.570469 -1.122533 45 1 0 5.125812 -0.950178 2.287237 46 1 0 3.111317 -0.098748 -1.417228 47 1 0 7.255588 -0.222008 1.308329 48 1 0 5.261034 0.632618 -2.414568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461866 0.000000 3 F 8.791876 4.697059 0.000000 4 O 4.670590 4.289411 6.325085 0.000000 5 N 5.155969 3.655939 6.245708 2.952957 0.000000 6 N 2.575538 5.341740 8.758690 3.148728 4.811215 7 N 6.018405 4.794931 6.616860 2.802780 1.362577 8 N 7.243537 5.042415 6.479148 4.818038 2.198723 9 N 9.386013 12.874894 15.857454 9.576462 11.071971 10 C 3.912662 2.905316 5.695009 1.414842 2.498844 11 C 2.853305 3.103577 6.395125 2.405730 3.868291 12 C 3.743562 2.977202 6.413270 2.421058 1.458041 13 C 5.063446 2.381640 4.152528 2.433018 2.949920 14 C 3.921502 4.109350 6.414969 2.836265 5.065460 15 C 1.767465 4.156876 7.871402 3.049502 4.334061 16 C 5.265801 1.362291 3.601927 3.753057 3.514307 17 C 6.307856 3.629254 3.625197 2.762772 3.695835 18 C 2.553329 6.275803 10.025309 4.437870 5.682219 19 C 6.567789 2.343610 2.353752 4.888059 4.558362 20 C 7.448394 4.124031 2.363916 4.155247 4.699591 21 C 6.043373 3.873685 6.163429 4.230761 1.347634 22 C 1.724668 6.033289 10.200051 5.192078 5.930342 23 C 7.533799 3.602323 1.348428 5.014658 5.039117 24 C 3.999109 7.653695 11.186661 5.226280 6.618614 25 C 7.161538 5.440211 6.709613 4.051538 2.100631 26 C 4.725936 8.744989 12.492642 6.597211 7.746880 27 C 4.999000 8.083528 11.133375 4.939340 6.687905 28 C 6.103599 10.021050 13.600254 7.517357 8.756759 29 C 6.319296 9.447494 12.357922 6.107528 7.831840 30 C 6.796337 10.344574 13.546434 7.313400 8.801525 31 C 8.224180 11.736540 14.809209 8.538001 10.034203 32 H 2.779149 2.344675 6.093938 3.315643 4.137636 33 H 3.345039 3.897642 7.469472 2.610981 2.077579 34 H 3.487634 2.315027 6.364390 3.367666 2.063689 35 H 4.397668 4.968736 6.971292 2.550452 5.230562 36 H 4.790256 3.922347 5.482564 3.123907 5.219267 37 H 3.804387 4.613931 7.099759 3.865338 5.975131 38 H 5.275276 4.630829 6.431896 0.978286 2.459567 39 H 6.524533 4.506888 4.508106 2.342117 3.885556 40 H 6.961767 2.577975 2.616910 5.859708 5.259837 41 H 8.404984 5.207601 2.604076 4.775094 5.492262 42 H 5.949410 3.499244 6.175848 4.903491 2.136188 43 H 2.456772 6.846743 11.160017 6.239840 6.764530 44 H 8.095075 6.444258 7.219869 4.649366 3.142209 45 H 4.455568 8.718612 12.727084 7.095887 7.998317 46 H 4.930767 7.468923 10.215442 4.011742 6.036857 47 H 6.801285 10.876355 14.591102 8.555747 9.660850 48 H 7.141973 9.924411 12.479080 6.256451 8.131015 6 7 8 9 10 6 N 0.000000 7 N 5.096707 0.000000 8 N 6.967436 2.262920 0.000000 9 N 7.635174 10.664908 12.639923 0.000000 10 C 3.245631 3.008991 4.534273 10.411738 0.000000 11 C 2.505833 4.491082 5.985269 10.081553 1.572390 12 C 3.582055 2.447631 3.625978 10.434980 1.555462 13 C 4.696336 3.474490 4.466055 11.867017 1.542536 14 C 3.052240 5.431568 7.083422 10.149706 2.571274 15 C 1.299235 4.923890 6.531061 8.897146 2.578113 16 C 5.541428 4.365704 4.754358 12.963462 2.585110 17 C 5.535219 3.762389 4.791576 12.274928 2.560601 18 C 1.384802 6.017470 7.778729 6.883414 4.472613 19 C 6.877093 5.295956 5.317940 14.268397 3.879525 20 C 6.872802 4.796087 5.347770 13.635567 3.858435 21 C 6.061024 2.209476 1.327228 12.248656 3.631537 22 C 2.320891 6.534372 8.002533 7.794434 4.859240 23 C 7.428487 5.449919 5.572374 14.550738 4.346581 24 C 2.463427 6.710823 8.602137 5.409242 5.576847 25 C 6.406438 1.327128 1.358838 11.685567 4.164370 26 C 3.757345 7.888483 9.665531 4.843283 6.869418 27 C 2.841767 6.503545 8.577169 4.845258 5.633418 28 C 4.894601 8.736099 10.577771 3.518511 7.967418 29 C 4.229942 7.503731 9.589552 3.519976 6.925617 30 C 5.091319 8.570401 10.549446 2.596134 7.999320 31 C 6.489163 9.695553 11.677316 1.164255 9.317550 32 H 3.335222 5.007896 6.147014 10.969030 2.149913 33 H 2.952086 2.746655 4.171394 9.455475 2.166988 34 H 4.068603 3.318944 3.932085 11.123941 2.198814 35 H 2.831721 5.336349 7.226715 9.373379 2.850316 36 H 4.089457 5.567795 7.052197 11.117698 2.786615 37 H 3.283113 6.432707 8.040138 10.196010 3.518752 38 H 3.798718 1.948915 4.087012 9.727164 1.947656 39 H 5.316931 3.602794 5.014582 11.583427 2.723625 40 H 7.603592 6.129922 5.873452 15.101956 4.740648 41 H 7.619015 5.369913 5.932410 14.054209 4.728494 42 H 6.414488 3.239062 2.154107 12.861697 4.036526 43 H 3.363972 7.402272 8.754419 7.763768 5.881682 44 H 7.111250 2.106060 2.153890 11.836689 5.001377 45 H 4.120205 8.306146 9.925806 5.643306 7.164030 46 H 2.461333 5.765466 7.925183 5.662557 4.851826 47 H 5.860461 9.683263 11.446463 3.500403 8.946366 48 H 4.857444 7.633236 9.780680 3.503112 7.247535 11 12 13 14 15 11 C 0.000000 12 C 2.561827 0.000000 13 C 2.542326 2.545402 0.000000 14 C 1.539856 3.929449 3.093909 0.000000 15 C 1.512370 2.929597 3.899349 2.498607 0.000000 16 C 3.173472 3.119235 1.398315 3.841664 4.510223 17 C 3.591922 3.658331 1.400534 3.657351 4.950978 18 C 3.694232 4.475651 5.949121 4.304550 2.232201 19 C 4.456492 4.424492 2.458176 4.863905 5.850360 20 C 4.767509 4.825911 2.447539 4.712750 6.203933 21 C 4.944102 2.547408 3.670534 6.173845 5.470772 22 C 3.934314 4.636142 6.240962 4.770068 2.452534 23 C 5.092863 5.109288 2.804108 5.206706 6.557460 24 C 4.960802 5.585587 7.083429 5.363436 3.597250 25 C 5.687289 3.497673 4.295278 6.630138 6.185309 26 C 6.196334 6.727912 8.382715 6.642255 4.749249 27 C 5.240866 5.828059 7.095483 5.413762 4.134974 28 C 7.389641 7.851382 9.486553 7.721999 5.998564 29 C 6.605827 7.092678 8.365951 6.689915 5.523436 30 C 7.573399 8.018291 9.486883 7.750076 6.330101 31 C 8.950443 9.339246 10.787176 9.060012 7.743477 32 H 1.093271 2.832645 2.644071 2.155045 2.110879 33 H 2.803465 1.091850 3.480296 4.164991 2.590552 34 H 2.784210 1.089159 2.836869 4.261293 3.152340 35 H 2.175057 4.211213 3.565591 1.090588 2.761269 36 H 2.180706 4.266568 2.722712 1.092667 3.453881 37 H 2.171022 4.725020 4.034480 1.093292 2.723133 38 H 3.238380 2.425659 2.756724 3.803879 3.774679 39 H 3.784543 3.891951 2.134294 3.673722 4.984224 40 H 5.163894 5.107245 3.433451 5.636581 6.485649 41 H 5.652114 5.733205 3.432470 5.420686 7.063756 42 H 5.134699 2.885815 3.969329 6.449799 5.656525 43 H 4.968406 5.522048 7.245396 5.806282 3.512164 44 H 6.536840 4.481601 5.097824 7.349544 7.022889 45 H 6.384540 6.910029 8.652309 6.947190 4.881259 46 H 4.587791 5.228133 6.250713 4.655669 3.726492 47 H 8.329173 8.754041 10.470170 8.696043 6.895315 48 H 7.066100 7.518045 8.611305 7.018637 6.151536 16 17 18 19 20 16 C 0.000000 17 C 2.375756 0.000000 18 C 6.676077 6.869587 0.000000 19 C 1.387673 2.790934 8.038024 0.000000 20 C 2.762063 1.394821 8.205023 2.430217 0.000000 21 C 3.819909 4.350222 6.851389 4.586940 5.042884 22 C 6.699087 7.350554 1.374834 8.050723 8.614416 23 C 2.371409 2.391955 8.693886 1.389702 1.388735 24 C 7.949734 7.849408 1.474363 9.305384 9.220557 25 C 4.968151 4.411951 7.277461 5.652983 5.155797 26 C 9.166471 9.211410 2.517581 10.535562 10.578910 27 C 8.149310 7.630036 2.490564 9.457563 9.006172 28 C 10.362774 10.206936 3.789991 11.725391 11.588511 29 C 9.471369 8.799659 3.772763 10.763265 10.166525 30 C 10.507711 10.030280 4.287301 11.837067 11.409246 31 C 11.854660 11.249426 5.719164 13.170149 12.619499 32 H 2.750307 3.868184 4.322554 3.981733 4.836037 33 H 4.150486 4.513067 3.645854 5.486020 5.770841 34 H 2.900461 4.133615 4.816686 4.177696 5.128131 35 H 4.575574 3.871405 4.126986 5.598218 5.022951 36 H 3.379710 3.033921 5.371807 4.165320 3.876923 37 H 4.555336 4.659033 4.314293 5.519864 5.605054 38 H 4.048193 2.928919 4.967096 5.109623 4.253653 39 H 3.356395 1.083103 6.671234 3.873990 2.150024 40 H 2.155604 3.873862 8.682708 1.082987 3.416147 41 H 3.845790 2.168250 8.978010 3.405255 1.083816 42 H 3.743552 4.831059 7.126416 4.436008 5.401065 43 H 7.620505 8.392141 2.219111 8.960235 9.642074 44 H 5.858966 4.972139 7.981615 6.443669 5.626527 45 H 9.291502 9.603552 2.749705 10.661736 10.944265 46 H 7.388362 6.671995 2.678986 8.652739 8.037294 47 H 11.293477 11.236345 4.664372 12.664350 12.616364 48 H 9.807883 8.878876 4.639598 11.046440 10.214111 21 22 23 24 25 21 C 0.000000 22 C 6.937256 0.000000 23 C 5.124327 8.895823 0.000000 24 C 7.823368 2.545202 9.849500 0.000000 25 C 2.097997 7.725969 5.710394 7.944440 0.000000 26 C 8.875704 3.036608 11.154568 1.406972 9.068499 27 C 7.964635 3.786672 9.810953 1.406464 7.727103 28 C 9.900487 4.422826 12.261292 2.431887 9.876600 29 C 9.089728 4.971113 11.047727 2.432115 8.655997 30 C 10.004477 5.234995 12.220660 2.813109 9.694936 31 C 11.223450 6.643183 13.493628 4.244988 10.760902 32 H 4.988827 4.228114 4.855458 5.705219 6.083800 33 H 3.207814 3.877296 6.151014 4.659044 3.883485 34 H 2.656258 4.664702 5.118616 6.069741 4.152251 35 H 6.450287 4.888018 5.757745 4.935882 6.577953 36 H 6.207127 5.794853 4.349270 6.428303 6.649625 37 H 7.053438 4.630414 5.961429 5.385273 7.645635 38 H 3.705569 5.723640 5.158669 5.645180 3.174746 39 H 4.725122 7.342265 3.377256 7.482360 4.343239 40 H 5.098445 8.544056 2.165052 10.014338 6.399825 41 H 5.823799 9.489407 2.146606 9.898636 5.621646 42 H 1.080757 7.005941 5.206842 8.215509 3.156846 43 H 7.684568 1.079839 9.868434 2.952490 8.541299 44 H 3.142671 8.543937 6.312696 8.506232 1.081127 45 H 9.044217 2.739158 11.398074 2.167363 9.464510 46 H 7.355879 4.052195 8.908288 2.149810 7.012012 47 H 10.756521 5.081664 13.250630 3.414225 10.792609 48 H 9.401283 5.912186 11.199512 3.414592 8.737992 26 27 28 29 30 26 C 0.000000 27 C 2.418910 0.000000 28 C 1.387633 2.794145 0.000000 29 C 2.793986 1.388688 2.430770 0.000000 30 C 2.418821 2.418808 1.406470 1.405231 0.000000 31 C 3.727662 3.728807 2.459492 2.459925 1.431879 32 H 6.831292 6.158565 8.101218 7.540682 8.419289 33 H 5.748306 4.954915 6.844953 6.191433 7.043258 34 H 7.105612 6.517238 8.320138 7.822255 8.644561 35 H 6.274574 4.732298 7.219852 5.922362 7.075763 36 H 7.724162 6.403926 8.788674 7.649010 8.763171 37 H 6.545960 5.588514 7.650818 6.846004 7.788943 38 H 6.976141 5.284896 7.825235 6.356764 7.562034 39 H 8.873866 7.083706 9.761794 8.160846 9.451143 40 H 11.185361 10.275712 12.424221 11.608920 12.626302 41 H 11.282140 9.555113 12.219914 10.638646 11.933874 42 H 9.199940 8.518960 10.305764 9.700858 10.541176 43 H 2.926815 4.330363 4.266003 5.333076 5.313743 44 H 9.627456 8.138372 10.322132 8.943188 10.013667 45 H 1.084518 3.408543 2.132301 3.878403 3.394378 46 H 3.397465 1.083224 3.877318 2.148381 3.403240 47 H 2.148750 3.878559 1.084421 3.413226 2.161464 48 H 3.878518 2.149933 3.413367 1.084538 2.160181 31 32 33 34 35 31 C 0.000000 32 H 9.822495 0.000000 33 H 8.360059 3.261340 0.000000 34 H 10.004705 2.627978 1.778629 0.000000 35 H 8.321104 3.063825 4.280404 4.770089 0.000000 36 H 10.046890 2.501924 4.734391 4.553684 1.775593 37 H 9.103541 2.479983 4.867468 4.902723 1.773904 38 H 8.727009 4.050863 2.614594 3.474751 3.505276 39 H 10.601422 4.328446 4.554840 4.594107 3.571247 40 H 13.986227 4.506055 6.160569 4.657486 6.466070 41 H 13.081910 5.815120 6.625894 6.127813 5.585294 42 H 11.806852 4.952333 3.591023 2.557419 6.882561 43 H 6.651478 5.161576 4.727140 5.455555 5.940402 44 H 10.980630 7.016947 4.779596 5.204782 7.178530 45 H 4.589844 6.865254 5.949424 7.126776 6.738529 46 H 4.605452 5.591452 4.473798 6.014501 3.875097 47 H 2.681010 8.979090 7.729971 9.157616 8.239021 48 H 2.681837 8.067378 6.681058 8.342762 6.136870 36 37 38 39 40 36 H 0.000000 37 H 1.771688 0.000000 38 H 4.011312 4.837600 0.000000 39 H 3.188725 4.731930 2.441022 0.000000 40 H 4.966046 6.162667 6.086824 4.956888 0.000000 41 H 4.546288 6.312526 4.801877 2.500789 4.303888 42 H 6.468565 7.228962 4.533655 5.383078 4.731039 43 H 6.825873 5.584409 6.724436 8.405311 9.385363 44 H 7.340178 8.396014 3.701812 4.739932 7.225506 45 H 8.033270 6.757221 7.503261 9.377472 11.222469 46 H 5.574915 4.975901 4.378488 6.069056 9.523871 47 H 9.773830 8.564751 8.853725 10.817952 13.324962 48 H 7.894760 7.258449 6.438880 8.133771 11.950461 41 42 43 44 45 41 H 0.000000 42 H 6.271147 0.000000 43 H 10.535990 7.681814 0.000000 44 H 5.907763 4.172552 9.360737 0.000000 45 H 11.718228 9.246042 2.263603 10.105755 0.000000 46 H 8.539658 7.974151 4.802573 7.399637 4.301881 47 H 13.269507 11.114501 4.713999 11.244355 2.454473 48 H 10.582983 10.102151 6.354480 8.905715 4.962912 46 47 48 46 H 0.000000 47 H 4.961737 0.000000 48 H 2.480094 4.309129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691995 0.0622147 0.0589925 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2290362963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= -0.000018 0.000017 0.000030 Rot= 1.000000 0.000005 -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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2422 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3164 597. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 5 cycles NFock= 5 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 0.000002539 -0.000006336 -0.000002022 2 9 0.000001110 -0.000002114 -0.000001879 3 9 0.000002635 0.000000675 0.000000843 4 8 0.000002593 0.000002431 0.000001518 5 7 0.000005858 -0.000001598 -0.000001847 6 7 0.000003770 0.000002462 -0.000007026 7 7 -0.000001704 -0.000003467 0.000003647 8 7 0.000000199 0.000004004 0.000008384 9 7 0.000004481 0.000003809 -0.000002196 10 6 -0.000000126 0.000003995 -0.000004042 11 6 0.000000084 -0.000001584 0.000000480 12 6 -0.000000278 0.000000682 0.000005482 13 6 -0.000000326 -0.000000733 0.000004783 14 6 0.000000519 0.000001654 -0.000001358 15 6 -0.000003238 -0.000000785 0.000003036 16 6 -0.000002763 -0.000001239 -0.000002166 17 6 -0.000000578 0.000000150 -0.000000389 18 6 -0.000001337 -0.000005749 -0.000003412 19 6 0.000005767 -0.000000748 0.000003539 20 6 0.000001412 0.000001697 -0.000000065 21 6 -0.000006583 -0.000002858 0.000001412 22 6 -0.000000000 0.000003405 -0.000000118 23 6 -0.000005987 -0.000000099 -0.000003499 24 6 -0.000000314 0.000000106 -0.000000668 25 6 -0.000001249 -0.000001231 0.000003043 26 6 -0.000000797 -0.000001940 0.000002075 27 6 0.000000397 0.000001346 -0.000000087 28 6 0.000005271 0.000000813 0.000000290 29 6 -0.000001228 0.000003001 -0.000003738 30 6 0.000000290 0.000001014 -0.000000529 31 6 -0.000007366 0.000000131 0.000003301 32 1 -0.000001015 0.000000047 -0.000003049 33 1 -0.000000093 -0.000002315 0.000001162 34 1 0.000001880 -0.000001751 0.000000118 35 1 0.000000214 0.000001125 -0.000002527 36 1 0.000000297 0.000001520 -0.000001344 37 1 0.000000202 0.000001118 -0.000002394 38 1 -0.000001242 -0.000000861 0.000001736 39 1 -0.000001629 0.000001619 0.000000164 40 1 -0.000000827 -0.000001544 -0.000001203 41 1 -0.000000415 0.000002190 0.000000136 42 1 0.000000916 -0.000003281 0.000001411 43 1 -0.000001133 -0.000002163 -0.000001085 44 1 -0.000000040 0.000000197 0.000004535 45 1 0.000000805 -0.000000528 -0.000003517 46 1 0.000000035 0.000001546 -0.000000248 47 1 -0.000000605 -0.000000314 -0.000001530 48 1 -0.000000400 0.000002501 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008384 RMS 0.000002581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005418 RMS 0.000001201 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= -3.54D-09 DEPred=-5.08D-09 R= 6.97D-01 Trust test= 6.97D-01 RLast= 7.30D-04 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00068 0.00240 0.00323 0.00434 0.00615 Eigenvalues --- 0.00724 0.00961 0.01225 0.01330 0.01460 Eigenvalues --- 0.01738 0.01772 0.01849 0.01997 0.02017 Eigenvalues --- 0.02081 0.02088 0.02105 0.02115 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02166 0.02188 Eigenvalues --- 0.02197 0.02227 0.02234 0.02236 0.02265 Eigenvalues --- 0.02390 0.02437 0.02472 0.02891 0.03765 Eigenvalues --- 0.04795 0.04979 0.05144 0.05362 0.05520 Eigenvalues --- 0.05623 0.05796 0.05865 0.06352 0.06924 Eigenvalues --- 0.07521 0.08216 0.08280 0.09405 0.12823 Eigenvalues --- 0.14443 0.15112 0.15974 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16031 0.16114 0.16158 0.16312 0.17257 Eigenvalues --- 0.17927 0.19024 0.19194 0.20540 0.21965 Eigenvalues --- 0.22399 0.22734 0.23401 0.23758 0.23889 Eigenvalues --- 0.24269 0.24490 0.24917 0.24997 0.25024 Eigenvalues --- 0.25164 0.25442 0.25686 0.25780 0.26240 Eigenvalues --- 0.26617 0.27420 0.28163 0.28671 0.30160 Eigenvalues --- 0.31101 0.31740 0.33113 0.34154 0.34426 Eigenvalues --- 0.34530 0.34649 0.34669 0.34800 0.35063 Eigenvalues --- 0.35241 0.35435 0.35446 0.35532 0.35626 Eigenvalues --- 0.35639 0.35657 0.35683 0.35923 0.36130 Eigenvalues --- 0.36384 0.40877 0.41154 0.41284 0.41539 Eigenvalues --- 0.42036 0.42524 0.43790 0.44251 0.45090 Eigenvalues --- 0.45676 0.46143 0.46496 0.46960 0.47108 Eigenvalues --- 0.47384 0.47862 0.48150 0.49341 0.51137 Eigenvalues --- 0.51332 0.52974 0.54276 0.54717 0.59936 Eigenvalues --- 0.62202 0.65082 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.45967174D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97692 0.02308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012749 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 3.34003 -0.00000 0.00000 -0.00001 -0.00000 3.34002 R2 3.25915 -0.00000 -0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54816 -0.00000 -0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 -0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 -0.00000 -0.00000 1.84869 R7 2.57490 -0.00000 -0.00000 -0.00001 -0.00001 2.57489 R8 2.75530 -0.00000 -0.00000 -0.00000 -0.00000 2.75529 R9 2.54666 0.00000 0.00000 0.00000 0.00000 2.54666 R10 2.45520 0.00001 -0.00000 0.00001 0.00001 2.45521 R11 2.61690 0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 0.00000 -0.00000 0.00000 0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56783 0.00000 0.00000 0.00000 0.00000 2.56783 R15 2.20012 0.00001 0.00000 0.00000 0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97138 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 2.90991 -0.00000 -0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 -0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R25 2.64662 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62232 -0.00000 0.00000 -0.00001 -0.00000 2.62232 R30 2.63583 -0.00000 -0.00000 0.00000 0.00000 2.63583 R31 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 0.00000 -0.00000 0.00000 0.00000 2.59806 R33 2.78614 0.00000 -0.00000 0.00000 0.00000 2.78614 R34 2.62616 0.00000 -0.00000 0.00001 0.00001 2.62616 R35 2.04655 0.00000 -0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 -0.00000 0.00000 2.62433 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 0.00000 -0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 -0.00000 0.00000 0.00000 2.65783 R42 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 0.00000 -0.00000 0.00000 0.00000 2.65784 R48 2.04926 -0.00000 -0.00000 -0.00000 -0.00000 2.04926 R49 2.65550 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 -0.00000 -0.00000 -0.00000 -0.00000 2.04948 R51 2.70586 -0.00000 0.00000 -0.00001 -0.00000 2.70585 A1 1.55710 -0.00000 -0.00000 -0.00000 -0.00000 1.55710 A2 1.87703 -0.00000 0.00000 -0.00001 -0.00001 1.87702 A3 2.10071 0.00000 -0.00000 0.00001 0.00001 2.10072 A4 1.90627 0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27601 -0.00000 0.00000 -0.00001 -0.00001 2.27600 A6 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A7 1.79236 -0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 -0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 0.00000 0.00000 0.00000 0.00000 1.87044 A10 1.90417 -0.00000 0.00000 0.00000 0.00000 1.90417 A11 1.93098 0.00000 0.00000 0.00002 0.00002 1.93100 A12 1.91944 -0.00000 -0.00000 -0.00002 -0.00002 1.91943 A13 1.90946 -0.00000 -0.00000 -0.00001 -0.00001 1.90945 A14 1.92851 0.00000 -0.00000 0.00000 0.00000 1.92851 A15 1.94451 0.00000 -0.00000 0.00001 0.00001 1.94452 A16 1.97878 -0.00000 0.00000 -0.00001 -0.00001 1.97877 A17 1.85211 -0.00000 -0.00000 -0.00001 -0.00001 1.85210 A18 1.91794 -0.00000 -0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 -0.00000 -0.00000 0.00000 0.00000 1.89665 A20 1.86955 0.00000 0.00000 0.00001 0.00002 1.86957 A21 1.95470 -0.00000 -0.00000 -0.00001 -0.00001 1.95469 A22 1.88972 0.00000 -0.00000 0.00001 0.00001 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89569 -0.00000 -0.00000 -0.00000 -0.00000 1.89569 A25 1.94200 0.00000 0.00000 0.00000 0.00000 1.94200 A26 1.90721 -0.00000 -0.00000 -0.00001 -0.00001 1.90720 A27 2.14636 0.00000 0.00000 -0.00000 -0.00000 2.14636 A28 2.10926 0.00000 -0.00000 0.00000 0.00000 2.10927 A29 2.02755 -0.00000 -0.00000 -0.00000 -0.00000 2.02755 A30 1.92671 0.00000 0.00000 0.00001 0.00001 1.92672 A31 1.93237 -0.00000 0.00000 -0.00000 -0.00000 1.93237 A32 1.91838 -0.00000 0.00000 -0.00001 -0.00001 1.91837 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89607 0.00000 -0.00000 0.00000 0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97860 0.00000 -0.00000 0.00001 0.00001 1.97861 A37 2.10677 0.00000 -0.00000 0.00001 0.00001 2.10678 A38 2.19724 -0.00000 0.00000 -0.00001 -0.00001 2.19722 A39 2.08116 -0.00000 -0.00000 -0.00001 -0.00001 2.08116 A40 2.04043 0.00000 -0.00000 0.00000 0.00000 2.04043 A41 2.16160 0.00000 0.00000 0.00000 0.00000 2.16160 A42 2.13324 0.00000 0.00000 0.00000 0.00000 2.13325 A43 2.05811 0.00000 0.00000 0.00001 0.00001 2.05811 A44 2.09181 -0.00000 -0.00000 -0.00001 -0.00001 2.09180 A45 1.99830 0.00000 -0.00000 0.00001 0.00001 1.99830 A46 2.07621 0.00000 -0.00000 0.00000 0.00000 2.07621 A47 2.20868 -0.00000 0.00000 -0.00001 -0.00001 2.20867 A48 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 A49 2.11189 0.00000 -0.00000 0.00001 0.00001 2.11189 A50 2.12470 -0.00000 0.00000 -0.00001 -0.00001 2.12469 A51 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A52 2.12111 0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09422 0.00000 -0.00000 0.00000 0.00000 2.09422 A54 1.92977 0.00000 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000678 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-1.520269D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759255 -1.788733 2.573292 2 9 0 -3.574780 -1.117917 1.751777 3 9 0 -7.052593 -1.122804 -1.405303 4 8 0 -0.882036 0.262000 -1.288614 5 7 0 -2.111448 2.063623 0.702041 6 7 0 1.548870 -1.025137 0.243731 7 7 0 -1.791245 2.766950 -0.420193 8 7 0 -3.438792 3.816378 0.722221 9 7 0 8.657550 1.019191 -1.649214 10 6 0 -1.570864 -0.221878 -0.151444 11 6 0 -0.894445 -1.581196 0.257354 12 6 0 -1.432210 0.809456 1.004664 13 6 0 -3.057719 -0.467890 -0.480329 14 6 0 -0.816489 -2.551514 -0.935774 15 6 0 0.477231 -1.408332 0.870446 16 6 0 -3.986457 -0.899723 0.471641 17 6 0 -3.548683 -0.270465 -1.777046 18 6 0 2.662370 -0.996719 1.066523 19 6 0 -5.327293 -1.127078 0.195784 20 6 0 -4.886973 -0.485071 -2.106368 21 6 0 -3.094603 2.706138 1.362876 22 6 0 2.421619 -1.379346 2.364909 23 6 0 -5.754536 -0.909947 -1.108670 24 6 0 3.956476 -0.572108 0.501951 25 6 0 -2.618266 3.803185 -0.360834 26 6 0 5.141201 -0.601677 1.260323 27 6 0 4.020706 -0.122635 -0.829211 28 6 0 6.349463 -0.193870 0.713218 29 6 0 5.224530 0.287089 -1.387230 30 6 0 6.400521 0.255206 -0.618654 31 6 0 7.645212 0.676465 -1.187474 32 1 0 -1.536844 -2.021125 1.024834 33 1 0 -0.372130 1.022237 1.156623 34 1 0 -1.858011 0.424814 1.930411 35 1 0 -0.164094 -2.148593 -1.711285 36 1 0 -1.808321 -2.720601 -1.361917 37 1 0 -0.415577 -3.514154 -0.607322 38 1 0 -1.063121 1.220929 -1.357196 39 1 0 -2.851008 0.053111 -2.539711 40 1 0 -6.007468 -1.459848 0.970049 41 1 0 -5.254843 -0.328857 -3.113804 42 1 0 -3.515259 2.339414 2.288401 43 1 0 3.110575 -1.440165 3.194181 44 1 0 -2.621632 4.570494 -1.122451 45 1 0 5.125889 -0.950489 2.287100 46 1 0 3.111246 -0.098492 -1.417153 47 1 0 7.255664 -0.222341 1.308161 48 1 0 5.260959 0.632837 -2.414533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461921 0.000000 3 F 8.791908 4.697059 0.000000 4 O 4.670510 4.289408 6.325114 0.000000 5 N 5.155886 3.655883 6.245729 2.952966 0.000000 6 N 2.575544 5.341779 8.758654 3.148667 4.811279 7 N 6.018326 4.794856 6.616828 2.802783 1.362574 8 N 7.243434 5.042395 6.479308 4.818098 2.198727 9 N 9.386003 12.874932 15.857371 9.576381 11.072062 10 C 3.912631 2.905308 5.695013 1.414842 2.498836 11 C 2.853308 3.103566 6.395102 2.405731 3.868274 12 C 3.743488 2.977172 6.413288 2.421059 1.458039 13 C 5.063450 2.381635 4.152529 2.433036 2.949913 14 C 3.921524 4.109294 6.414878 2.836310 5.065456 15 C 1.767464 4.156907 7.871391 3.049451 4.334061 16 C 5.265839 1.362290 3.601926 3.753070 3.514280 17 C 6.307846 3.629249 3.625197 2.762806 3.695875 18 C 2.553328 6.275850 10.025283 4.437775 5.682241 19 C 6.567831 2.343609 2.353753 4.888076 4.558347 20 C 7.448398 4.124030 2.363917 4.155280 4.699632 21 C 6.043277 3.873656 6.163545 4.230800 1.347636 22 C 1.724667 6.033330 10.200049 5.191954 5.930249 23 C 7.533829 3.602325 1.348425 5.014688 5.039135 24 C 3.999107 7.653744 11.186621 5.226190 6.618672 25 C 7.161445 5.440156 6.709660 4.051576 2.100630 26 C 4.725932 8.745076 12.492627 6.597151 7.747026 27 C 4.998997 8.083532 11.133290 4.939217 6.687882 28 C 6.103597 10.021131 13.600226 7.517295 8.756907 29 C 6.319292 9.447501 12.357826 6.107414 7.831839 30 C 6.796329 10.344614 13.546364 7.313311 8.801603 31 C 8.224169 11.736576 14.809128 8.537913 10.034285 32 H 2.779173 2.344656 6.093933 3.315641 4.137575 33 H 3.344927 3.897619 7.469488 2.610967 2.077584 34 H 3.487574 2.315000 6.364416 3.367664 2.063690 35 H 4.397690 4.968689 6.971175 2.550499 5.230592 36 H 4.790271 3.922253 5.482447 3.123985 5.219254 37 H 3.804420 4.613877 7.099669 3.865369 5.975115 38 H 5.275211 4.630803 6.431886 0.978285 2.459589 39 H 6.524507 4.506886 4.508101 2.342163 3.885623 40 H 6.961831 2.577981 2.616903 5.859725 5.259815 41 H 8.404979 5.207601 2.604080 4.775130 5.492319 42 H 5.949305 3.499235 6.176012 4.903525 2.136185 43 H 2.456768 6.846776 11.160016 6.239692 6.764378 44 H 8.094979 6.444199 7.219907 4.649401 3.142207 45 H 4.455564 8.718730 12.727095 7.095845 7.998520 46 H 4.930764 7.468888 10.215330 4.011581 6.036742 47 H 6.801284 10.876459 14.591090 8.555699 9.661045 48 H 7.141970 9.924392 12.478957 6.256324 8.130963 6 7 8 9 10 6 N 0.000000 7 N 5.096772 0.000000 8 N 6.967495 2.262922 0.000000 9 N 7.635172 10.665012 12.639994 0.000000 10 C 3.245633 3.008967 4.534308 10.411725 0.000000 11 C 2.505829 4.491068 5.985282 10.081549 1.572388 12 C 3.582121 2.447633 3.625979 10.435052 1.555461 13 C 4.696324 3.474444 4.466127 11.866981 1.542539 14 C 3.052210 5.431578 7.083464 10.149697 2.571276 15 C 1.299239 4.923892 6.531064 8.897144 2.578105 16 C 5.541437 4.365640 4.754401 12.963456 2.585112 17 C 5.535171 3.762384 4.791732 12.274840 2.560608 18 C 1.384801 6.017492 7.778728 6.883408 4.472593 19 C 6.877087 5.295897 5.318019 14.268369 3.879525 20 C 6.872751 4.796078 5.347953 13.635465 3.858442 21 C 6.061084 2.209474 1.327229 12.248738 3.631559 22 C 2.320895 6.534278 8.002399 7.794421 4.859186 23 C 7.428459 5.449885 5.572520 14.550670 4.346588 24 C 2.463428 6.710883 8.602169 5.409236 5.576834 25 C 6.406498 1.327129 1.358839 11.685657 4.164376 26 C 3.757342 7.888637 9.665663 4.843277 6.869436 27 C 2.841774 6.503520 8.577113 4.845256 5.633371 28 C 4.894601 8.736258 10.577907 3.518503 7.967434 29 C 4.229946 7.503731 9.589516 3.519977 6.925576 30 C 5.091316 8.570488 10.549501 2.596133 7.999304 31 C 6.489158 9.695646 11.677376 1.164257 9.317533 32 H 3.335229 5.007843 6.146985 10.969035 2.149902 33 H 2.952177 2.746682 4.171372 9.455572 2.166985 34 H 4.068672 3.318946 3.932086 11.124030 2.198815 35 H 2.831694 5.336394 7.226788 9.373373 2.850322 36 H 4.089430 5.567796 7.052245 11.117691 2.786620 37 H 3.283071 6.432709 8.040162 10.196000 3.518749 38 H 3.798720 1.948928 4.087070 9.727149 1.947647 39 H 5.316869 3.602829 5.014765 11.583316 2.723638 40 H 7.603602 6.129856 5.873507 15.101951 4.740651 41 H 7.618947 5.369923 5.932629 14.054072 4.728501 42 H 6.414537 3.239057 2.154110 12.861768 4.036550 43 H 3.363975 7.402119 8.754201 7.763751 5.881608 44 H 7.111303 2.106058 2.153893 11.836773 5.001379 45 H 4.120193 8.306355 9.926008 5.643300 7.164068 46 H 2.461346 5.765337 7.925032 5.662557 4.851742 47 H 5.860459 9.683472 11.446657 3.500393 8.946398 48 H 4.857452 7.633178 9.780584 3.503115 7.247476 11 12 13 14 15 11 C 0.000000 12 C 2.561812 0.000000 13 C 2.542319 2.545407 0.000000 14 C 1.539854 3.929444 3.093871 0.000000 15 C 1.512369 2.929601 3.899346 2.498602 0.000000 16 C 3.173463 3.119228 1.398314 3.841605 4.510238 17 C 3.591905 3.658360 1.400535 3.657295 4.950954 18 C 3.694225 4.475676 5.949103 4.304537 2.232197 19 C 4.456474 4.424492 2.458175 4.863825 5.850366 20 C 4.767489 4.825941 2.447542 4.712676 6.203911 21 C 4.944098 2.547405 3.670588 6.173856 5.470772 22 C 3.934312 4.636067 6.240936 4.770098 2.452530 23 C 5.092846 5.109308 2.804112 5.206625 6.557454 24 C 4.960799 5.585640 7.083409 5.363423 3.597250 25 C 5.687291 3.497675 4.295286 6.630171 6.185310 26 C 6.196323 6.728030 8.382724 6.642197 4.749243 27 C 5.240871 5.828051 7.095422 5.413803 4.134980 28 C 7.389634 7.851499 9.486555 7.721952 5.998562 29 C 6.605831 7.092687 8.365891 6.689948 5.523441 30 C 7.573393 8.018355 9.486849 7.750063 6.330098 31 C 8.950436 9.339311 10.787138 9.059999 7.743472 32 H 1.093270 2.832586 2.644072 2.155042 2.110889 33 H 2.803455 1.091850 3.480299 4.165006 2.590554 34 H 2.784180 1.089158 2.836880 4.261258 3.152349 35 H 2.175062 4.211241 3.565541 1.090588 2.761272 36 H 2.180700 4.266552 2.722665 1.092666 3.453874 37 H 2.171015 4.725002 4.034448 1.093292 2.723122 38 H 3.238383 2.425679 2.756705 3.803912 3.774663 39 H 3.784531 3.891997 2.134298 3.673684 4.984191 40 H 5.163881 5.107243 3.433452 5.636502 6.485668 41 H 5.652091 5.733241 3.432473 5.420609 7.063723 42 H 5.134686 2.885801 3.969403 6.449794 5.656516 43 H 4.968403 5.521927 7.245357 5.806330 3.512159 44 H 6.536844 4.481601 5.097824 7.349585 7.022888 45 H 6.384519 6.910189 8.652342 6.947090 4.881245 46 H 4.587804 5.228055 6.250619 4.655765 3.726503 47 H 8.329163 8.754191 10.470189 8.695973 6.895311 48 H 7.066110 7.518019 8.611222 7.018703 6.151545 16 17 18 19 20 16 C 0.000000 17 C 2.375754 0.000000 18 C 6.676091 6.869535 0.000000 19 C 1.387670 2.790931 8.038028 0.000000 20 C 2.762063 1.394821 8.204973 2.430217 0.000000 21 C 3.819939 4.350341 6.851402 4.586998 5.043020 22 C 6.699100 7.350505 1.374835 8.050738 8.614381 23 C 2.371411 2.391955 8.693865 1.389705 1.388735 24 C 7.949745 7.849346 1.474364 9.305381 9.220493 25 C 4.968129 4.412025 7.277468 5.652977 5.155876 26 C 9.166515 9.211373 2.517582 10.535590 10.578869 27 C 8.149279 7.629934 2.490563 9.457516 9.006066 28 C 10.362811 10.206890 3.789994 11.725411 11.588458 29 C 9.471337 8.799551 3.772762 10.763214 10.166410 30 C 10.507708 10.030198 4.287296 11.837045 11.409155 31 C 11.854651 11.249336 5.719157 13.170120 12.619397 32 H 2.750304 3.868183 4.322562 3.981727 4.836036 33 H 4.150481 4.513090 3.645886 5.486020 5.770866 34 H 2.900464 4.133646 4.816731 4.177705 5.128166 35 H 4.575511 3.871322 4.126976 5.598127 5.022845 36 H 3.379617 3.033868 5.371793 4.165203 3.876841 37 H 4.555282 4.658983 4.314278 5.519789 5.604985 38 H 4.048173 2.928916 4.967057 5.109603 4.253649 39 H 3.356394 1.083102 6.671161 3.873986 2.150019 40 H 2.155605 3.873860 8.682734 1.082987 3.416144 41 H 3.845790 2.168250 8.977941 3.405257 1.083817 42 H 3.743615 4.831195 7.126420 4.436111 5.401232 43 H 7.620510 8.392081 2.219113 8.960248 9.642033 44 H 5.858938 4.972204 7.981613 6.443654 5.626598 45 H 9.291573 9.603537 2.749705 10.661792 10.944248 46 H 7.388296 6.671863 2.678983 8.652659 8.037162 47 H 11.293534 11.236313 4.664376 12.664389 12.616325 48 H 9.807826 8.878746 4.639598 11.046363 10.213971 21 22 23 24 25 21 C 0.000000 22 C 6.937143 0.000000 23 C 5.124436 8.895819 0.000000 24 C 7.823415 2.545198 9.849467 0.000000 25 C 2.097996 7.725849 5.710434 7.944484 0.000000 26 C 8.875845 3.036611 11.154561 1.406974 9.068643 27 C 7.964598 3.786661 9.810876 1.406465 7.727056 28 C 9.900631 4.422827 12.261274 2.431889 9.876751 29 C 9.089712 4.971103 11.047641 2.432115 8.655973 30 C 10.004545 5.234985 12.220601 2.813104 9.695006 31 C 11.223524 6.643170 13.493559 4.244980 10.760980 32 H 4.988778 4.228134 4.855458 5.705229 6.083761 33 H 3.207792 3.877188 6.151031 4.659116 3.883488 34 H 2.656256 4.664656 5.118643 6.069812 4.152251 35 H 6.450330 4.888048 5.757641 4.935871 6.578019 36 H 6.207134 5.794876 4.349162 6.428290 6.649659 37 H 7.053431 4.630469 5.961352 5.385255 7.645656 38 H 3.705612 5.723540 5.158659 5.645154 3.174785 39 H 4.725259 7.342195 3.377253 7.482275 4.343355 40 H 5.098484 8.544099 2.165050 10.014359 6.399802 41 H 5.823958 9.489356 2.146607 9.898548 5.621757 42 H 1.080756 7.005823 5.206995 8.215546 3.156845 43 H 7.684384 1.079839 9.868427 2.952487 8.541105 44 H 3.142670 8.543808 6.312726 8.506265 1.081126 45 H 9.044424 2.739170 11.398094 2.167362 9.464719 46 H 7.355752 4.052181 8.908182 2.149811 7.011862 47 H 10.756719 5.081669 13.250629 3.414227 10.792817 48 H 9.401214 5.912174 11.199401 3.414593 8.737904 26 27 28 29 30 26 C 0.000000 27 C 2.418914 0.000000 28 C 1.387634 2.794150 0.000000 29 C 2.793991 1.388688 2.430777 0.000000 30 C 2.418820 2.418805 1.406470 1.405233 0.000000 31 C 3.727657 3.728801 2.459487 2.459922 1.431877 32 H 6.831294 6.158580 8.101223 7.540696 8.419294 33 H 5.748449 4.954924 6.845096 6.191464 7.043347 34 H 7.105749 6.517249 8.320275 7.822283 8.644643 35 H 6.274517 4.732347 7.219805 5.922401 7.075752 36 H 7.724107 6.403964 8.788629 7.649042 8.763159 37 H 6.545869 5.588581 7.650744 6.846059 7.788928 38 H 6.976167 5.284811 7.825259 6.356691 7.562012 39 H 8.873804 7.083582 9.761722 8.160715 9.451036 40 H 11.185416 10.275687 12.424267 11.608891 12.626305 41 H 11.282071 9.554982 12.219830 10.638501 11.933751 42 H 9.200069 8.518918 10.305896 9.700836 10.541233 43 H 2.926826 4.330347 4.266008 5.333061 5.313731 44 H 9.627593 8.138311 10.322277 8.943150 10.013729 45 H 1.084516 3.408543 2.132301 3.878405 3.394376 46 H 3.397468 1.083224 3.877322 2.148380 3.403238 47 H 2.148752 3.878564 1.084420 3.413232 2.161466 48 H 3.878522 2.149933 3.413373 1.084537 2.160183 31 32 33 34 35 31 C 0.000000 32 H 9.822497 0.000000 33 H 8.360150 3.261285 0.000000 34 H 10.004788 2.627896 1.778625 0.000000 35 H 8.321093 3.063828 4.280459 4.770087 0.000000 36 H 10.046878 2.501909 4.734398 4.553629 1.775594 37 H 9.103526 2.479981 4.867466 4.902670 1.773905 38 H 8.726988 4.050851 2.614619 3.474768 3.505325 39 H 10.601308 4.328448 4.554879 4.594149 3.571175 40 H 13.986222 4.506052 6.160568 4.657493 6.465983 41 H 13.081775 5.815119 6.625925 6.127853 5.585178 42 H 11.806914 4.952275 3.590981 2.557405 6.882587 43 H 6.651462 5.161598 4.726976 5.455466 5.940449 44 H 10.980700 7.016911 4.779599 5.204781 7.178604 45 H 4.589839 6.865246 5.949608 7.126959 6.738432 46 H 4.605448 5.591473 4.473730 6.014446 3.875214 47 H 2.681006 8.979092 7.730147 9.157788 8.238951 48 H 2.681835 8.067397 6.681053 8.342754 6.136946 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011359 4.837627 0.000000 39 H 3.188710 4.731895 2.441040 0.000000 40 H 4.965924 6.162590 6.086805 4.956885 0.000000 41 H 4.546214 6.312453 4.801878 2.500781 4.303887 42 H 6.468556 7.228935 4.533692 5.383222 4.731126 43 H 6.825913 5.584497 6.724299 8.405229 9.385407 44 H 7.340224 8.396045 3.701844 4.740041 7.225474 45 H 8.033175 6.757064 7.503319 9.377431 11.222554 46 H 5.575002 4.976049 4.378334 6.068904 9.523811 47 H 9.773763 8.564639 8.853775 10.817893 13.325029 48 H 7.894825 7.258554 6.438773 8.133619 11.950405 41 42 43 44 45 41 H 0.000000 42 H 6.271334 0.000000 43 H 10.535934 7.681624 0.000000 44 H 5.907870 4.172553 9.360531 0.000000 45 H 11.718182 9.246238 2.263641 10.105957 0.000000 46 H 8.539505 7.974026 4.802551 7.399472 4.301880 47 H 13.269434 11.114686 4.714014 11.244559 2.454477 48 H 10.582812 10.102079 6.354460 8.905609 4.962914 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.480095 4.309133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691964 0.0622145 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2302093384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.000003 0.000009 -0.000011 Rot= 1.000000 0.000003 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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1352 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3164 597. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000947 -0.000000660 -0.000001407 2 9 0.000000250 -0.000002135 -0.000000354 3 9 0.000001429 0.000000672 0.000000448 4 8 -0.000001204 0.000001425 0.000001491 5 7 0.000002099 -0.000000283 0.000000426 6 7 0.000001532 -0.000000151 -0.000003225 7 7 -0.000000818 -0.000001929 0.000002814 8 7 -0.000001898 -0.000000727 0.000004885 9 7 0.000001112 0.000002886 -0.000000837 10 6 0.000000431 0.000001526 -0.000001459 11 6 0.000001046 -0.000002451 -0.000001552 12 6 -0.000000835 0.000000264 0.000002114 13 6 0.000000724 -0.000000227 0.000001522 14 6 0.000000007 0.000001252 -0.000001487 15 6 -0.000001882 -0.000001815 0.000000225 16 6 -0.000000863 -0.000001039 -0.000001793 17 6 0.000000216 0.000000938 0.000000541 18 6 -0.000000622 0.000001178 -0.000000580 19 6 0.000002265 -0.000000717 0.000001106 20 6 0.000000692 0.000001446 0.000000045 21 6 -0.000001996 -0.000000546 0.000003018 22 6 0.000001419 -0.000003158 -0.000002100 23 6 -0.000003064 -0.000000233 -0.000001244 24 6 0.000000027 0.000000133 -0.000000687 25 6 0.000000861 -0.000000245 0.000004618 26 6 -0.000000761 -0.000001044 -0.000000362 27 6 0.000000174 0.000000879 0.000000163 28 6 0.000002065 0.000000558 -0.000000969 29 6 -0.000000491 0.000002198 -0.000001527 30 6 -0.000000195 0.000001163 -0.000000376 31 6 -0.000001909 0.000001578 0.000001044 32 1 -0.000000074 -0.000000929 -0.000002127 33 1 -0.000000081 -0.000001400 0.000000818 34 1 0.000001022 -0.000001454 0.000000516 35 1 0.000000111 0.000001327 -0.000002054 36 1 0.000000142 0.000001027 -0.000002061 37 1 0.000000465 0.000000532 -0.000002943 38 1 -0.000000965 0.000000086 0.000001379 39 1 -0.000000582 0.000002149 0.000000150 40 1 -0.000000183 -0.000001546 -0.000000868 41 1 -0.000000275 0.000002156 0.000000371 42 1 0.000000384 -0.000002828 0.000002348 43 1 0.000000015 -0.000003094 -0.000001487 44 1 -0.000000550 0.000000399 0.000004528 45 1 0.000000465 -0.000001216 -0.000001925 46 1 -0.000000292 0.000001630 -0.000000274 47 1 -0.000000138 -0.000000259 -0.000001314 48 1 -0.000000220 0.000002685 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004885 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002240 RMS 0.000000518 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= -1.47D-09 DEPred=-1.52D-09 R= 9.70D-01 Trust test= 9.70D-01 RLast= 6.43D-04 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00083 0.00241 0.00326 0.00434 0.00609 Eigenvalues --- 0.00697 0.00961 0.01232 0.01347 0.01465 Eigenvalues --- 0.01740 0.01785 0.01861 0.01998 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02115 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02234 0.02245 0.02369 Eigenvalues --- 0.02391 0.02444 0.02827 0.02947 0.03769 Eigenvalues --- 0.04784 0.04902 0.05163 0.05464 0.05517 Eigenvalues --- 0.05623 0.05843 0.05898 0.06378 0.07005 Eigenvalues --- 0.07887 0.08246 0.08306 0.09418 0.12748 Eigenvalues --- 0.14569 0.15128 0.15922 0.15975 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16005 Eigenvalues --- 0.16015 0.16086 0.16121 0.16230 0.17271 Eigenvalues --- 0.18042 0.19086 0.19782 0.20335 0.21959 Eigenvalues --- 0.22406 0.22732 0.23212 0.23812 0.23971 Eigenvalues --- 0.24107 0.24456 0.24840 0.24973 0.25002 Eigenvalues --- 0.25123 0.25459 0.25735 0.25842 0.26196 Eigenvalues --- 0.26659 0.27614 0.28303 0.28872 0.30507 Eigenvalues --- 0.31111 0.31733 0.32925 0.34152 0.34431 Eigenvalues --- 0.34534 0.34654 0.34676 0.34807 0.35102 Eigenvalues --- 0.35167 0.35435 0.35451 0.35529 0.35533 Eigenvalues --- 0.35628 0.35665 0.35722 0.35909 0.36122 Eigenvalues --- 0.36208 0.40720 0.41118 0.41298 0.41836 Eigenvalues --- 0.41969 0.42568 0.43891 0.44239 0.44993 Eigenvalues --- 0.45718 0.46121 0.46459 0.46809 0.47112 Eigenvalues --- 0.47238 0.47780 0.48384 0.49352 0.50761 Eigenvalues --- 0.51369 0.53106 0.54033 0.54798 0.59390 Eigenvalues --- 0.62159 0.63489 1.25652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.38554629D-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: 0.99009 0.00991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 -0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54666 0.00000 -0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 -0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 0.00000 -0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 -0.00000 -0.00000 -0.00000 2.50810 R14 2.56783 0.00000 -0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 -0.00000 0.00000 0.00000 2.20013 R16 2.97138 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 -0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 -0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62232 -0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 -0.00000 0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.370868D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759272 -1.788648 2.573331 2 9 0 -3.574838 -1.117922 1.751752 3 9 0 -7.052540 -1.122845 -1.405447 4 8 0 -0.882014 0.262048 -1.288549 5 7 0 -2.111501 2.063630 0.702099 6 7 0 1.548875 -1.025120 0.243743 7 7 0 -1.791305 2.766965 -0.420130 8 7 0 -3.438863 3.816373 0.722294 9 7 0 8.657564 1.019087 -1.649302 10 6 0 -1.570864 -0.221850 -0.151403 11 6 0 -0.894441 -1.581168 0.257396 12 6 0 -1.432245 0.809475 1.004720 13 6 0 -3.057707 -0.467878 -0.480332 14 6 0 -0.816491 -2.551491 -0.935728 15 6 0 0.477239 -1.408299 0.870477 16 6 0 -3.986473 -0.899729 0.471603 17 6 0 -3.548630 -0.270458 -1.777066 18 6 0 2.662382 -0.996695 1.066526 19 6 0 -5.327295 -1.127101 0.195698 20 6 0 -4.886904 -0.485082 -2.106436 21 6 0 -3.094674 2.706124 1.362932 22 6 0 2.421644 -1.379311 2.364917 23 6 0 -5.754497 -0.909973 -1.108771 24 6 0 3.956490 -0.572108 0.501936 25 6 0 -2.618325 3.803201 -0.360753 26 6 0 5.141215 -0.601643 1.260309 27 6 0 4.020718 -0.122694 -0.829246 28 6 0 6.349478 -0.193862 0.713184 29 6 0 5.224542 0.287005 -1.387286 30 6 0 6.400533 0.255154 -0.618708 31 6 0 7.645223 0.676387 -1.187547 32 1 0 -1.536840 -2.021092 1.024877 33 1 0 -0.372170 1.022271 1.156692 34 1 0 -1.858048 0.424818 1.930459 35 1 0 -0.164105 -2.148574 -1.711248 36 1 0 -1.808327 -2.720584 -1.361860 37 1 0 -0.415573 -3.514127 -0.607271 38 1 0 -1.063136 1.220969 -1.357135 39 1 0 -2.850934 0.053132 -2.539707 40 1 0 -6.007496 -1.459882 0.969936 41 1 0 -5.254740 -0.328869 -3.113885 42 1 0 -3.515331 2.339380 2.288448 43 1 0 3.110608 -1.440139 3.194183 44 1 0 -2.621690 4.570518 -1.122361 45 1 0 5.125905 -0.950405 2.287102 46 1 0 3.111257 -0.098576 -1.417186 47 1 0 7.255679 -0.222305 1.308126 48 1 0 5.260970 0.632707 -2.414603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461992 0.000000 3 F 8.791950 4.697057 0.000000 4 O 4.670470 4.289411 6.325107 0.000000 5 N 5.155861 3.655872 6.245737 2.952967 0.000000 6 N 2.575545 5.341829 8.758637 3.148641 4.811322 7 N 6.018295 4.794831 6.616801 2.802779 1.362572 8 N 7.243407 5.042374 6.479337 4.818111 2.198728 9 N 9.386002 12.875000 15.857324 9.576367 11.072169 10 C 3.912617 2.905315 5.695014 1.414840 2.498834 11 C 2.853309 3.103583 6.395099 2.405731 3.868275 12 C 3.743466 2.977182 6.413304 2.421056 1.458038 13 C 5.063460 2.381634 4.152530 2.433032 2.949912 14 C 3.921538 4.109276 6.414824 2.836332 5.065459 15 C 1.767462 4.156956 7.871396 3.049429 4.334076 16 C 5.265885 1.362290 3.601924 3.753069 3.514277 17 C 6.307843 3.629248 3.625197 2.762798 3.695885 18 C 2.553327 6.275917 10.025281 4.437741 5.682284 19 C 6.567883 2.343608 2.353753 4.888072 4.558348 20 C 7.448410 4.124030 2.363918 4.155272 4.699645 21 C 6.043256 3.873637 6.163573 4.230806 1.347638 22 C 1.724666 6.033414 10.200078 5.191920 5.930280 23 C 7.533866 3.602326 1.348423 5.014683 5.039145 24 C 3.999106 7.653812 11.186606 5.226162 6.618738 25 C 7.161410 5.440133 6.709663 4.051586 2.100626 26 C 4.725932 8.745149 12.492620 6.597115 7.747075 27 C 4.998996 8.083594 11.133254 4.939207 6.687985 28 C 6.103597 10.021205 13.600210 7.517265 8.756973 29 C 6.319292 9.447563 12.357780 6.107405 7.831951 30 C 6.796327 10.344681 13.546328 7.313291 8.801695 31 C 8.224167 11.736643 14.809083 8.537895 10.034385 32 H 2.779186 2.344674 6.093953 3.315639 4.137557 33 H 3.344891 3.897640 7.469499 2.610954 2.077584 34 H 3.487561 2.315026 6.364454 3.367662 2.063690 35 H 4.397703 4.968673 6.971095 2.550523 5.230608 36 H 4.790282 3.922202 5.482376 3.124024 5.219248 37 H 3.804441 4.613864 7.099622 3.865385 5.975115 38 H 5.275181 4.630792 6.431855 0.978284 2.459591 39 H 6.524485 4.506887 4.508099 2.342155 3.885636 40 H 6.961905 2.577984 2.616898 5.859724 5.259814 41 H 8.404982 5.207601 2.604082 4.775120 5.492334 42 H 5.949286 3.499217 6.176059 4.903527 2.136184 43 H 2.456765 6.846868 11.160055 6.239659 6.764414 44 H 8.094940 6.444173 7.219899 4.649409 3.142202 45 H 4.455565 8.718806 12.727103 7.095802 7.998543 46 H 4.930761 7.468942 10.215284 4.011585 6.036862 47 H 6.801285 10.876536 14.591079 8.555663 9.661099 48 H 7.141970 9.924450 12.478898 6.256328 8.131095 6 7 8 9 10 6 N 0.000000 7 N 5.096807 0.000000 8 N 6.967538 2.262926 0.000000 9 N 7.635173 10.665122 12.640127 0.000000 10 C 3.245637 3.008957 4.534315 10.411742 0.000000 11 C 2.505827 4.491065 5.985287 10.081549 1.572390 12 C 3.582164 2.447630 3.625978 10.435134 1.555463 13 C 4.696318 3.474422 4.466139 11.866977 1.542539 14 C 3.052200 5.431582 7.083471 10.149678 2.571279 15 C 1.299241 4.923900 6.531080 8.897147 2.578105 16 C 5.541455 4.365615 4.754402 12.963479 2.585116 17 C 5.535137 3.762367 4.791768 12.274788 2.560605 18 C 1.384802 6.017525 7.778772 6.883408 4.472595 19 C 6.877094 5.295868 5.318027 14.268372 3.879527 20 C 6.872717 4.796058 5.347996 13.635399 3.858441 21 C 6.061131 2.209476 1.327229 12.248867 3.631561 22 C 2.320896 6.534298 8.002430 7.794419 4.859188 23 C 7.428446 5.449861 5.572549 14.550635 4.346591 24 C 2.463431 6.710944 8.602242 5.409235 5.576843 25 C 6.406532 1.327129 1.358840 11.685774 4.164377 26 C 3.757345 7.888678 9.665716 4.843275 6.869438 27 C 2.841775 6.503624 8.577230 4.845255 5.633391 28 C 4.894605 8.736318 10.577981 3.518501 7.967441 29 C 4.229947 7.503846 9.589648 3.519977 6.925596 30 C 5.091316 8.570580 10.549610 2.596133 7.999317 31 C 6.489158 9.695747 11.677498 1.164258 9.317547 32 H 3.335232 5.007823 6.146970 10.969039 2.149899 33 H 2.952236 2.746684 4.171368 9.455671 2.166983 34 H 4.068717 3.318943 3.932084 11.124116 2.198819 35 H 2.831685 5.336412 7.226808 9.373354 2.850325 36 H 4.089421 5.567795 7.052245 11.117672 2.786623 37 H 3.283054 6.432712 8.040165 10.195964 3.518750 38 H 3.798727 1.948926 4.087080 9.727185 1.947640 39 H 5.316817 3.602820 5.014808 11.583239 2.723636 40 H 7.603626 6.129827 5.873505 15.101976 4.740657 41 H 7.618898 5.369905 5.932682 14.053974 4.728498 42 H 6.414582 3.239057 2.154111 12.861898 4.036548 43 H 3.363977 7.402144 8.754239 7.763753 5.881611 44 H 7.111330 2.106055 2.153894 11.836888 5.001378 45 H 4.120198 8.306367 9.926028 5.643296 7.164064 46 H 2.461342 5.765463 7.925167 5.662559 4.851769 47 H 5.860464 9.683519 11.446718 3.500388 8.946401 48 H 4.857452 7.633320 9.780744 3.503117 7.247503 11 12 13 14 15 11 C 0.000000 12 C 2.561815 0.000000 13 C 2.542317 2.545415 0.000000 14 C 1.539853 3.929451 3.093845 0.000000 15 C 1.512368 2.929619 3.899349 2.498600 0.000000 16 C 3.173469 3.119242 1.398314 3.841573 4.510262 17 C 3.591895 3.658370 1.400535 3.657259 4.950937 18 C 3.694224 4.475717 5.949104 4.304529 2.232197 19 C 4.456476 4.424506 2.458174 4.863781 5.850385 20 C 4.767480 4.825954 2.447544 4.712628 6.203899 21 C 4.944098 2.547403 3.670597 6.173854 5.470790 22 C 3.934313 4.636096 6.240949 4.770093 2.452530 23 C 5.092844 5.109325 2.804115 5.206576 6.557460 24 C 4.960799 5.585699 7.083408 5.363412 3.597253 25 C 5.687294 3.497670 4.295285 6.630182 6.185319 26 C 6.196325 6.728073 8.382723 6.642195 4.749246 27 C 5.240870 5.828137 7.095421 5.413778 4.134983 28 C 7.389637 7.851554 9.486554 7.721946 5.998566 29 C 6.605830 7.092776 8.365887 6.689921 5.523444 30 C 7.573393 8.018429 9.486845 7.750045 6.330100 31 C 8.950434 9.339389 10.787132 9.059979 7.743473 32 H 1.093270 2.832570 2.644081 2.155040 2.110893 33 H 2.803461 1.091850 3.480302 4.165023 2.590576 34 H 2.784180 1.089157 2.836901 4.261254 3.152371 35 H 2.175063 4.211260 3.565505 1.090588 2.761274 36 H 2.180698 4.266550 2.722633 1.092665 3.453872 37 H 2.171012 4.725005 4.034429 1.093292 2.723117 38 H 3.238385 2.425680 2.756683 3.803929 3.774660 39 H 3.784519 3.892004 2.134299 3.673659 4.984162 40 H 5.163890 5.107260 3.433453 5.636461 6.485702 41 H 5.652078 5.733253 3.432474 5.420560 7.063702 42 H 5.134680 2.885795 3.969416 6.449780 5.656531 43 H 4.968402 5.521958 7.245375 5.806322 3.512158 44 H 6.536846 4.481595 5.097818 7.349598 7.022892 45 H 6.384523 6.910211 8.652342 6.947099 4.881249 46 H 4.587801 5.228155 6.250616 4.655728 3.726504 47 H 8.329166 8.754237 10.470188 8.695972 6.895316 48 H 7.066110 7.518121 8.611219 7.018670 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375753 0.000000 18 C 6.676122 6.869505 0.000000 19 C 1.387669 2.790929 8.038052 0.000000 20 C 2.762063 1.394821 8.204947 2.430217 0.000000 21 C 3.819941 4.350369 6.851453 4.587008 5.043055 22 C 6.699150 7.350493 1.374835 8.050788 8.614379 23 C 2.371412 2.391955 8.693865 1.389707 1.388735 24 C 7.949775 7.849309 1.474365 9.305400 9.220455 25 C 4.968118 4.412041 7.277498 5.652967 5.155893 26 C 9.166548 9.211337 2.517585 10.535616 10.578834 27 C 8.149301 7.629890 2.490563 9.457520 9.006013 28 C 10.362843 10.206848 3.789996 11.725432 11.588415 29 C 9.471357 8.799502 3.772763 10.763215 10.166348 30 C 10.507732 10.030149 4.287297 11.837053 11.409098 31 C 11.854673 11.249284 5.719157 13.170124 12.619333 32 H 2.750322 3.868191 4.322568 3.981747 4.836050 33 H 4.150496 4.513090 3.645937 5.486034 5.770870 34 H 2.900497 4.133669 4.816780 4.177741 5.128198 35 H 4.575473 3.871261 4.126970 5.598070 5.022769 36 H 3.379559 3.033837 5.371786 4.165131 3.876790 37 H 4.555258 4.658954 4.314264 5.519752 5.604945 38 H 4.048153 2.928886 4.967056 5.109577 4.253618 39 H 3.356394 1.083102 6.671110 3.873984 2.150017 40 H 2.155607 3.873858 8.682779 1.082987 3.416142 41 H 3.845790 2.168250 8.977897 3.405257 1.083817 42 H 3.743625 4.831229 7.126473 4.436136 5.401279 43 H 7.620567 8.392074 2.219115 8.960307 9.642037 44 H 5.858921 4.972213 7.981635 6.443635 5.626605 45 H 9.291611 9.603506 2.749708 10.661828 10.944224 46 H 7.388311 6.671817 2.678980 8.652654 8.037103 47 H 11.293568 11.236273 4.664379 12.664415 12.616284 48 H 9.807841 8.878694 4.639598 11.046355 10.213901 21 22 23 24 25 21 C 0.000000 22 C 6.937184 0.000000 23 C 5.124464 8.895846 0.000000 24 C 7.823492 2.545197 9.849457 0.000000 25 C 2.097994 7.725866 5.710439 7.944542 0.000000 26 C 8.875907 3.036609 11.154558 1.406974 9.068680 27 C 7.964713 3.786661 9.810850 1.406465 7.727161 28 C 9.900712 4.422827 12.261263 2.431890 9.876808 29 C 9.089839 4.971104 11.047607 2.432116 8.656094 30 C 10.004654 5.234984 12.220574 2.813104 9.695100 31 C 11.223643 6.643167 13.493526 4.244979 10.761086 32 H 4.988757 4.228143 4.855479 5.705235 6.083746 33 H 3.207791 3.877216 6.151043 4.659190 3.883481 34 H 2.656254 4.664697 5.118682 6.069876 4.152246 35 H 6.450342 4.888046 5.757569 4.935862 6.578044 36 H 6.207120 5.794871 4.349096 6.428281 6.649668 37 H 7.053425 4.630459 5.961311 5.385235 7.645664 38 H 3.705617 5.723532 5.158630 5.645167 3.174793 39 H 4.725291 7.342160 3.377252 7.482215 4.343382 40 H 5.098488 8.544172 2.165048 10.014399 6.399786 41 H 5.823999 9.489340 2.146607 9.898489 5.621782 42 H 1.080756 7.005868 5.207039 8.215625 3.156843 43 H 7.684431 1.079839 9.868463 2.952488 8.541126 44 H 3.142668 8.543817 6.312720 8.506315 1.081126 45 H 9.044457 2.739168 11.398102 2.167362 9.464723 46 H 7.355881 4.052179 8.908147 2.149809 7.011991 47 H 10.756789 5.081670 13.250622 3.414228 10.792859 48 H 9.401363 5.912175 11.199356 3.414594 8.738056 26 27 28 29 30 26 C 0.000000 27 C 2.418914 0.000000 28 C 1.387635 2.794151 0.000000 29 C 2.793993 1.388687 2.430779 0.000000 30 C 2.418820 2.418804 1.406471 1.405233 0.000000 31 C 3.727655 3.728800 2.459485 2.459921 1.431876 32 H 6.831302 6.158583 8.101231 7.540698 8.419297 33 H 5.748500 4.955034 6.845162 6.191577 7.043438 34 H 7.105801 6.517333 8.320337 7.822372 8.644721 35 H 6.274517 4.732321 7.219802 5.922374 7.075735 36 H 7.724106 6.403942 8.788624 7.649018 8.763143 37 H 6.545863 5.588540 7.650732 6.846015 7.788897 38 H 6.976167 5.284853 7.825268 6.356736 7.562038 39 H 8.873742 7.083516 9.761655 8.160642 9.450962 40 H 11.185466 10.275709 12.424313 11.608909 12.626334 41 H 11.282015 9.554904 12.219761 10.638411 11.933665 42 H 9.200135 8.519029 10.305980 9.700960 10.541343 43 H 2.926826 4.330351 4.266010 5.333066 5.313734 44 H 9.627620 8.138412 10.322326 8.943267 10.013818 45 H 1.084515 3.408543 2.132301 3.878406 3.394375 46 H 3.397468 1.083224 3.877323 2.148380 3.403238 47 H 2.148754 3.878564 1.084419 3.413233 2.161466 48 H 3.878523 2.149933 3.413374 1.084536 2.160183 31 32 33 34 35 31 C 0.000000 32 H 9.822500 0.000000 33 H 8.360245 3.261271 0.000000 34 H 10.004869 2.627875 1.778623 0.000000 35 H 8.321074 3.063827 4.280494 4.770097 0.000000 36 H 10.046860 2.501901 4.734407 4.553613 1.775594 37 H 9.103492 2.479980 4.867479 4.902662 1.773905 38 H 8.727018 4.050844 2.614620 3.474769 3.505349 39 H 10.601231 4.328454 4.554873 4.594166 3.571121 40 H 13.986247 4.506078 6.160589 4.657533 6.465931 41 H 13.081680 5.815131 6.625926 6.127885 5.585094 42 H 11.807034 4.952247 3.590976 2.557399 6.882588 43 H 6.651464 5.161605 4.727004 5.455511 5.940444 44 H 10.980802 7.016898 4.779590 5.204776 7.178629 45 H 4.589836 6.865257 5.949631 7.126993 6.738443 46 H 4.605448 5.591472 4.473859 6.014538 3.875172 47 H 2.681002 8.979102 7.730200 9.157843 8.238952 48 H 2.681835 8.067398 6.681181 8.342854 6.136910 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011381 4.837641 0.000000 39 H 3.188708 4.731874 2.441013 0.000000 40 H 4.965850 6.162557 6.086782 4.956883 0.000000 41 H 4.546170 6.312409 4.801845 2.500777 4.303885 42 H 6.468528 7.228916 4.533694 5.383255 4.731147 43 H 6.825905 5.584481 6.724293 8.405197 9.385493 44 H 7.340238 8.396056 3.701849 4.740063 7.225448 45 H 8.033182 6.757074 7.503302 9.377373 11.222616 46 H 5.574970 4.975991 4.378397 6.068838 9.523821 47 H 9.773762 8.564634 8.853776 10.817824 13.325081 48 H 7.894795 7.258501 6.438836 8.133545 11.950413 41 42 43 44 45 41 H 0.000000 42 H 6.271388 0.000000 43 H 10.535923 7.681678 0.000000 44 H 5.907886 4.172552 9.360544 0.000000 45 H 11.718137 9.246277 2.263638 10.105951 0.000000 46 H 8.539422 7.974147 4.802553 7.399598 4.301880 47 H 13.269368 11.114761 4.714016 11.244592 2.454478 48 H 10.582711 10.102222 6.354465 8.905761 4.962914 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.480097 4.309133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691944 0.0622140 0.0589931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2283371299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.000000 0.000003 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2407 957. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001146 -0.000003543 -0.000001867 2 9 0.000000623 -0.000002039 -0.000000420 3 9 0.000000263 0.000000423 -0.000000006 4 8 -0.000000934 0.000001398 0.000000772 5 7 -0.000000479 -0.000002195 0.000001136 6 7 0.000000611 -0.000001258 -0.000001672 7 7 0.000000217 0.000001396 0.000005488 8 7 -0.000000614 -0.000000995 0.000003676 9 7 -0.000000386 0.000002573 -0.000000141 10 6 0.000000117 -0.000000084 -0.000000610 11 6 0.000000542 -0.000000783 -0.000001509 12 6 -0.000000934 -0.000001304 0.000000847 13 6 0.000000333 0.000000007 0.000001236 14 6 0.000000079 0.000001053 -0.000001525 15 6 -0.000000846 0.000000991 -0.000000627 16 6 0.000000406 -0.000000612 -0.000000877 17 6 0.000000026 0.000001152 0.000000309 18 6 0.000000535 -0.000000714 -0.000001000 19 6 0.000000134 -0.000000851 -0.000000552 20 6 -0.000000017 0.000001376 0.000000080 21 6 0.000000760 -0.000000828 0.000003660 22 6 0.000000204 -0.000000801 -0.000001551 23 6 -0.000000624 0.000000073 0.000000331 24 6 0.000000042 -0.000000113 -0.000000840 25 6 -0.000001129 -0.000000383 0.000001859 26 6 -0.000000293 -0.000000554 -0.000001237 27 6 0.000000030 0.000000977 0.000000171 28 6 0.000000423 0.000000302 -0.000001358 29 6 -0.000000202 0.000002021 -0.000000564 30 6 -0.000000340 0.000001244 -0.000000180 31 6 0.000000152 0.000001970 -0.000000093 32 1 0.000000073 -0.000001330 -0.000001478 33 1 0.000000060 -0.000001175 0.000000854 34 1 0.000000288 -0.000001852 0.000000932 35 1 0.000000151 0.000001423 -0.000001988 36 1 0.000000240 0.000000892 -0.000002183 37 1 0.000000539 0.000000402 -0.000003146 38 1 -0.000000359 0.000000855 0.000000868 39 1 -0.000000436 0.000002042 0.000000224 40 1 0.000000270 -0.000001564 -0.000000582 41 1 -0.000000202 0.000002158 0.000000418 42 1 0.000000139 -0.000002686 0.000002707 43 1 0.000000360 -0.000002513 -0.000001402 44 1 -0.000000776 0.000000803 0.000004544 45 1 0.000000384 -0.000001455 -0.000001328 46 1 -0.000000371 0.000001641 -0.000000478 47 1 0.000000088 -0.000000315 -0.000001060 48 1 -0.000000293 0.000002776 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005488 RMS 0.000001339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001099 RMS 0.000000260 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.01D-10 DEPred=-2.37D-10 R= 4.28D-01 Trust test= 4.28D-01 RLast= 1.86D-04 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00240 0.00326 0.00498 0.00544 Eigenvalues --- 0.00717 0.00961 0.01313 0.01348 0.01471 Eigenvalues --- 0.01705 0.01742 0.01862 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02104 0.02120 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02234 0.02246 0.02382 Eigenvalues --- 0.02434 0.02458 0.02882 0.03768 0.03977 Eigenvalues --- 0.04772 0.04892 0.05378 0.05513 0.05603 Eigenvalues --- 0.05649 0.05839 0.05929 0.06403 0.07079 Eigenvalues --- 0.07976 0.08260 0.08280 0.09422 0.12524 Eigenvalues --- 0.14634 0.14763 0.15658 0.15975 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16022 0.16081 0.16127 0.16273 0.17291 Eigenvalues --- 0.18021 0.18793 0.19627 0.20211 0.21947 Eigenvalues --- 0.22405 0.22736 0.22869 0.23830 0.23951 Eigenvalues --- 0.24000 0.24413 0.24790 0.24954 0.25002 Eigenvalues --- 0.25131 0.25472 0.25739 0.25894 0.26159 Eigenvalues --- 0.26648 0.27629 0.28241 0.28889 0.30339 Eigenvalues --- 0.31255 0.31616 0.33285 0.34135 0.34433 Eigenvalues --- 0.34537 0.34666 0.34707 0.34811 0.35100 Eigenvalues --- 0.35266 0.35435 0.35450 0.35468 0.35532 Eigenvalues --- 0.35631 0.35671 0.35754 0.35903 0.36085 Eigenvalues --- 0.36392 0.40631 0.41118 0.41292 0.41735 Eigenvalues --- 0.42041 0.42546 0.43946 0.44371 0.45127 Eigenvalues --- 0.45720 0.46094 0.46383 0.46800 0.47117 Eigenvalues --- 0.47142 0.47903 0.48411 0.49597 0.50350 Eigenvalues --- 0.51374 0.53166 0.53651 0.54867 0.59204 Eigenvalues --- 0.62483 0.62613 1.25318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.03786582D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.62934655D-04 Quartic linear search produced a step of -0.36561. Iteration 1 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 0.00000 -0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 -0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 -0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 0.00000 0.00000 2.50791 R13 2.50810 0.00000 0.00000 -0.00000 0.00000 2.50810 R14 2.56784 0.00000 -0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 -0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 -0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 0.00000 -0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 -0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 -0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 -0.00000 -0.00000 -0.00000 -0.00000 2.59806 R33 2.78615 -0.00000 -0.00000 0.00000 0.00000 2.78615 R34 2.62617 -0.00000 -0.00000 0.00000 0.00000 2.62617 R35 2.04655 -0.00000 -0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 -0.00000 0.00000 0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04233 0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65880 -0.00000 -0.00000 0.00000 -0.00000 2.65880 R41 2.65783 -0.00000 -0.00000 0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 -0.00000 0.00000 0.00000 2.62225 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 -0.00000 -0.00000 -0.00000 -0.00000 2.65784 R48 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 -0.00000 0.00000 0.00000 2.65551 R50 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 0.00000 -0.00000 0.00000 0.00000 1.55710 A2 1.87701 0.00000 0.00000 -0.00000 0.00000 1.87701 A3 2.10072 0.00000 -0.00000 0.00000 0.00000 2.10072 A4 1.90627 -0.00000 -0.00000 0.00000 -0.00000 1.90627 A5 2.27600 0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 0.00000 0.00000 -0.00000 0.00000 1.79236 A8 1.79263 0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 0.00000 -0.00000 0.00000 0.00000 1.87044 A10 1.90416 0.00000 0.00000 -0.00000 0.00000 1.90416 A11 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 -0.00000 -0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 0.00000 -0.00000 0.00000 0.00000 1.92852 A15 1.94452 0.00000 -0.00000 0.00000 0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 -0.00000 0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 -0.00000 0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 0.00000 -0.00000 0.00000 0.00000 1.86957 A21 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 -0.00000 0.00000 -0.00000 1.88973 A23 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A24 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 -0.00000 0.00000 0.00000 1.94201 A26 1.90720 0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 0.00000 -0.00000 0.00000 0.00000 2.14637 A28 2.10926 -0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92672 0.00000 -0.00000 0.00000 0.00000 1.92673 A31 1.93237 0.00000 0.00000 -0.00000 0.00000 1.93237 A32 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 -0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89607 -0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 -0.00000 -0.00000 0.00000 -0.00000 1.88996 A36 1.97861 -0.00000 -0.00000 -0.00000 -0.00000 1.97861 A37 2.10678 -0.00000 -0.00000 0.00000 0.00000 2.10678 A38 2.19722 0.00000 0.00000 -0.00000 -0.00000 2.19722 A39 2.08116 -0.00000 0.00000 -0.00000 -0.00000 2.08116 A40 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 A41 2.16160 0.00000 -0.00000 0.00000 0.00000 2.16160 A42 2.13325 -0.00000 -0.00000 0.00000 0.00000 2.13325 A43 2.05811 0.00000 -0.00000 0.00000 0.00000 2.05812 A44 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A45 1.99830 0.00000 -0.00000 0.00000 0.00000 1.99831 A46 2.07621 -0.00000 -0.00000 0.00000 0.00000 2.07621 A47 2.20867 0.00000 0.00000 -0.00000 -0.00000 2.20866 A48 2.04661 0.00000 -0.00000 0.00000 0.00000 2.04661 A49 2.11190 0.00000 -0.00000 0.00000 0.00000 2.11190 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 0.00000 -0.00000 0.00000 0.00000 2.06786 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09422 0.00000 -0.00000 0.00000 0.00000 2.09422 A54 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A55 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A56 2.20966 0.00000 -0.00000 0.00000 0.00000 2.20966 A57 1.92725 0.00000 0.00000 -0.00000 -0.00000 1.92725 A58 2.10460 -0.00000 0.00000 -0.00000 -0.00000 2.10459 A59 2.25133 0.00000 -0.00000 0.00000 0.00000 2.25133 A60 2.06892 0.00000 0.00000 -0.00000 0.00000 2.06892 A61 2.08476 0.00000 -0.00000 0.00000 0.00000 2.08476 A62 2.12950 -0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 0.00000 -0.00000 0.00000 -0.00000 2.12544 A64 2.08811 -0.00000 0.00000 -0.00000 -0.00000 2.08811 A65 2.06964 -0.00000 0.00000 0.00000 0.00000 2.06964 A66 2.00372 -0.00000 -0.00000 0.00000 0.00000 2.00372 A67 2.12303 0.00000 0.00000 -0.00000 -0.00000 2.12303 A68 2.15642 0.00000 -0.00000 0.00000 0.00000 2.15642 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10039 -0.00000 -0.00000 0.00000 -0.00000 2.10039 A71 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A72 2.11087 0.00000 -0.00000 0.00000 0.00000 2.11087 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.09803 -0.00000 -0.00000 0.00000 -0.00000 2.09803 A75 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A76 2.09857 -0.00000 -0.00000 0.00000 0.00000 2.09857 A77 2.09160 -0.00000 -0.00000 0.00000 0.00000 2.09160 A78 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A79 2.09879 0.00000 -0.00000 0.00000 0.00000 2.09879 A80 2.09116 -0.00000 -0.00000 0.00000 -0.00000 2.09116 A81 2.08840 -0.00000 -0.00000 0.00000 0.00000 2.08840 A82 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A83 2.09846 0.00000 -0.00000 0.00000 0.00000 2.09846 A84 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 A85 3.14120 -0.00000 -0.00000 0.00000 0.00000 3.14120 D1 0.00645 0.00000 0.00001 0.00002 0.00003 0.00647 D2 3.11370 0.00000 0.00001 -0.00000 0.00000 3.11370 D3 -0.00356 -0.00000 -0.00001 -0.00001 -0.00002 -0.00358 D4 3.13500 -0.00000 -0.00001 -0.00000 -0.00001 3.13499 D5 -2.79322 -0.00000 0.00001 -0.00003 -0.00001 -2.79324 D6 -0.71565 -0.00000 0.00001 -0.00003 -0.00001 -0.71566 D7 1.40948 -0.00000 0.00001 -0.00002 -0.00001 1.40947 D8 3.12112 -0.00000 -0.00001 -0.00001 -0.00002 3.12110 D9 -0.00149 -0.00000 -0.00001 -0.00001 -0.00002 -0.00151 D10 -0.99102 -0.00000 -0.00000 -0.00001 -0.00001 -0.99103 D11 1.09867 -0.00000 -0.00000 -0.00001 -0.00001 1.09866 D12 -3.12749 -0.00000 -0.00000 -0.00001 -0.00001 -3.12750 D13 2.12703 0.00000 -0.00000 -0.00000 -0.00001 2.12702 D14 -2.06646 0.00000 -0.00000 -0.00001 -0.00001 -2.06647 D15 -0.00943 -0.00000 -0.00000 -0.00001 -0.00001 -0.00945 D16 -0.00331 0.00000 0.00001 0.00001 0.00002 -0.00329 D17 -3.13872 0.00000 0.00000 0.00000 0.00001 -3.13871 D18 -3.12339 0.00000 0.00001 0.00001 0.00001 -3.12338 D19 0.02439 0.00000 0.00000 0.00000 0.00000 0.02439 D20 -0.00743 -0.00000 -0.00001 -0.00002 -0.00002 -0.00746 D21 -3.11258 -0.00000 -0.00000 0.00000 0.00000 -3.11258 D22 0.00469 0.00000 -0.00000 0.00001 0.00001 0.00470 D23 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13416 D24 0.00590 0.00000 0.00001 0.00001 0.00002 0.00592 D25 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14023 D26 0.00642 -0.00000 -0.00000 -0.00000 -0.00001 0.00641 D27 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D28 -0.00784 -0.00000 -0.00000 -0.00000 -0.00001 -0.00784 D29 3.13840 0.00000 0.00000 0.00000 0.00001 3.13841 D30 -0.91891 0.00000 0.00001 0.00001 0.00003 -0.91888 D31 1.25549 0.00000 0.00001 0.00001 0.00003 1.25551 D32 -2.98039 0.00000 0.00001 0.00001 0.00003 -2.98037 D33 -2.98661 0.00000 0.00001 0.00001 0.00002 -2.98658 D34 -0.81221 0.00000 0.00001 0.00001 0.00002 -0.81219 D35 1.23510 0.00000 0.00001 0.00001 0.00002 1.23512 D36 1.17540 0.00000 0.00001 0.00001 0.00002 1.17542 D37 -2.93339 0.00000 0.00001 0.00001 0.00002 -2.93337 D38 -0.88608 0.00000 0.00001 0.00001 0.00002 -0.88606 D39 1.15145 -0.00000 -0.00000 0.00000 -0.00000 1.15145 D40 -0.93476 -0.00000 -0.00000 0.00001 0.00000 -0.93476 D41 -3.03481 -0.00000 -0.00001 0.00001 0.00000 -3.03480 D42 -3.08493 0.00000 -0.00000 0.00001 0.00000 -3.08492 D43 1.11205 0.00000 -0.00000 0.00001 0.00000 1.11205 D44 -0.98799 0.00000 -0.00001 0.00001 0.00001 -0.98799 D45 -0.97518 -0.00000 -0.00000 0.00001 0.00000 -0.97518 D46 -3.06139 -0.00000 -0.00001 0.00001 0.00000 -3.06139 D47 1.12175 0.00000 -0.00001 0.00001 0.00000 1.12176 D48 -3.09849 -0.00000 -0.00000 0.00000 -0.00000 -3.09849 D49 0.04856 0.00000 -0.00000 0.00001 0.00000 0.04856 D50 1.12793 -0.00000 -0.00000 0.00000 0.00000 1.12793 D51 -2.00821 -0.00000 -0.00001 0.00001 0.00000 -2.00821 D52 -0.98775 0.00000 -0.00000 0.00000 0.00000 -0.98775 D53 2.15930 0.00000 -0.00000 0.00001 0.00000 2.15930 D54 1.12768 0.00000 0.00000 -0.00001 -0.00001 1.12768 D55 -0.97695 -0.00000 0.00000 -0.00001 -0.00001 -0.97696 D56 -3.06422 -0.00000 0.00000 -0.00001 -0.00001 -3.06423 D57 -1.08048 -0.00000 0.00000 -0.00001 -0.00001 -1.08048 D58 3.09808 -0.00000 0.00000 -0.00001 -0.00001 3.09807 D59 1.01081 -0.00000 0.00000 -0.00001 -0.00001 1.01080 D60 -3.12102 0.00000 0.00000 -0.00001 -0.00001 -3.12103 D61 1.05754 0.00000 0.00000 -0.00001 -0.00001 1.05753 D62 -1.02973 -0.00000 0.00000 -0.00001 -0.00001 -1.02974 D63 1.96423 0.00000 0.00001 -0.00001 0.00000 1.96423 D64 -1.21629 -0.00000 0.00001 -0.00003 -0.00002 -1.21631 D65 -2.13025 0.00000 0.00001 -0.00001 0.00000 -2.13025 D66 0.97242 -0.00000 0.00001 -0.00003 -0.00002 0.97240 D67 -0.07285 0.00000 0.00001 -0.00000 0.00000 -0.07284 D68 3.02983 -0.00000 0.00000 -0.00003 -0.00002 3.02981 D69 -0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00042 D70 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D71 3.13595 -0.00000 0.00000 0.00000 0.00000 3.13595 D72 -0.00479 0.00000 0.00000 -0.00000 0.00000 -0.00479 D73 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D74 0.00689 -0.00000 0.00000 -0.00001 -0.00000 0.00688 D75 0.00430 -0.00000 -0.00000 0.00000 -0.00000 0.00430 D76 -3.12960 -0.00000 -0.00000 -0.00000 -0.00000 -3.12961 D77 -3.13889 0.00000 -0.00000 0.00000 -0.00000 -3.13889 D78 0.00288 0.00000 -0.00000 0.00000 0.00000 0.00288 D79 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D80 -3.13955 -0.00000 -0.00000 0.00000 0.00000 -3.13955 D81 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D82 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D83 3.13274 0.00000 -0.00000 0.00000 0.00000 3.13274 D84 -0.00770 0.00000 -0.00000 0.00000 0.00000 -0.00770 D85 0.00030 0.00000 0.00001 0.00000 0.00001 0.00031 D86 -3.13793 -0.00000 0.00001 -0.00000 0.00000 -3.13793 D87 3.13891 0.00000 0.00001 0.00000 0.00001 3.13892 D88 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D89 -3.07027 0.00000 0.00001 0.00003 0.00004 -3.07023 D90 0.07205 0.00000 0.00001 0.00003 0.00004 0.07209 D91 0.07442 0.00000 0.00002 0.00003 0.00004 0.07446 D92 -3.06645 0.00000 0.00002 0.00003 0.00004 -3.06640 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00177 D95 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D96 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D97 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D98 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D99 -0.00168 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D100 3.13828 0.00000 -0.00000 0.00000 0.00000 3.13829 D101 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D102 0.00918 0.00000 0.00000 0.00000 0.00001 0.00918 D103 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D104 -3.13314 0.00000 0.00000 0.00000 0.00001 -3.13313 D105 3.13850 -0.00000 -0.00000 -0.00000 -0.00000 3.13849 D106 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00239 -0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D108 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14115 D109 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D111 3.13459 0.00000 -0.00000 -0.00000 -0.00000 3.13459 D112 -0.00439 0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D113 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D114 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 -0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.193023D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759264 -1.788653 2.573319 2 9 0 -3.574818 -1.117907 1.751765 3 9 0 -7.052555 -1.122860 -1.405394 4 8 0 -0.882035 0.262042 -1.288579 5 7 0 -2.111491 2.063638 0.702080 6 7 0 1.548878 -1.025127 0.243733 7 7 0 -1.791304 2.766974 -0.420150 8 7 0 -3.438866 3.816372 0.722280 9 7 0 8.657578 1.019090 -1.649265 10 6 0 -1.570867 -0.221848 -0.151421 11 6 0 -0.894440 -1.581166 0.257376 12 6 0 -1.432231 0.809484 1.004695 13 6 0 -3.057714 -0.467879 -0.480329 14 6 0 -0.816477 -2.551485 -0.935750 15 6 0 0.477235 -1.408293 0.870467 16 6 0 -3.986468 -0.899725 0.471619 17 6 0 -3.548651 -0.270469 -1.777059 18 6 0 2.662379 -0.996695 1.066524 19 6 0 -5.327292 -1.127101 0.195730 20 6 0 -4.886928 -0.485098 -2.106413 21 6 0 -3.094658 2.706132 1.362923 22 6 0 2.421633 -1.379299 2.364918 23 6 0 -5.754510 -0.909983 -1.108736 24 6 0 3.956491 -0.572111 0.501941 25 6 0 -2.618339 3.803198 -0.360776 26 6 0 5.141218 -0.601686 1.260309 27 6 0 4.020720 -0.122660 -0.829228 28 6 0 6.349485 -0.193902 0.713193 29 6 0 5.224547 0.287042 -1.387259 30 6 0 6.400540 0.255154 -0.618686 31 6 0 7.645234 0.676388 -1.187515 32 1 0 -1.536843 -2.021096 1.024851 33 1 0 -0.372153 1.022280 1.156647 34 1 0 -1.858016 0.424833 1.930445 35 1 0 -0.164093 -2.148560 -1.711268 36 1 0 -1.808309 -2.720588 -1.361884 37 1 0 -0.415549 -3.514117 -0.607294 38 1 0 -1.063168 1.220961 -1.357176 39 1 0 -2.850966 0.053119 -2.539711 40 1 0 -6.007486 -1.459877 0.969977 41 1 0 -5.254774 -0.328892 -3.113859 42 1 0 -3.515301 2.339388 2.288445 43 1 0 3.110589 -1.440117 3.194190 44 1 0 -2.621717 4.570511 -1.122389 45 1 0 5.125907 -0.950481 2.287090 46 1 0 3.111258 -0.098513 -1.417164 47 1 0 7.255688 -0.222376 1.308130 48 1 0 5.260977 0.632774 -2.414567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461963 0.000000 3 F 8.791925 4.697057 0.000000 4 O 4.670489 4.289410 6.325102 0.000000 5 N 5.155862 3.655871 6.245745 2.952970 0.000000 6 N 2.575545 5.341819 8.758643 3.148671 4.811326 7 N 6.018305 4.794835 6.616818 2.802789 1.362571 8 N 7.243407 5.042364 6.479333 4.818111 2.198729 9 N 9.386000 12.874985 15.857355 9.576399 11.072161 10 C 3.912620 2.905315 5.695013 1.414839 2.498836 11 C 2.853310 3.103584 6.395095 2.405732 3.868277 12 C 3.743467 2.977184 6.413308 2.421057 1.458037 13 C 5.063450 2.381633 4.152530 2.433029 2.949916 14 C 3.921534 4.109297 6.414843 2.836322 5.065462 15 C 1.767461 4.156939 7.871388 3.049445 4.334070 16 C 5.265863 1.362290 3.601924 3.753066 3.514281 17 C 6.307836 3.629247 3.625197 2.762792 3.695891 18 C 2.553326 6.275896 10.025280 4.437770 5.682279 19 C 6.567857 2.343608 2.353752 4.888068 4.558353 20 C 7.448398 4.124030 2.363918 4.155266 4.699653 21 C 6.043249 3.873632 6.163579 4.230808 1.347639 22 C 1.724666 6.033382 10.200061 5.191942 5.930266 23 C 7.533846 3.602327 1.348422 5.014679 5.039153 24 C 3.999105 7.653794 11.186615 5.226195 6.618733 25 C 7.161418 5.440125 6.709661 4.051587 2.100626 26 C 4.725930 8.745130 12.492626 6.597154 7.747087 27 C 4.998996 8.083578 11.133274 4.939232 6.687961 28 C 6.103595 10.021188 13.600223 7.517304 8.756982 29 C 6.319291 9.447549 12.357807 6.107430 7.831927 30 C 6.796325 10.344665 13.546350 7.313324 8.801688 31 C 8.224165 11.736627 14.809111 8.537928 10.034376 32 H 2.779189 2.344673 6.093931 3.315638 4.137566 33 H 3.344907 3.897643 7.469501 2.610953 2.077584 34 H 3.487544 2.315034 6.364465 3.367664 2.063689 35 H 4.397705 4.968691 6.971121 2.550512 5.230604 36 H 4.790277 3.922238 5.482403 3.124010 5.219261 37 H 3.804433 4.613888 7.099642 3.865377 5.975118 38 H 5.275208 4.630788 6.431841 0.978284 2.459597 39 H 6.524489 4.506887 4.508098 2.342150 3.885643 40 H 6.961874 2.577986 2.616895 5.859721 5.259820 41 H 8.404972 5.207601 2.604084 4.775113 5.492342 42 H 5.949268 3.499208 6.176065 4.903526 2.136183 43 H 2.456764 6.846829 11.160032 6.239680 6.764394 44 H 8.094952 6.444165 7.219895 4.649410 3.142201 45 H 4.455562 8.718785 12.727101 7.095843 7.998569 46 H 4.930761 7.468927 10.215308 4.011598 6.036820 47 H 6.801283 10.876518 14.591090 8.555706 9.661118 48 H 7.141970 9.924438 12.478932 6.256347 8.131060 6 7 8 9 10 6 N 0.000000 7 N 5.096822 0.000000 8 N 6.967547 2.262927 0.000000 9 N 7.635173 10.665128 12.640133 0.000000 10 C 3.245646 3.008964 4.534313 10.411750 0.000000 11 C 2.505826 4.491072 5.985287 10.081549 1.572391 12 C 3.582161 2.447629 3.625978 10.435118 1.555464 13 C 4.696326 3.474434 4.466134 11.866994 1.542538 14 C 3.052188 5.431587 7.083473 10.149671 2.571281 15 C 1.299242 4.923903 6.531074 8.897148 2.578105 16 C 5.541455 4.365625 4.754395 12.963483 2.585116 17 C 5.535152 3.762383 4.791765 12.274824 2.560604 18 C 1.384802 6.017533 7.778773 6.883408 4.472600 19 C 6.877094 5.295880 5.318020 14.268382 3.879527 20 C 6.872730 4.796076 5.347993 13.635439 3.858440 21 C 6.061131 2.209475 1.327229 12.248854 3.631562 22 C 2.320896 6.534296 8.002419 7.794417 4.859188 23 C 7.428453 5.449878 5.572545 14.550662 4.346591 24 C 2.463431 6.710953 8.602246 5.409235 5.576850 25 C 6.406548 1.327129 1.358841 11.685793 4.164376 26 C 3.757344 7.888706 9.665741 4.843275 6.869450 27 C 2.841777 6.503611 8.577212 4.845255 5.633393 28 C 4.894605 8.736344 10.578005 3.518500 7.967454 29 C 4.229949 7.503835 9.589632 3.519977 6.925599 30 C 5.091317 8.570588 10.549615 2.596133 7.999325 31 C 6.489159 9.695755 11.677503 1.164258 9.317555 32 H 3.335232 5.007833 6.146972 10.969040 2.149899 33 H 2.952228 2.746678 4.171373 9.455643 2.166982 34 H 4.068699 3.318942 3.932084 11.124081 2.198822 35 H 2.831678 5.336411 7.226805 9.373351 2.850326 36 H 4.089413 5.567809 7.052255 11.117669 2.786629 37 H 3.283031 6.432716 8.040167 10.195945 3.518752 38 H 3.798764 1.948938 4.087081 9.727228 1.947640 39 H 5.316842 3.602837 5.014806 11.583288 2.723635 40 H 7.603622 6.129838 5.873497 15.101980 4.740658 41 H 7.618915 5.369924 5.932681 14.054026 4.728496 42 H 6.414571 3.239056 2.154112 12.861871 4.036546 43 H 3.363978 7.402136 8.754220 7.763751 5.881608 44 H 7.111351 2.106055 2.153894 11.836920 5.001376 45 H 4.120196 8.306409 9.926069 5.643297 7.164079 46 H 2.461346 5.765429 7.925129 5.662559 4.851764 47 H 5.860463 9.683555 11.446755 3.500387 8.946416 48 H 4.857455 7.633294 9.780714 3.503116 7.247503 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545416 0.000000 14 C 1.539853 3.929451 3.093859 0.000000 15 C 1.512368 2.929609 3.899345 2.498599 0.000000 16 C 3.173469 3.119245 1.398313 3.841594 4.510251 17 C 3.591892 3.658372 1.400535 3.657268 4.950938 18 C 3.694223 4.475705 5.949106 4.304522 2.232197 19 C 4.456474 4.424510 2.458174 4.863802 5.850374 20 C 4.767476 4.825958 2.447544 4.712640 6.203898 21 C 4.944099 2.547403 3.670598 6.173859 5.470779 22 C 3.934313 4.636081 6.240942 4.770092 2.452531 23 C 5.092842 5.109330 2.804116 5.206594 6.557454 24 C 4.960799 5.585686 7.083416 5.363404 3.597254 25 C 5.687294 3.497669 4.295282 6.630181 6.185319 26 C 6.196323 6.728074 8.382733 6.642178 4.749246 27 C 5.240873 5.828108 7.095431 5.413780 4.134986 28 C 7.389636 7.851552 9.486567 7.721931 5.998567 29 C 6.605832 7.092749 8.365899 6.689923 5.523446 30 C 7.573393 8.018414 9.486858 7.750038 6.330101 31 C 8.950435 9.339372 10.787147 9.059972 7.743474 32 H 1.093270 2.832583 2.644068 2.155039 2.110894 33 H 2.803462 1.091850 3.480301 4.165014 2.590568 34 H 2.784183 1.089157 2.836907 4.261261 3.152349 35 H 2.175064 4.211253 3.565521 1.090588 2.761277 36 H 2.180698 4.266560 2.722654 1.092665 3.453871 37 H 2.171011 4.725005 4.034442 1.093292 2.723112 38 H 3.238388 2.425687 2.756674 3.803919 3.774680 39 H 3.784518 3.892006 2.134300 3.673662 4.984171 40 H 5.163889 5.107265 3.433454 5.636486 6.485689 41 H 5.652074 5.733256 3.432474 5.420569 7.063702 42 H 5.134677 2.885793 3.969414 6.449785 5.656511 43 H 4.968402 5.521938 7.245363 5.806323 3.512158 44 H 6.536846 4.481594 5.097814 7.349595 7.022896 45 H 6.384519 6.910224 8.652350 6.947074 4.881246 46 H 4.587805 5.228112 6.250624 4.655742 3.726507 47 H 8.329164 8.754242 10.470201 8.695953 6.895316 48 H 7.066113 7.518086 8.611232 7.018679 6.151552 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676113 6.869516 0.000000 19 C 1.387668 2.790928 8.038043 0.000000 20 C 2.762063 1.394821 8.204956 2.430217 0.000000 21 C 3.819941 4.350373 6.851442 4.587011 5.043062 22 C 6.699129 7.350494 1.374835 8.050765 8.614375 23 C 2.371413 2.391956 8.693865 1.389707 1.388736 24 C 7.949771 7.849330 1.474365 9.305397 9.220474 25 C 4.968113 4.412040 7.277509 5.652962 5.155893 26 C 9.166544 9.211359 2.517584 10.535611 10.578853 27 C 8.149301 7.629916 2.490563 9.457525 9.006041 28 C 10.362841 10.206876 3.789997 11.725432 11.588441 29 C 9.471359 8.799532 3.772763 10.763223 10.166381 30 C 10.507733 10.030180 4.287296 11.837059 11.409130 31 C 11.854676 11.249318 5.719156 13.170132 12.619370 32 H 2.750309 3.868173 4.322569 3.981730 4.836028 33 H 4.150499 4.513088 3.645925 5.486037 5.770870 34 H 2.900507 4.133676 4.816749 4.177752 5.128207 35 H 4.575493 3.871277 4.126968 5.598094 5.022790 36 H 3.379593 3.033849 5.371780 4.165166 3.876807 37 H 4.555279 4.658962 4.314246 5.519775 5.604957 38 H 4.048145 2.928871 4.967093 5.109566 4.253602 39 H 3.356394 1.083102 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682765 1.082987 3.416141 41 H 3.845790 2.168250 8.977911 3.405258 1.083817 42 H 3.743623 4.831230 7.126449 4.436137 5.401283 43 H 7.620540 8.392071 2.219116 8.960278 9.642029 44 H 5.858915 4.972211 7.981653 6.443629 5.626603 45 H 9.291604 9.603524 2.749707 10.661818 10.944237 46 H 7.388312 6.671842 2.678979 8.652661 8.037132 47 H 11.293566 11.236300 4.664379 12.664413 12.616309 48 H 9.807847 8.878727 4.639598 11.046368 10.213940 21 22 23 24 25 21 C 0.000000 22 C 6.937161 0.000000 23 C 5.124471 8.895833 0.000000 24 C 7.823482 2.545196 9.849466 0.000000 25 C 2.097993 7.725866 5.710437 7.944558 0.000000 26 C 8.875914 3.036608 11.154565 1.406974 9.068718 27 C 7.964684 3.786659 9.810868 1.406465 7.727154 28 C 9.900717 4.422826 12.261277 2.431890 9.876846 29 C 9.089812 4.971102 11.047631 2.432116 8.656090 30 C 10.004642 5.234981 12.220595 2.813103 9.695118 31 C 11.223630 6.643165 13.493551 4.244978 10.761104 32 H 4.988763 4.228146 4.855459 5.705236 6.083748 33 H 3.207794 3.877208 6.151046 4.659172 3.883482 34 H 2.656254 4.664660 5.118693 6.069845 4.152245 35 H 6.450341 4.888050 5.757594 4.935858 6.578037 36 H 6.207137 5.794870 4.349124 6.428275 6.649673 37 H 7.053430 4.630453 5.961331 5.385215 7.645663 38 H 3.705620 5.723562 5.158618 5.645210 3.174794 39 H 4.725295 7.342173 3.377251 7.482248 4.343382 40 H 5.098490 8.544144 2.165047 10.014391 6.399780 41 H 5.824007 9.489340 2.146607 9.898514 5.621782 42 H 1.080756 7.005831 5.207044 8.215601 3.156843 43 H 7.684400 1.079838 9.868444 2.952488 8.541121 44 H 3.142667 8.543823 6.312717 8.506340 1.081126 45 H 9.044478 2.739168 11.398103 2.167361 9.464777 46 H 7.355835 4.052177 8.908168 2.149809 7.011960 47 H 10.756804 5.081669 13.250634 3.414229 10.792910 48 H 9.401323 5.912173 11.199386 3.414594 8.738035 26 27 28 29 30 26 C 0.000000 27 C 2.418914 0.000000 28 C 1.387636 2.794152 0.000000 29 C 2.793993 1.388688 2.430780 0.000000 30 C 2.418820 2.418804 1.406471 1.405233 0.000000 31 C 3.727655 3.728799 2.459484 2.459921 1.431876 32 H 6.831301 6.158586 8.101231 7.540701 8.419298 33 H 5.748502 4.954990 6.845157 6.191534 7.043413 34 H 7.105780 6.517291 8.320314 7.822330 8.644687 35 H 6.274505 4.732328 7.219792 5.922379 7.075732 36 H 7.724091 6.403947 8.788612 7.649023 8.763138 37 H 6.545828 5.588535 7.650700 6.846009 7.788877 38 H 6.976222 5.284881 7.825324 6.356766 7.562082 39 H 8.873778 7.083553 9.761696 8.160685 9.451006 40 H 11.185454 10.275710 12.424305 11.608913 12.626333 41 H 11.282040 9.554940 12.219795 10.638454 11.933707 42 H 9.200126 8.518990 10.305969 9.700922 10.541317 43 H 2.926827 4.330349 4.266011 5.333064 5.313732 44 H 9.627670 8.138413 10.322377 8.943272 10.013848 45 H 1.084515 3.408543 2.132301 3.878407 3.394375 46 H 3.397468 1.083224 3.877324 2.148381 3.403238 47 H 2.148754 3.878564 1.084419 3.413234 2.161466 48 H 3.878524 2.149934 3.413374 1.084536 2.160183 31 32 33 34 35 31 C 0.000000 32 H 9.822501 0.000000 33 H 8.360218 3.261289 0.000000 34 H 10.004835 2.627893 1.778621 0.000000 35 H 8.321071 3.063828 4.280473 4.770095 0.000000 36 H 10.046857 2.501897 4.734406 4.553633 1.775594 37 H 9.103473 2.479982 4.867470 4.902669 1.773904 38 H 8.727062 4.050845 2.614629 3.474774 3.505337 39 H 10.601279 4.328439 4.554871 4.594172 3.571133 40 H 13.986249 4.506065 6.160594 4.657545 6.465957 41 H 13.081728 5.815108 6.625925 6.127893 5.585113 42 H 11.807007 4.952251 3.590978 2.557397 6.882586 43 H 6.651461 5.161607 4.726994 5.455467 5.940450 44 H 10.980834 7.016898 4.779591 5.204774 7.178621 45 H 4.589836 6.865254 5.949651 7.126982 6.738424 46 H 4.605448 5.591476 4.473794 6.014488 3.875191 47 H 2.681001 8.979101 7.730206 9.157825 8.238938 48 H 2.681835 8.067402 6.681126 8.342807 6.136923 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011367 4.837633 0.000000 39 H 3.188708 4.731877 2.440997 0.000000 40 H 4.965889 6.162584 6.086773 4.956882 0.000000 41 H 4.546179 6.312418 4.801827 2.500775 4.303885 42 H 6.468546 7.228921 4.533695 5.383258 4.731148 43 H 6.825904 5.584479 6.724322 8.405207 9.385456 44 H 7.340239 8.396053 3.701849 4.740062 7.225441 45 H 8.033159 6.757028 7.503365 9.377405 11.222598 46 H 5.574986 4.976003 4.378406 6.068872 9.523825 47 H 9.773745 8.564595 8.853838 10.817866 13.325072 48 H 7.894807 7.258504 6.438854 8.133589 11.950422 41 42 43 44 45 41 H 0.000000 42 H 6.271394 0.000000 43 H 10.535920 7.681631 0.000000 44 H 5.907884 4.172552 9.360546 0.000000 45 H 11.718156 9.246282 2.263643 10.106017 0.000000 46 H 8.539458 7.974095 4.802550 7.399572 4.301879 47 H 13.269401 11.114759 4.714018 11.244657 2.454479 48 H 10.582761 10.102174 6.354463 8.905748 4.962915 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.480098 4.309133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691955 0.0622140 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2279534419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= -0.000001 -0.000001 0.000004 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3164 597. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 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 0.000000321 -0.000001664 -0.000001184 2 9 0.000000639 -0.000002083 -0.000000213 3 9 -0.000000091 0.000000369 -0.000000145 4 8 -0.000000310 0.000001714 0.000000835 5 7 0.000000210 -0.000001149 0.000002662 6 7 -0.000000230 0.000000460 -0.000000487 7 7 -0.000001368 0.000000202 0.000003150 8 7 -0.000000057 -0.000001444 0.000003637 9 7 -0.000000868 0.000002417 0.000000127 10 6 -0.000000301 -0.000000353 -0.000000068 11 6 0.000000425 -0.000000292 -0.000001388 12 6 -0.000000106 -0.000001412 0.000000716 13 6 0.000000191 0.000000106 0.000000528 14 6 0.000000026 0.000001042 -0.000001869 15 6 0.000000803 -0.000001395 -0.000001868 16 6 0.000000510 -0.000000581 -0.000000624 17 6 -0.000000228 0.000001193 0.000000137 18 6 0.000000591 -0.000000594 -0.000001240 19 6 -0.000000621 -0.000000890 -0.000001006 20 6 -0.000000278 0.000001301 0.000000212 21 6 -0.000000224 -0.000001955 0.000002881 22 6 0.000000286 -0.000002216 -0.000001829 23 6 0.000000255 0.000000205 0.000000637 24 6 -0.000000017 0.000000064 -0.000001002 25 6 -0.000000021 0.000000672 0.000002867 26 6 -0.000000003 -0.000000388 -0.000001475 27 6 -0.000000126 0.000001045 0.000000025 28 6 -0.000000219 0.000000231 -0.000001299 29 6 -0.000000193 0.000001789 -0.000000112 30 6 -0.000000232 0.000001274 -0.000000179 31 6 0.000000755 0.000002159 -0.000000553 32 1 0.000000332 -0.000001272 -0.000001251 33 1 0.000000082 -0.000001106 0.000000880 34 1 0.000000055 -0.000002114 0.000000926 35 1 0.000000040 0.000001455 -0.000001795 36 1 0.000000066 0.000000938 -0.000002269 37 1 0.000000433 0.000000374 -0.000003074 38 1 -0.000000034 0.000001057 0.000001152 39 1 -0.000000387 0.000001899 0.000000378 40 1 0.000000436 -0.000001586 -0.000000457 41 1 -0.000000238 0.000002147 0.000000468 42 1 -0.000000049 -0.000002580 0.000002748 43 1 0.000000555 -0.000002535 -0.000001505 44 1 -0.000000825 0.000000885 0.000004508 45 1 0.000000387 -0.000001515 -0.000001158 46 1 -0.000000276 0.000001629 -0.000000461 47 1 0.000000223 -0.000000303 -0.000000959 48 1 -0.000000321 0.000002802 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004508 RMS 0.000001273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000879 RMS 0.000000199 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 21 DE= -3.32D-11 DEPred=-1.19D-10 R= 2.78D-01 Trust test= 2.78D-01 RLast= 1.40D-04 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00078 0.00240 0.00320 0.00476 0.00553 Eigenvalues --- 0.00712 0.00962 0.01304 0.01366 0.01471 Eigenvalues --- 0.01741 0.01798 0.01866 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02106 0.02119 0.02129 Eigenvalues --- 0.02130 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02199 0.02227 0.02234 0.02248 0.02384 Eigenvalues --- 0.02445 0.02479 0.02897 0.03769 0.04068 Eigenvalues --- 0.04756 0.04895 0.05333 0.05483 0.05514 Eigenvalues --- 0.05627 0.05816 0.05898 0.06430 0.07111 Eigenvalues --- 0.07951 0.08243 0.08456 0.09420 0.12509 Eigenvalues --- 0.14566 0.15113 0.15475 0.15975 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16028 0.16079 0.16132 0.16253 0.17327 Eigenvalues --- 0.18051 0.18947 0.19601 0.20269 0.21942 Eigenvalues --- 0.22403 0.22746 0.22918 0.23869 0.23907 Eigenvalues --- 0.24108 0.24380 0.24813 0.24997 0.25006 Eigenvalues --- 0.25135 0.25472 0.25740 0.25962 0.26143 Eigenvalues --- 0.26648 0.27746 0.28536 0.29175 0.30136 Eigenvalues --- 0.31267 0.31704 0.33531 0.34246 0.34443 Eigenvalues --- 0.34537 0.34665 0.34697 0.34816 0.35099 Eigenvalues --- 0.35359 0.35435 0.35444 0.35528 0.35550 Eigenvalues --- 0.35632 0.35687 0.35729 0.35907 0.36087 Eigenvalues --- 0.36747 0.40837 0.41103 0.41205 0.41689 Eigenvalues --- 0.42040 0.42669 0.43980 0.44356 0.45236 Eigenvalues --- 0.45650 0.46130 0.46450 0.47019 0.47125 Eigenvalues --- 0.47507 0.47931 0.48319 0.49813 0.50271 Eigenvalues --- 0.51381 0.53097 0.53629 0.54914 0.59769 Eigenvalues --- 0.62314 0.63277 1.25749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.25305886D-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: 0.52412 0.47588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 -0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 -0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 -0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 -0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 0.00000 -0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 0.00000 -0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 -0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78615 -0.00000 -0.00000 -0.00000 -0.00000 2.78614 R34 2.62617 -0.00000 -0.00000 -0.00000 -0.00000 2.62617 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 0.00000 -0.00000 0.00000 0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65880 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 0.00000 -0.00000 0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 0.00000 -0.00000 0.00000 0.00000 2.62424 R46 2.04700 0.00000 -0.00000 0.00000 0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 0.00000 0.00000 -0.00000 0.00000 2.04925 R49 2.65551 -0.00000 -0.00000 0.00000 -0.00000 2.65551 R50 2.04948 0.00000 0.00000 -0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 -0.00000 -0.00000 -0.00000 1.55710 A2 1.87701 0.00000 -0.00000 0.00000 0.00000 1.87702 A3 2.10072 0.00000 -0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 0.00000 -0.00000 0.00000 0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 0.00000 -0.00000 0.00000 0.00000 1.87044 A10 1.90416 -0.00000 -0.00000 0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 0.00000 1.93099 A12 1.91943 0.00000 -0.00000 0.00000 -0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 0.00000 1.90944 A14 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 -0.00000 -0.00000 0.00000 -0.00000 1.94452 A16 1.97877 -0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A19 1.89665 -0.00000 0.00000 -0.00000 0.00000 1.89665 A20 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 -0.00000 -0.00000 -0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 -0.00000 0.00000 0.00000 1.94201 A26 1.90720 -0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 -0.00000 -0.00000 0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 -0.00000 0.00000 2.10926 A29 2.02754 0.00000 0.00000 -0.00000 0.00000 2.02754 A30 1.92673 -0.00000 -0.00000 0.00000 -0.00000 1.92672 A31 1.93237 0.00000 -0.00000 0.00000 0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 -0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 0.00000 0.00000 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1.92977 A55 2.14374 0.00000 0.00000 -0.00000 0.00000 2.14374 A56 2.20966 0.00000 -0.00000 0.00000 -0.00000 2.20966 A57 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A58 2.10459 -0.00000 0.00000 -0.00000 -0.00000 2.10459 A59 2.25133 0.00000 -0.00000 0.00000 -0.00000 2.25133 A60 2.06892 0.00000 -0.00000 0.00000 0.00000 2.06892 A61 2.08476 -0.00000 -0.00000 -0.00000 -0.00000 2.08476 A62 2.12950 0.00000 0.00000 -0.00000 0.00000 2.12950 A63 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A64 2.08811 -0.00000 0.00000 -0.00000 -0.00000 2.08811 A65 2.06964 -0.00000 -0.00000 -0.00000 -0.00000 2.06964 A66 2.00372 -0.00000 -0.00000 -0.00000 -0.00000 2.00372 A67 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A68 2.15642 0.00000 -0.00000 -0.00000 -0.00000 2.15642 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10039 -0.00000 0.00000 0.00000 0.00000 2.10039 A71 2.07156 -0.00000 -0.00000 -0.00000 -0.00000 2.07156 A72 2.11087 0.00000 -0.00000 0.00000 0.00000 2.11087 A73 2.07429 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.865290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759263 -1.788663 2.573314 2 9 0 -3.574812 -1.117918 1.751763 3 9 0 -7.052555 -1.122851 -1.405392 4 8 0 -0.882034 0.262048 -1.288576 5 7 0 -2.111488 2.063635 0.702087 6 7 0 1.548878 -1.025126 0.243733 7 7 0 -1.791293 2.766976 -0.420138 8 7 0 -3.438871 3.816363 0.722275 9 7 0 8.657575 1.019090 -1.649270 10 6 0 -1.570866 -0.221848 -0.151419 11 6 0 -0.894440 -1.581167 0.257373 12 6 0 -1.432231 0.809479 1.004700 13 6 0 -3.057712 -0.467876 -0.480328 14 6 0 -0.816480 -2.551482 -0.935756 15 6 0 0.477235 -1.408297 0.870463 16 6 0 -3.986465 -0.899727 0.471618 17 6 0 -3.548652 -0.270457 -1.777056 18 6 0 2.662379 -0.996698 1.066523 19 6 0 -5.327290 -1.127102 0.195731 20 6 0 -4.886929 -0.485083 -2.106409 21 6 0 -3.094666 2.706122 1.362920 22 6 0 2.421633 -1.379311 2.364914 23 6 0 -5.754510 -0.909975 -1.108733 24 6 0 3.956490 -0.572111 0.501941 25 6 0 -2.618332 3.803197 -0.360772 26 6 0 5.141211 -0.601651 1.260320 27 6 0 4.020725 -0.122693 -0.829238 28 6 0 6.349478 -0.193867 0.713202 29 6 0 5.224552 0.287008 -1.387271 30 6 0 6.400539 0.255154 -0.618688 31 6 0 7.645233 0.676388 -1.187518 32 1 0 -1.536842 -2.021099 1.024848 33 1 0 -0.372153 1.022273 1.156654 34 1 0 -1.858018 0.424826 1.930449 35 1 0 -0.164097 -2.148555 -1.711275 36 1 0 -1.808313 -2.720584 -1.361889 37 1 0 -0.415551 -3.514116 -0.607305 38 1 0 -1.063156 1.220969 -1.357164 39 1 0 -2.850968 0.053135 -2.539707 40 1 0 -6.007481 -1.459883 0.969978 41 1 0 -5.254777 -0.328871 -3.113853 42 1 0 -3.515319 2.339375 2.288436 43 1 0 3.110589 -1.440138 3.194185 44 1 0 -2.621705 4.570512 -1.122382 45 1 0 5.125896 -0.950416 2.287111 46 1 0 3.111267 -0.098572 -1.417183 47 1 0 7.255676 -0.222315 1.308148 48 1 0 5.260986 0.632714 -2.414587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461956 0.000000 3 F 8.791923 4.697057 0.000000 4 O 4.670489 4.289408 6.325103 0.000000 5 N 5.155862 3.655874 6.245743 2.952966 0.000000 6 N 2.575545 5.341812 8.758642 3.148669 4.811321 7 N 6.018301 4.794840 6.616824 2.802784 1.362572 8 N 7.243411 5.042366 6.479314 4.818100 2.198729 9 N 9.386002 12.874980 15.857351 9.576396 11.072158 10 C 3.912619 2.905313 5.695013 1.414839 2.498835 11 C 2.853309 3.103578 6.395094 2.405733 3.868276 12 C 3.743466 2.977182 6.413305 2.421056 1.458037 13 C 5.063449 2.381633 4.152530 2.433029 2.949914 14 C 3.921535 4.109290 6.414841 2.836324 5.065460 15 C 1.767462 4.156934 7.871387 3.049445 4.334069 16 C 5.265859 1.362291 3.601924 3.753066 3.514281 17 C 6.307837 3.629247 3.625197 2.762793 3.695885 18 C 2.553327 6.275890 10.025279 4.437769 5.682276 19 C 6.567854 2.343609 2.353752 4.888068 4.558353 20 C 7.448397 4.124030 2.363918 4.155267 4.699648 21 C 6.043255 3.873632 6.163560 4.230800 1.347638 22 C 1.724666 6.033376 10.200059 5.191942 5.930266 23 C 7.533844 3.602327 1.348423 5.014679 5.039150 24 C 3.999105 7.653788 11.186613 5.226192 6.618729 25 C 7.161418 5.440131 6.709658 4.051578 2.100627 26 C 4.725931 8.745119 12.492622 6.597145 7.747065 27 C 4.998996 8.083577 11.133275 4.939237 6.687976 28 C 6.103597 10.021178 13.600218 7.517296 8.756962 29 C 6.319292 9.447547 12.357807 6.107434 7.831941 30 C 6.796327 10.344660 13.546348 7.313321 8.801685 31 C 8.224167 11.736623 14.809109 8.537925 10.034375 32 H 2.779186 2.344667 6.093932 3.315639 4.137565 33 H 3.344906 3.897640 7.469499 2.610952 2.077583 34 H 3.487545 2.315031 6.364460 3.367664 2.063690 35 H 4.397706 4.968683 6.971118 2.550512 5.230601 36 H 4.790277 3.922230 5.482401 3.124014 5.219259 37 H 3.804434 4.613881 7.099642 3.865378 5.975117 38 H 5.275202 4.630792 6.431852 0.978284 2.459593 39 H 6.524491 4.506887 4.508098 2.342152 3.885636 40 H 6.961869 2.577985 2.616897 5.859720 5.259820 41 H 8.404972 5.207600 2.604083 4.775114 5.492336 42 H 5.949278 3.499204 6.176035 4.903518 2.136183 43 H 2.456763 6.846824 11.160030 6.239681 6.764397 44 H 8.094951 6.444172 7.219897 4.649402 3.142203 45 H 4.455564 8.718771 12.727096 7.095831 7.998533 46 H 4.930761 7.468931 10.215311 4.011613 6.036855 47 H 6.801285 10.876505 14.591084 8.555694 9.661089 48 H 7.141970 9.924440 12.478933 6.256355 8.131086 6 7 8 9 10 6 N 0.000000 7 N 5.096813 0.000000 8 N 6.967543 2.262926 0.000000 9 N 7.635172 10.665117 12.640134 0.000000 10 C 3.245644 3.008964 4.534306 10.411748 0.000000 11 C 2.505827 4.491071 5.985282 10.081548 1.572391 12 C 3.582158 2.447628 3.625978 10.435118 1.555464 13 C 4.696324 3.474436 4.466121 11.866990 1.542538 14 C 3.052192 5.431586 7.083464 10.149670 2.571280 15 C 1.299241 4.923899 6.531074 8.897147 2.578105 16 C 5.541451 4.365630 4.754387 12.963479 2.585114 17 C 5.535153 3.762384 4.791743 12.274821 2.560604 18 C 1.384802 6.017524 7.778773 6.883408 4.472599 19 C 6.877092 5.295886 5.318009 14.268379 3.879526 20 C 6.872730 4.796078 5.347968 13.635436 3.858439 21 C 6.061129 2.209475 1.327229 12.248859 3.631556 22 C 2.320896 6.534291 8.002425 7.794420 4.859187 23 C 7.428452 5.449883 5.572526 14.550659 4.346590 24 C 2.463431 6.710942 8.602245 5.409236 5.576848 25 C 6.406540 1.327129 1.358841 11.685785 4.164372 26 C 3.757345 7.888675 9.665720 4.843276 6.869442 27 C 2.841774 6.503622 8.577233 4.845255 5.633397 28 C 4.894605 8.736315 10.577987 3.518501 7.967446 29 C 4.229947 7.503843 9.589652 3.519977 6.925602 30 C 5.091316 8.570577 10.549616 2.596134 7.999323 31 C 6.489158 9.695744 11.677505 1.164258 9.317554 32 H 3.335232 5.007833 6.146969 10.969038 2.149899 33 H 2.952224 2.746674 4.171376 9.455645 2.166981 34 H 4.068699 3.318942 3.932087 11.124084 2.198822 35 H 2.831683 5.336407 7.226794 9.373352 2.850324 36 H 4.089417 5.567810 7.052244 11.117669 2.786630 37 H 3.283035 6.432714 8.040160 10.195943 3.518752 38 H 3.798754 1.948933 4.087072 9.727215 1.947642 39 H 5.316844 3.602835 5.014782 11.583286 2.723636 40 H 7.603618 6.129845 5.873490 15.101975 4.740656 41 H 7.618916 5.369926 5.932652 14.054023 4.728496 42 H 6.414574 3.239055 2.154112 12.861883 4.036540 43 H 3.363978 7.402134 8.754232 7.763756 5.881609 44 H 7.111342 2.106056 2.153894 11.836907 5.001374 45 H 4.120198 8.306365 9.926033 5.643298 7.164068 46 H 2.461342 5.765462 7.925169 5.662558 4.851775 47 H 5.860463 9.683516 11.446725 3.500390 8.946406 48 H 4.857452 7.633317 9.780748 3.503116 7.247510 11 12 13 14 15 11 C 0.000000 12 C 2.561817 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093858 0.000000 15 C 1.512368 2.929610 3.899344 2.498599 0.000000 16 C 3.173466 3.119243 1.398313 3.841589 4.510249 17 C 3.591894 3.658369 1.400535 3.657270 4.950939 18 C 3.694223 4.475704 5.949104 4.304525 2.232197 19 C 4.456472 4.424507 2.458174 4.863798 5.850372 20 C 4.767477 4.825954 2.447544 4.712642 6.203898 21 C 4.944096 2.547404 3.670584 6.173852 5.470781 22 C 3.934312 4.636081 6.240940 4.770092 2.452530 23 C 5.092841 5.109327 2.804115 5.206593 6.557453 24 C 4.960799 5.585684 7.083414 5.363406 3.597253 25 C 5.687291 3.497670 4.295278 6.630175 6.185317 26 C 6.196324 6.728059 8.382726 6.642189 4.749246 27 C 5.240870 5.828122 7.095433 5.413771 4.134983 28 C 7.389636 7.851539 9.486560 7.721940 5.998567 29 C 6.605830 7.092761 8.365901 6.689915 5.523444 30 C 7.573392 8.018414 9.486856 7.750039 6.330100 31 C 8.950434 9.339373 10.787145 9.059973 7.743474 32 H 1.093270 2.832582 2.644069 2.155040 2.110893 33 H 2.803461 1.091850 3.480299 4.165014 2.590568 34 H 2.784183 1.089157 2.836904 4.261261 3.152351 35 H 2.175063 4.211252 3.565518 1.090588 2.761278 36 H 2.180698 4.266560 2.722654 1.092666 3.453871 37 H 2.171012 4.725005 4.034442 1.093292 2.723112 38 H 3.238389 2.425684 2.756681 3.803922 3.774675 39 H 3.784521 3.892004 2.134301 3.673668 4.984173 40 H 5.163885 5.107262 3.433453 5.636480 6.485685 41 H 5.652075 5.733253 3.432473 5.420571 7.063703 42 H 5.134674 2.885795 3.969397 6.449778 5.656517 43 H 4.968401 5.521941 7.245363 5.806322 3.512157 44 H 6.536844 4.481595 5.097812 7.349590 7.022892 45 H 6.384522 6.910198 8.652341 6.947094 4.881249 46 H 4.587800 5.228140 6.250631 4.655721 3.726503 47 H 8.329165 8.754222 10.470192 8.695966 6.895316 48 H 7.066109 7.518106 8.611237 7.018663 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676110 6.869517 0.000000 19 C 1.387669 2.790929 8.038041 0.000000 20 C 2.762062 1.394821 8.204956 2.430216 0.000000 21 C 3.819931 4.350353 6.851445 4.586998 5.043039 22 C 6.699126 7.350494 1.374835 8.050762 8.614375 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949767 7.849329 1.474364 9.305394 9.220473 25 C 4.968114 4.412030 7.277504 5.652963 5.155883 26 C 9.166536 9.211355 2.517584 10.535605 10.578849 27 C 8.149301 7.629918 2.490562 9.457526 9.006043 28 C 10.362834 10.206871 3.789996 11.725426 11.588437 29 C 9.471359 8.799534 3.772762 10.763223 10.166383 30 C 10.507730 10.030178 4.287297 11.837056 11.409128 31 C 11.854673 11.249316 5.719157 13.170130 12.619369 32 H 2.750308 3.868177 4.322568 3.981729 4.836031 33 H 4.150496 4.513086 3.645923 5.486034 5.770867 34 H 2.900502 4.133673 4.816750 4.177748 5.128202 35 H 4.575488 3.871277 4.126972 5.598089 5.022789 36 H 3.379589 3.033854 5.371783 4.165161 3.876810 37 H 4.555276 4.658966 4.314249 5.519773 5.604960 38 H 4.048152 2.928881 4.967083 5.109575 4.253613 39 H 3.356394 1.083103 6.671134 3.873984 2.150015 40 H 2.155607 3.873857 8.682761 1.082987 3.416142 41 H 3.845790 2.168249 8.977912 3.405257 1.083817 42 H 3.743606 4.831206 7.126458 4.436115 5.401254 43 H 7.620538 8.392072 2.219116 8.960275 9.642029 44 H 5.858918 4.972203 7.981646 6.443634 5.626598 45 H 9.291594 9.603519 2.749708 10.661810 10.944232 46 H 7.388317 6.671849 2.678978 8.652665 8.037137 47 H 11.293556 11.236293 4.664379 12.664405 12.616303 48 H 9.807849 8.878731 4.639598 11.046370 10.213943 21 22 23 24 25 21 C 0.000000 22 C 6.937169 0.000000 23 C 5.124451 8.895831 0.000000 24 C 7.823484 2.545197 9.849464 0.000000 25 C 2.097994 7.725865 5.710434 7.944550 0.000000 26 C 8.875898 3.036609 11.154560 1.406974 9.068689 27 C 7.964706 3.786660 9.810869 1.406465 7.727169 28 C 9.900704 4.422827 12.261272 2.431890 9.876819 29 C 9.089832 4.971103 11.047631 2.432116 8.656102 30 C 10.004646 5.234984 12.220593 2.813104 9.695110 31 C 11.223635 6.643167 13.493549 4.244979 10.761097 32 H 4.988760 4.228143 4.855459 5.705234 6.083747 33 H 3.207798 3.877208 6.151043 4.659170 3.883482 34 H 2.656257 4.664663 5.118688 6.069845 4.152248 35 H 6.450333 4.888052 5.757591 4.935863 6.578029 36 H 6.207128 5.794870 4.349122 6.428278 6.649668 37 H 7.053426 4.630452 5.961331 5.385217 7.645658 38 H 3.705613 5.723554 5.158628 5.645198 3.174786 39 H 4.725275 7.342174 3.377251 7.482248 4.343367 40 H 5.098480 8.544138 2.165047 10.014386 6.399784 41 H 5.823982 9.489341 2.146608 9.898514 5.621769 42 H 1.080756 7.005846 5.207015 8.215610 3.156844 43 H 7.684413 1.079839 9.868442 2.952489 8.541125 44 H 3.142668 8.543821 6.312717 8.506329 1.081126 45 H 9.044448 2.739168 11.398097 2.167362 9.464734 46 H 7.355874 4.052178 8.908172 2.149809 7.011997 47 H 10.756780 5.081670 13.250627 3.414228 10.792871 48 H 9.401356 5.912174 11.199388 3.414594 8.738064 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794151 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831301 6.158582 8.101231 7.540698 8.419297 33 H 5.748484 4.955007 6.845142 6.191549 7.043413 34 H 7.105768 6.517305 8.320304 7.822343 8.644689 35 H 6.274519 4.732319 7.219803 5.922371 7.075734 36 H 7.724102 6.403940 8.788621 7.649016 8.763140 37 H 6.545845 5.588519 7.650712 6.845995 7.788877 38 H 6.976198 5.284882 7.825300 6.356765 7.562069 39 H 8.873775 7.083557 9.761692 8.160688 9.451006 40 H 11.185446 10.275708 12.424298 11.608911 12.626329 41 H 11.282038 9.554942 12.219792 10.638455 11.933706 42 H 9.200118 8.519016 10.305964 9.700947 10.541328 43 H 2.926828 4.330351 4.266013 5.333067 5.313735 44 H 9.627637 8.138426 10.322345 8.943283 10.013836 45 H 1.084515 3.408543 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822500 0.000000 33 H 8.360219 3.261286 0.000000 34 H 10.004838 2.627892 1.778622 0.000000 35 H 8.321073 3.063828 4.280474 4.770095 0.000000 36 H 10.046858 2.501897 4.734406 4.553632 1.775594 37 H 9.103472 2.479984 4.867470 4.902670 1.773904 38 H 8.727050 4.050847 2.614622 3.474773 3.505337 39 H 10.601278 4.328444 4.554870 4.594170 3.571136 40 H 13.986245 4.506061 6.160590 4.657540 6.465951 41 H 13.081727 5.815112 6.625922 6.127889 5.585114 42 H 11.807020 4.952248 3.590986 2.557401 6.882578 43 H 6.651465 5.161604 4.726996 5.455472 5.940451 44 H 10.980822 7.016898 4.779590 5.204777 7.178613 45 H 4.589836 6.865257 5.949620 7.126959 6.738446 46 H 4.605449 5.591471 4.473829 6.014514 3.875169 47 H 2.681002 8.979101 7.730183 9.157809 8.238953 48 H 2.681835 8.067397 6.681151 8.342827 6.136907 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188715 4.731883 2.441007 0.000000 40 H 4.965882 6.162579 6.086781 4.956883 0.000000 41 H 4.546184 6.312423 4.801838 2.500774 4.303885 42 H 6.468534 7.228917 4.533689 5.383235 4.731127 43 H 6.825903 5.584476 6.724315 8.405209 9.385451 44 H 7.340236 8.396048 3.701842 4.740049 7.225449 45 H 8.033178 6.757058 7.503334 9.377401 11.222588 46 H 5.574969 4.975971 4.378424 6.068881 9.523827 47 H 9.773758 8.564615 8.853808 10.817861 13.325062 48 H 7.894794 7.258480 6.438863 8.133594 11.950422 41 42 43 44 45 41 H 0.000000 42 H 6.271362 0.000000 43 H 10.535920 7.681651 0.000000 44 H 5.907875 4.172553 9.360547 0.000000 45 H 11.718153 9.246260 2.263641 10.105969 0.000000 46 H 8.539463 7.974136 4.802552 7.399609 4.301879 47 H 13.269397 11.114745 4.714018 11.244612 2.454478 48 H 10.582764 10.102210 6.354466 8.905776 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691957 0.0622140 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286390600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2445. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3459 3165. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2445. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2430 665. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000432 -0.000001996 -0.000001600 2 9 0.000000378 -0.000002028 -0.000000443 3 9 -0.000000039 0.000000396 -0.000000086 4 8 -0.000000065 0.000001156 0.000000667 5 7 0.000000043 -0.000000790 0.000002231 6 7 0.000000195 0.000000165 -0.000000903 7 7 -0.000000777 0.000000122 0.000002782 8 7 -0.000000197 -0.000001302 0.000003949 9 7 -0.000000414 0.000002503 -0.000000015 10 6 -0.000000268 -0.000000048 -0.000000141 11 6 0.000000388 -0.000000480 -0.000001407 12 6 0.000000046 -0.000001139 0.000001008 13 6 0.000000058 0.000000077 0.000000177 14 6 0.000000113 0.000000895 -0.000002014 15 6 0.000000294 -0.000001055 -0.000001150 16 6 0.000000235 -0.000000871 -0.000000306 17 6 -0.000000156 0.000001174 0.000000266 18 6 0.000000272 -0.000000673 -0.000001249 19 6 0.000000025 -0.000000846 -0.000000400 20 6 -0.000000242 0.000001285 0.000000205 21 6 -0.000000430 -0.000001669 0.000002914 22 6 0.000000508 -0.000001888 -0.000001591 23 6 -0.000000035 0.000000248 0.000000067 24 6 0.000000091 0.000000011 -0.000000895 25 6 -0.000000286 0.000000183 0.000003539 26 6 0.000000095 -0.000000496 -0.000001181 27 6 -0.000000047 0.000001196 -0.000000350 28 6 0.000000040 0.000000162 -0.000001010 29 6 -0.000000226 0.000001856 -0.000000244 30 6 -0.000000155 0.000001299 -0.000000396 31 6 -0.000000070 0.000002017 -0.000000276 32 1 0.000000337 -0.000001155 -0.000001490 33 1 0.000000060 -0.000001101 0.000001002 34 1 0.000000132 -0.000001985 0.000000749 35 1 0.000000043 0.000001476 -0.000001811 36 1 0.000000134 0.000000983 -0.000002172 37 1 0.000000371 0.000000462 -0.000003040 38 1 -0.000000332 0.000001042 0.000001311 39 1 -0.000000370 0.000001908 0.000000423 40 1 0.000000301 -0.000001606 -0.000000496 41 1 -0.000000301 0.000002147 0.000000432 42 1 -0.000000001 -0.000002525 0.000002641 43 1 0.000000523 -0.000002513 -0.000001531 44 1 -0.000000736 0.000000724 0.000004507 45 1 0.000000396 -0.000001458 -0.000001339 46 1 -0.000000195 0.000001648 -0.000000401 47 1 0.000000199 -0.000000313 -0.000000971 48 1 -0.000000362 0.000002800 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004507 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000058 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 22 DE= -5.78D-11 DEPred=-2.87D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 8.39D-05 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00084 0.00240 0.00315 0.00487 0.00543 Eigenvalues --- 0.00714 0.00962 0.01315 0.01350 0.01472 Eigenvalues --- 0.01742 0.01773 0.01863 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02105 0.02117 0.02129 Eigenvalues --- 0.02130 0.02144 0.02162 0.02166 0.02191 Eigenvalues --- 0.02199 0.02227 0.02234 0.02249 0.02384 Eigenvalues --- 0.02444 0.02479 0.02904 0.03768 0.04065 Eigenvalues --- 0.04748 0.04893 0.05330 0.05503 0.05516 Eigenvalues --- 0.05626 0.05823 0.05899 0.06444 0.07136 Eigenvalues --- 0.07956 0.08242 0.08486 0.09419 0.12513 Eigenvalues --- 0.14582 0.15146 0.15460 0.15976 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16029 0.16085 0.16128 0.16202 0.17336 Eigenvalues --- 0.18059 0.18910 0.19663 0.20455 0.21947 Eigenvalues --- 0.22400 0.22733 0.22945 0.23890 0.23951 Eigenvalues --- 0.24116 0.24354 0.24804 0.24990 0.25002 Eigenvalues --- 0.25156 0.25476 0.25745 0.25983 0.26181 Eigenvalues --- 0.26655 0.27745 0.28446 0.29105 0.30098 Eigenvalues --- 0.31172 0.31688 0.33225 0.34272 0.34444 Eigenvalues --- 0.34538 0.34651 0.34677 0.34817 0.35091 Eigenvalues --- 0.35327 0.35432 0.35444 0.35527 0.35546 Eigenvalues --- 0.35631 0.35688 0.35701 0.35909 0.36089 Eigenvalues --- 0.36467 0.40802 0.41108 0.41167 0.41728 Eigenvalues --- 0.42086 0.42653 0.43970 0.44315 0.45191 Eigenvalues --- 0.45602 0.46134 0.46479 0.46977 0.47122 Eigenvalues --- 0.47499 0.47956 0.48257 0.49496 0.50412 Eigenvalues --- 0.51341 0.53033 0.53638 0.54910 0.59776 Eigenvalues --- 0.62196 0.62978 1.25676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.80972570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.35104244D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 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-0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.906401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759263 -1.788639 2.573325 2 9 0 -3.574814 -1.117911 1.751764 3 9 0 -7.052549 -1.122865 -1.405400 4 8 0 -0.882030 0.262051 -1.288571 5 7 0 -2.111496 2.063638 0.702084 6 7 0 1.548879 -1.025123 0.243736 7 7 0 -1.791307 2.766974 -0.420145 8 7 0 -3.438883 3.816362 0.722269 9 7 0 8.657579 1.019077 -1.649275 10 6 0 -1.570866 -0.221844 -0.151416 11 6 0 -0.894438 -1.581163 0.257379 12 6 0 -1.432234 0.809485 1.004702 13 6 0 -3.057710 -0.467876 -0.480328 14 6 0 -0.816477 -2.551480 -0.935747 15 6 0 0.477236 -1.408290 0.870469 16 6 0 -3.986465 -0.899725 0.471617 17 6 0 -3.548646 -0.270463 -1.777058 18 6 0 2.662380 -0.996692 1.066526 19 6 0 -5.327289 -1.127104 0.195727 20 6 0 -4.886923 -0.485095 -2.106414 21 6 0 -3.094674 2.706125 1.362917 22 6 0 2.421634 -1.379294 2.364920 23 6 0 -5.754505 -0.909984 -1.108738 24 6 0 3.956492 -0.572111 0.501942 25 6 0 -2.618347 3.803194 -0.360780 26 6 0 5.141221 -0.601692 1.260306 27 6 0 4.020720 -0.122656 -0.829226 28 6 0 6.349488 -0.193912 0.713187 29 6 0 5.224547 0.287042 -1.387260 30 6 0 6.400542 0.255147 -0.618690 31 6 0 7.645236 0.676378 -1.187522 32 1 0 -1.536841 -2.021093 1.024855 33 1 0 -0.372157 1.022283 1.156654 34 1 0 -1.858020 0.424833 1.930451 35 1 0 -0.164095 -2.148554 -1.711267 36 1 0 -1.808310 -2.720584 -1.361880 37 1 0 -0.415547 -3.514113 -0.607294 38 1 0 -1.063159 1.220970 -1.357163 39 1 0 -2.850962 0.053127 -2.539709 40 1 0 -6.007481 -1.459884 0.969973 41 1 0 -5.254768 -0.328888 -3.113860 42 1 0 -3.515323 2.339380 2.288436 43 1 0 3.110589 -1.440111 3.194192 44 1 0 -2.621725 4.570506 -1.122393 45 1 0 5.125912 -0.950492 2.287086 46 1 0 3.111255 -0.098504 -1.417160 47 1 0 7.255693 -0.222393 1.308122 48 1 0 5.260975 0.632777 -2.414566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461957 0.000000 3 F 8.791923 4.697057 0.000000 4 O 4.670483 4.289407 6.325104 0.000000 5 N 5.155854 3.655869 6.245742 2.952966 0.000000 6 N 2.575545 5.341815 8.758640 3.148667 4.811328 7 N 6.018295 4.794832 6.616815 2.802782 1.362571 8 N 7.243402 5.042359 6.479314 4.818101 2.198729 9 N 9.386001 12.874984 15.857349 9.576395 11.072171 10 C 3.912615 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395092 2.405733 3.868276 12 C 3.743459 2.977180 6.413307 2.421055 1.458037 13 C 5.063447 2.381633 4.152530 2.433030 2.949912 14 C 3.921539 4.109289 6.414835 2.836325 5.065459 15 C 1.767461 4.156935 7.871386 3.049442 4.334071 16 C 5.265859 1.362291 3.601924 3.753066 3.514277 17 C 6.307834 3.629247 3.625197 2.762794 3.695886 18 C 2.553327 6.275893 10.025277 4.437765 5.682282 19 C 6.567854 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699648 21 C 6.043245 3.873627 6.163564 4.230801 1.347638 22 C 1.724666 6.033379 10.200059 5.191936 5.930267 23 C 7.533843 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653791 11.186611 5.226190 6.618739 25 C 7.161412 5.440123 6.709652 4.051578 2.100627 26 C 4.725931 8.745129 12.492623 6.597150 7.747096 27 C 4.998995 8.083574 11.133269 4.939226 6.687964 28 C 6.103596 10.021187 13.600219 7.517300 8.756992 29 C 6.319291 9.447545 12.357801 6.107425 7.831933 30 C 6.796326 10.344663 13.546346 7.313319 8.801697 31 C 8.224166 11.736626 14.809107 8.537924 10.034387 32 H 2.779188 2.344668 6.093931 3.315639 4.137564 33 H 3.344898 3.897640 7.469499 2.610948 2.077584 34 H 3.487537 2.315031 6.364464 3.367663 2.063690 35 H 4.397710 4.968683 6.971111 2.550514 5.230601 36 H 4.790281 3.922228 5.482394 3.124017 5.219257 37 H 3.804441 4.613881 7.099636 3.865379 5.975116 38 H 5.275197 4.630789 6.431849 0.978284 2.459593 39 H 6.524488 4.506887 4.508098 2.342155 3.885639 40 H 6.961870 2.577986 2.616896 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775115 5.492338 42 H 5.949267 3.499202 6.176045 4.903520 2.136183 43 H 2.456763 6.846826 11.160030 6.239674 6.764394 44 H 8.094945 6.444164 7.219887 4.649402 3.142203 45 H 4.455563 8.718786 12.727100 7.095840 7.998579 46 H 4.930760 7.468922 10.215301 4.011591 6.036819 47 H 6.801284 10.876518 14.591087 8.555702 9.661130 48 H 7.141969 9.924433 12.478925 6.256342 8.131064 6 7 8 9 10 6 N 0.000000 7 N 5.096821 0.000000 8 N 6.967550 2.262925 0.000000 9 N 7.635172 10.665136 12.640151 0.000000 10 C 3.245645 3.008961 4.534306 10.411750 0.000000 11 C 2.505826 4.491070 5.985282 10.081548 1.572391 12 C 3.582163 2.447629 3.625978 10.435126 1.555464 13 C 4.696324 3.474428 4.466120 11.866991 1.542537 14 C 3.052189 5.431583 7.083463 10.149667 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541452 4.365621 4.754382 12.963481 2.585114 17 C 5.535150 3.762377 4.791746 12.274819 2.560604 18 C 1.384802 6.017533 7.778780 6.883408 4.472599 19 C 6.877092 5.295877 5.318005 14.268379 3.879526 20 C 6.872728 4.796070 5.347971 13.635433 3.858439 21 C 6.061136 2.209474 1.327229 12.248872 3.631556 22 C 2.320896 6.534294 8.002425 7.794418 4.859186 23 C 7.428450 5.449874 5.572526 14.550657 4.346590 24 C 2.463430 6.710956 8.602256 5.409236 5.576849 25 C 6.406549 1.327129 1.358841 11.685805 4.164371 26 C 3.757343 7.888712 9.665758 4.843276 6.869451 27 C 2.841776 6.503612 8.577219 4.845255 5.633391 28 C 4.894604 8.736352 10.578024 3.518501 7.967454 29 C 4.229948 7.503838 9.589642 3.519977 6.925597 30 C 5.091316 8.570594 10.549631 2.596134 7.999325 31 C 6.489158 9.695763 11.677522 1.164258 9.317556 32 H 3.335232 5.007830 6.146967 10.969038 2.149899 33 H 2.952232 2.746677 4.171376 9.455653 2.166980 34 H 4.068703 3.318943 3.932087 11.124090 2.198823 35 H 2.831680 5.336406 7.226794 9.373349 2.850324 36 H 4.089415 5.567805 7.052242 11.117666 2.786629 37 H 3.283031 6.432713 8.040159 10.195938 3.518752 38 H 3.798758 1.948931 4.087073 9.727221 1.947641 39 H 5.316841 3.602831 5.014788 11.583283 2.723637 40 H 7.603619 6.129835 5.873485 15.101976 4.740655 41 H 7.618912 5.369919 5.932657 14.054018 4.728496 42 H 6.414579 3.239055 2.154112 12.861893 4.036541 43 H 3.363978 7.402134 8.754228 7.763754 5.881606 44 H 7.111351 2.106056 2.153894 11.836931 5.001372 45 H 4.120195 8.306417 9.926090 5.643298 7.164080 46 H 2.461345 5.765425 7.925128 5.662559 4.851760 47 H 5.860462 9.683565 11.446777 3.500389 8.946417 48 H 4.857454 7.633295 9.780720 3.503115 7.247501 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542315 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591892 3.658370 1.400535 3.657265 4.950938 18 C 3.694222 4.475708 5.949104 4.304522 2.232197 19 C 4.456471 4.424507 2.458174 4.863795 5.850372 20 C 4.767475 4.825956 2.447544 4.712636 6.203896 21 C 4.944096 2.547404 3.670585 6.173852 5.470782 22 C 3.934312 4.636081 6.240940 4.770093 2.452530 23 C 5.092839 5.109328 2.804115 5.206588 6.557452 24 C 4.960798 5.585691 7.083414 5.363403 3.597253 25 C 5.687291 3.497671 4.295273 6.630174 6.185320 26 C 6.196322 6.728081 8.382732 6.642175 4.749245 27 C 5.240871 5.828112 7.095427 5.413780 4.134984 28 C 7.389634 7.851560 9.486565 7.721928 5.998566 29 C 6.605831 7.092754 8.365895 6.689921 5.523445 30 C 7.573392 8.018421 9.486856 7.750035 6.330100 31 C 8.950434 9.339381 10.787145 9.059970 7.743474 32 H 1.093270 2.832582 2.644069 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165015 2.590570 34 H 2.784183 1.089157 2.836907 4.261261 3.152352 35 H 2.175063 4.211253 3.565515 1.090588 2.761278 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803923 3.774675 39 H 3.784520 3.892006 2.134301 3.673663 4.984171 40 H 5.163885 5.107262 3.433453 5.636477 6.485686 41 H 5.652073 5.733255 3.432473 5.420564 7.063701 42 H 5.134674 2.885795 3.969401 6.449778 5.656517 43 H 4.968401 5.521938 7.245361 5.806324 3.512157 44 H 6.536843 4.481596 5.097806 7.349588 7.022896 45 H 6.384518 6.910232 8.652350 6.947072 4.881246 46 H 4.587803 5.228112 6.250618 4.655742 3.726505 47 H 8.329162 8.754251 10.470200 8.695949 6.895314 48 H 7.066111 7.518089 8.611227 7.018677 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676111 6.869514 0.000000 19 C 1.387669 2.790929 8.038041 0.000000 20 C 2.762062 1.394821 8.204953 2.430216 0.000000 21 C 3.819930 4.350358 6.851451 4.586997 5.043044 22 C 6.699127 7.350492 1.374835 8.050763 8.614373 23 C 2.371412 2.391956 8.693863 1.389707 1.388736 24 C 7.949768 7.849327 1.474364 9.305394 9.220471 25 C 4.968106 4.412027 7.277513 5.652955 5.155879 26 C 9.166543 9.211357 2.517584 10.535610 10.578850 27 C 8.149297 7.629911 2.490562 9.457521 9.006035 28 C 10.362840 10.206873 3.789996 11.725431 11.588437 29 C 9.471355 8.799527 3.772762 10.763219 10.166376 30 C 10.507731 10.030176 4.287296 11.837056 11.409125 31 C 11.854675 11.249314 5.719156 13.170130 12.619366 32 H 2.750308 3.868176 4.322568 3.981729 4.836030 33 H 4.150496 4.513086 3.645929 5.486035 5.770868 34 H 2.900505 4.133676 4.816754 4.177751 5.128206 35 H 4.575485 3.871271 4.126970 5.598085 5.022782 36 H 3.379585 3.033848 5.371781 4.165156 3.876803 37 H 4.555274 4.658961 4.314246 5.519769 5.604954 38 H 4.048149 2.928879 4.967085 5.109572 4.253611 39 H 3.356394 1.083103 6.671131 3.873984 2.150015 40 H 2.155607 3.873857 8.682762 1.082987 3.416141 41 H 3.845790 2.168249 8.977908 3.405257 1.083817 42 H 3.743609 4.831215 7.126461 4.436120 5.401264 43 H 7.620539 8.392069 2.219116 8.960276 9.642027 44 H 5.858909 4.972198 7.981656 6.443623 5.626590 45 H 9.291604 9.603523 2.749707 10.661818 10.944236 46 H 7.388306 6.671836 2.678978 8.652656 8.037125 47 H 11.293566 11.236298 4.664379 12.664412 12.616306 48 H 9.807842 8.878721 4.639598 11.046363 10.213933 21 22 23 24 25 21 C 0.000000 22 C 6.937168 0.000000 23 C 5.124454 8.895831 0.000000 24 C 7.823493 2.545196 9.849463 0.000000 25 C 2.097994 7.725868 5.710427 7.944564 0.000000 26 C 8.875931 3.036609 11.154563 1.406973 9.068729 27 C 7.964692 3.786659 9.810863 1.406464 7.727157 28 C 9.900736 4.422827 12.261274 2.431890 9.876859 29 C 9.089822 4.971102 11.047625 2.432116 8.656094 30 C 10.004658 5.234982 12.220591 2.813104 9.695128 31 C 11.223648 6.643166 13.493548 4.244979 10.761117 32 H 4.988759 4.228144 4.855458 5.705234 6.083745 33 H 3.207798 3.877208 6.151044 4.659178 3.883484 34 H 2.656257 4.664662 5.118692 6.069850 4.152248 35 H 6.450334 4.888052 5.757585 4.935859 6.578029 36 H 6.207127 5.794870 4.349116 6.428275 6.649665 37 H 7.053425 4.630454 5.961326 5.385212 7.645657 38 H 3.705614 5.723553 5.158625 5.645202 3.174786 39 H 4.725282 7.342171 3.377251 7.482245 4.343368 40 H 5.098478 8.544141 2.165047 10.014387 6.399775 41 H 5.823989 9.489338 2.146608 9.898510 5.621767 42 H 1.080756 7.005843 5.207024 8.215617 3.156844 43 H 7.684408 1.079839 9.868442 2.952489 8.541124 44 H 3.142669 8.543825 6.312708 8.506345 1.081126 45 H 9.044499 2.739170 11.398102 2.167361 9.464791 46 H 7.355837 4.052176 8.908161 2.149809 7.011957 47 H 10.756826 5.081670 13.250632 3.414228 10.792926 48 H 9.401331 5.912172 11.199380 3.414594 8.738037 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794151 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831299 6.158584 8.101229 7.540699 8.419297 33 H 5.748511 4.954995 6.845167 6.191540 7.043422 34 H 7.105788 6.517296 8.320323 7.822336 8.644695 35 H 6.274504 4.732329 7.219790 5.922379 7.075730 36 H 7.724089 6.403947 8.788609 7.649022 8.763136 37 H 6.545823 5.588533 7.650693 6.846005 7.788872 38 H 6.976215 5.284872 7.825317 6.356758 7.562075 39 H 8.873776 7.083549 9.761693 8.160680 9.451002 40 H 11.185452 10.275705 12.424303 11.608908 12.626330 41 H 11.282036 9.554934 12.219790 10.638447 11.933701 42 H 9.200147 8.519001 10.305992 9.700935 10.541337 43 H 2.926829 4.330349 4.266013 5.333065 5.313734 44 H 9.627680 8.138414 10.322388 8.943276 10.013857 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822500 0.000000 33 H 8.360228 3.261287 0.000000 34 H 10.004844 2.627891 1.778622 0.000000 35 H 8.321070 3.063828 4.280475 4.770095 0.000000 36 H 10.046855 2.501897 4.734407 4.553632 1.775594 37 H 9.103467 2.479984 4.867472 4.902669 1.773904 38 H 8.727056 4.050847 2.614620 3.474773 3.505339 39 H 10.601275 4.328443 4.554870 4.594174 3.571130 40 H 13.986246 4.506061 6.160591 4.657542 6.465947 41 H 13.081722 5.815110 6.625923 6.127893 5.585105 42 H 11.807029 4.952247 3.590984 2.557400 6.882579 43 H 6.651464 5.161605 4.726993 5.455468 5.940453 44 H 10.980845 7.016896 4.779592 5.204778 7.178613 45 H 4.589837 6.865252 5.949661 7.126991 6.738423 46 H 4.605449 5.591474 4.473796 6.014489 3.875193 47 H 2.681001 8.979098 7.730216 9.157835 8.238935 48 H 2.681835 8.067400 6.681131 8.342812 6.136923 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188711 4.731878 2.441007 0.000000 40 H 4.965877 6.162576 6.086778 4.956883 0.000000 41 H 4.546176 6.312415 4.801836 2.500774 4.303885 42 H 6.468534 7.228917 4.533690 5.383244 4.731131 43 H 6.825905 5.584481 6.724312 8.405206 9.385454 44 H 7.340231 8.396047 3.701842 4.740048 7.225438 45 H 8.033157 6.757023 7.503359 9.377405 11.222598 46 H 5.574988 4.976002 4.378396 6.068867 9.523818 47 H 9.773741 8.564588 8.853831 10.817864 13.325071 48 H 7.894807 7.258501 6.438846 8.133583 11.950416 41 42 43 44 45 41 H 0.000000 42 H 6.271374 0.000000 43 H 10.535917 7.681644 0.000000 44 H 5.907869 4.172553 9.360548 0.000000 45 H 11.718154 9.246307 2.263646 10.106030 0.000000 46 H 8.539451 7.974099 4.802549 7.399568 4.301879 47 H 13.269397 11.114786 4.714020 11.244672 2.454479 48 H 10.582753 10.102184 6.354463 8.905749 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691959 0.0622140 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2288604123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3045 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1352 328. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 -0.000002340 -0.000001566 2 9 0.000000355 -0.000002025 -0.000000354 3 9 -0.000000061 0.000000408 -0.000000100 4 8 -0.000000170 0.000001018 0.000000480 5 7 -0.000000230 -0.000000792 0.000002060 6 7 -0.000000009 -0.000000167 -0.000000835 7 7 -0.000000413 0.000000294 0.000002979 8 7 -0.000000406 -0.000001079 0.000003921 9 7 -0.000000446 0.000002490 0.000000010 10 6 -0.000000084 -0.000000130 0.000000117 11 6 0.000000193 -0.000000308 -0.000001295 12 6 0.000000040 -0.000001165 0.000000891 13 6 0.000000095 0.000000053 0.000000081 14 6 0.000000174 0.000000778 -0.000002067 15 6 0.000000429 -0.000000554 -0.000001461 16 6 0.000000164 -0.000000896 -0.000000390 17 6 -0.000000232 0.000001188 0.000000223 18 6 0.000000204 -0.000000655 -0.000001210 19 6 -0.000000096 -0.000000822 -0.000000538 20 6 -0.000000302 0.000001252 0.000000275 21 6 -0.000000085 -0.000001695 0.000002965 22 6 0.000000433 -0.000001787 -0.000001374 23 6 0.000000162 0.000000253 0.000000188 24 6 0.000000139 -0.000000002 -0.000000897 25 6 -0.000000409 -0.000000155 0.000003609 26 6 0.000000335 -0.000000460 -0.000001165 27 6 -0.000000145 0.000001227 -0.000000522 28 6 -0.000000001 0.000000204 -0.000001085 29 6 -0.000000039 0.000001837 -0.000000159 30 6 -0.000000002 0.000001317 -0.000000365 31 6 -0.000000274 0.000001965 -0.000000236 32 1 0.000000385 -0.000001167 -0.000001494 33 1 -0.000000009 -0.000001085 0.000001038 34 1 0.000000129 -0.000001957 0.000000701 35 1 0.000000044 0.000001499 -0.000001810 36 1 0.000000156 0.000000973 -0.000002163 37 1 0.000000360 0.000000444 -0.000003045 38 1 -0.000000327 0.000001137 0.000001255 39 1 -0.000000308 0.000001934 0.000000468 40 1 0.000000349 -0.000001603 -0.000000489 41 1 -0.000000323 0.000002151 0.000000424 42 1 -0.000000061 -0.000002479 0.000002678 43 1 0.000000566 -0.000002486 -0.000001562 44 1 -0.000000736 0.000000720 0.000004509 45 1 0.000000370 -0.000001441 -0.000001316 46 1 -0.000000182 0.000001615 -0.000000395 47 1 0.000000133 -0.000000289 -0.000000978 48 1 -0.000000394 0.000002782 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004509 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000051 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= 1.36D-12 DEPred=-6.91D-12 R=-1.98D-01 Trust test=-1.98D-01 RLast= 8.76D-05 DXMaxT set to 1.70D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00083 0.00239 0.00342 0.00461 0.00524 Eigenvalues --- 0.00728 0.00961 0.01301 0.01360 0.01471 Eigenvalues --- 0.01741 0.01757 0.01863 0.01998 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02116 0.02129 Eigenvalues --- 0.02131 0.02143 0.02162 0.02167 0.02191 Eigenvalues --- 0.02199 0.02227 0.02234 0.02248 0.02385 Eigenvalues --- 0.02443 0.02466 0.02892 0.03768 0.04173 Eigenvalues --- 0.04753 0.04898 0.05338 0.05511 0.05518 Eigenvalues --- 0.05624 0.05826 0.05905 0.06462 0.07146 Eigenvalues --- 0.07939 0.08240 0.08483 0.09418 0.12518 Eigenvalues --- 0.14605 0.15226 0.15426 0.15976 0.16000 Eigenvalues --- 0.16002 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16037 0.16088 0.16124 0.16208 0.17313 Eigenvalues --- 0.18063 0.18943 0.19596 0.20340 0.21955 Eigenvalues --- 0.22389 0.22712 0.22977 0.23887 0.23966 Eigenvalues --- 0.24097 0.24329 0.24800 0.24985 0.25001 Eigenvalues --- 0.25159 0.25452 0.25758 0.25961 0.26247 Eigenvalues --- 0.26689 0.27749 0.28408 0.29040 0.30100 Eigenvalues --- 0.31101 0.31683 0.32934 0.34245 0.34440 Eigenvalues --- 0.34538 0.34638 0.34676 0.34817 0.35094 Eigenvalues --- 0.35290 0.35432 0.35440 0.35525 0.35539 Eigenvalues --- 0.35625 0.35679 0.35691 0.35914 0.36091 Eigenvalues --- 0.36309 0.40679 0.41107 0.41277 0.41712 Eigenvalues --- 0.42109 0.42676 0.43956 0.44310 0.45170 Eigenvalues --- 0.45574 0.46136 0.46501 0.46980 0.47121 Eigenvalues --- 0.47467 0.47926 0.48240 0.49410 0.50262 Eigenvalues --- 0.51323 0.53060 0.53678 0.54904 0.59655 Eigenvalues --- 0.62193 0.63090 1.25692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.44508029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.26455 0.73545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 -0.00000 0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 -0.00000 3.25915 R3 2.57436 0.00000 -0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 0.00000 2.57489 R8 2.75529 0.00000 -0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 -0.00000 0.00000 2.50810 R14 2.56784 0.00000 -0.00000 0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 0.00000 -0.00000 0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 -0.00000 0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 0.00000 2.85796 R21 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 0.00000 -0.00000 2.06330 R23 2.05821 0.00000 -0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 -0.00000 0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 -0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R31 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 -0.00000 0.00000 2.78614 R34 2.62617 -0.00000 -0.00000 -0.00000 -0.00000 2.62617 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 -0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 -0.00000 0.00000 0.00000 2.04233 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65879 -0.00000 0.00000 -0.00000 0.00000 2.65879 R41 2.65783 -0.00000 0.00000 -0.00000 0.00000 2.65783 R42 2.04303 0.00000 -0.00000 0.00000 0.00000 2.04303 R43 2.62225 -0.00000 -0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62424 0.00000 0.00000 -0.00000 0.00000 2.62424 R46 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 -0.00000 0.00000 0.00000 2.04925 R49 2.65551 -0.00000 -0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 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0.00288 D79 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D80 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D81 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D82 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D83 3.13274 0.00000 0.00000 -0.00000 0.00000 3.13274 D84 -0.00770 0.00000 0.00000 -0.00000 0.00000 -0.00770 D85 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D86 -3.13793 0.00000 -0.00000 0.00000 -0.00000 -3.13793 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D88 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D89 -3.07023 -0.00000 -0.00003 -0.00000 -0.00003 -3.07026 D90 0.07209 -0.00000 -0.00003 -0.00000 -0.00003 0.07206 D91 0.07447 -0.00000 -0.00003 -0.00000 -0.00003 0.07444 D92 -3.06640 -0.00000 -0.00003 -0.00000 -0.00003 -3.06643 D93 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00177 -0.00000 -0.00000 0.00000 -0.00000 0.00177 D95 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D96 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D97 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D98 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D99 -0.00168 -0.00000 0.00000 -0.00000 0.00000 -0.00168 D100 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D101 -3.13781 0.00000 -0.00000 -0.00000 -0.00000 -3.13781 D102 0.00918 -0.00000 -0.00000 -0.00000 -0.00000 0.00918 D103 0.00306 0.00000 -0.00000 -0.00000 -0.00000 0.00306 D104 -3.13313 -0.00000 -0.00000 -0.00000 -0.00000 -3.13313 D105 3.13849 0.00000 0.00000 0.00000 0.00000 3.13850 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D108 3.14115 -0.00000 0.00000 -0.00000 0.00000 3.14115 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14067 -0.00000 -0.00000 0.00000 -0.00000 -3.14067 D111 3.13459 0.00000 0.00000 -0.00000 0.00000 3.13459 D112 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D113 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D114 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 -0.00000 0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D119 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 -0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.262150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788646 2.573320 2 9 0 -3.574813 -1.117918 1.751761 3 9 0 -7.052551 -1.122857 -1.405400 4 8 0 -0.882031 0.262054 -1.288570 5 7 0 -2.111495 2.063635 0.702090 6 7 0 1.548879 -1.025125 0.243734 7 7 0 -1.791305 2.766975 -0.420136 8 7 0 -3.438882 3.816359 0.722280 9 7 0 8.657580 1.019074 -1.649276 10 6 0 -1.570866 -0.221845 -0.151417 11 6 0 -0.894438 -1.581164 0.257375 12 6 0 -1.432234 0.809481 1.004704 13 6 0 -3.057711 -0.467874 -0.480328 14 6 0 -0.816478 -2.551478 -0.935755 15 6 0 0.477237 -1.408293 0.870465 16 6 0 -3.986465 -0.899727 0.471616 17 6 0 -3.548648 -0.270456 -1.777057 18 6 0 2.662380 -0.996693 1.066524 19 6 0 -5.327289 -1.127104 0.195726 20 6 0 -4.886925 -0.485085 -2.106413 21 6 0 -3.094673 2.706120 1.362925 22 6 0 2.421633 -1.379298 2.364917 23 6 0 -5.754506 -0.909979 -1.108739 24 6 0 3.956492 -0.572111 0.501941 25 6 0 -2.618345 3.803195 -0.360769 26 6 0 5.141214 -0.601659 1.260316 27 6 0 4.020726 -0.122689 -0.829238 28 6 0 6.349482 -0.193879 0.713197 29 6 0 5.224553 0.287008 -1.387272 30 6 0 6.400542 0.255146 -0.618691 31 6 0 7.645237 0.676375 -1.187523 32 1 0 -1.536841 -2.021097 1.024850 33 1 0 -0.372156 1.022278 1.156658 34 1 0 -1.858020 0.424826 1.930452 35 1 0 -0.164095 -2.148550 -1.711273 36 1 0 -1.808311 -2.720581 -1.361888 37 1 0 -0.415548 -3.514112 -0.607305 38 1 0 -1.063158 1.220974 -1.357159 39 1 0 -2.850963 0.053137 -2.539708 40 1 0 -6.007481 -1.459887 0.969971 41 1 0 -5.254770 -0.328874 -3.113859 42 1 0 -3.515323 2.339373 2.288443 43 1 0 3.110588 -1.440119 3.194190 44 1 0 -2.621722 4.570509 -1.122380 45 1 0 5.125900 -0.950428 2.287106 46 1 0 3.111267 -0.098562 -1.417180 47 1 0 7.255681 -0.222333 1.308141 48 1 0 5.260986 0.632717 -2.414587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697057 0.000000 4 O 4.670482 4.289407 6.325104 0.000000 5 N 5.155852 3.655871 6.245741 2.952966 0.000000 6 N 2.575545 5.341814 8.758641 3.148667 4.811327 7 N 6.018293 4.794834 6.616815 2.802782 1.362572 8 N 7.243400 5.042361 6.479312 4.818101 2.198729 9 N 9.386001 12.874984 15.857349 9.576395 11.072172 10 C 3.912614 2.905312 5.695012 1.414839 2.498834 11 C 2.853309 3.103578 6.395093 2.405733 3.868276 12 C 3.743457 2.977181 6.413306 2.421055 1.458037 13 C 5.063446 2.381633 4.152530 2.433030 2.949912 14 C 3.921539 4.109288 6.414837 2.836325 5.065459 15 C 1.767461 4.156935 7.871387 3.049442 4.334070 16 C 5.265858 1.362291 3.601924 3.753066 3.514278 17 C 6.307834 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275892 10.025278 4.437765 5.682279 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043244 3.873629 6.163561 4.230800 1.347638 22 C 1.724666 6.033377 10.200059 5.191936 5.930263 23 C 7.533843 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653790 11.186612 5.226189 6.618736 25 C 7.161410 5.440126 6.709651 4.051578 2.100627 26 C 4.725931 8.745123 12.492622 6.597143 7.747077 27 C 4.998995 8.083579 11.133272 4.939234 6.687982 28 C 6.103597 10.021182 13.600218 7.517294 8.756975 29 C 6.319291 9.447549 12.357804 6.107432 7.831949 30 C 6.796327 10.344663 13.546346 7.313320 8.801697 31 C 8.224166 11.736626 14.809107 8.537925 10.034388 32 H 2.779187 2.344667 6.093932 3.315639 4.137564 33 H 3.344896 3.897640 7.469499 2.610948 2.077584 34 H 3.487535 2.315031 6.364462 3.367663 2.063690 35 H 4.397710 4.968682 6.971113 2.550513 5.230601 36 H 4.790281 3.922228 5.482396 3.124016 5.219258 37 H 3.804443 4.613880 7.099638 3.865379 5.975116 38 H 5.275196 4.630790 6.431850 0.978284 2.459593 39 H 6.524488 4.506887 4.508098 2.342155 3.885637 40 H 6.961869 2.577986 2.616897 5.859721 5.259817 41 H 8.404970 5.207600 2.604084 4.775115 5.492336 42 H 5.949266 3.499204 6.176041 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239674 6.764392 44 H 8.094943 6.444166 7.219886 4.649401 3.142203 45 H 4.455564 8.718776 12.727097 7.095830 7.998546 46 H 4.930760 7.468931 10.215307 4.011609 6.036857 47 H 6.801284 10.876510 14.591084 8.555693 9.661104 48 H 7.141970 9.924441 12.478930 6.256354 8.131093 6 7 8 9 10 6 N 0.000000 7 N 5.096820 0.000000 8 N 6.967549 2.262925 0.000000 9 N 7.635172 10.665136 12.640153 0.000000 10 C 3.245645 3.008961 4.534305 10.411751 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582163 2.447629 3.625978 10.435127 1.555463 13 C 4.696325 3.474429 4.466119 11.866991 1.542537 14 C 3.052190 5.431584 7.083462 10.149666 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541452 4.365622 4.754383 12.963481 2.585114 17 C 5.535151 3.762377 4.791742 12.274820 2.560604 18 C 1.384802 6.017530 7.778777 6.883408 4.472598 19 C 6.877092 5.295878 5.318005 14.268380 3.879526 20 C 6.872729 4.796070 5.347967 13.635434 3.858439 21 C 6.061135 2.209474 1.327229 12.248874 3.631556 22 C 2.320896 6.534290 8.002421 7.794419 4.859185 23 C 7.428451 5.449874 5.572523 14.550658 4.346590 24 C 2.463430 6.710953 8.602254 5.409236 5.576849 25 C 6.406548 1.327129 1.358841 11.685806 4.164371 26 C 3.757344 7.888691 9.665734 4.843276 6.869444 27 C 2.841775 6.503632 8.577241 4.845255 5.633398 28 C 4.894604 8.736333 10.578004 3.518501 7.967449 29 C 4.229947 7.503856 9.589663 3.519977 6.925603 30 C 5.091316 8.570593 10.549631 2.596134 7.999325 31 C 6.489158 9.695762 11.677523 1.164258 9.317556 32 H 3.335232 5.007831 6.146967 10.969038 2.149900 33 H 2.952231 2.746676 4.171377 9.455655 2.166980 34 H 4.068703 3.318943 3.932086 11.124092 2.198822 35 H 2.831681 5.336406 7.226794 9.373347 2.850324 36 H 4.089415 5.567805 7.052241 11.117665 2.786629 37 H 3.283032 6.432713 8.040159 10.195936 3.518752 38 H 3.798757 1.948931 4.087072 9.727221 1.947641 39 H 5.316842 3.602829 5.014784 11.583284 2.723637 40 H 7.603619 6.129837 5.873485 15.101977 4.740655 41 H 7.618913 5.369918 5.932653 14.054019 4.728496 42 H 6.414579 3.239055 2.154112 12.861896 4.036541 43 H 3.363978 7.402131 8.754225 7.763756 5.881605 44 H 7.111350 2.106056 2.153894 11.836932 5.001372 45 H 4.120198 8.306382 9.926049 5.643298 7.164070 46 H 2.461342 5.765467 7.925172 5.662558 4.851775 47 H 5.860463 9.683535 11.446744 3.500390 8.946409 48 H 4.857453 7.633329 9.780758 3.503115 7.247511 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510249 17 C 3.591893 3.658370 1.400535 3.657267 4.950938 18 C 3.694223 4.475707 5.949104 4.304524 2.232197 19 C 4.456471 4.424507 2.458174 4.863795 5.850372 20 C 4.767476 4.825955 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670584 6.173852 5.470782 22 C 3.934312 4.636078 6.240939 4.770094 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585690 7.083414 5.363404 3.597253 25 C 5.687291 3.497671 4.295273 6.630174 6.185319 26 C 6.196323 6.728066 8.382727 6.642185 4.749246 27 C 5.240869 5.828126 7.095432 5.413770 4.134983 28 C 7.389635 7.851548 9.486561 7.721936 5.998566 29 C 6.605829 7.092767 8.365900 6.689912 5.523444 30 C 7.573392 8.018421 9.486857 7.750035 6.330100 31 C 8.950433 9.339382 10.787146 9.059969 7.743474 32 H 1.093270 2.832582 2.644070 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165014 2.590569 34 H 2.784183 1.089157 2.836906 4.261261 3.152352 35 H 2.175063 4.211253 3.565516 1.090588 2.761278 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803923 3.774675 39 H 3.784521 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107262 3.433453 5.636477 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969400 6.449778 5.656517 43 H 4.968401 5.521936 7.245361 5.806324 3.512157 44 H 6.536843 4.481596 5.097806 7.349588 7.022895 45 H 6.384521 6.910207 8.652343 6.947089 4.881248 46 H 4.587800 5.228141 6.250629 4.655721 3.726504 47 H 8.329164 8.754232 10.470194 8.695960 6.895315 48 H 7.066109 7.518111 8.611235 7.018662 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676111 6.869515 0.000000 19 C 1.387669 2.790929 8.038041 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819929 4.350355 6.851448 4.586997 5.043041 22 C 6.699126 7.350492 1.374835 8.050763 8.614373 23 C 2.371412 2.391956 8.693863 1.389707 1.388736 24 C 7.949768 7.849328 1.474364 9.305394 9.220471 25 C 4.968107 4.412025 7.277510 5.652956 5.155877 26 C 9.166538 9.211354 2.517584 10.535607 10.578848 27 C 8.149301 7.629916 2.490562 9.457525 9.006039 28 C 10.362836 10.206870 3.789996 11.725428 11.588435 29 C 9.471360 8.799531 3.772762 10.763223 10.166380 30 C 10.507731 10.030177 4.287296 11.837057 11.409126 31 C 11.854675 11.249315 5.719157 13.170130 12.619367 32 H 2.750308 3.868177 4.322567 3.981729 4.836031 33 H 4.150495 4.513086 3.645926 5.486034 5.770867 34 H 2.900504 4.133675 4.816753 4.177749 5.128205 35 H 4.575486 3.871273 4.126971 5.598086 5.022785 36 H 3.379586 3.033850 5.371782 4.165157 3.876805 37 H 4.555274 4.658963 4.314248 5.519770 5.604956 38 H 4.048150 2.928880 4.967084 5.109573 4.253611 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682762 1.082987 3.416141 41 H 3.845790 2.168249 8.977909 3.405257 1.083817 42 H 3.743608 4.831212 7.126460 4.436119 5.401260 43 H 7.620537 8.392069 2.219116 8.960275 9.642027 44 H 5.858911 4.972197 7.981653 6.443624 5.626589 45 H 9.291597 9.603518 2.749708 10.661812 10.944232 46 H 7.388316 6.671845 2.678978 8.652663 8.037133 47 H 11.293559 11.236293 4.664379 12.664407 12.616302 48 H 9.807849 8.878728 4.639598 11.046369 10.213939 21 22 23 24 25 21 C 0.000000 22 C 6.937165 0.000000 23 C 5.124452 8.895830 0.000000 24 C 7.823491 2.545196 9.849463 0.000000 25 C 2.097994 7.725864 5.710426 7.944561 0.000000 26 C 8.875910 3.036609 11.154560 1.406974 9.068705 27 C 7.964712 3.786660 9.810867 1.406464 7.727179 28 C 9.900717 4.422827 12.261271 2.431890 9.876838 29 C 9.089841 4.971103 11.047629 2.432116 8.656115 30 C 10.004658 5.234983 12.220592 2.813104 9.695128 31 C 11.223650 6.643167 13.493548 4.244979 10.761117 32 H 4.988759 4.228143 4.855460 5.705234 6.083746 33 H 3.207798 3.877205 6.151043 4.659176 3.883484 34 H 2.656257 4.664660 5.118690 6.069850 4.152248 35 H 6.450333 4.888053 5.757587 4.935860 6.578029 36 H 6.207126 5.794871 4.349118 6.428275 6.649665 37 H 7.053425 4.630456 5.961327 5.385213 7.645657 38 H 3.705613 5.723551 5.158626 5.645200 3.174786 39 H 4.725278 7.342172 3.377251 7.482246 4.343365 40 H 5.098478 8.544140 2.165047 10.014387 6.399776 41 H 5.823985 9.489338 2.146608 9.898511 5.621764 42 H 1.080756 7.005840 5.207021 8.215615 3.156844 43 H 7.684406 1.079839 9.868442 2.952489 8.541121 44 H 3.142669 8.543821 6.312707 8.506342 1.081126 45 H 9.044461 2.739169 11.398098 2.167361 9.464751 46 H 7.355876 4.052177 8.908168 2.149809 7.012001 47 H 10.756796 5.081670 13.250628 3.414228 10.792892 48 H 9.401364 5.912173 11.199385 3.414594 8.738075 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831301 6.158582 8.101230 7.540698 8.419296 33 H 5.748493 4.955012 6.845153 6.191555 7.043423 34 H 7.105775 6.517309 8.320312 7.822348 8.644696 35 H 6.274514 4.732317 7.219798 5.922369 7.075730 36 H 7.724098 6.403938 8.788616 7.649013 8.763136 37 H 6.545838 5.588518 7.650705 6.845991 7.788871 38 H 6.976203 5.284885 7.825306 6.356769 7.562075 39 H 8.873773 7.083554 9.761690 8.160685 9.451003 40 H 11.185449 10.275708 12.424300 11.608911 12.626330 41 H 11.282035 9.554938 12.219789 10.638451 11.933702 42 H 9.200127 8.519020 10.305975 9.700954 10.541338 43 H 2.926829 4.330351 4.266013 5.333067 5.313735 44 H 9.627655 8.138437 10.322366 8.943298 10.013856 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360229 3.261287 0.000000 34 H 10.004846 2.627891 1.778622 0.000000 35 H 8.321069 3.063828 4.280475 4.770095 0.000000 36 H 10.046854 2.501897 4.734406 4.553632 1.775594 37 H 9.103466 2.479984 4.867471 4.902670 1.773904 38 H 8.727056 4.050847 2.614621 3.474773 3.505339 39 H 10.601276 4.328445 4.554870 4.594173 3.571133 40 H 13.986247 4.506062 6.160590 4.657541 6.465948 41 H 13.081723 5.815112 6.625922 6.127891 5.585109 42 H 11.807031 4.952247 3.590984 2.557400 6.882579 43 H 6.651465 5.161605 4.726991 5.455467 5.940453 44 H 10.980845 7.016896 4.779592 5.204778 7.178613 45 H 4.589836 6.865255 5.949631 7.126968 6.738441 46 H 4.605449 5.591471 4.473831 6.014515 3.875169 47 H 2.681001 8.979100 7.730194 9.157818 8.238947 48 H 2.681835 8.067397 6.681156 8.342832 6.136905 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188713 4.731880 2.441006 0.000000 40 H 4.965878 6.162577 6.086779 4.956883 0.000000 41 H 4.546179 6.312418 4.801837 2.500774 4.303885 42 H 6.468534 7.228917 4.533690 5.383241 4.731130 43 H 6.825906 5.584482 6.724310 8.405206 9.385452 44 H 7.340231 8.396047 3.701842 4.740045 7.225439 45 H 8.033173 6.757051 7.503339 9.377400 11.222591 46 H 5.574969 4.975972 4.378424 6.068877 9.523825 47 H 9.773753 8.564607 8.853815 10.817859 13.325065 48 H 7.894792 7.258478 6.438866 8.133591 11.950421 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681642 0.000000 44 H 5.907867 4.172553 9.360545 0.000000 45 H 11.718151 9.246271 2.263643 10.105988 0.000000 46 H 8.539457 7.974136 4.802552 7.399615 4.301879 47 H 13.269394 11.114758 4.714019 11.244637 2.454478 48 H 10.582758 10.102216 6.354466 8.905790 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691960 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2288781077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2626 2197. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1352 328. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.24D-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 -0.000002258 -0.000001646 2 9 0.000000324 -0.000002014 -0.000000459 3 9 -0.000000094 0.000000393 -0.000000100 4 8 -0.000000166 0.000001023 0.000000471 5 7 -0.000000243 -0.000000847 0.000002183 6 7 0.000000079 -0.000000144 -0.000000978 7 7 -0.000000332 0.000000238 0.000002791 8 7 -0.000000346 -0.000001193 0.000003967 9 7 -0.000000355 0.000002515 -0.000000036 10 6 -0.000000078 -0.000000065 0.000000022 11 6 0.000000277 -0.000000409 -0.000001271 12 6 0.000000043 -0.000001164 0.000000966 13 6 -0.000000022 0.000000048 0.000000077 14 6 0.000000159 0.000000787 -0.000002062 15 6 0.000000150 -0.000000637 -0.000001283 16 6 0.000000299 -0.000000887 -0.000000313 17 6 -0.000000195 0.000001164 0.000000269 18 6 0.000000406 -0.000000617 -0.000001048 19 6 0.000000027 -0.000000843 -0.000000342 20 6 -0.000000143 0.000001300 0.000000207 21 6 -0.000000214 -0.000001520 0.000002910 22 6 0.000000430 -0.000001799 -0.000001466 23 6 -0.000000005 0.000000259 0.000000037 24 6 0.000000080 -0.000000000 -0.000000948 25 6 -0.000000520 -0.000000050 0.000003749 26 6 0.000000157 -0.000000516 -0.000001097 27 6 -0.000000069 0.000001215 -0.000000457 28 6 0.000000090 0.000000127 -0.000000888 29 6 -0.000000245 0.000001859 -0.000000261 30 6 -0.000000104 0.000001325 -0.000000467 31 6 -0.000000180 0.000002006 -0.000000250 32 1 0.000000369 -0.000001143 -0.000001541 33 1 0.000000004 -0.000001074 0.000001041 34 1 0.000000154 -0.000001946 0.000000688 35 1 0.000000047 0.000001497 -0.000001826 36 1 0.000000166 0.000000982 -0.000002150 37 1 0.000000356 0.000000466 -0.000003038 38 1 -0.000000341 0.000001079 0.000001288 39 1 -0.000000341 0.000001918 0.000000482 40 1 0.000000302 -0.000001613 -0.000000481 41 1 -0.000000343 0.000002144 0.000000423 42 1 -0.000000013 -0.000002484 0.000002608 43 1 0.000000550 -0.000002494 -0.000001583 44 1 -0.000000712 0.000000678 0.000004509 45 1 0.000000388 -0.000001451 -0.000001363 46 1 -0.000000167 0.000001651 -0.000000387 47 1 0.000000190 -0.000000310 -0.000000973 48 1 -0.000000375 0.000002803 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004509 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000023 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= 3.64D-12 DEPred=-1.26D-11 R=-2.88D-01 Trust test=-2.88D-01 RLast= 6.23D-05 DXMaxT set to 8.51D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00086 0.00240 0.00315 0.00481 0.00520 Eigenvalues --- 0.00720 0.00963 0.01305 0.01353 0.01471 Eigenvalues --- 0.01742 0.01773 0.01862 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02104 0.02116 0.02129 Eigenvalues --- 0.02130 0.02144 0.02162 0.02167 0.02191 Eigenvalues --- 0.02199 0.02227 0.02234 0.02249 0.02385 Eigenvalues --- 0.02444 0.02477 0.02889 0.03770 0.04144 Eigenvalues --- 0.04757 0.04898 0.05353 0.05511 0.05517 Eigenvalues --- 0.05623 0.05831 0.05907 0.06473 0.07153 Eigenvalues --- 0.07964 0.08239 0.08469 0.09421 0.12498 Eigenvalues --- 0.14623 0.15236 0.15424 0.15977 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16030 0.16092 0.16115 0.16191 0.17313 Eigenvalues --- 0.18049 0.18960 0.19610 0.20473 0.21954 Eigenvalues --- 0.22379 0.22707 0.22959 0.23900 0.23961 Eigenvalues --- 0.24096 0.24314 0.24824 0.24988 0.24999 Eigenvalues --- 0.25174 0.25438 0.25758 0.25986 0.26264 Eigenvalues --- 0.26693 0.27788 0.28411 0.29087 0.30134 Eigenvalues --- 0.31057 0.31671 0.32872 0.34262 0.34439 Eigenvalues --- 0.34539 0.34636 0.34676 0.34818 0.35090 Eigenvalues --- 0.35282 0.35431 0.35445 0.35529 0.35542 Eigenvalues --- 0.35623 0.35667 0.35696 0.35912 0.36094 Eigenvalues --- 0.36221 0.40761 0.41140 0.41160 0.41718 Eigenvalues --- 0.42097 0.42630 0.43987 0.44312 0.45137 Eigenvalues --- 0.45560 0.46128 0.46491 0.46920 0.47122 Eigenvalues --- 0.47397 0.47996 0.48214 0.49294 0.50504 Eigenvalues --- 0.51322 0.53063 0.53675 0.54917 0.59586 Eigenvalues --- 0.62252 0.62906 1.25631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.47493552D-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: 0.78177 0.21823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 -0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 -0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R5 2.67366 -0.00000 -0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 -0.00000 0.00000 -0.00000 1.84869 R7 2.57489 0.00000 -0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 -0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 0.00000 -0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 -0.00000 -0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 -0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 -0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 -0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R28 2.06602 0.00000 -0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 -0.00000 0.00000 0.00000 2.62231 R30 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 -0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 -0.00000 -0.00000 -0.00000 2.78614 R34 2.62617 -0.00000 0.00000 -0.00000 -0.00000 2.62617 R35 2.04655 0.00000 0.00000 -0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 -0.00000 -0.00000 0.00000 0.00000 2.04233 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 -0.00000 -0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 -0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62424 -0.00000 -0.00000 0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 0.00000 -0.00000 0.00000 0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 -0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 0.00000 -0.00000 0.00000 0.00000 1.87702 A3 2.10072 0.00000 -0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A5 2.27600 -0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 0.00000 -0.00000 0.00000 0.00000 1.96348 A7 1.79236 -0.00000 -0.00000 -0.00000 -0.00000 1.79236 A8 1.79263 0.00000 -0.00000 0.00000 0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 -0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 -0.00000 0.00000 0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 -0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 -0.00000 0.00000 0.00000 1.85209 A18 1.91794 0.00000 -0.00000 0.00000 0.00000 1.91794 A19 1.89665 0.00000 -0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 -0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 0.00000 -0.00000 0.00000 0.00000 1.89568 A25 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 0.00000 -0.00000 0.00000 0.00000 1.90720 A27 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A28 2.10926 0.00000 -0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 -0.00000 -0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 0.00000 0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 -0.00000 0.00000 0.00000 1.93237 A32 1.91837 0.00000 -0.00000 0.00000 0.00000 1.91837 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 -0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.095776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788641 2.573321 2 9 0 -3.574813 -1.117917 1.751761 3 9 0 -7.052550 -1.122859 -1.405401 4 8 0 -0.882031 0.262055 -1.288570 5 7 0 -2.111496 2.063636 0.702090 6 7 0 1.548880 -1.025124 0.243734 7 7 0 -1.791307 2.766977 -0.420136 8 7 0 -3.438886 3.816358 0.722278 9 7 0 8.657581 1.019070 -1.649277 10 6 0 -1.570866 -0.221844 -0.151417 11 6 0 -0.894437 -1.581163 0.257375 12 6 0 -1.432235 0.809482 1.004704 13 6 0 -3.057711 -0.467874 -0.480328 14 6 0 -0.816476 -2.551477 -0.935754 15 6 0 0.477237 -1.408291 0.870466 16 6 0 -3.986465 -0.899728 0.471616 17 6 0 -3.548648 -0.270457 -1.777057 18 6 0 2.662380 -0.996692 1.066525 19 6 0 -5.327289 -1.127105 0.195725 20 6 0 -4.886924 -0.485087 -2.106413 21 6 0 -3.094676 2.706120 1.362924 22 6 0 2.421633 -1.379294 2.364919 23 6 0 -5.754506 -0.909981 -1.108739 24 6 0 3.956492 -0.572111 0.501941 25 6 0 -2.618349 3.803195 -0.360770 26 6 0 5.141217 -0.601665 1.260314 27 6 0 4.020726 -0.122684 -0.829235 28 6 0 6.349484 -0.193887 0.713195 29 6 0 5.224553 0.287012 -1.387270 30 6 0 6.400544 0.255143 -0.618692 31 6 0 7.645238 0.676372 -1.187524 32 1 0 -1.536840 -2.021096 1.024850 33 1 0 -0.372157 1.022280 1.156657 34 1 0 -1.858021 0.424828 1.930452 35 1 0 -0.164094 -2.148548 -1.711272 36 1 0 -1.808309 -2.720580 -1.361888 37 1 0 -0.415545 -3.514110 -0.607304 38 1 0 -1.063160 1.220974 -1.357160 39 1 0 -2.850964 0.053136 -2.539708 40 1 0 -6.007480 -1.459888 0.969971 41 1 0 -5.254770 -0.328876 -3.113859 42 1 0 -3.515326 2.339372 2.288442 43 1 0 3.110588 -1.440113 3.194191 44 1 0 -2.621727 4.570509 -1.122380 45 1 0 5.125903 -0.950440 2.287103 46 1 0 3.111266 -0.098552 -1.417176 47 1 0 7.255684 -0.222346 1.308137 48 1 0 5.260986 0.632725 -2.414584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670482 4.289407 6.325104 0.000000 5 N 5.155851 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341815 8.758641 3.148669 4.811329 7 N 6.018292 4.794834 6.616816 2.802783 1.362572 8 N 7.243399 5.042359 6.479310 4.818100 2.198728 9 N 9.386002 12.874986 15.857351 9.576397 11.072176 10 C 3.912614 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743456 2.977181 6.413306 2.421055 1.458037 13 C 5.063446 2.381633 4.152530 2.433030 2.949912 14 C 3.921540 4.109289 6.414837 2.836325 5.065460 15 C 1.767461 4.156935 7.871387 3.049443 4.334070 16 C 5.265858 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762794 3.695885 18 C 2.553327 6.275893 10.025278 4.437766 5.682281 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043243 3.873627 6.163560 4.230800 1.347638 22 C 1.724666 6.033377 10.200059 5.191936 5.930264 23 C 7.533843 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653791 11.186612 5.226191 6.618739 25 C 7.161409 5.440125 6.709650 4.051578 2.100627 26 C 4.725931 8.745125 12.492623 6.597146 7.747083 27 C 4.998995 8.083579 11.133273 4.939235 6.687982 28 C 6.103597 10.021184 13.600219 7.517297 8.756981 29 C 6.319291 9.447550 12.357805 6.107433 7.831950 30 C 6.796327 10.344665 13.546348 7.313322 8.801701 31 C 8.224166 11.736628 14.809108 8.537927 10.034392 32 H 2.779187 2.344668 6.093932 3.315639 4.137565 33 H 3.344895 3.897640 7.469499 2.610948 2.077584 34 H 3.487534 2.315031 6.364463 3.367663 2.063690 35 H 4.397711 4.968683 6.971113 2.550513 5.230601 36 H 4.790282 3.922229 5.482397 3.124016 5.219258 37 H 3.804444 4.613882 7.099639 3.865379 5.975116 38 H 5.275196 4.630789 6.431849 0.978284 2.459594 39 H 6.524488 4.506887 4.508098 2.342155 3.885637 40 H 6.961869 2.577986 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775115 5.492336 42 H 5.949265 3.499202 6.176040 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239674 6.764391 44 H 8.094942 6.444165 7.219885 4.649402 3.142203 45 H 4.455564 8.718778 12.727098 7.095833 7.998554 46 H 4.930760 7.468931 10.215307 4.011608 6.036853 47 H 6.801285 10.876513 14.591086 8.555696 9.661112 48 H 7.141969 9.924441 12.478930 6.256354 8.131092 6 7 8 9 10 6 N 0.000000 7 N 5.096823 0.000000 8 N 6.967551 2.262925 0.000000 9 N 7.635172 10.665141 12.640159 0.000000 10 C 3.245646 3.008962 4.534305 10.411752 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582164 2.447629 3.625978 10.435130 1.555464 13 C 4.696325 3.474430 4.466118 11.866993 1.542537 14 C 3.052188 5.431584 7.083462 10.149664 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541453 4.365623 4.754381 12.963482 2.585114 17 C 5.535152 3.762378 4.791741 12.274821 2.560604 18 C 1.384802 6.017532 7.778780 6.883408 4.472599 19 C 6.877093 5.295879 5.318003 14.268381 3.879526 20 C 6.872730 4.796071 5.347966 13.635435 3.858439 21 C 6.061137 2.209475 1.327229 12.248880 3.631556 22 C 2.320896 6.534290 8.002422 7.794419 4.859185 23 C 7.428452 5.449875 5.572522 14.550659 4.346590 24 C 2.463430 6.710956 8.602258 5.409236 5.576850 25 C 6.406550 1.327129 1.358841 11.685812 4.164371 26 C 3.757344 7.888697 9.665743 4.843276 6.869447 27 C 2.841775 6.503632 8.577241 4.845255 5.633398 28 C 4.894604 8.736340 10.578012 3.518501 7.967451 29 C 4.229947 7.503857 9.589665 3.519977 6.925604 30 C 5.091316 8.570598 10.549637 2.596134 7.999327 31 C 6.489158 9.695767 11.677529 1.164258 9.317558 32 H 3.335231 5.007832 6.146967 10.969038 2.149900 33 H 2.952233 2.746676 4.171377 9.455658 2.166980 34 H 4.068704 3.318942 3.932086 11.124094 2.198823 35 H 2.831680 5.336407 7.226793 9.373345 2.850324 36 H 4.089414 5.567806 7.052241 11.117663 2.786629 37 H 3.283030 6.432714 8.040158 10.195933 3.518752 38 H 3.798759 1.948932 4.087072 9.727225 1.947641 39 H 5.316843 3.602831 5.014783 11.583285 2.723637 40 H 7.603619 6.129837 5.873483 15.101978 4.740655 41 H 7.618914 5.369919 5.932651 14.054020 4.728495 42 H 6.414580 3.239055 2.154112 12.861901 4.036540 43 H 3.363978 7.402131 8.754225 7.763756 5.881605 44 H 7.111353 2.106056 2.153894 11.836939 5.001372 45 H 4.120197 8.306390 9.926059 5.643298 7.164073 46 H 2.461343 5.765463 7.925168 5.662558 4.851773 47 H 5.860462 9.683544 11.446755 3.500390 8.946412 48 H 4.857453 7.633327 9.780757 3.503115 7.247511 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841588 4.510249 17 C 3.591893 3.658370 1.400535 3.657268 4.950938 18 C 3.694223 4.475708 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863796 5.850372 20 C 4.767476 4.825955 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670584 6.173851 5.470782 22 C 3.934312 4.636078 6.240939 4.770094 2.452530 23 C 5.092840 5.109327 2.804115 5.206590 6.557453 24 C 4.960798 5.585692 7.083415 5.363402 3.597253 25 C 5.687291 3.497671 4.295272 6.630174 6.185319 26 C 6.196323 6.728071 8.382729 6.642182 4.749246 27 C 5.240870 5.828126 7.095432 5.413770 4.134983 28 C 7.389635 7.851552 9.486563 7.721933 5.998566 29 C 6.605829 7.092767 8.365901 6.689912 5.523444 30 C 7.573392 8.018424 9.486858 7.750033 6.330100 31 C 8.950433 9.339384 10.787147 9.059967 7.743474 32 H 1.093270 2.832582 2.644070 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165014 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152352 35 H 2.175063 4.211253 3.565516 1.090588 2.761278 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803922 3.774675 39 H 3.784521 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107262 3.433453 5.636478 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656517 43 H 4.968401 5.521935 7.245360 5.806325 3.512157 44 H 6.536843 4.481596 5.097806 7.349588 7.022895 45 H 6.384521 6.910213 8.652345 6.947085 4.881248 46 H 4.587801 5.228138 6.250628 4.655723 3.726504 47 H 8.329164 8.754238 10.470196 8.695957 6.895315 48 H 7.066109 7.518110 8.611235 7.018662 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676111 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851450 4.586995 5.043040 22 C 6.699126 7.350492 1.374835 8.050763 8.614373 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949769 7.849329 1.474364 9.305395 9.220472 25 C 4.968107 4.412025 7.277512 5.652955 5.155877 26 C 9.166540 9.211355 2.517584 10.535608 10.578849 27 C 8.149302 7.629916 2.490562 9.457525 9.006040 28 C 10.362838 10.206872 3.789996 11.725429 11.588437 29 C 9.471360 8.799532 3.772762 10.763223 10.166380 30 C 10.507732 10.030178 4.287296 11.837058 11.409127 31 C 11.854676 11.249316 5.719157 13.170132 12.619368 32 H 2.750309 3.868177 4.322568 3.981729 4.836031 33 H 4.150496 4.513086 3.645928 5.486035 5.770867 34 H 2.900504 4.133675 4.816753 4.177750 5.128205 35 H 4.575486 3.871273 4.126971 5.598086 5.022785 36 H 3.379586 3.033851 5.371782 4.165158 3.876806 37 H 4.555275 4.658963 4.314247 5.519771 5.604957 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682762 1.082987 3.416141 41 H 3.845790 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126462 4.436117 5.401259 43 H 7.620537 8.392069 2.219116 8.960275 9.642027 44 H 5.858910 4.972196 7.981655 6.443623 5.626588 45 H 9.291599 9.603520 2.749708 10.661814 10.944233 46 H 7.388315 6.671845 2.678978 8.652663 8.037133 47 H 11.293561 11.236295 4.664379 12.664409 12.616304 48 H 9.807849 8.878729 4.639598 11.046369 10.213939 21 22 23 24 25 21 C 0.000000 22 C 6.937166 0.000000 23 C 5.124451 8.895830 0.000000 24 C 7.823495 2.545196 9.849464 0.000000 25 C 2.097995 7.725865 5.710426 7.944565 0.000000 26 C 8.875917 3.036609 11.154562 1.406973 9.068713 27 C 7.964712 3.786659 9.810868 1.406464 7.727179 28 C 9.900725 4.422827 12.261273 2.431890 9.876846 29 C 9.089842 4.971102 11.047630 2.432116 8.656117 30 C 10.004663 5.234983 12.220593 2.813104 9.695133 31 C 11.223655 6.643167 13.493549 4.244979 10.761123 32 H 4.988759 4.228143 4.855459 5.705234 6.083746 33 H 3.207798 3.877205 6.151043 4.659179 3.883484 34 H 2.656257 4.664660 5.118691 6.069851 4.152248 35 H 6.450333 4.888053 5.757587 4.935859 6.578029 36 H 6.207126 5.794872 4.349118 6.428274 6.649665 37 H 7.053425 4.630456 5.961328 5.385211 7.645657 38 H 3.705614 5.723552 5.158625 5.645203 3.174786 39 H 4.725278 7.342172 3.377251 7.482247 4.343365 40 H 5.098477 8.544140 2.165047 10.014387 6.399775 41 H 5.823984 9.489338 2.146608 9.898512 5.621764 42 H 1.080756 7.005840 5.207020 8.215618 3.156844 43 H 7.684406 1.079839 9.868442 2.952489 8.541121 44 H 3.142669 8.543822 6.312707 8.506346 1.081126 45 H 9.044471 2.739169 11.398100 2.167361 9.464761 46 H 7.355873 4.052177 8.908168 2.149809 7.011998 47 H 10.756806 5.081670 13.250630 3.414228 10.792903 48 H 9.401363 5.912173 11.199386 3.414594 8.738075 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101230 7.540698 8.419296 33 H 5.748499 4.955011 6.845158 6.191555 7.043425 34 H 7.105779 6.517308 8.320316 7.822348 8.644698 35 H 6.274511 4.732318 7.219795 5.922368 7.075728 36 H 7.724095 6.403939 8.788614 7.649013 8.763134 37 H 6.545833 5.588517 7.650701 6.845990 7.788868 38 H 6.976208 5.284886 7.825311 6.356770 7.562079 39 H 8.873775 7.083555 9.761692 8.160685 9.451005 40 H 11.185450 10.275708 12.424301 11.608912 12.626331 41 H 11.282036 9.554938 12.219790 10.638451 11.933703 42 H 9.200134 8.519020 10.305982 9.700955 10.541342 43 H 2.926829 4.330350 4.266014 5.333067 5.313735 44 H 9.627664 8.138438 10.322375 8.943301 10.013862 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360232 3.261288 0.000000 34 H 10.004848 2.627892 1.778622 0.000000 35 H 8.321067 3.063828 4.280474 4.770095 0.000000 36 H 10.046852 2.501897 4.734406 4.553632 1.775594 37 H 9.103462 2.479984 4.867472 4.902670 1.773904 38 H 8.727060 4.050847 2.614621 3.474773 3.505338 39 H 10.601277 4.328445 4.554870 4.594173 3.571132 40 H 13.986248 4.506062 6.160591 4.657542 6.465948 41 H 13.081724 5.815111 6.625922 6.127891 5.585108 42 H 11.807036 4.952247 3.590985 2.557400 6.882578 43 H 6.651466 5.161605 4.726990 5.455466 5.940454 44 H 10.980852 7.016896 4.779592 5.204778 7.178612 45 H 4.589837 6.865255 5.949638 7.126973 6.738437 46 H 4.605449 5.591471 4.473826 6.014512 3.875171 47 H 2.681002 8.979100 7.730201 9.157823 8.238944 48 H 2.681835 8.067397 6.681154 8.342830 6.136906 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188713 4.731881 2.441005 0.000000 40 H 4.965879 6.162578 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801836 2.500774 4.303885 42 H 6.468534 7.228916 4.533690 5.383240 4.731128 43 H 6.825906 5.584483 6.724311 8.405206 9.385452 44 H 7.340231 8.396047 3.701842 4.740045 7.225438 45 H 8.033170 6.757044 7.503345 9.377402 11.222593 46 H 5.574971 4.975974 4.378422 6.068877 9.523825 47 H 9.773749 8.564601 8.853821 10.817862 13.325067 48 H 7.894793 7.258478 6.438866 8.133591 11.950421 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681642 0.000000 44 H 5.907866 4.172553 9.360545 0.000000 45 H 11.718152 9.246280 2.263644 10.105999 0.000000 46 H 8.539458 7.974133 4.802551 7.399611 4.301879 47 H 13.269396 11.114767 4.714020 11.244648 2.454478 48 H 10.582759 10.102214 6.354465 8.905790 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287797961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3409 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2832 2638. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 2 cycles NFock= 2 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 0.000000567 -0.000002148 -0.000001741 2 9 0.000000319 -0.000002022 -0.000000530 3 9 -0.000000125 0.000000376 -0.000000102 4 8 -0.000000156 0.000001056 0.000000437 5 7 -0.000000233 -0.000001000 0.000002433 6 7 0.000000065 0.000000015 -0.000001132 7 7 -0.000000336 0.000000178 0.000002570 8 7 -0.000000228 -0.000001274 0.000003921 9 7 -0.000000256 0.000002551 -0.000000079 10 6 -0.000000096 -0.000000100 0.000000029 11 6 0.000000304 -0.000000366 -0.000001214 12 6 0.000000073 -0.000001206 0.000000988 13 6 -0.000000107 0.000000057 0.000000003 14 6 0.000000169 0.000000764 -0.000002090 15 6 0.000000023 -0.000000869 -0.000001099 16 6 0.000000364 -0.000000861 -0.000000226 17 6 -0.000000160 0.000001136 0.000000328 18 6 0.000000579 -0.000000646 -0.000000895 19 6 0.000000099 -0.000000864 -0.000000225 20 6 -0.000000081 0.000001333 0.000000174 21 6 -0.000000293 -0.000001394 0.000002785 22 6 0.000000346 -0.000001874 -0.000001490 23 6 -0.000000058 0.000000294 -0.000000054 24 6 0.000000054 0.000000041 -0.000001010 25 6 -0.000000674 0.000000153 0.000003914 26 6 0.000000147 -0.000000517 -0.000001056 27 6 0.000000013 0.000001224 -0.000000503 28 6 0.000000117 0.000000156 -0.000000904 29 6 -0.000000196 0.000001836 -0.000000229 30 6 -0.000000079 0.000001372 -0.000000577 31 6 -0.000000437 0.000001915 -0.000000125 32 1 0.000000385 -0.000001108 -0.000001557 33 1 0.000000024 -0.000001070 0.000001043 34 1 0.000000156 -0.000001956 0.000000686 35 1 0.000000045 0.000001494 -0.000001833 36 1 0.000000169 0.000000992 -0.000002142 37 1 0.000000344 0.000000486 -0.000003029 38 1 -0.000000318 0.000001074 0.000001308 39 1 -0.000000351 0.000001908 0.000000482 40 1 0.000000275 -0.000001621 -0.000000476 41 1 -0.000000361 0.000002142 0.000000418 42 1 0.000000022 -0.000002491 0.000002560 43 1 0.000000553 -0.000002493 -0.000001601 44 1 -0.000000685 0.000000649 0.000004510 45 1 0.000000388 -0.000001432 -0.000001357 46 1 -0.000000166 0.000001634 -0.000000401 47 1 0.000000181 -0.000000296 -0.000000955 48 1 -0.000000383 0.000002774 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004510 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000044 Search for a local minimum. Step number 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= -5.59D-11 DEPred=-1.10D-12 R= 5.10D+01 Trust test= 5.10D+01 RLast= 1.53D-05 DXMaxT set to 8.51D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00083 0.00240 0.00337 0.00467 0.00503 Eigenvalues --- 0.00725 0.00961 0.01302 0.01361 0.01471 Eigenvalues --- 0.01742 0.01779 0.01868 0.01998 0.02017 Eigenvalues --- 0.02081 0.02088 0.02106 0.02116 0.02129 Eigenvalues --- 0.02131 0.02144 0.02162 0.02167 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02249 0.02385 Eigenvalues --- 0.02443 0.02470 0.02894 0.03769 0.04163 Eigenvalues --- 0.04752 0.04905 0.05346 0.05499 0.05516 Eigenvalues --- 0.05622 0.05823 0.05896 0.06494 0.07154 Eigenvalues --- 0.07949 0.08240 0.08482 0.09421 0.12483 Eigenvalues --- 0.14583 0.15260 0.15413 0.15976 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16006 Eigenvalues --- 0.16026 0.16090 0.16111 0.16190 0.17301 Eigenvalues --- 0.18056 0.18951 0.19599 0.20340 0.21954 Eigenvalues --- 0.22375 0.22704 0.22992 0.23897 0.23977 Eigenvalues --- 0.24100 0.24308 0.24856 0.24996 0.25006 Eigenvalues --- 0.25179 0.25434 0.25758 0.26019 0.26318 Eigenvalues --- 0.26713 0.27754 0.28420 0.29087 0.30174 Eigenvalues --- 0.31051 0.31619 0.32676 0.34261 0.34434 Eigenvalues --- 0.34540 0.34632 0.34678 0.34815 0.35089 Eigenvalues --- 0.35270 0.35428 0.35445 0.35532 0.35549 Eigenvalues --- 0.35622 0.35663 0.35703 0.35910 0.36097 Eigenvalues --- 0.36151 0.40631 0.41124 0.41217 0.41733 Eigenvalues --- 0.42102 0.42602 0.43974 0.44300 0.45133 Eigenvalues --- 0.45555 0.46136 0.46509 0.46868 0.47123 Eigenvalues --- 0.47323 0.48026 0.48325 0.49300 0.50776 Eigenvalues --- 0.51340 0.53106 0.53769 0.54929 0.59426 Eigenvalues --- 0.62206 0.62820 1.25540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.14091802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.32103966D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 0.00000 0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 -0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62617 0.00000 0.00000 0.00000 0.00000 2.62617 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 -0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R42 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 -0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 -0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 0.00000 0.00000 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0.00000 1.12176 D48 -3.09849 0.00000 0.00000 0.00000 0.00000 -3.09849 D49 0.04856 0.00000 0.00000 0.00000 0.00000 0.04856 D50 1.12792 -0.00000 0.00000 0.00000 0.00000 1.12793 D51 -2.00821 -0.00000 0.00000 0.00000 0.00000 -2.00821 D52 -0.98776 0.00000 0.00000 0.00000 0.00000 -0.98776 D53 2.15930 0.00000 0.00000 0.00000 0.00000 2.15930 D54 1.12767 -0.00000 0.00000 0.00000 0.00000 1.12767 D55 -0.97696 -0.00000 0.00000 0.00000 0.00000 -0.97696 D56 -3.06423 -0.00000 0.00000 0.00000 0.00000 -3.06423 D57 -1.08048 0.00000 0.00000 0.00000 0.00000 -1.08048 D58 3.09807 0.00000 0.00000 0.00000 0.00000 3.09807 D59 1.01080 0.00000 0.00000 0.00000 0.00000 1.01080 D60 -3.12103 -0.00000 0.00000 0.00000 0.00000 -3.12103 D61 1.05753 -0.00000 0.00000 0.00000 0.00000 1.05753 D62 -1.02974 -0.00000 0.00000 0.00000 0.00000 -1.02974 D63 1.96422 -0.00000 0.00000 -0.00001 -0.00001 1.96421 D64 -1.21631 -0.00000 0.00000 -0.00000 -0.00000 -1.21631 D65 -2.13026 -0.00000 0.00000 -0.00000 -0.00000 -2.13027 D66 0.97240 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0.00000 0.00000 -0.00770 D85 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00030 D86 -3.13793 0.00000 0.00000 -0.00001 -0.00001 -3.13794 D87 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00068 -0.00000 0.00000 -0.00001 -0.00001 0.00067 D89 -3.07025 -0.00000 0.00000 -0.00010 -0.00010 -3.07035 D90 0.07207 -0.00000 0.00000 -0.00010 -0.00010 0.07197 D91 0.07444 -0.00000 0.00000 -0.00010 -0.00010 0.07434 D92 -3.06642 -0.00000 0.00000 -0.00010 -0.00010 -3.06652 D93 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D95 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D97 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D98 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D99 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D100 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D101 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13782 D102 0.00918 -0.00000 0.00000 -0.00001 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0.00000 -0.00218 D121 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.848046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759258 -1.788661 2.573303 2 9 0 -3.574808 -1.117932 1.751754 3 9 0 -7.052555 -1.122841 -1.405398 4 8 0 -0.882033 0.262066 -1.288571 5 7 0 -2.111493 2.063630 0.702109 6 7 0 1.548880 -1.025128 0.243723 7 7 0 -1.791311 2.766979 -0.420113 8 7 0 -3.438882 3.816353 0.722321 9 7 0 8.657587 1.019059 -1.649275 10 6 0 -1.570866 -0.221843 -0.151421 11 6 0 -0.894438 -1.581166 0.257357 12 6 0 -1.432231 0.809473 1.004709 13 6 0 -3.057712 -0.467869 -0.480331 14 6 0 -0.816477 -2.551468 -0.935782 15 6 0 0.477236 -1.408300 0.870451 16 6 0 -3.986464 -0.899730 0.471612 17 6 0 -3.548652 -0.270439 -1.777057 18 6 0 2.662379 -0.996697 1.066517 19 6 0 -5.327288 -1.127103 0.195724 20 6 0 -4.886930 -0.485065 -2.106411 21 6 0 -3.094669 2.706109 1.362954 22 6 0 2.421628 -1.379310 2.364908 23 6 0 -5.754510 -0.909966 -1.108738 24 6 0 3.956492 -0.572112 0.501938 25 6 0 -2.618351 3.803198 -0.360733 26 6 0 5.141195 -0.601559 1.260349 27 6 0 4.020748 -0.122789 -0.829273 28 6 0 6.349464 -0.193784 0.713230 29 6 0 5.224577 0.286903 -1.387306 30 6 0 6.400546 0.255138 -0.618692 31 6 0 7.645243 0.676363 -1.187522 32 1 0 -1.536840 -2.021106 1.024827 33 1 0 -0.372153 1.022269 1.156660 34 1 0 -1.858013 0.424810 1.930456 35 1 0 -0.164094 -2.148532 -1.711296 36 1 0 -1.808309 -2.720566 -1.361918 37 1 0 -0.415547 -3.514105 -0.607341 38 1 0 -1.063164 1.220986 -1.357153 39 1 0 -2.850970 0.053160 -2.539706 40 1 0 -6.007479 -1.459892 0.969968 41 1 0 -5.254778 -0.328845 -3.113854 42 1 0 -3.515312 2.339353 2.288472 43 1 0 3.110582 -1.440142 3.194180 44 1 0 -2.621733 4.570519 -1.122336 45 1 0 5.125864 -0.950241 2.287169 46 1 0 3.111304 -0.098737 -1.417241 47 1 0 7.255647 -0.222159 1.308202 48 1 0 5.261027 0.632533 -2.414647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461945 0.000000 3 F 8.791917 4.697058 0.000000 4 O 4.670481 4.289407 6.325104 0.000000 5 N 5.155844 3.655869 6.245740 2.952967 0.000000 6 N 2.575544 5.341812 8.758643 3.148672 4.811328 7 N 6.018289 4.794831 6.616810 2.802784 1.362572 8 N 7.243390 5.042358 6.479309 4.818103 2.198729 9 N 9.386003 12.874984 15.857357 9.576403 11.072182 10 C 3.912610 2.905312 5.695012 1.414839 2.498835 11 C 2.853309 3.103578 6.395093 2.405733 3.868277 12 C 3.743449 2.977181 6.413306 2.421054 1.458037 13 C 5.063441 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109291 6.414841 2.836324 5.065460 15 C 1.767461 4.156931 7.871386 3.049445 4.334069 16 C 5.265850 1.362291 3.601924 3.753066 3.514277 17 C 6.307830 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275887 10.025278 4.437768 5.682275 19 C 6.567846 2.343609 2.353752 4.888069 4.558348 20 C 7.448391 4.124030 2.363918 4.155269 4.699646 21 C 6.043232 3.873627 6.163561 4.230802 1.347638 22 C 1.724666 6.033368 10.200055 5.191936 5.930255 23 C 7.533837 3.602327 1.348423 5.014681 5.039147 24 C 3.999106 7.653786 11.186614 5.226194 6.618734 25 C 7.161403 5.440122 6.709645 4.051580 2.100627 26 C 4.725931 8.745103 12.492616 6.597130 7.747022 27 C 4.998996 8.083594 11.133286 4.939265 6.688045 28 C 6.103597 10.021166 13.600214 7.517284 8.756931 29 C 6.319293 9.447563 12.357818 6.107459 7.832007 30 C 6.796328 10.344662 13.546352 7.313327 8.801703 31 C 8.224168 11.736626 14.809114 8.537932 10.034396 32 H 2.779187 2.344667 6.093930 3.315639 4.137565 33 H 3.344891 3.897640 7.469498 2.610947 2.077584 34 H 3.487523 2.315032 6.364464 3.367663 2.063690 35 H 4.397713 4.968685 6.971120 2.550513 5.230602 36 H 4.790283 3.922233 5.482401 3.124013 5.219258 37 H 3.804448 4.613882 7.099641 3.865379 5.975117 38 H 5.275195 4.630788 6.431846 0.978284 2.459595 39 H 6.524486 4.506887 4.508098 2.342155 3.885638 40 H 6.961861 2.577986 2.616897 5.859721 5.259815 41 H 8.404966 5.207600 2.604084 4.775116 5.492335 42 H 5.949250 3.499203 6.176045 4.903520 2.136183 43 H 2.456762 6.846814 11.160024 6.239676 6.764385 44 H 8.094938 6.444162 7.219879 4.649404 3.142203 45 H 4.455566 8.718743 12.727086 7.095804 7.998448 46 H 4.930761 7.468962 10.215329 4.011668 6.036976 47 H 6.801285 10.876484 14.591076 8.555674 9.661030 48 H 7.141971 9.924465 12.478950 6.256395 8.131190 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967551 2.262925 0.000000 9 N 7.635172 10.665155 12.640169 0.000000 10 C 3.245647 3.008961 4.534306 10.411755 0.000000 11 C 2.505827 4.491071 5.985282 10.081547 1.572391 12 C 3.582162 2.447629 3.625978 10.435132 1.555464 13 C 4.696327 3.474427 4.466119 11.866996 1.542537 14 C 3.052189 5.431584 7.083464 10.149661 2.571280 15 C 1.299242 4.923903 6.531074 8.897147 2.578105 16 C 5.541452 4.365619 4.754381 12.963484 2.585114 17 C 5.535155 3.762374 4.791744 12.274828 2.560604 18 C 1.384802 6.017531 7.778772 6.883409 4.472598 19 C 6.877092 5.295873 5.318002 14.268384 3.879525 20 C 6.872732 4.796066 5.347968 13.635443 3.858439 21 C 6.061135 2.209475 1.327229 12.248885 3.631557 22 C 2.320896 6.534287 8.002411 7.794422 4.859182 23 C 7.428453 5.449870 5.572522 14.550665 4.346590 24 C 2.463431 6.710957 8.602252 5.409236 5.576849 25 C 6.406553 1.327129 1.358841 11.685827 4.164371 26 C 3.757348 7.888640 9.665668 4.843276 6.869428 27 C 2.841772 6.503707 8.577317 4.845255 5.633422 28 C 4.894606 8.736292 10.577948 3.518501 7.967436 29 C 4.229944 7.503927 9.589737 3.519977 6.925625 30 C 5.091316 8.570607 10.549640 2.596133 7.999329 31 C 6.489158 9.695779 11.677536 1.164258 9.317561 32 H 3.335231 5.007831 6.146967 10.969037 2.149899 33 H 2.952229 2.746677 4.171376 9.455658 2.166980 34 H 4.068698 3.318943 3.932086 11.124093 2.198823 35 H 2.831681 5.336407 7.226796 9.373341 2.850325 36 H 4.089415 5.567804 7.052242 11.117659 2.786629 37 H 3.283031 6.432713 8.040160 10.195929 3.518752 38 H 3.798764 1.948933 4.087074 9.727236 1.947641 39 H 5.316847 3.602828 5.014787 11.583294 2.723637 40 H 7.603619 6.129832 5.873481 15.101979 4.740655 41 H 7.618918 5.369914 5.932654 14.054029 4.728495 42 H 6.414575 3.239055 2.154112 12.861901 4.036542 43 H 3.363978 7.402131 8.754216 7.763761 5.881603 44 H 7.111357 2.106056 2.153894 11.836958 5.001372 45 H 4.120205 8.306287 9.925927 5.643296 7.164040 46 H 2.461335 5.765607 7.925313 5.662558 4.851821 47 H 5.860466 9.683464 11.446649 3.500389 8.946387 48 H 4.857448 7.633445 9.780883 3.503116 7.247545 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093858 0.000000 15 C 1.512367 2.929609 3.899343 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841590 4.510247 17 C 3.591893 3.658370 1.400535 3.657269 4.950939 18 C 3.694223 4.475701 5.949104 4.304527 2.232198 19 C 4.456472 4.424507 2.458174 4.863799 5.850370 20 C 4.767476 4.825955 2.447544 4.712641 6.203897 21 C 4.944096 2.547404 3.670586 6.173853 5.470779 22 C 3.934312 4.636069 6.240935 4.770097 2.452530 23 C 5.092840 5.109327 2.804116 5.206593 6.557452 24 C 4.960799 5.585686 7.083415 5.363405 3.597253 25 C 5.687292 3.497671 4.295271 6.630175 6.185320 26 C 6.196328 6.728022 8.382715 6.642212 4.749249 27 C 5.240866 5.828171 7.095452 5.413739 4.134982 28 C 7.389638 7.851513 9.486552 7.721957 5.998569 29 C 6.605826 7.092806 8.365918 6.689884 5.523443 30 C 7.573392 8.018423 9.486861 7.750032 6.330101 31 C 8.950433 9.339385 10.787151 9.059965 7.743474 32 H 1.093270 2.832583 2.644068 2.155039 2.110893 33 H 2.803463 1.091850 3.480299 4.165013 2.590569 34 H 2.784183 1.089157 2.836908 4.261261 3.152347 35 H 2.175063 4.211253 3.565520 1.090588 2.761279 36 H 2.180698 4.266559 2.722654 1.092666 3.453871 37 H 2.171012 4.725006 4.034442 1.093292 2.723113 38 H 3.238390 2.425685 2.756677 3.803921 3.774679 39 H 3.784521 3.892006 2.134301 3.673666 4.984174 40 H 5.163885 5.107262 3.433453 5.636482 6.485684 41 H 5.652074 5.733253 3.432473 5.420570 7.063703 42 H 5.134674 2.885794 3.969403 6.449779 5.656512 43 H 4.968400 5.521929 7.245357 5.806326 3.512157 44 H 6.536844 4.481596 5.097803 7.349589 7.022897 45 H 6.384531 6.910130 8.652320 6.947139 4.881255 46 H 4.587793 5.228230 6.250665 4.655658 3.726500 47 H 8.329169 8.754176 10.470176 8.695995 6.895318 48 H 7.066103 7.518178 8.611264 7.018615 6.151546 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676108 6.869517 0.000000 19 C 1.387669 2.790929 8.038039 0.000000 20 C 2.762062 1.394821 8.204956 2.430216 0.000000 21 C 3.819929 4.350357 6.851441 4.586996 5.043043 22 C 6.699120 7.350490 1.374835 8.050757 8.614371 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949767 7.849331 1.474364 9.305394 9.220475 25 C 4.968104 4.412024 7.277509 5.652951 5.155874 26 C 9.166524 9.211347 2.517585 10.535595 10.578843 27 C 8.149317 7.629935 2.490562 9.457539 9.006056 28 C 10.362825 10.206865 3.789997 11.725419 11.588432 29 C 9.471375 8.799550 3.772762 10.763236 10.166396 30 C 10.507733 10.030183 4.287297 11.837059 11.409133 31 C 11.854678 11.249322 5.719157 13.170134 12.619375 32 H 2.750307 3.868174 4.322568 3.981727 4.836029 33 H 4.150496 4.513085 3.645920 5.486034 5.770867 34 H 2.900506 4.133676 4.816743 4.177751 5.128207 35 H 4.575490 3.871278 4.126974 5.598091 5.022790 36 H 3.379591 3.033851 5.371785 4.165163 3.876808 37 H 4.555276 4.658964 4.314253 5.519773 5.604958 38 H 4.048147 2.928876 4.967088 5.109570 4.253608 39 H 3.356394 1.083103 6.671136 3.873984 2.150015 40 H 2.155607 3.873857 8.682759 1.082987 3.416142 41 H 3.845790 2.168249 8.977912 3.405258 1.083817 42 H 3.743610 4.831216 7.126448 4.436121 5.401265 43 H 7.620530 8.392068 2.219117 8.960268 9.642024 44 H 5.858906 4.972194 7.981654 6.443618 5.626584 45 H 9.291572 9.603503 2.749710 10.661792 10.944221 46 H 7.388346 6.671878 2.678978 8.652689 8.037160 47 H 11.293540 11.236282 4.664379 12.664391 12.616294 48 H 9.807874 8.878756 4.639598 11.046392 10.213964 21 22 23 24 25 21 C 0.000000 22 C 6.937153 0.000000 23 C 5.124453 8.895826 0.000000 24 C 7.823487 2.545197 9.849465 0.000000 25 C 2.097994 7.725859 5.710422 7.944564 0.000000 26 C 8.875846 3.036608 11.154553 1.406974 9.068646 27 C 7.964777 3.786663 9.810882 1.406464 7.727260 28 C 9.900665 4.422827 12.261267 2.431891 9.876789 29 C 9.089903 4.971106 11.047644 2.432117 8.656195 30 C 10.004663 5.234985 12.220597 2.813104 9.695142 31 C 11.223658 6.643169 13.493554 4.244979 10.761135 32 H 4.988760 4.228143 4.855457 5.705234 6.083746 33 H 3.207798 3.877197 6.151043 4.659171 3.883485 34 H 2.656257 4.664646 5.118692 6.069842 4.152248 35 H 6.450335 4.888057 5.757593 4.935862 6.578031 36 H 6.207129 5.794874 4.349123 6.428277 6.649664 37 H 7.053426 4.630462 5.961330 5.385216 7.645658 38 H 3.705616 5.723553 5.158623 5.645208 3.174788 39 H 4.725282 7.342173 3.377251 7.482252 4.343366 40 H 5.098477 8.544132 2.165047 10.014385 6.399771 41 H 5.823987 9.489337 2.146608 9.898516 5.621761 42 H 1.080756 7.005823 5.207025 8.215606 3.156844 43 H 7.684395 1.079838 9.868437 2.952492 8.541118 44 H 3.142668 8.543818 6.312701 8.506348 1.081126 45 H 9.044347 2.739166 11.398084 2.167362 9.464641 46 H 7.356000 4.052181 8.908194 2.149809 7.012150 47 H 10.756709 5.081669 13.250617 3.414228 10.792807 48 H 9.401470 5.912177 11.199408 3.414594 8.738208 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831306 6.158578 8.101234 7.540693 8.419296 33 H 5.748441 4.955064 6.845111 6.191600 7.043423 34 H 7.105729 6.517346 8.320274 7.822380 8.644694 35 H 6.274542 4.732283 7.219820 5.922338 7.075727 36 H 7.724123 6.403910 8.788636 7.648987 8.763133 37 H 6.545882 5.588470 7.650740 6.845948 7.788867 38 H 6.976178 5.284936 7.825287 6.356816 7.562087 39 H 8.873769 7.083576 9.761688 8.160706 9.451012 40 H 11.185436 10.275721 12.424290 11.608924 12.626332 41 H 11.282033 9.554954 12.219789 10.638468 11.933711 42 H 9.200061 8.519077 10.305919 9.701008 10.541338 43 H 2.926827 4.330357 4.266014 5.333074 5.313740 44 H 9.627597 8.138524 10.322318 8.943386 10.013875 45 H 1.084515 3.408543 2.132300 3.878406 3.394375 46 H 3.397466 1.083224 3.877322 2.148380 3.403237 47 H 2.148754 3.878562 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360231 3.261290 0.000000 34 H 10.004845 2.627893 1.778622 0.000000 35 H 8.321064 3.063828 4.280472 4.770095 0.000000 36 H 10.046849 2.501897 4.734405 4.553634 1.775594 37 H 9.103459 2.479983 4.867471 4.902670 1.773904 38 H 8.727069 4.050847 2.614621 3.474774 3.505338 39 H 10.601286 4.328443 4.554869 4.594174 3.571136 40 H 13.986249 4.506060 6.160591 4.657543 6.465953 41 H 13.081733 5.815109 6.625921 6.127893 5.585114 42 H 11.807034 4.952247 3.590983 2.557399 6.882581 43 H 6.651470 5.161603 4.726986 5.455454 5.940456 44 H 10.980869 7.016896 4.779593 5.204777 7.178615 45 H 4.589835 6.865267 5.949540 7.126888 6.738492 46 H 4.605448 5.591462 4.473935 6.014589 3.875095 47 H 2.681001 8.979106 7.730129 9.157760 8.238983 48 H 2.681836 8.067390 6.681230 8.342888 6.136852 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011370 4.837635 0.000000 39 H 3.188711 4.731881 2.441003 0.000000 40 H 4.965885 6.162580 6.086776 4.956883 0.000000 41 H 4.546181 6.312420 4.801833 2.500773 4.303885 42 H 6.468537 7.228917 4.533691 5.383246 4.731132 43 H 6.825907 5.584486 6.724314 8.405207 9.385443 44 H 7.340230 8.396048 3.701844 4.740044 7.225432 45 H 8.033221 6.757131 7.503291 9.377388 11.222570 46 H 5.574912 4.975878 4.378523 6.068913 9.523849 47 H 9.773785 8.564662 8.853779 10.817851 13.325048 48 H 7.894746 7.258406 6.438941 8.133621 11.950442 41 42 43 44 45 41 H 0.000000 42 H 6.271375 0.000000 43 H 10.535916 7.681625 0.000000 44 H 5.907862 4.172553 9.360545 0.000000 45 H 11.718144 9.246153 2.263633 10.105878 0.000000 46 H 8.539483 7.974248 4.802560 7.399772 4.301879 47 H 13.269390 11.114668 4.714017 11.244550 2.454477 48 H 10.582782 10.102311 6.354474 8.905936 4.962914 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.480097 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287805868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1352 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2410 726. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 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 0.000000464 -0.000002364 -0.000001228 2 9 0.000000371 -0.000002031 -0.000000350 3 9 0.000000023 0.000000411 -0.000000096 4 8 -0.000000202 0.000001007 0.000000426 5 7 -0.000000142 -0.000000786 0.000001885 6 7 -0.000000053 -0.000000158 -0.000000783 7 7 -0.000000568 0.000000196 0.000003101 8 7 -0.000000578 -0.000000789 0.000003846 9 7 -0.000000546 0.000002448 0.000000061 10 6 0.000000047 -0.000000027 0.000000221 11 6 0.000000167 -0.000000396 -0.000001289 12 6 -0.000000006 -0.000001005 0.000000887 13 6 0.000000195 0.000000013 0.000000257 14 6 0.000000176 0.000000770 -0.000002087 15 6 0.000000897 -0.000000359 -0.000001743 16 6 -0.000000053 -0.000000944 -0.000000357 17 6 -0.000000367 0.000001197 0.000000021 18 6 -0.000000138 -0.000000688 -0.000001397 19 6 -0.000000119 -0.000000788 -0.000000710 20 6 -0.000000436 0.000001208 0.000000330 21 6 0.000000075 -0.000001949 0.000003001 22 6 0.000000415 -0.000001803 -0.000001374 23 6 0.000000278 0.000000256 0.000000323 24 6 0.000000161 -0.000000044 -0.000000775 25 6 -0.000000226 -0.000000260 0.000003587 26 6 0.000000519 -0.000000440 -0.000001142 27 6 -0.000000279 0.000001247 -0.000000601 28 6 -0.000000030 0.000000123 -0.000001054 29 6 -0.000000030 0.000001929 -0.000000228 30 6 -0.000000049 0.000001235 -0.000000168 31 6 -0.000000037 0.000002074 -0.000000366 32 1 0.000000333 -0.000001185 -0.000001486 33 1 -0.000000034 -0.000001100 0.000001047 34 1 0.000000145 -0.000002000 0.000000719 35 1 0.000000052 0.000001511 -0.000001818 36 1 0.000000127 0.000000979 -0.000002168 37 1 0.000000355 0.000000462 -0.000003028 38 1 -0.000000285 0.000001142 0.000001286 39 1 -0.000000257 0.000001938 0.000000438 40 1 0.000000395 -0.000001588 -0.000000515 41 1 -0.000000307 0.000002146 0.000000432 42 1 -0.000000128 -0.000002503 0.000002740 43 1 0.000000609 -0.000002484 -0.000001544 44 1 -0.000000753 0.000000746 0.000004492 45 1 0.000000323 -0.000001497 -0.000001368 46 1 -0.000000203 0.000001652 -0.000000372 47 1 0.000000104 -0.000000330 -0.000001025 48 1 -0.000000408 0.000002826 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004492 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000089 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= 9.55D-11 DEPred=-1.85D-11 R=-5.17D+00 Trust test=-5.17D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00240 0.00316 0.00472 0.00518 Eigenvalues --- 0.00716 0.00962 0.01303 0.01360 0.01472 Eigenvalues --- 0.01742 0.01761 0.01866 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02104 0.02116 0.02129 Eigenvalues --- 0.02131 0.02144 0.02162 0.02167 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02249 0.02385 Eigenvalues --- 0.02444 0.02484 0.02893 0.03770 0.04128 Eigenvalues --- 0.04740 0.04880 0.05337 0.05501 0.05516 Eigenvalues --- 0.05623 0.05831 0.05905 0.06498 0.07154 Eigenvalues --- 0.07965 0.08238 0.08400 0.09425 0.12442 Eigenvalues --- 0.14562 0.15207 0.15422 0.15978 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16005 0.16007 Eigenvalues --- 0.16037 0.16090 0.16114 0.16191 0.17296 Eigenvalues --- 0.18041 0.18921 0.19620 0.20517 0.21957 Eigenvalues --- 0.22370 0.22698 0.22880 0.23895 0.23914 Eigenvalues --- 0.24089 0.24311 0.24792 0.24979 0.24999 Eigenvalues --- 0.25183 0.25438 0.25761 0.26018 0.26278 Eigenvalues --- 0.26737 0.27774 0.28401 0.29104 0.30185 Eigenvalues --- 0.30990 0.31656 0.32761 0.34271 0.34432 Eigenvalues --- 0.34540 0.34647 0.34677 0.34821 0.35092 Eigenvalues --- 0.35237 0.35430 0.35438 0.35504 0.35533 Eigenvalues --- 0.35614 0.35664 0.35703 0.35916 0.36097 Eigenvalues --- 0.36196 0.40604 0.41067 0.41209 0.41747 Eigenvalues --- 0.42150 0.42726 0.43994 0.44272 0.45066 Eigenvalues --- 0.45554 0.46130 0.46473 0.46946 0.47125 Eigenvalues --- 0.47285 0.47943 0.48203 0.49335 0.50281 Eigenvalues --- 0.51327 0.53090 0.53608 0.54935 0.59508 Eigenvalues --- 0.62329 0.63054 1.25607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.19516094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.34277 0.65723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 -0.00000 0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 -0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 -0.00000 0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 -0.00000 -0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 0.00000 -0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 -0.00000 0.00000 -0.00000 2.59806 R33 2.78614 0.00000 -0.00000 -0.00000 -0.00000 2.78614 R34 2.62617 -0.00000 -0.00000 -0.00000 -0.00000 2.62617 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 -0.00000 0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 -0.00000 0.00000 -0.00000 2.65879 R41 2.65783 0.00000 -0.00000 0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 -0.00000 0.00000 2.04303 R43 2.62225 -0.00000 -0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 0.00000 0.00000 -0.00000 0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 -0.00000 -0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 0.00000 0.00000 -0.00000 0.00000 2.65551 R50 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0.00000 -0.00000 0.00288 D79 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D80 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D81 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D82 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D83 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D84 -0.00770 -0.00000 -0.00000 -0.00000 -0.00000 -0.00770 D85 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00031 D86 -3.13794 0.00000 0.00001 0.00000 0.00001 -3.13794 D87 3.13892 0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00067 0.00000 0.00000 -0.00000 0.00000 0.00068 D89 -3.07035 0.00000 0.00006 -0.00000 0.00006 -3.07028 D90 0.07197 0.00000 0.00006 0.00000 0.00006 0.07204 D91 0.07434 0.00000 0.00007 0.00000 0.00007 0.07441 D92 -3.06652 0.00000 0.00007 0.00000 0.00007 -3.06646 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00177 -0.00000 -0.00000 0.00000 -0.00000 0.00177 D95 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D96 -3.13999 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.14025 D115 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 -0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.601353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788648 2.573315 2 9 0 -3.574811 -1.117923 1.751759 3 9 0 -7.052552 -1.122852 -1.405399 4 8 0 -0.882032 0.262058 -1.288570 5 7 0 -2.111495 2.063634 0.702096 6 7 0 1.548880 -1.025126 0.243730 7 7 0 -1.791307 2.766977 -0.420129 8 7 0 -3.438883 3.816357 0.722292 9 7 0 8.657582 1.019068 -1.649276 10 6 0 -1.570866 -0.221844 -0.151418 11 6 0 -0.894438 -1.581165 0.257369 12 6 0 -1.432233 0.809478 1.004706 13 6 0 -3.057711 -0.467873 -0.480329 14 6 0 -0.816476 -2.551474 -0.935764 15 6 0 0.477236 -1.408295 0.870461 16 6 0 -3.986464 -0.899728 0.471615 17 6 0 -3.548649 -0.270451 -1.777057 18 6 0 2.662380 -0.996694 1.066522 19 6 0 -5.327289 -1.127104 0.195725 20 6 0 -4.886927 -0.485079 -2.106412 21 6 0 -3.094673 2.706117 1.362934 22 6 0 2.421631 -1.379300 2.364915 23 6 0 -5.754508 -0.909975 -1.108738 24 6 0 3.956492 -0.572112 0.501940 25 6 0 -2.618348 3.803195 -0.360758 26 6 0 5.141209 -0.601629 1.260326 27 6 0 4.020733 -0.122720 -0.829248 28 6 0 6.349477 -0.193851 0.713207 29 6 0 5.224561 0.286975 -1.387282 30 6 0 6.400544 0.255142 -0.618692 31 6 0 7.645239 0.676370 -1.187523 32 1 0 -1.536840 -2.021100 1.024842 33 1 0 -0.372156 1.022276 1.156658 34 1 0 -1.858018 0.424821 1.930453 35 1 0 -0.164094 -2.148543 -1.711281 36 1 0 -1.808309 -2.720575 -1.361899 37 1 0 -0.415546 -3.514109 -0.607318 38 1 0 -1.063160 1.220978 -1.357158 39 1 0 -2.850966 0.053144 -2.539707 40 1 0 -6.007480 -1.459889 0.969971 41 1 0 -5.254773 -0.328865 -3.113856 42 1 0 -3.515320 2.339366 2.288452 43 1 0 3.110586 -1.440123 3.194188 44 1 0 -2.621727 4.570512 -1.122367 45 1 0 5.125889 -0.950372 2.287125 46 1 0 3.111279 -0.098616 -1.417199 47 1 0 7.255671 -0.222281 1.308160 48 1 0 5.260999 0.632660 -2.414605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461951 0.000000 3 F 8.791921 4.697058 0.000000 4 O 4.670481 4.289407 6.325105 0.000000 5 N 5.155848 3.655870 6.245740 2.952966 0.000000 6 N 2.575545 5.341814 8.758642 3.148669 4.811328 7 N 6.018291 4.794834 6.616813 2.802783 1.362572 8 N 7.243396 5.042360 6.479310 4.818101 2.198728 9 N 9.386002 12.874984 15.857352 9.576399 11.072176 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853309 3.103578 6.395094 2.405733 3.868277 12 C 3.743454 2.977181 6.413305 2.421055 1.458038 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921541 4.109290 6.414839 2.836324 5.065459 15 C 1.767461 4.156933 7.871387 3.049443 4.334070 16 C 5.265855 1.362291 3.601924 3.753066 3.514277 17 C 6.307832 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275890 10.025279 4.437766 5.682279 19 C 6.567850 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043239 3.873628 6.163560 4.230801 1.347638 22 C 1.724666 6.033374 10.200058 5.191936 5.930260 23 C 7.533841 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653789 11.186613 5.226191 6.618737 25 C 7.161407 5.440125 6.709648 4.051578 2.100627 26 C 4.725931 8.745117 12.492621 6.597140 7.747061 27 C 4.998996 8.083584 11.133277 4.939244 6.688003 28 C 6.103597 10.021177 13.600217 7.517292 8.756963 29 C 6.319292 9.447554 12.357809 6.107441 7.831969 30 C 6.796327 10.344663 13.546349 7.313323 8.801700 31 C 8.224167 11.736626 14.809110 8.537928 10.034392 32 H 2.779187 2.344668 6.093932 3.315639 4.137565 33 H 3.344893 3.897640 7.469498 2.610948 2.077584 34 H 3.487530 2.315031 6.364463 3.367663 2.063690 35 H 4.397712 4.968683 6.971116 2.550513 5.230601 36 H 4.790283 3.922230 5.482399 3.124015 5.219258 37 H 3.804446 4.613882 7.099640 3.865378 5.975116 38 H 5.275195 4.630789 6.431849 0.978284 2.459594 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961866 2.577986 2.616897 5.859721 5.259816 41 H 8.404968 5.207600 2.604084 4.775116 5.492335 42 H 5.949260 3.499204 6.176042 4.903520 2.136183 43 H 2.456763 6.846820 11.160028 6.239674 6.764389 44 H 8.094940 6.444165 7.219883 4.649402 3.142203 45 H 4.455565 8.718766 12.727094 7.095822 7.998517 46 H 4.930761 7.468941 10.215315 4.011628 6.036895 47 H 6.801284 10.876502 14.591082 8.555688 9.661082 48 H 7.141970 9.924449 12.478937 6.256367 8.131124 6 7 8 9 10 6 N 0.000000 7 N 5.096823 0.000000 8 N 6.967550 2.262925 0.000000 9 N 7.635172 10.665143 12.640160 0.000000 10 C 3.245646 3.008962 4.534305 10.411753 0.000000 11 C 2.505826 4.491070 5.985282 10.081547 1.572391 12 C 3.582163 2.447629 3.625978 10.435129 1.555464 13 C 4.696326 3.474429 4.466118 11.866993 1.542537 14 C 3.052189 5.431583 7.083463 10.149663 2.571280 15 C 1.299242 4.923901 6.531074 8.897147 2.578105 16 C 5.541452 4.365621 4.754382 12.963482 2.585114 17 C 5.535153 3.762376 4.791742 12.274823 2.560604 18 C 1.384802 6.017531 7.778776 6.883408 4.472599 19 C 6.877093 5.295877 5.318003 14.268381 3.879525 20 C 6.872731 4.796069 5.347967 13.635438 3.858439 21 C 6.061136 2.209475 1.327229 12.248879 3.631556 22 C 2.320896 6.534289 8.002417 7.794420 4.859184 23 C 7.428452 5.449873 5.572522 14.550661 4.346590 24 C 2.463430 6.710955 8.602255 5.409236 5.576849 25 C 6.406550 1.327129 1.358841 11.685814 4.164371 26 C 3.757345 7.888676 9.665716 4.843276 6.869440 27 C 2.841774 6.503656 8.577265 4.845255 5.633406 28 C 4.894605 8.736322 10.577988 3.518501 7.967446 29 C 4.229946 7.503879 9.589687 3.519977 6.925611 30 C 5.091316 8.570599 10.549636 2.596133 7.999327 31 C 6.489158 9.695769 11.677529 1.164258 9.317558 32 H 3.335231 5.007832 6.146968 10.969037 2.149900 33 H 2.952231 2.746677 4.171376 9.455657 2.166980 34 H 4.068702 3.318943 3.932086 11.124093 2.198823 35 H 2.831680 5.336406 7.226794 9.373344 2.850324 36 H 4.089415 5.567805 7.052241 11.117662 2.786629 37 H 3.283031 6.432713 8.040159 10.195932 3.518752 38 H 3.798760 1.948931 4.087073 9.727227 1.947641 39 H 5.316845 3.602829 5.014784 11.583288 2.723637 40 H 7.603619 6.129835 5.873483 15.101978 4.740655 41 H 7.618915 5.369916 5.932652 14.054023 4.728495 42 H 6.414578 3.239055 2.154112 12.861899 4.036541 43 H 3.363978 7.402130 8.754221 7.763757 5.881604 44 H 7.111353 2.106056 2.153894 11.836942 5.001372 45 H 4.120200 8.306354 9.926013 5.643297 7.164061 46 H 2.461340 5.765511 7.925216 5.662558 4.851790 47 H 5.860463 9.683515 11.446717 3.500390 8.946403 48 H 4.857451 7.633366 9.780798 3.503115 7.247522 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093857 0.000000 15 C 1.512367 2.929610 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841589 4.510249 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475705 5.949104 4.304524 2.232198 19 C 4.456472 4.424507 2.458174 4.863798 5.850372 20 C 4.767476 4.825954 2.447544 4.712640 6.203897 21 C 4.944096 2.547404 3.670585 6.173852 5.470781 22 C 3.934312 4.636075 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206591 6.557452 24 C 4.960798 5.585689 7.083415 5.363403 3.597253 25 C 5.687291 3.497671 4.295272 6.630174 6.185319 26 C 6.196325 6.728054 8.382724 6.642192 4.749247 27 C 5.240868 5.828141 7.095439 5.413759 4.134983 28 C 7.389636 7.851538 9.486559 7.721941 5.998567 29 C 6.605828 7.092780 8.365907 6.689903 5.523444 30 C 7.573392 8.018423 9.486859 7.750033 6.330100 31 C 8.950433 9.339384 10.787148 9.059966 7.743474 32 H 1.093270 2.832583 2.644070 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165014 2.590569 34 H 2.784184 1.089157 2.836906 4.261261 3.152350 35 H 2.175063 4.211252 3.565517 1.090588 2.761279 36 H 2.180698 4.266559 2.722653 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756679 3.803922 3.774676 39 H 3.784522 3.892005 2.134301 3.673666 4.984173 40 H 5.163885 5.107261 3.433453 5.636479 6.485685 41 H 5.652074 5.733253 3.432473 5.420568 7.063702 42 H 5.134675 2.885795 3.969401 6.449779 5.656516 43 H 4.968401 5.521933 7.245359 5.806326 3.512157 44 H 6.536844 4.481596 5.097805 7.349588 7.022896 45 H 6.384524 6.910184 8.652336 6.947104 4.881250 46 H 4.587798 5.228170 6.250641 4.655701 3.726503 47 H 8.329165 8.754216 10.470189 8.695970 6.895316 48 H 7.066107 7.518132 8.611245 7.018646 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676110 6.869516 0.000000 19 C 1.387669 2.790929 8.038041 0.000000 20 C 2.762062 1.394821 8.204955 2.430216 0.000000 21 C 3.819929 4.350355 6.851446 4.586996 5.043041 22 C 6.699124 7.350491 1.374835 8.050760 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949768 7.849330 1.474364 9.305395 9.220473 25 C 4.968106 4.412024 7.277510 5.652954 5.155875 26 C 9.166534 9.211352 2.517584 10.535604 10.578847 27 C 8.149307 7.629923 2.490562 9.457530 9.006046 28 C 10.362833 10.206869 3.789996 11.725425 11.588435 29 C 9.471365 8.799538 3.772762 10.763228 10.166386 30 C 10.507732 10.030180 4.287297 11.837058 11.409129 31 C 11.854676 11.249318 5.719156 13.170132 12.619370 32 H 2.750308 3.868176 4.322568 3.981729 4.836031 33 H 4.150495 4.513085 3.645925 5.486034 5.770867 34 H 2.900504 4.133675 4.816750 4.177750 5.128205 35 H 4.575488 3.871275 4.126972 5.598088 5.022787 36 H 3.379588 3.033851 5.371783 4.165160 3.876807 37 H 4.555276 4.658964 4.314249 5.519772 5.604957 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671134 3.873984 2.150015 40 H 2.155607 3.873857 8.682761 1.082987 3.416142 41 H 3.845790 2.168249 8.977910 3.405257 1.083817 42 H 3.743609 4.831213 7.126457 4.436119 5.401261 43 H 7.620535 8.392069 2.219116 8.960272 9.642026 44 H 5.858909 4.972195 7.981654 6.443622 5.626586 45 H 9.291589 9.603514 2.749708 10.661806 10.944229 46 H 7.388326 6.671856 2.678978 8.652672 8.037142 47 H 11.293553 11.236290 4.664379 12.664402 12.616300 48 H 9.807857 8.878738 4.639598 11.046377 10.213948 21 22 23 24 25 21 C 0.000000 22 C 6.937161 0.000000 23 C 5.124451 8.895829 0.000000 24 C 7.823491 2.545197 9.849464 0.000000 25 C 2.097994 7.725862 5.710424 7.944563 0.000000 26 C 8.875892 3.036609 11.154559 1.406974 9.068689 27 C 7.964733 3.786661 9.810873 1.406464 7.727205 28 C 9.900703 4.422827 12.261271 2.431890 9.876825 29 C 9.089861 4.971104 11.047635 2.432116 8.656141 30 C 10.004661 5.234984 12.220594 2.813104 9.695134 31 C 11.223654 6.643168 13.493551 4.244979 10.761125 32 H 4.988760 4.228143 4.855459 5.705234 6.083746 33 H 3.207798 3.877202 6.151043 4.659176 3.883484 34 H 2.656257 4.664655 5.118691 6.069848 4.152248 35 H 6.450334 4.888054 5.757589 4.935859 6.578029 36 H 6.207127 5.794873 4.349120 6.428275 6.649664 37 H 7.053426 4.630459 5.961329 5.385213 7.645657 38 H 3.705614 5.723551 5.158625 5.645204 3.174787 39 H 4.725279 7.342172 3.377251 7.482249 4.343364 40 H 5.098477 8.544137 2.165047 10.014386 6.399774 41 H 5.823985 9.489338 2.146608 9.898513 5.621762 42 H 1.080756 7.005834 5.207022 8.215613 3.156844 43 H 7.684401 1.079839 9.868440 2.952490 8.541119 44 H 3.142669 8.543820 6.312705 8.506346 1.081126 45 H 9.044428 2.739168 11.398094 2.167362 9.464719 46 H 7.355915 4.052179 8.908177 2.149809 7.012048 47 H 10.756771 5.081670 13.250625 3.414228 10.792868 48 H 9.401398 5.912174 11.199393 3.414594 8.738118 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831302 6.158581 8.101231 7.540696 8.419296 33 H 5.748478 4.955029 6.845141 6.191570 7.043424 34 H 7.105762 6.517321 8.320302 7.822359 8.644697 35 H 6.274522 4.732306 7.219803 5.922358 7.075728 36 H 7.724105 6.403929 8.788621 7.649004 8.763134 37 H 6.545851 5.588501 7.650714 6.845977 7.788868 38 H 6.976196 5.284902 7.825301 6.356785 7.562080 39 H 8.873773 7.083562 9.761691 8.160692 9.451008 40 H 11.185445 10.275712 12.424297 11.608915 12.626331 41 H 11.282035 9.554944 12.219790 10.638457 11.933706 42 H 9.200108 8.519039 10.305960 9.700972 10.541339 43 H 2.926828 4.330353 4.266014 5.333069 5.313737 44 H 9.627639 8.138466 10.322354 8.943327 10.013864 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878562 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360231 3.261289 0.000000 34 H 10.004846 2.627893 1.778622 0.000000 35 H 8.321066 3.063828 4.280474 4.770095 0.000000 36 H 10.046851 2.501898 4.734406 4.553633 1.775594 37 H 9.103462 2.479984 4.867472 4.902671 1.773904 38 H 8.727061 4.050847 2.614621 3.474773 3.505338 39 H 10.601280 4.328444 4.554870 4.594173 3.571134 40 H 13.986247 4.506061 6.160590 4.657541 6.465950 41 H 13.081727 5.815111 6.625921 6.127891 5.585111 42 H 11.807033 4.952248 3.590984 2.557400 6.882580 43 H 6.651467 5.161604 4.726988 5.455462 5.940455 44 H 10.980855 7.016897 4.779593 5.204778 7.178612 45 H 4.589836 6.865259 5.949604 7.126944 6.738456 46 H 4.605448 5.591468 4.473863 6.014539 3.875145 47 H 2.681001 8.979102 7.730175 9.157801 8.238957 48 H 2.681835 8.067395 6.681180 8.342850 6.136888 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011372 4.837635 0.000000 39 H 3.188712 4.731881 2.441006 0.000000 40 H 4.965881 6.162579 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468536 7.228918 4.533690 5.383242 4.731130 43 H 6.825907 5.584484 6.724311 8.405207 9.385449 44 H 7.340230 8.396047 3.701842 4.740044 7.225437 45 H 8.033187 6.757074 7.503325 9.377397 11.222585 46 H 5.574950 4.975942 4.378456 6.068889 9.523833 47 H 9.773762 8.564622 8.853805 10.817858 13.325060 48 H 7.894777 7.258454 6.438891 8.133602 11.950428 41 42 43 44 45 41 H 0.000000 42 H 6.271371 0.000000 43 H 10.535917 7.681636 0.000000 44 H 5.907864 4.172553 9.360544 0.000000 45 H 11.718150 9.246236 2.263640 10.105956 0.000000 46 H 8.539466 7.974172 4.802554 7.399664 4.301879 47 H 13.269394 11.114732 4.714019 11.244613 2.454478 48 H 10.582767 10.102246 6.354468 8.905837 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480097 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2288351097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2594 160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1649 1449. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 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 0.000000500 -0.000002244 -0.000001579 2 9 0.000000323 -0.000002013 -0.000000503 3 9 -0.000000087 0.000000386 -0.000000090 4 8 -0.000000193 0.000001044 0.000000440 5 7 -0.000000268 -0.000000812 0.000002216 6 7 0.000000137 -0.000000077 -0.000000980 7 7 -0.000000352 0.000000159 0.000002755 8 7 -0.000000429 -0.000001139 0.000004023 9 7 -0.000000340 0.000002515 -0.000000041 10 6 -0.000000058 -0.000000050 0.000000044 11 6 0.000000226 -0.000000384 -0.000001245 12 6 0.000000024 -0.000001110 0.000000976 13 6 -0.000000048 0.000000049 0.000000002 14 6 0.000000183 0.000000742 -0.000002113 15 6 0.000000305 -0.000000692 -0.000001279 16 6 0.000000272 -0.000000897 -0.000000254 17 6 -0.000000168 0.000001151 0.000000313 18 6 0.000000276 -0.000000622 -0.000001163 19 6 0.000000117 -0.000000848 -0.000000260 20 6 -0.000000135 0.000001305 0.000000210 21 6 -0.000000167 -0.000001616 0.000002890 22 6 0.000000450 -0.000001818 -0.000001471 23 6 -0.000000040 0.000000280 -0.000000048 24 6 0.000000113 0.000000026 -0.000000920 25 6 -0.000000460 -0.000000045 0.000003756 26 6 0.000000109 -0.000000535 -0.000001066 27 6 -0.000000114 0.000001196 -0.000000445 28 6 0.000000090 0.000000095 -0.000000756 29 6 -0.000000304 0.000001857 -0.000000318 30 6 -0.000000119 0.000001337 -0.000000509 31 6 -0.000000124 0.000002025 -0.000000272 32 1 0.000000359 -0.000001122 -0.000001543 33 1 0.000000008 -0.000001089 0.000001047 34 1 0.000000170 -0.000001964 0.000000686 35 1 0.000000038 0.000001499 -0.000001814 36 1 0.000000169 0.000000992 -0.000002135 37 1 0.000000345 0.000000485 -0.000003022 38 1 -0.000000326 0.000001062 0.000001307 39 1 -0.000000339 0.000001917 0.000000487 40 1 0.000000278 -0.000001618 -0.000000490 41 1 -0.000000354 0.000002142 0.000000420 42 1 -0.000000006 -0.000002475 0.000002572 43 1 0.000000551 -0.000002497 -0.000001582 44 1 -0.000000705 0.000000696 0.000004487 45 1 0.000000390 -0.000001424 -0.000001395 46 1 -0.000000144 0.000001632 -0.000000376 47 1 0.000000213 -0.000000292 -0.000000966 48 1 -0.000000365 0.000002790 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004487 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000024 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= -5.82D-11 DEPred=-3.60D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00239 0.00344 0.00449 0.00500 Eigenvalues --- 0.00730 0.00961 0.01302 0.01364 0.01472 Eigenvalues --- 0.01743 0.01785 0.01866 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02107 0.02116 0.02129 Eigenvalues --- 0.02131 0.02144 0.02162 0.02168 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02250 0.02385 Eigenvalues --- 0.02444 0.02480 0.02891 0.03769 0.04184 Eigenvalues --- 0.04764 0.04905 0.05359 0.05503 0.05516 Eigenvalues --- 0.05622 0.05825 0.05889 0.06513 0.07159 Eigenvalues --- 0.07954 0.08242 0.08427 0.09427 0.12505 Eigenvalues --- 0.14542 0.15334 0.15421 0.15977 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16030 0.16090 0.16113 0.16189 0.17281 Eigenvalues --- 0.18056 0.18962 0.19608 0.20367 0.21954 Eigenvalues --- 0.22373 0.22703 0.23027 0.23896 0.23993 Eigenvalues --- 0.24098 0.24293 0.24826 0.24979 0.24999 Eigenvalues --- 0.25191 0.25426 0.25761 0.26028 0.26326 Eigenvalues --- 0.26767 0.27757 0.28436 0.29105 0.30240 Eigenvalues --- 0.30965 0.31647 0.32575 0.34253 0.34428 Eigenvalues --- 0.34541 0.34633 0.34681 0.34816 0.35088 Eigenvalues --- 0.35266 0.35430 0.35448 0.35532 0.35545 Eigenvalues --- 0.35615 0.35658 0.35706 0.35908 0.36099 Eigenvalues --- 0.36131 0.40722 0.41178 0.41208 0.41748 Eigenvalues --- 0.42127 0.42639 0.43963 0.44306 0.45071 Eigenvalues --- 0.45575 0.46130 0.46462 0.46882 0.47127 Eigenvalues --- 0.47300 0.47997 0.48337 0.49341 0.50678 Eigenvalues --- 0.51351 0.53140 0.53776 0.54954 0.59437 Eigenvalues --- 0.62317 0.62976 1.25623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.69420257D-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: 0.78440 0.21560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 -0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 -0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 -0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 -0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 0.00000 -0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 -0.00000 -0.00000 0.00000 -0.00000 2.50810 R14 2.56784 0.00000 -0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 -0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 -0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 -0.00000 0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 -0.00000 0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 -0.00000 -0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 -0.00000 0.00000 0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 -0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62617 0.00000 0.00000 -0.00000 0.00000 2.62617 R35 2.04655 0.00000 0.00000 -0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04233 -0.00000 -0.00000 0.00000 -0.00000 2.04233 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 -0.00000 0.00000 0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 0.00000 -0.00000 0.00000 0.00000 2.62424 R46 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 -0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 -0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 -0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 -0.00000 -0.00000 0.00000 -0.00000 1.87702 A3 2.10072 0.00000 0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 0.00000 -0.00000 0.00000 0.00000 1.90627 A5 2.27600 -0.00000 -0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 -0.00000 -0.00000 -0.00000 -0.00000 1.79236 A8 1.79263 -0.00000 -0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 0.00000 0.00000 0.00000 0.00000 1.87044 A10 1.90416 0.00000 -0.00000 0.00000 -0.00000 1.90416 A11 1.93099 -0.00000 -0.00000 0.00000 0.00000 1.93099 A12 1.91943 -0.00000 -0.00000 -0.00000 -0.00000 1.91943 A13 1.90944 0.00000 -0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 0.00000 0.00000 -0.00000 0.00000 1.92852 A15 1.94452 0.00000 0.00000 0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 -0.00000 0.00000 1.97877 A17 1.85209 -0.00000 -0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 0.00000 0.00000 -0.00000 0.00000 1.91794 A19 1.89665 -0.00000 -0.00000 0.00000 0.00000 1.89665 A20 1.86957 0.00000 -0.00000 0.00000 0.00000 1.86957 A21 1.95469 0.00000 0.00000 -0.00000 -0.00000 1.95469 A22 1.88973 -0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 -0.00000 0.00000 -0.00000 1.89568 A25 1.94201 -0.00000 0.00000 -0.00000 0.00000 1.94201 A26 1.90720 0.00000 -0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 -0.00000 -0.00000 0.00000 0.00000 2.14637 A28 2.10926 -0.00000 -0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 -0.00000 0.00000 -0.00000 0.00000 1.92673 A31 1.93237 -0.00000 -0.00000 0.00000 0.00000 1.93237 A32 1.91837 0.00000 -0.00000 0.00000 -0.00000 1.91837 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 -0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 -0.00000 0.00000 -0.00000 0.00000 1.88996 A36 1.97861 0.00000 -0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 0.00000 0.00000 -0.00000 -0.00000 2.19722 A39 2.08116 0.00000 -0.00000 -0.00000 -0.00000 2.08116 A40 2.04043 -0.00000 0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 0.00000 -0.00000 0.00000 0.00000 2.16160 A42 2.13325 0.00000 0.00000 -0.00000 0.00000 2.13325 A43 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 -0.00000 -0.00000 -0.00000 -0.00000 2.09180 A45 1.99830 -0.00000 -0.00000 0.00000 0.00000 1.99830 A46 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 A47 2.20867 -0.00000 0.00000 -0.00000 -0.00000 2.20867 A48 2.04661 -0.00000 0.00000 -0.00000 0.00000 2.04661 A49 2.11190 0.00000 0.00000 -0.00000 0.00000 2.11190 A50 2.12468 0.00000 -0.00000 0.00000 -0.00000 2.12468 A51 2.06786 0.00000 -0.00000 0.00000 0.00000 2.06786 A52 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A55 2.14374 0.00000 -0.00000 0.00000 0.00000 2.14374 A56 2.20966 -0.00000 0.00000 0.00000 0.00000 2.20966 A57 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A58 2.10459 -0.00000 -0.00000 -0.00000 -0.00000 2.10459 A59 2.25134 -0.00000 0.00000 -0.00000 0.00000 2.25134 A60 2.06892 0.00000 -0.00000 0.00000 0.00000 2.06892 A61 2.08476 0.00000 0.00000 -0.00000 0.00000 2.08476 A62 2.12950 -0.00000 -0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A64 2.08811 -0.00000 -0.00000 -0.00000 -0.00000 2.08811 A65 2.06964 0.00000 -0.00000 0.00000 -0.00000 2.06964 A66 2.00372 -0.00000 0.00000 0.00000 0.00000 2.00372 A67 2.12303 0.00000 -0.00000 0.00000 0.00000 2.12304 A68 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10039 0.00000 0.00000 -0.00000 0.00000 2.10039 A71 2.07156 -0.00000 -0.00000 0.00000 -0.00000 2.07156 A72 2.11087 0.00000 0.00000 -0.00000 0.00000 2.11087 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.209333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788640 2.573315 2 9 0 -3.574812 -1.117928 1.751756 3 9 0 -7.052549 -1.122856 -1.405406 4 8 0 -0.882032 0.262066 -1.288567 5 7 0 -2.111501 2.063634 0.702104 6 7 0 1.548882 -1.025123 0.243729 7 7 0 -1.791314 2.766981 -0.420119 8 7 0 -3.438895 3.816353 0.722303 9 7 0 8.657589 1.019049 -1.649282 10 6 0 -1.570866 -0.221840 -0.151417 11 6 0 -0.894436 -1.581161 0.257368 12 6 0 -1.432237 0.809479 1.004710 13 6 0 -3.057711 -0.467871 -0.480330 14 6 0 -0.816474 -2.551468 -0.935767 15 6 0 0.477238 -1.408290 0.870460 16 6 0 -3.986464 -0.899731 0.471612 17 6 0 -3.548648 -0.270446 -1.777058 18 6 0 2.662381 -0.996690 1.066521 19 6 0 -5.327288 -1.127109 0.195720 20 6 0 -4.886924 -0.485076 -2.106415 21 6 0 -3.094682 2.706112 1.362942 22 6 0 2.421631 -1.379293 2.364915 23 6 0 -5.754506 -0.909977 -1.108743 24 6 0 3.956494 -0.572111 0.501939 25 6 0 -2.618358 3.803197 -0.360746 26 6 0 5.141208 -0.601613 1.260330 27 6 0 4.020740 -0.122739 -0.829256 28 6 0 6.349477 -0.193840 0.713210 29 6 0 5.224568 0.286951 -1.387291 30 6 0 6.400548 0.255133 -0.618695 31 6 0 7.645245 0.676356 -1.187528 32 1 0 -1.536838 -2.021099 1.024840 33 1 0 -0.372160 1.022279 1.156664 34 1 0 -1.858022 0.424819 1.930456 35 1 0 -0.164092 -2.148534 -1.711283 36 1 0 -1.808306 -2.720570 -1.361901 37 1 0 -0.415542 -3.514103 -0.607322 38 1 0 -1.063163 1.220985 -1.357152 39 1 0 -2.850964 0.053152 -2.539706 40 1 0 -6.007479 -1.459897 0.969963 41 1 0 -5.254770 -0.328860 -3.113860 42 1 0 -3.515330 2.339358 2.288458 43 1 0 3.110586 -1.440116 3.194188 44 1 0 -2.621738 4.570516 -1.122353 45 1 0 5.125885 -0.950339 2.287135 46 1 0 3.111287 -0.098646 -1.417211 47 1 0 7.255669 -0.222258 1.308167 48 1 0 5.261010 0.632620 -2.414619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461951 0.000000 3 F 8.791921 4.697058 0.000000 4 O 4.670478 4.289407 6.325105 0.000000 5 N 5.155844 3.655870 6.245740 2.952966 0.000000 6 N 2.575545 5.341816 8.758642 3.148671 4.811333 7 N 6.018286 4.794833 6.616813 2.802783 1.362572 8 N 7.243391 5.042358 6.479308 4.818101 2.198728 9 N 9.386002 12.874990 15.857354 9.576403 11.072194 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853309 3.103578 6.395093 2.405733 3.868277 12 C 3.743449 2.977181 6.413306 2.421054 1.458037 13 C 5.063443 2.381633 4.152530 2.433030 2.949911 14 C 3.921543 4.109288 6.414837 2.836325 5.065460 15 C 1.767461 4.156934 7.871387 3.049442 4.334070 16 C 5.265855 1.362291 3.601924 3.753066 3.514277 17 C 6.307831 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275892 10.025279 4.437766 5.682282 19 C 6.567850 2.343609 2.353752 4.888069 4.558349 20 C 7.448393 4.124030 2.363918 4.155269 4.699646 21 C 6.043234 3.873627 6.163559 4.230801 1.347638 22 C 1.724666 6.033375 10.200058 5.191934 5.930259 23 C 7.533841 3.602327 1.348423 5.014681 5.039147 24 C 3.999105 7.653792 11.186614 5.226193 6.618745 25 C 7.161402 5.440123 6.709647 4.051578 2.100627 26 C 4.725931 8.745118 12.492620 6.597138 7.747061 27 C 4.998996 8.083590 11.133279 4.939252 6.688024 28 C 6.103597 10.021179 13.600217 7.517292 8.756967 29 C 6.319292 9.447561 12.357811 6.107449 7.831991 30 C 6.796327 10.344668 13.546350 7.313327 8.801714 31 C 8.224167 11.736632 14.809112 8.537932 10.034408 32 H 2.779187 2.344667 6.093932 3.315639 4.137564 33 H 3.344888 3.897640 7.469498 2.610947 2.077584 34 H 3.487526 2.315032 6.364463 3.367663 2.063690 35 H 4.397714 4.968682 6.971113 2.550514 5.230602 36 H 4.790284 3.922227 5.482397 3.124017 5.219258 37 H 3.804449 4.613880 7.099639 3.865379 5.975117 38 H 5.275192 4.630789 6.431848 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342155 3.885637 40 H 6.961866 2.577986 2.616897 5.859721 5.259816 41 H 8.404968 5.207600 2.604084 4.775116 5.492335 42 H 5.949255 3.499202 6.176041 4.903519 2.136183 43 H 2.456762 6.846821 11.160028 6.239672 6.764388 44 H 8.094936 6.444163 7.219881 4.649402 3.142203 45 H 4.455564 8.718764 12.727093 7.095818 7.998507 46 H 4.930761 7.468950 10.215318 4.011640 6.036925 47 H 6.801284 10.876503 14.591081 8.555686 9.661081 48 H 7.141970 9.924458 12.478940 6.256378 8.131155 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967556 2.262925 0.000000 9 N 7.635172 10.665162 12.640184 0.000000 10 C 3.245648 3.008962 4.534305 10.411758 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435142 1.555464 13 C 4.696327 3.474428 4.466117 11.866998 1.542537 14 C 3.052187 5.431584 7.083462 10.149658 2.571280 15 C 1.299242 4.923902 6.531075 8.897147 2.578105 16 C 5.541454 4.365621 4.754380 12.963487 2.585114 17 C 5.535154 3.762375 4.791741 12.274826 2.560604 18 C 1.384802 6.017534 7.778781 6.883409 4.472600 19 C 6.877094 5.295876 5.318001 14.268385 3.879525 20 C 6.872731 4.796068 5.347965 13.635439 3.858439 21 C 6.061141 2.209475 1.327229 12.248900 3.631556 22 C 2.320896 6.534287 8.002417 7.794420 4.859183 23 C 7.428453 5.449873 5.572520 14.550663 4.346590 24 C 2.463430 6.710963 8.602264 5.409236 5.576852 25 C 6.406556 1.327129 1.358841 11.685837 4.164371 26 C 3.757346 7.888675 9.665716 4.843276 6.869439 27 C 2.841773 6.503679 8.577291 4.845255 5.633413 28 C 4.894605 8.736325 10.577994 3.518501 7.967446 29 C 4.229945 7.503904 9.589716 3.519977 6.925618 30 C 5.091316 8.570614 10.549654 2.596133 7.999332 31 C 6.489158 9.695786 11.677550 1.164258 9.317564 32 H 3.335231 5.007831 6.146966 10.969037 2.149900 33 H 2.952237 2.746676 4.171377 9.455671 2.166980 34 H 4.068707 3.318942 3.932086 11.124105 2.198823 35 H 2.831679 5.336408 7.226794 9.373339 2.850324 36 H 4.089413 5.567806 7.052240 11.117657 2.786629 37 H 3.283027 6.432714 8.040158 10.195923 3.518752 38 H 3.798763 1.948932 4.087073 9.727237 1.947641 39 H 5.316845 3.602829 5.014783 11.583290 2.723637 40 H 7.603620 6.129835 5.873481 15.101982 4.740655 41 H 7.618915 5.369916 5.932650 14.054024 4.728495 42 H 6.414584 3.239055 2.154112 12.861919 4.036540 43 H 3.363978 7.402128 8.754221 7.763758 5.881604 44 H 7.111359 2.106056 2.153894 11.836967 5.001372 45 H 4.120201 8.306343 9.926002 5.643297 7.164058 46 H 2.461339 5.765545 7.925252 5.662558 4.851801 47 H 5.860464 9.683513 11.446716 3.500390 8.946402 48 H 4.857451 7.633400 9.780837 3.503115 7.247532 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512367 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510249 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475708 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863796 5.850372 20 C 4.767476 4.825954 2.447544 4.712639 6.203897 21 C 4.944096 2.547404 3.670584 6.173851 5.470781 22 C 3.934312 4.636074 6.240937 4.770096 2.452530 23 C 5.092840 5.109327 2.804116 5.206590 6.557453 24 C 4.960798 5.585696 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630174 6.185320 26 C 6.196325 6.728053 8.382723 6.642194 4.749247 27 C 5.240868 5.828157 7.095444 5.413751 4.134982 28 C 7.389636 7.851541 9.486559 7.721941 5.998567 29 C 6.605828 7.092797 8.365912 6.689894 5.523444 30 C 7.573392 8.018433 9.486862 7.750029 6.330100 31 C 8.950433 9.339395 10.787152 9.059962 7.743474 32 H 1.093270 2.832582 2.644070 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836907 4.261261 3.152351 35 H 2.175063 4.211253 3.565516 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803923 3.774676 39 H 3.784522 3.892005 2.134301 3.673666 4.984173 40 H 5.163885 5.107261 3.433453 5.636477 6.485686 41 H 5.652074 5.733253 3.432473 5.420568 7.063702 42 H 5.134674 2.885795 3.969400 6.449777 5.656516 43 H 4.968401 5.521932 7.245359 5.806326 3.512157 44 H 6.536844 4.481596 5.097804 7.349588 7.022896 45 H 6.384525 6.910177 8.652334 6.947110 4.881251 46 H 4.587797 5.228193 6.250649 4.655688 3.726502 47 H 8.329166 8.754215 10.470188 8.695972 6.895316 48 H 7.066106 7.518155 8.611253 7.018635 6.151547 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676111 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204955 2.430216 0.000000 21 C 3.819928 4.350354 6.851451 4.586995 5.043040 22 C 6.699124 7.350491 1.374835 8.050761 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849330 1.474364 9.305396 9.220474 25 C 4.968105 4.412023 7.277514 5.652953 5.155874 26 C 9.166534 9.211351 2.517584 10.535604 10.578846 27 C 8.149312 7.629926 2.490562 9.457534 9.006048 28 C 10.362834 10.206869 3.789996 11.725426 11.588435 29 C 9.471370 8.799542 3.772762 10.763232 10.166388 30 C 10.507736 10.030182 4.287297 11.837061 11.409131 31 C 11.854681 11.249321 5.719157 13.170135 12.619372 32 H 2.750308 3.868177 4.322567 3.981729 4.836032 33 H 4.150496 4.513085 3.645929 5.486034 5.770867 34 H 2.900505 4.133675 4.816753 4.177750 5.128205 35 H 4.575486 3.871274 4.126971 5.598086 5.022785 36 H 3.379585 3.033851 5.371782 4.165157 3.876806 37 H 4.555274 4.658964 4.314247 5.519770 5.604957 38 H 4.048148 2.928878 4.967087 5.109572 4.253609 39 H 3.356394 1.083103 6.671134 3.873984 2.150015 40 H 2.155607 3.873857 8.682762 1.082987 3.416142 41 H 3.845789 2.168249 8.977910 3.405257 1.083817 42 H 3.743607 4.831212 7.126461 4.436117 5.401260 43 H 7.620535 8.392068 2.219117 8.960273 9.642026 44 H 5.858908 4.972194 7.981658 6.443620 5.626585 45 H 9.291587 9.603512 2.749709 10.661805 10.944227 46 H 7.388333 6.671862 2.678978 8.652678 8.037146 47 H 11.293553 11.236289 4.664379 12.664402 12.616299 48 H 9.807865 8.878743 4.639598 11.046383 10.213951 21 22 23 24 25 21 C 0.000000 22 C 6.937160 0.000000 23 C 5.124450 8.895829 0.000000 24 C 7.823500 2.545197 9.849465 0.000000 25 C 2.097994 7.725861 5.710423 7.944572 0.000000 26 C 8.875892 3.036608 11.154558 1.406974 9.068688 27 C 7.964757 3.786661 9.810875 1.406464 7.727231 28 C 9.900707 4.422827 12.261271 2.431890 9.876829 29 C 9.089887 4.971104 11.047638 2.432116 8.656170 30 C 10.004678 5.234984 12.220596 2.813104 9.695152 31 C 11.223673 6.643168 13.493553 4.244979 10.761145 32 H 4.988758 4.228143 4.855460 5.705233 6.083745 33 H 3.207798 3.877201 6.151043 4.659183 3.883484 34 H 2.656257 4.664655 5.118691 6.069854 4.152248 35 H 6.450334 4.888055 5.757587 4.935858 6.578030 36 H 6.207126 5.794873 4.349118 6.428273 6.649664 37 H 7.053425 4.630460 5.961328 5.385209 7.645657 38 H 3.705615 5.723550 5.158624 5.645208 3.174787 39 H 4.725278 7.342171 3.377251 7.482249 4.343364 40 H 5.098476 8.544138 2.165047 10.014388 6.399773 41 H 5.823984 9.489337 2.146608 9.898513 5.621761 42 H 1.080756 7.005834 5.207020 8.215622 3.156844 43 H 7.684401 1.079839 9.868440 2.952490 8.541118 44 H 3.142669 8.543818 6.312703 8.506355 1.081126 45 H 9.044417 2.739167 11.398093 2.167362 9.464707 46 H 7.355948 4.052179 8.908181 2.149809 7.012085 47 H 10.756770 5.081669 13.250624 3.414228 10.792867 48 H 9.401432 5.912175 11.199397 3.414594 8.738157 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831302 6.158580 8.101231 7.540695 8.419296 33 H 5.748478 4.955049 6.845144 6.191590 7.043436 34 H 7.105762 6.517336 8.320304 7.822374 8.644707 35 H 6.274524 4.732297 7.219804 5.922349 7.075724 36 H 7.724107 6.403921 8.788622 7.648997 8.763130 37 H 6.545853 5.588488 7.650714 6.845963 7.788861 38 H 6.976195 5.284916 7.825303 6.356799 7.562088 39 H 8.873771 7.083565 9.761690 8.160696 9.451009 40 H 11.185445 10.275717 12.424298 11.608920 12.626334 41 H 11.282034 9.554945 12.219789 10.638459 11.933706 42 H 9.200109 8.519061 10.305965 9.700996 10.541355 43 H 2.926827 4.330354 4.266013 5.333070 5.313737 44 H 9.627639 8.138492 10.322358 8.943358 10.013883 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878562 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822498 0.000000 33 H 8.360244 3.261288 0.000000 34 H 10.004858 2.627891 1.778622 0.000000 35 H 8.321061 3.063828 4.280475 4.770095 0.000000 36 H 10.046847 2.501897 4.734407 4.553632 1.775594 37 H 9.103453 2.479984 4.867472 4.902670 1.773903 38 H 8.727070 4.050847 2.614621 3.474774 3.505339 39 H 10.601282 4.328445 4.554869 4.594173 3.571133 40 H 13.986251 4.506062 6.160591 4.657542 6.465948 41 H 13.081728 5.815112 6.625921 6.127892 5.585109 42 H 11.807052 4.952246 3.590984 2.557400 6.882579 43 H 6.651468 5.161604 4.726987 5.455462 5.940456 44 H 10.980877 7.016896 4.779593 5.204778 7.178614 45 H 4.589836 6.865260 5.949595 7.126937 6.738462 46 H 4.605448 5.591467 4.473892 6.014559 3.875129 47 H 2.681002 8.979102 7.730174 9.157800 8.238960 48 H 2.681836 8.067394 6.681205 8.342870 6.136875 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837636 0.000000 39 H 3.188714 4.731881 2.441005 0.000000 40 H 4.965878 6.162577 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801834 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383241 4.731128 43 H 6.825907 5.584485 6.724309 8.405205 9.385450 44 H 7.340231 8.396047 3.701843 4.740043 7.225435 45 H 8.033193 6.757083 7.503319 9.377394 11.222584 46 H 5.574939 4.975920 4.378478 6.068895 9.523839 47 H 9.773764 8.564625 8.853803 10.817856 13.325060 48 H 7.894766 7.258435 6.438911 8.133607 11.950434 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535916 7.681636 0.000000 44 H 5.907862 4.172553 9.360543 0.000000 45 H 11.718148 9.246226 2.263638 10.105944 0.000000 46 H 8.539469 7.974202 4.802555 7.399702 4.301879 47 H 13.269392 11.114731 4.714018 11.244611 2.454477 48 H 10.582770 10.102278 6.354469 8.905879 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480097 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691963 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286165916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2324 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2091 120. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000002235 -0.000001518 2 9 0.000000349 -0.000002026 -0.000000447 3 9 -0.000000016 0.000000396 -0.000000082 4 8 -0.000000183 0.000001020 0.000000416 5 7 -0.000000076 -0.000000907 0.000002106 6 7 0.000000100 -0.000000084 -0.000000927 7 7 -0.000000496 0.000000147 0.000002881 8 7 -0.000000439 -0.000000951 0.000003866 9 7 -0.000000410 0.000002497 -0.000000003 10 6 0.000000001 -0.000000064 0.000000137 11 6 0.000000170 -0.000000349 -0.000001249 12 6 -0.000000012 -0.000001063 0.000000963 13 6 0.000000059 0.000000053 0.000000100 14 6 0.000000193 0.000000749 -0.000002108 15 6 0.000000390 -0.000000688 -0.000001393 16 6 0.000000058 -0.000000933 -0.000000264 17 6 -0.000000251 0.000001158 0.000000178 18 6 0.000000139 -0.000000646 -0.000001192 19 6 0.000000099 -0.000000820 -0.000000398 20 6 -0.000000281 0.000001262 0.000000263 21 6 -0.000000119 -0.000001707 0.000002880 22 6 0.000000462 -0.000001852 -0.000001428 23 6 0.000000051 0.000000285 0.000000053 24 6 0.000000139 0.000000002 -0.000000849 25 6 -0.000000451 -0.000000048 0.000003774 26 6 0.000000316 -0.000000494 -0.000001094 27 6 -0.000000138 0.000001236 -0.000000551 28 6 0.000000056 0.000000100 -0.000000842 29 6 -0.000000205 0.000001882 -0.000000307 30 6 -0.000000151 0.000001285 -0.000000351 31 6 -0.000000082 0.000002043 -0.000000320 32 1 0.000000360 -0.000001136 -0.000001537 33 1 -0.000000004 -0.000001091 0.000001049 34 1 0.000000168 -0.000001977 0.000000697 35 1 0.000000051 0.000001505 -0.000001826 36 1 0.000000149 0.000000989 -0.000002142 37 1 0.000000348 0.000000482 -0.000003020 38 1 -0.000000315 0.000001095 0.000001307 39 1 -0.000000295 0.000001925 0.000000459 40 1 0.000000316 -0.000001604 -0.000000507 41 1 -0.000000332 0.000002146 0.000000421 42 1 -0.000000046 -0.000002493 0.000002648 43 1 0.000000556 -0.000002486 -0.000001581 44 1 -0.000000716 0.000000685 0.000004511 45 1 0.000000373 -0.000001450 -0.000001386 46 1 -0.000000172 0.000001652 -0.000000379 47 1 0.000000163 -0.000000309 -0.000001003 48 1 -0.000000380 0.000002817 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004511 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000028 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= 2.73D-11 DEPred=-3.21D-12 R=-8.50D+00 Trust test=-8.50D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00089 0.00240 0.00317 0.00468 0.00504 Eigenvalues --- 0.00725 0.00962 0.01301 0.01360 0.01472 Eigenvalues --- 0.01742 0.01774 0.01866 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02106 0.02117 0.02129 Eigenvalues --- 0.02131 0.02145 0.02162 0.02168 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02250 0.02385 Eigenvalues --- 0.02444 0.02484 0.02891 0.03772 0.04159 Eigenvalues --- 0.04748 0.04893 0.05344 0.05497 0.05516 Eigenvalues --- 0.05622 0.05833 0.05890 0.06513 0.07163 Eigenvalues --- 0.07972 0.08240 0.08380 0.09428 0.12488 Eigenvalues --- 0.14521 0.15317 0.15420 0.15978 0.16000 Eigenvalues --- 0.16002 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16035 0.16088 0.16111 0.16186 0.17273 Eigenvalues --- 0.18045 0.18981 0.19601 0.20476 0.21954 Eigenvalues --- 0.22369 0.22701 0.22954 0.23906 0.23942 Eigenvalues --- 0.24088 0.24295 0.24827 0.24972 0.24998 Eigenvalues --- 0.25188 0.25427 0.25764 0.26027 0.26310 Eigenvalues --- 0.26782 0.27790 0.28420 0.29122 0.30256 Eigenvalues --- 0.30961 0.31678 0.32738 0.34259 0.34426 Eigenvalues --- 0.34541 0.34643 0.34680 0.34823 0.35091 Eigenvalues --- 0.35238 0.35431 0.35446 0.35518 0.35533 Eigenvalues --- 0.35612 0.35659 0.35702 0.35913 0.36103 Eigenvalues --- 0.36153 0.40760 0.41130 0.41173 0.41752 Eigenvalues --- 0.42167 0.42692 0.43966 0.44274 0.45021 Eigenvalues --- 0.45581 0.46130 0.46457 0.46885 0.47128 Eigenvalues --- 0.47249 0.47973 0.48274 0.49317 0.50425 Eigenvalues --- 0.51325 0.53128 0.53704 0.54969 0.59491 Eigenvalues --- 0.62411 0.63149 1.25662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.75236992D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.93814356D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 -0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62617 -0.00000 0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R42 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 -0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 -0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 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-0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.642944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759263 -1.788628 2.573327 2 9 0 -3.574816 -1.117917 1.751761 3 9 0 -7.052546 -1.122866 -1.405409 4 8 0 -0.882029 0.262058 -1.288565 5 7 0 -2.111501 2.063637 0.702092 6 7 0 1.548881 -1.025124 0.243735 7 7 0 -1.791312 2.766977 -0.420134 8 7 0 -3.438894 3.816358 0.722278 9 7 0 8.657584 1.019061 -1.649282 10 6 0 -1.570866 -0.221842 -0.151414 11 6 0 -0.894437 -1.581160 0.257379 12 6 0 -1.432238 0.809485 1.004707 13 6 0 -3.057710 -0.467874 -0.480328 14 6 0 -0.816474 -2.551474 -0.935750 15 6 0 0.477237 -1.408286 0.870469 16 6 0 -3.986466 -0.899728 0.471614 17 6 0 -3.548644 -0.270458 -1.777059 18 6 0 2.662381 -0.996689 1.066526 19 6 0 -5.327289 -1.127108 0.195721 20 6 0 -4.886920 -0.485091 -2.106417 21 6 0 -3.094683 2.706120 1.362924 22 6 0 2.421633 -1.379284 2.364922 23 6 0 -5.754503 -0.909985 -1.108744 24 6 0 3.956494 -0.572111 0.501940 25 6 0 -2.618355 3.803194 -0.360770 26 6 0 5.141221 -0.601678 1.260309 27 6 0 4.020725 -0.122675 -0.829233 28 6 0 6.349488 -0.193902 0.713189 29 6 0 5.224553 0.287019 -1.387269 30 6 0 6.400545 0.255138 -0.618695 31 6 0 7.645240 0.676365 -1.187528 32 1 0 -1.536839 -2.021094 1.024854 33 1 0 -0.372161 1.022284 1.156662 34 1 0 -1.858024 0.424830 1.930455 35 1 0 -0.164093 -2.148545 -1.711269 36 1 0 -1.808307 -2.720579 -1.361883 37 1 0 -0.415542 -3.514107 -0.607300 38 1 0 -1.063161 1.220977 -1.357157 39 1 0 -2.850959 0.053135 -2.539708 40 1 0 -6.007481 -1.459892 0.969965 41 1 0 -5.254764 -0.328881 -3.113864 42 1 0 -3.515332 2.339372 2.288442 43 1 0 3.110589 -1.440099 3.194195 44 1 0 -2.621734 4.570509 -1.122380 45 1 0 5.125908 -0.950462 2.287094 46 1 0 3.111263 -0.098534 -1.417171 47 1 0 7.255690 -0.222371 1.308127 48 1 0 5.260983 0.632740 -2.414580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461957 0.000000 3 F 8.791924 4.697057 0.000000 4 O 4.670478 4.289407 6.325104 0.000000 5 N 5.155846 3.655870 6.245742 2.952966 0.000000 6 N 2.575545 5.341819 8.758640 3.148667 4.811334 7 N 6.018287 4.794833 6.616814 2.802782 1.362571 8 N 7.243394 5.042358 6.479311 4.818101 2.198729 9 N 9.386001 12.874990 15.857349 9.576397 11.072185 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103580 6.395093 2.405733 3.868277 12 C 3.743452 2.977181 6.413307 2.421054 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921543 4.109288 6.414834 2.836325 5.065459 15 C 1.767462 4.156938 7.871387 3.049440 4.334071 16 C 5.265859 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695886 18 C 2.553327 6.275897 10.025278 4.437763 5.682285 19 C 6.567855 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699648 21 C 6.043238 3.873626 6.163561 4.230800 1.347638 22 C 1.724666 6.033381 10.200060 5.191932 5.930263 23 C 7.533844 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653796 11.186612 5.226189 6.618746 25 C 7.161404 5.440123 6.709649 4.051577 2.100627 26 C 4.725931 8.745132 12.492623 6.597146 7.747095 27 C 4.998995 8.083581 11.133270 4.939231 6.687983 28 C 6.103596 10.021191 13.600219 7.517298 8.756995 29 C 6.319291 9.447552 12.357802 6.107431 7.831953 30 C 6.796327 10.344669 13.546346 7.313321 8.801709 31 C 8.224166 11.736632 14.809107 8.537927 10.034401 32 H 2.779189 2.344669 6.093933 3.315639 4.137564 33 H 3.344889 3.897641 7.469499 2.610947 2.077584 34 H 3.487531 2.315032 6.364465 3.367663 2.063690 35 H 4.397713 4.968682 6.971108 2.550513 5.230601 36 H 4.790284 3.922226 5.482393 3.124018 5.219258 37 H 3.804449 4.613882 7.099636 3.865379 5.975116 38 H 5.275192 4.630789 6.431848 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885638 40 H 6.961872 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492337 42 H 5.949261 3.499201 6.176043 4.903519 2.136183 43 H 2.456763 6.846828 11.160031 6.239669 6.764389 44 H 8.094937 6.444163 7.219884 4.649401 3.142203 45 H 4.455564 8.718786 12.727100 7.095834 7.998570 46 H 4.930760 7.468931 10.215303 4.011602 6.036847 47 H 6.801284 10.876520 14.591087 8.555698 9.661128 48 H 7.141969 9.924442 12.478926 6.256351 8.131091 6 7 8 9 10 6 N 0.000000 7 N 5.096827 0.000000 8 N 6.967556 2.262925 0.000000 9 N 7.635172 10.665151 12.640172 0.000000 10 C 3.245647 3.008961 4.534305 10.411755 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572392 12 C 3.582169 2.447629 3.625978 10.435137 1.555464 13 C 4.696326 3.474428 4.466117 11.866993 1.542537 14 C 3.052186 5.431583 7.083461 10.149661 2.571280 15 C 1.299242 4.923901 6.531076 8.897147 2.578105 16 C 5.541454 4.365621 4.754380 12.963485 2.585114 17 C 5.535151 3.762376 4.791742 12.274819 2.560604 18 C 1.384802 6.017535 7.778784 6.883408 4.472600 19 C 6.877093 5.295877 5.318003 14.268382 3.879526 20 C 6.872728 4.796070 5.347967 13.635433 3.858439 21 C 6.061142 2.209475 1.327229 12.248891 3.631556 22 C 2.320896 6.534289 8.002422 7.794419 4.859184 23 C 7.428451 5.449874 5.572522 14.550658 4.346590 24 C 2.463430 6.710962 8.602265 5.409236 5.576851 25 C 6.406555 1.327129 1.358841 11.685823 4.164370 26 C 3.757344 7.888710 9.665758 4.843276 6.869450 27 C 2.841776 6.503632 8.577242 4.845255 5.633397 28 C 4.894604 8.736353 10.578029 3.518501 7.967455 29 C 4.229947 7.503859 9.589668 3.519977 6.925604 30 C 5.091317 8.570606 10.549647 2.596134 7.999329 31 C 6.489158 9.695776 11.677540 1.164258 9.317560 32 H 3.335231 5.007831 6.146967 10.969038 2.149900 33 H 2.952239 2.746676 4.171377 9.455666 2.166980 34 H 4.068709 3.318942 3.932086 11.124102 2.198823 35 H 2.831677 5.336406 7.226792 9.373342 2.850323 36 H 4.089412 5.567806 7.052240 11.117660 2.786630 37 H 3.283025 6.432713 8.040158 10.195928 3.518752 38 H 3.798761 1.948931 4.087072 9.727229 1.947641 39 H 5.316841 3.602830 5.014784 11.583282 2.723637 40 H 7.603620 6.129835 5.873483 15.101980 4.740655 41 H 7.618911 5.369918 5.932653 14.054015 4.728495 42 H 6.414586 3.239055 2.154112 12.861912 4.036540 43 H 3.363978 7.402128 8.754223 7.763755 5.881604 44 H 7.111357 2.106056 2.153894 11.836951 5.001372 45 H 4.120196 8.306406 9.926080 5.643298 7.164077 46 H 2.461344 5.765456 7.925161 5.662558 4.851771 47 H 5.860462 9.683561 11.446776 3.500390 8.946416 48 H 4.857454 7.633325 9.780755 3.503115 7.247510 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929612 3.899344 2.498599 0.000000 16 C 3.173466 3.119243 1.398313 3.841586 4.510251 17 C 3.591893 3.658370 1.400535 3.657265 4.950937 18 C 3.694223 4.475711 5.949105 4.304521 2.232197 19 C 4.456472 4.424508 2.458174 4.863794 5.850373 20 C 4.767476 4.825956 2.447544 4.712635 6.203896 21 C 4.944096 2.547404 3.670584 6.173851 5.470783 22 C 3.934312 4.636078 6.240939 4.770095 2.452530 23 C 5.092840 5.109328 2.804116 5.206587 6.557453 24 C 4.960798 5.585697 7.083415 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196322 6.728081 8.382731 6.642177 4.749245 27 C 5.240870 5.828127 7.095431 5.413771 4.134984 28 C 7.389634 7.851563 9.486565 7.721928 5.998566 29 C 6.605830 7.092770 8.365900 6.689912 5.523445 30 C 7.573392 8.018431 9.486859 7.750031 6.330100 31 C 8.950433 9.339392 10.787148 9.059964 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590571 34 H 2.784184 1.089157 2.836907 4.261261 3.152353 35 H 2.175063 4.211253 3.565513 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803922 3.774675 39 H 3.784521 3.892006 2.134301 3.673663 4.984171 40 H 5.163885 5.107262 3.433453 5.636476 6.485687 41 H 5.652073 5.733254 3.432473 5.420564 7.063700 42 H 5.134675 2.885795 3.969400 6.449777 5.656518 43 H 4.968401 5.521934 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022895 45 H 6.384519 6.910225 8.652348 6.947077 4.881247 46 H 4.587802 5.228135 6.250625 4.655728 3.726505 47 H 8.329163 8.754250 10.470199 8.695950 6.895315 48 H 7.066110 7.518110 8.611233 7.018665 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676113 6.869514 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204953 2.430216 0.000000 21 C 3.819928 4.350356 6.851455 4.586996 5.043042 22 C 6.699128 7.350491 1.374835 8.050765 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849327 1.474364 9.305397 9.220470 25 C 4.968105 4.412024 7.277516 5.652954 5.155876 26 C 9.166544 9.211355 2.517584 10.535611 10.578849 27 C 8.149302 7.629913 2.490562 9.457525 9.006036 28 C 10.362842 10.206871 3.789996 11.725432 11.588436 29 C 9.471361 8.799529 3.772762 10.763223 10.166376 30 C 10.507735 10.030176 4.287296 11.837059 11.409125 31 C 11.854679 11.249315 5.719156 13.170133 12.619365 32 H 2.750310 3.868178 4.322568 3.981731 4.836032 33 H 4.150496 4.513086 3.645933 5.486035 5.770867 34 H 2.900506 4.133677 4.816758 4.177752 5.128207 35 H 4.575484 3.871269 4.126969 5.598083 5.022780 36 H 3.379584 3.033849 5.371780 4.165154 3.876802 37 H 4.555275 4.658961 4.314244 5.519770 5.604954 38 H 4.048148 2.928878 4.967086 5.109571 4.253610 39 H 3.356394 1.083103 6.671130 3.873984 2.150015 40 H 2.155607 3.873857 8.682765 1.082987 3.416141 41 H 3.845789 2.168249 8.977907 3.405257 1.083817 42 H 3.743608 4.831213 7.126467 4.436119 5.401262 43 H 7.620540 8.392068 2.219116 8.960278 9.642026 44 H 5.858908 4.972195 7.981658 6.443621 5.626587 45 H 9.291604 9.603521 2.749707 10.661818 10.944234 46 H 7.388313 6.671839 2.678978 8.652661 8.037127 47 H 11.293566 11.236295 4.664378 12.664413 12.616304 48 H 9.807848 8.878724 4.639598 11.046368 10.213934 21 22 23 24 25 21 C 0.000000 22 C 6.937166 0.000000 23 C 5.124452 8.895831 0.000000 24 C 7.823502 2.545196 9.849464 0.000000 25 C 2.097994 7.725863 5.710425 7.944571 0.000000 26 C 8.875932 3.036609 11.154563 1.406974 9.068727 27 C 7.964714 3.786659 9.810865 1.406464 7.727179 28 C 9.900740 4.422827 12.261274 2.431890 9.876861 29 C 9.089846 4.971102 11.047627 2.432116 8.656119 30 C 10.004673 5.234983 12.220592 2.813104 9.695143 31 C 11.223665 6.643166 13.493548 4.244979 10.761134 32 H 4.988759 4.228144 4.855461 5.705234 6.083746 33 H 3.207798 3.877204 6.151044 4.659186 3.883484 34 H 2.656257 4.664661 5.118693 6.069857 4.152248 35 H 6.450332 4.888054 5.757582 4.935856 6.578028 36 H 6.207125 5.794872 4.349114 6.428272 6.649664 37 H 7.053425 4.630457 5.961326 5.385207 7.645656 38 H 3.705614 5.723549 5.158624 5.645205 3.174786 39 H 4.725280 7.342169 3.377251 7.482244 4.343365 40 H 5.098477 8.544143 2.165047 10.014390 6.399774 41 H 5.823986 9.489337 2.146608 9.898508 5.621764 42 H 1.080756 7.005842 5.207022 8.215626 3.156844 43 H 7.684404 1.079839 9.868443 2.952489 8.541118 44 H 3.142669 8.543820 6.312705 8.506353 1.081126 45 H 9.044490 2.739169 11.398102 2.167361 9.464780 46 H 7.355867 4.052176 8.908164 2.149809 7.011989 47 H 10.756825 5.081670 13.250631 3.414228 10.792922 48 H 9.401362 5.912173 11.199382 3.414594 8.738072 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158583 8.101229 7.540698 8.419296 33 H 5.748511 4.955014 6.845170 6.191559 7.043434 34 H 7.105789 6.517311 8.320326 7.822351 8.644706 35 H 6.274506 4.732319 7.219790 5.922369 7.075725 36 H 7.724090 6.403939 8.788609 7.649013 8.763132 37 H 6.545824 5.588518 7.650692 6.845990 7.788863 38 H 6.976213 5.284884 7.825316 6.356770 7.562082 39 H 8.873773 7.083550 9.761691 8.160681 9.451002 40 H 11.185454 10.275709 12.424305 11.608912 12.626333 41 H 11.282034 9.554933 12.219788 10.638446 11.933699 42 H 9.200149 8.519022 10.305998 9.700958 10.541352 43 H 2.926829 4.330350 4.266013 5.333065 5.313734 44 H 9.627678 8.138437 10.322391 8.943302 10.013872 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360240 3.261287 0.000000 34 H 10.004855 2.627892 1.778622 0.000000 35 H 8.321064 3.063828 4.280476 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103457 2.479984 4.867472 4.902671 1.773903 38 H 8.727063 4.050847 2.614621 3.474774 3.505338 39 H 10.601274 4.328445 4.554870 4.594174 3.571128 40 H 13.986250 4.506063 6.160591 4.657543 6.465945 41 H 13.081720 5.815112 6.625922 6.127893 5.585103 42 H 11.807047 4.952247 3.590985 2.557400 6.882578 43 H 6.651464 5.161606 4.726988 5.455466 5.940455 44 H 10.980863 7.016896 4.779593 5.204778 7.178611 45 H 4.589837 6.865253 5.949653 7.126986 6.738429 46 H 4.605449 5.591473 4.473823 6.014510 3.875177 47 H 2.681002 8.979099 7.730215 9.157836 8.238937 48 H 2.681835 8.067399 6.681155 8.342831 6.136909 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188712 4.731878 2.441005 0.000000 40 H 4.965875 6.162577 6.086777 4.956883 0.000000 41 H 4.546176 6.312415 4.801835 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383243 4.731130 43 H 6.825907 5.584485 6.724307 8.405203 9.385456 44 H 7.340231 8.396046 3.701842 4.740045 7.225436 45 H 8.033162 6.757031 7.503352 9.377401 11.222598 46 H 5.574975 4.975980 4.378416 6.068870 9.523823 47 H 9.773743 8.564589 8.853828 10.817861 13.325072 48 H 7.894795 7.258480 6.438864 8.133586 11.950421 41 42 43 44 45 41 H 0.000000 42 H 6.271372 0.000000 43 H 10.535916 7.681641 0.000000 44 H 5.907865 4.172553 9.360541 0.000000 45 H 11.718151 9.246299 2.263645 10.106017 0.000000 46 H 8.539451 7.974128 4.802550 7.399602 4.301879 47 H 13.269394 11.114786 4.714020 11.244668 2.454479 48 H 10.582753 10.102214 6.354464 8.905786 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287261021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2445. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1456 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2445. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3053 819. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 Conv=0.86D-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 0.000000480 -0.000002281 -0.000001667 2 9 0.000000330 -0.000002003 -0.000000534 3 9 -0.000000166 0.000000375 -0.000000106 4 8 -0.000000175 0.000001010 0.000000379 5 7 -0.000000430 -0.000000918 0.000002459 6 7 0.000000108 -0.000000068 -0.000000883 7 7 -0.000000191 0.000000293 0.000002540 8 7 -0.000000210 -0.000001351 0.000003936 9 7 -0.000000447 0.000002488 0.000000010 10 6 -0.000000047 -0.000000190 0.000000086 11 6 0.000000185 -0.000000250 -0.000001188 12 6 0.000000094 -0.000001262 0.000000914 13 6 -0.000000092 0.000000082 -0.000000113 14 6 0.000000196 0.000000693 -0.000002133 15 6 0.000000280 -0.000000717 -0.000001289 16 6 0.000000344 -0.000000895 -0.000000147 17 6 -0.000000144 0.000001160 0.000000349 18 6 0.000000374 -0.000000644 -0.000001183 19 6 0.000000080 -0.000000858 -0.000000245 20 6 -0.000000145 0.000001310 0.000000201 21 6 -0.000000236 -0.000001406 0.000002866 22 6 0.000000428 -0.000001793 -0.000001453 23 6 0.000000033 0.000000302 -0.000000067 24 6 0.000000139 0.000000046 -0.000000937 25 6 -0.000000726 0.000000088 0.000003895 26 6 0.000000024 -0.000000538 -0.000001121 27 6 -0.000000123 0.000001181 -0.000000386 28 6 -0.000000001 0.000000043 -0.000000577 29 6 -0.000000450 0.000001821 -0.000000359 30 6 -0.000000229 0.000001323 -0.000000506 31 6 0.000000241 0.000002130 -0.000000449 32 1 0.000000392 -0.000001109 -0.000001530 33 1 0.000000035 -0.000001065 0.000001056 34 1 0.000000123 -0.000001974 0.000000690 35 1 0.000000035 0.000001506 -0.000001806 36 1 0.000000168 0.000000987 -0.000002142 37 1 0.000000338 0.000000481 -0.000003027 38 1 -0.000000323 0.000001132 0.000001308 39 1 -0.000000329 0.000001916 0.000000502 40 1 0.000000276 -0.000001626 -0.000000474 41 1 -0.000000357 0.000002145 0.000000419 42 1 0.000000021 -0.000002466 0.000002536 43 1 0.000000561 -0.000002487 -0.000001582 44 1 -0.000000681 0.000000655 0.000004501 45 1 0.000000411 -0.000001407 -0.000001371 46 1 -0.000000125 0.000001618 -0.000000390 47 1 0.000000271 -0.000000268 -0.000000949 48 1 -0.000000338 0.000002791 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004501 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000065 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= 1.64D-11 DEPred=-7.64D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00239 0.00336 0.00427 0.00498 Eigenvalues --- 0.00733 0.00961 0.01299 0.01368 0.01471 Eigenvalues --- 0.01743 0.01782 0.01867 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02107 0.02116 0.02129 Eigenvalues --- 0.02132 0.02144 0.02162 0.02169 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02251 0.02385 Eigenvalues --- 0.02444 0.02478 0.02893 0.03770 0.04215 Eigenvalues --- 0.04769 0.04909 0.05363 0.05495 0.05516 Eigenvalues --- 0.05622 0.05821 0.05879 0.06521 0.07169 Eigenvalues --- 0.07956 0.08244 0.08405 0.09429 0.12500 Eigenvalues --- 0.14501 0.15325 0.15406 0.15977 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16027 0.16085 0.16114 0.16179 0.17263 Eigenvalues --- 0.18056 0.18950 0.19576 0.20314 0.21952 Eigenvalues --- 0.22371 0.22702 0.23032 0.23895 0.24004 Eigenvalues --- 0.24087 0.24289 0.24829 0.24964 0.24997 Eigenvalues --- 0.25182 0.25423 0.25763 0.26029 0.26364 Eigenvalues --- 0.26805 0.27755 0.28459 0.29123 0.30306 Eigenvalues --- 0.30941 0.31669 0.32546 0.34248 0.34423 Eigenvalues --- 0.34541 0.34636 0.34684 0.34819 0.35087 Eigenvalues --- 0.35249 0.35432 0.35451 0.35532 0.35537 Eigenvalues --- 0.35614 0.35658 0.35706 0.35907 0.36089 Eigenvalues --- 0.36109 0.40884 0.41048 0.41387 0.41764 Eigenvalues --- 0.42147 0.42665 0.43950 0.44275 0.44978 Eigenvalues --- 0.45615 0.46125 0.46417 0.46845 0.47127 Eigenvalues --- 0.47237 0.48019 0.48444 0.49369 0.50808 Eigenvalues --- 0.51349 0.53166 0.53795 0.54986 0.59350 Eigenvalues --- 0.62415 0.63026 1.25730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.10624036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.30476 0.69524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 -0.00000 0.00000 -0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 -0.00000 0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 -0.00000 0.00000 2.50791 R13 2.50810 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-0.00000 2.04677 R32 2.59806 -0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 -0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 0.00000 0.00000 -0.00000 0.00000 2.62616 R35 2.04655 0.00000 0.00000 -0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 -0.00000 -0.00000 0.00000 -0.00000 2.04233 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65879 -0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 -0.00000 -0.00000 0.00000 -0.00000 2.65783 R42 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 -0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 0.00000 -0.00000 0.00000 0.00000 2.62424 R46 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 -0.00000 0.00000 0.00000 2.65551 R50 2.04948 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-0.00000 3.14104 D98 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D99 -0.00168 0.00000 -0.00000 0.00000 0.00000 -0.00168 D100 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D101 -3.13781 0.00000 -0.00000 0.00000 -0.00000 -3.13781 D102 0.00918 -0.00000 -0.00001 -0.00000 -0.00001 0.00917 D103 0.00306 0.00000 -0.00000 -0.00000 -0.00000 0.00306 D104 -3.13313 -0.00000 -0.00001 -0.00000 -0.00001 -3.13314 D105 3.13849 0.00000 0.00000 -0.00000 0.00000 3.13850 D106 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D107 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D108 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D109 -0.00169 -0.00000 0.00000 -0.00000 0.00000 -0.00169 D110 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D113 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D114 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D116 -0.00063 0.00000 -0.00000 0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 -0.00000 0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.152282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788638 2.573318 2 9 0 -3.574814 -1.117925 1.751757 3 9 0 -7.052549 -1.122857 -1.405406 4 8 0 -0.882031 0.262062 -1.288567 5 7 0 -2.111500 2.063634 0.702100 6 7 0 1.548881 -1.025125 0.243731 7 7 0 -1.791312 2.766979 -0.420124 8 7 0 -3.438892 3.816355 0.722294 9 7 0 8.657586 1.019056 -1.649281 10 6 0 -1.570866 -0.221842 -0.151416 11 6 0 -0.894436 -1.581162 0.257371 12 6 0 -1.432237 0.809480 1.004709 13 6 0 -3.057711 -0.467872 -0.480329 14 6 0 -0.816474 -2.551471 -0.935762 15 6 0 0.477238 -1.408290 0.870462 16 6 0 -3.986465 -0.899730 0.471613 17 6 0 -3.548647 -0.270450 -1.777058 18 6 0 2.662381 -0.996690 1.066523 19 6 0 -5.327288 -1.127108 0.195721 20 6 0 -4.886924 -0.485080 -2.106415 21 6 0 -3.094680 2.706115 1.362936 22 6 0 2.421632 -1.379291 2.364917 23 6 0 -5.754506 -0.909978 -1.108743 24 6 0 3.956494 -0.572111 0.501939 25 6 0 -2.618355 3.803196 -0.360754 26 6 0 5.141211 -0.601632 1.260324 27 6 0 4.020735 -0.122720 -0.829249 28 6 0 6.349480 -0.193858 0.713204 29 6 0 5.224563 0.286972 -1.387284 30 6 0 6.400547 0.255136 -0.618695 31 6 0 7.645243 0.676361 -1.187528 32 1 0 -1.536838 -2.021098 1.024844 33 1 0 -0.372160 1.022279 1.156664 34 1 0 -1.858023 0.424821 1.930456 35 1 0 -0.164093 -2.148539 -1.711279 36 1 0 -1.808307 -2.720574 -1.361896 37 1 0 -0.415543 -3.514105 -0.607316 38 1 0 -1.063161 1.220982 -1.357153 39 1 0 -2.850963 0.053147 -2.539707 40 1 0 -6.007480 -1.459895 0.969965 41 1 0 -5.254769 -0.328865 -3.113860 42 1 0 -3.515329 2.339363 2.288452 43 1 0 3.110586 -1.440111 3.194190 44 1 0 -2.621734 4.570513 -1.122362 45 1 0 5.125892 -0.950376 2.287123 46 1 0 3.111279 -0.098613 -1.417199 47 1 0 7.255675 -0.222290 1.308155 48 1 0 5.261001 0.632657 -2.414607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461953 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670478 4.289407 6.325104 0.000000 5 N 5.155844 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148670 4.811333 7 N 6.018286 4.794834 6.616814 2.802783 1.362572 8 N 7.243392 5.042360 6.479308 4.818101 2.198728 9 N 9.386002 12.874990 15.857352 9.576401 11.072188 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395094 2.405733 3.868277 12 C 3.743450 2.977181 6.413306 2.421054 1.458038 13 C 5.063443 2.381633 4.152530 2.433030 2.949912 14 C 3.921543 4.109288 6.414837 2.836325 5.065459 15 C 1.767462 4.156935 7.871387 3.049442 4.334070 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275893 10.025279 4.437765 5.682282 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043235 3.873628 6.163559 4.230801 1.347638 22 C 1.724666 6.033376 10.200059 5.191933 5.930259 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186613 5.226191 6.618743 25 C 7.161402 5.440124 6.709648 4.051578 2.100627 26 C 4.725931 8.745122 12.492621 6.597140 7.747069 27 C 4.998996 8.083587 11.133276 4.939245 6.688009 28 C 6.103597 10.021182 13.600218 7.517293 8.756972 29 C 6.319292 9.447558 12.357808 6.107443 7.831977 30 C 6.796327 10.344668 13.546349 7.313324 8.801710 31 C 8.224167 11.736632 14.809110 8.537930 10.034403 32 H 2.779187 2.344668 6.093933 3.315639 4.137564 33 H 3.344888 3.897640 7.469498 2.610948 2.077584 34 H 3.487528 2.315032 6.364463 3.367663 2.063690 35 H 4.397714 4.968682 6.971113 2.550513 5.230601 36 H 4.790284 3.922227 5.482396 3.124017 5.219258 37 H 3.804450 4.613881 7.099639 3.865379 5.975117 38 H 5.275191 4.630789 6.431848 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342155 3.885637 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404968 5.207600 2.604084 4.775116 5.492335 42 H 5.949257 3.499203 6.176041 4.903519 2.136183 43 H 2.456763 6.846823 11.160029 6.239671 6.764387 44 H 8.094936 6.444165 7.219882 4.649402 3.142203 45 H 4.455564 8.718770 12.727095 7.095822 7.998524 46 H 4.930761 7.468944 10.215313 4.011628 6.036900 47 H 6.801284 10.876508 14.591083 8.555689 9.661093 48 H 7.141970 9.924452 12.478936 6.256369 8.131133 6 7 8 9 10 6 N 0.000000 7 N 5.096827 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665155 12.640176 0.000000 10 C 3.245648 3.008962 4.534305 10.411757 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435139 1.555464 13 C 4.696327 3.474429 4.466117 11.866996 1.542537 14 C 3.052187 5.431584 7.083462 10.149660 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365621 4.754381 12.963486 2.585114 17 C 5.535153 3.762376 4.791741 12.274824 2.560604 18 C 1.384802 6.017533 7.778780 6.883409 4.472599 19 C 6.877094 5.295877 5.318002 14.268384 3.879526 20 C 6.872730 4.796069 5.347965 13.635437 3.858439 21 C 6.061141 2.209475 1.327229 12.248894 3.631556 22 C 2.320896 6.534287 8.002417 7.794420 4.859183 23 C 7.428452 5.449873 5.572521 14.550662 4.346590 24 C 2.463430 6.710960 8.602262 5.409236 5.576851 25 C 6.406554 1.327129 1.358841 11.685829 4.164371 26 C 3.757345 7.888683 9.665726 4.843277 6.869442 27 C 2.841774 6.503662 8.577273 4.845255 5.633408 28 C 4.894605 8.736330 10.578001 3.518502 7.967448 29 C 4.229946 7.503887 9.589698 3.519977 6.925613 30 C 5.091316 8.570608 10.549648 2.596134 7.999330 31 C 6.489158 9.695780 11.677543 1.164258 9.317562 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952237 2.746676 4.171377 9.455668 2.166980 34 H 4.068707 3.318943 3.932086 11.124103 2.198823 35 H 2.831678 5.336407 7.226793 9.373341 2.850324 36 H 4.089413 5.567806 7.052240 11.117659 2.786629 37 H 3.283027 6.432713 8.040159 10.195926 3.518752 38 H 3.798762 1.948932 4.087072 9.727232 1.947641 39 H 5.316844 3.602829 5.014782 11.583288 2.723637 40 H 7.603620 6.129836 5.873482 15.101981 4.740655 41 H 7.618914 5.369916 5.932650 14.054021 4.728495 42 H 6.414584 3.239055 2.154112 12.861914 4.036541 43 H 3.363978 7.402126 8.754220 7.763757 5.881603 44 H 7.111357 2.106056 2.153894 11.836957 5.001372 45 H 4.120199 8.306360 9.926022 5.643298 7.164063 46 H 2.461341 5.765516 7.925222 5.662558 4.851791 47 H 5.860463 9.683524 11.446730 3.500390 8.946406 48 H 4.857452 7.633374 9.780809 3.503116 7.247525 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512367 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475708 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670584 6.173852 5.470782 22 C 3.934312 4.636074 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585695 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630174 6.185319 26 C 6.196324 6.728060 8.382725 6.642190 4.749246 27 C 5.240869 5.828147 7.095440 5.413758 4.134983 28 C 7.389636 7.851546 9.486561 7.721938 5.998567 29 C 6.605828 7.092787 8.365908 6.689900 5.523444 30 C 7.573392 8.018431 9.486860 7.750030 6.330100 31 C 8.950434 9.339393 10.787150 9.059964 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152352 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803922 3.774675 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636477 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134675 2.885795 3.969400 6.449778 5.656517 43 H 4.968401 5.521932 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097805 7.349588 7.022896 45 H 6.384523 6.910190 8.652338 6.947101 4.881250 46 H 4.587798 5.228174 6.250641 4.655700 3.726503 47 H 8.329165 8.754224 10.470191 8.695967 6.895316 48 H 7.066107 7.518140 8.611246 7.018644 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819929 4.350354 6.851451 4.586995 5.043040 22 C 6.699125 7.350491 1.374835 8.050762 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849329 1.474364 9.305396 9.220473 25 C 4.968106 4.412023 7.277513 5.652954 5.155875 26 C 9.166537 9.211352 2.517584 10.535606 10.578847 27 C 8.149308 7.629922 2.490562 9.457531 9.006044 28 C 10.362836 10.206870 3.789996 11.725428 11.588435 29 C 9.471367 8.799538 3.772762 10.763229 10.166385 30 C 10.507735 10.030180 4.287297 11.837060 11.409129 31 C 11.854680 11.249319 5.719157 13.170135 12.619370 32 H 2.750309 3.868178 4.322568 3.981730 4.836032 33 H 4.150496 4.513085 3.645929 5.486034 5.770867 34 H 2.900505 4.133675 4.816754 4.177750 5.128205 35 H 4.575485 3.871273 4.126971 5.598085 5.022784 36 H 3.379585 3.033851 5.371782 4.165157 3.876806 37 H 4.555275 4.658964 4.314247 5.519771 5.604957 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743608 4.831211 7.126462 4.436118 5.401260 43 H 7.620536 8.392068 2.219117 8.960274 9.642026 44 H 5.858909 4.972194 7.981656 6.443622 5.626585 45 H 9.291592 9.603514 2.749708 10.661809 10.944229 46 H 7.388327 6.671855 2.678978 8.652672 8.037140 47 H 11.293557 11.236291 4.664379 12.664405 12.616301 48 H 9.807859 8.878737 4.639598 11.046378 10.213946 21 22 23 24 25 21 C 0.000000 22 C 6.937161 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823499 2.545197 9.849465 0.000000 25 C 2.097994 7.725860 5.710424 7.944569 0.000000 26 C 8.875901 3.036609 11.154559 1.406974 9.068697 27 C 7.964741 3.786660 9.810872 1.406464 7.727212 28 C 9.900714 4.422827 12.261271 2.431890 9.876835 29 C 9.089872 4.971103 11.047634 2.432116 8.656151 30 C 10.004673 5.234984 12.220595 2.813104 9.695145 31 C 11.223667 6.643168 13.493552 4.244980 10.761138 32 H 4.988759 4.228143 4.855460 5.705233 6.083746 33 H 3.207798 3.877200 6.151043 4.659183 3.883484 34 H 2.656257 4.664656 5.118691 6.069854 4.152248 35 H 6.450333 4.888055 5.757586 4.935858 6.578029 36 H 6.207126 5.794873 4.349118 6.428274 6.649664 37 H 7.053425 4.630460 5.961328 5.385209 7.645657 38 H 3.705614 5.723548 5.158625 5.645205 3.174786 39 H 4.725278 7.342171 3.377251 7.482248 4.343363 40 H 5.098477 8.544139 2.165047 10.014389 6.399774 41 H 5.823983 9.489337 2.146608 9.898512 5.621761 42 H 1.080756 7.005836 5.207020 8.215622 3.156844 43 H 7.684400 1.079839 9.868441 2.952490 8.541116 44 H 3.142669 8.543817 6.312704 8.506351 1.081126 45 H 9.044437 2.739168 11.398095 2.167362 9.464726 46 H 7.355921 4.052178 8.908176 2.149809 7.012053 47 H 10.756784 5.081670 13.250626 3.414228 10.792880 48 H 9.401408 5.912174 11.199393 3.414594 8.738128 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831302 6.158581 8.101231 7.540696 8.419296 33 H 5.748486 4.955037 6.845150 6.191579 7.043434 34 H 7.105769 6.517327 8.320310 7.822367 8.644705 35 H 6.274520 4.732304 7.219801 5.922356 7.075725 36 H 7.724102 6.403927 8.788619 7.649002 8.763132 37 H 6.545846 5.588498 7.650709 6.845972 7.788863 38 H 6.976199 5.284904 7.825305 6.356788 7.562084 39 H 8.873772 7.083560 9.761690 8.160691 9.451007 40 H 11.185448 10.275714 12.424300 11.608917 12.626334 41 H 11.282034 9.554942 12.219789 10.638455 11.933704 42 H 9.200119 8.519047 10.305972 9.700982 10.541352 43 H 2.926828 4.330352 4.266013 5.333068 5.313736 44 H 9.627647 8.138472 10.322364 8.943337 10.013875 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360241 3.261287 0.000000 34 H 10.004856 2.627892 1.778622 0.000000 35 H 8.321063 3.063828 4.280475 4.770096 0.000000 36 H 10.046849 2.501897 4.734407 4.553632 1.775594 37 H 9.103456 2.479984 4.867472 4.902670 1.773903 38 H 8.727066 4.050847 2.614621 3.474773 3.505338 39 H 10.601279 4.328446 4.554869 4.594173 3.571132 40 H 13.986250 4.506062 6.160590 4.657542 6.465947 41 H 13.081726 5.815113 6.625921 6.127891 5.585108 42 H 11.807048 4.952247 3.590984 2.557400 6.882579 43 H 6.651467 5.161605 4.726986 5.455462 5.940456 44 H 10.980868 7.016896 4.779593 5.204778 7.178613 45 H 4.589837 6.865258 5.949611 7.126951 6.738453 46 H 4.605449 5.591469 4.473870 6.014544 3.875144 47 H 2.681002 8.979101 7.730185 9.157810 8.238954 48 H 2.681836 8.067395 6.681189 8.342857 6.136886 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188714 4.731881 2.441005 0.000000 40 H 4.965878 6.162577 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468534 7.228917 4.533690 5.383241 4.731129 43 H 6.825908 5.584486 6.724307 8.405205 9.385452 44 H 7.340231 8.396047 3.701842 4.740043 7.225436 45 H 8.033185 6.757069 7.503327 9.377396 11.222588 46 H 5.574950 4.975939 4.378457 6.068887 9.523834 47 H 9.773759 8.564616 8.853809 10.817857 13.325063 48 H 7.894775 7.258450 6.438895 8.133600 11.950430 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535916 7.681636 0.000000 44 H 5.907863 4.172553 9.360540 0.000000 45 H 11.718149 9.246246 2.263640 10.105963 0.000000 46 H 8.539464 7.974178 4.802554 7.399669 4.301879 47 H 13.269393 11.114745 4.714018 11.244624 2.454478 48 H 10.582765 10.102256 6.354468 8.905847 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286734348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2473. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1474 423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1635 725. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000537 -0.000002235 -0.000001558 2 9 0.000000358 -0.000002020 -0.000000451 3 9 -0.000000006 0.000000398 -0.000000073 4 8 -0.000000199 0.000001059 0.000000413 5 7 -0.000000075 -0.000000827 0.000001981 6 7 0.000000189 -0.000000040 -0.000001013 7 7 -0.000000508 0.000000096 0.000002978 8 7 -0.000000504 -0.000000891 0.000003888 9 7 -0.000000359 0.000002514 -0.000000029 10 6 0.000000022 -0.000000027 0.000000112 11 6 0.000000185 -0.000000363 -0.000001258 12 6 -0.000000040 -0.000000998 0.000000982 13 6 0.000000043 0.000000033 0.000000085 14 6 0.000000186 0.000000725 -0.000002113 15 6 0.000000290 -0.000000698 -0.000001265 16 6 0.000000059 -0.000000932 -0.000000290 17 6 -0.000000224 0.000001160 0.000000211 18 6 0.000000168 -0.000000669 -0.000001117 19 6 0.000000144 -0.000000821 -0.000000350 20 6 -0.000000261 0.000001265 0.000000261 21 6 -0.000000070 -0.000001806 0.000002933 22 6 0.000000445 -0.000001824 -0.000001461 23 6 -0.000000001 0.000000279 0.000000008 24 6 0.000000111 0.000000006 -0.000000875 25 6 -0.000000382 -0.000000116 0.000003732 26 6 0.000000282 -0.000000503 -0.000001091 27 6 -0.000000103 0.000001236 -0.000000538 28 6 0.000000096 0.000000125 -0.000000891 29 6 -0.000000178 0.000001887 -0.000000288 30 6 -0.000000146 0.000001293 -0.000000381 31 6 -0.000000204 0.000001999 -0.000000255 32 1 0.000000356 -0.000001129 -0.000001535 33 1 -0.000000015 -0.000001109 0.000001046 34 1 0.000000174 -0.000001978 0.000000693 35 1 0.000000051 0.000001509 -0.000001827 36 1 0.000000149 0.000000991 -0.000002143 37 1 0.000000347 0.000000479 -0.000003016 38 1 -0.000000312 0.000001069 0.000001301 39 1 -0.000000307 0.000001923 0.000000469 40 1 0.000000302 -0.000001607 -0.000000511 41 1 -0.000000332 0.000002145 0.000000422 42 1 -0.000000061 -0.000002492 0.000002661 43 1 0.000000537 -0.000002498 -0.000001595 44 1 -0.000000719 0.000000704 0.000004497 45 1 0.000000376 -0.000001455 -0.000001384 46 1 -0.000000178 0.000001651 -0.000000378 47 1 0.000000157 -0.000000313 -0.000001006 48 1 -0.000000380 0.000002809 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004497 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000030 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= 1.36D-12 DEPred=-2.15D-11 R=-6.34D-02 Trust test=-6.34D-02 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00091 0.00240 0.00308 0.00471 0.00506 Eigenvalues --- 0.00725 0.00962 0.01299 0.01363 0.01472 Eigenvalues --- 0.01743 0.01774 0.01866 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02106 0.02116 0.02129 Eigenvalues --- 0.02132 0.02145 0.02162 0.02168 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02251 0.02386 Eigenvalues --- 0.02444 0.02488 0.02891 0.03770 0.04168 Eigenvalues --- 0.04749 0.04895 0.05350 0.05497 0.05516 Eigenvalues --- 0.05622 0.05835 0.05880 0.06515 0.07172 Eigenvalues --- 0.07972 0.08242 0.08341 0.09431 0.12485 Eigenvalues --- 0.14488 0.15334 0.15417 0.15978 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16039 0.16085 0.16110 0.16188 0.17255 Eigenvalues --- 0.18047 0.18956 0.19616 0.20496 0.21953 Eigenvalues --- 0.22371 0.22712 0.22941 0.23907 0.23936 Eigenvalues --- 0.24082 0.24295 0.24830 0.24979 0.24997 Eigenvalues --- 0.25182 0.25424 0.25767 0.26026 0.26341 Eigenvalues --- 0.26814 0.27767 0.28445 0.29145 0.30312 Eigenvalues --- 0.30953 0.31677 0.32745 0.34255 0.34423 Eigenvalues --- 0.34542 0.34649 0.34683 0.34824 0.35093 Eigenvalues --- 0.35233 0.35432 0.35449 0.35512 0.35533 Eigenvalues --- 0.35613 0.35658 0.35703 0.35915 0.36100 Eigenvalues --- 0.36165 0.40771 0.41108 0.41173 0.41763 Eigenvalues --- 0.42165 0.42738 0.43941 0.44272 0.45016 Eigenvalues --- 0.45609 0.46128 0.46426 0.46885 0.47134 Eigenvalues --- 0.47218 0.47962 0.48242 0.49314 0.50298 Eigenvalues --- 0.51319 0.53151 0.53723 0.55002 0.59475 Eigenvalues --- 0.62456 0.63185 1.25659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.12750711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.67497 0.32503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 -0.00000 0.00000 -0.00000 2.54815 R5 2.67366 0.00000 -0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 0.00000 2.45521 R11 2.61690 -0.00000 -0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 0.00000 0.00000 -0.00000 0.00000 2.97139 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 2.90990 0.00000 -0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 -0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 0.00000 -0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 -0.00000 0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 -0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 -0.00000 0.00000 2.06091 R27 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 -0.00000 0.00000 -0.00000 2.62231 R30 2.63583 0.00000 -0.00000 0.00000 -0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 -0.00000 -0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 0.00000 -0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 -0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 0.00000 -0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 -0.00000 0.00000 -0.00000 0.00000 2.62225 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62424 0.00000 -0.00000 0.00000 0.00000 2.62424 R46 2.04700 0.00000 0.00000 -0.00000 0.00000 2.04700 R47 2.65784 -0.00000 -0.00000 0.00000 0.00000 2.65784 R48 2.04925 -0.00000 -0.00000 0.00000 0.00000 2.04925 R49 2.65551 -0.00000 -0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 -0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 -0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 -0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 0.00000 -0.00000 0.00000 0.00000 1.87702 A3 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 0.00000 -0.00000 0.00000 0.00000 1.90627 A5 2.27600 -0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 -0.00000 -0.00000 0.00000 -0.00000 1.96348 A7 1.79236 0.00000 0.00000 -0.00000 0.00000 1.79236 A8 1.79263 -0.00000 -0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 -0.00000 0.00000 0.00000 1.87044 A10 1.90416 -0.00000 -0.00000 0.00000 0.00000 1.90416 A11 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 0.00000 0.00000 -0.00000 0.00000 1.91943 A13 1.90944 -0.00000 -0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 -0.00000 -0.00000 0.00000 0.00000 1.94452 A16 1.97877 0.00000 -0.00000 0.00000 0.00000 1.97877 A17 1.85209 0.00000 -0.00000 0.00000 0.00000 1.85209 A18 1.91794 -0.00000 -0.00000 0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 -0.00000 0.00000 -0.00000 0.00000 1.86957 A21 1.95469 -0.00000 -0.00000 0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A24 1.89568 0.00000 -0.00000 0.00000 0.00000 1.89568 A25 1.94201 0.00000 0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 -0.00000 -0.00000 0.00000 -0.00000 1.90720 A27 2.14637 0.00000 0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 -0.00000 0.00000 0.00000 2.10926 A29 2.02754 -0.00000 -0.00000 0.00000 -0.00000 2.02754 A30 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 -0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 -0.00000 -0.00000 0.00000 -0.00000 1.91837 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89607 0.00000 -0.00000 0.00000 -0.00000 1.89607 A35 1.88996 0.00000 0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 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0.00000 -3.14025 D115 3.13999 -0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 -0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 -0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 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 0.000008 0.000004 NO Predicted change in Energy=-3.653912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788634 2.573321 2 9 0 -3.574814 -1.117924 1.751758 3 9 0 -7.052548 -1.122861 -1.405407 4 8 0 -0.882031 0.262062 -1.288566 5 7 0 -2.111501 2.063635 0.702097 6 7 0 1.548882 -1.025123 0.243733 7 7 0 -1.791312 2.766979 -0.420127 8 7 0 -3.438895 3.816355 0.722289 9 7 0 8.657587 1.019055 -1.649283 10 6 0 -1.570866 -0.221841 -0.151415 11 6 0 -0.894436 -1.581161 0.257373 12 6 0 -1.432238 0.809482 1.004709 13 6 0 -3.057710 -0.467873 -0.480329 14 6 0 -0.816474 -2.551472 -0.935758 15 6 0 0.477238 -1.408288 0.870465 16 6 0 -3.986465 -0.899730 0.471613 17 6 0 -3.548646 -0.270452 -1.777058 18 6 0 2.662381 -0.996689 1.066524 19 6 0 -5.327288 -1.127109 0.195721 20 6 0 -4.886923 -0.485083 -2.106416 21 6 0 -3.094683 2.706116 1.362932 22 6 0 2.421632 -1.379288 2.364919 23 6 0 -5.754505 -0.909981 -1.108743 24 6 0 3.956494 -0.572111 0.501940 25 6 0 -2.618356 3.803196 -0.360759 26 6 0 5.141215 -0.601647 1.260319 27 6 0 4.020732 -0.122705 -0.829244 28 6 0 6.349483 -0.193873 0.713199 29 6 0 5.224560 0.286987 -1.387279 30 6 0 6.400547 0.255136 -0.618695 31 6 0 7.645243 0.676360 -1.187528 32 1 0 -1.536838 -2.021096 1.024847 33 1 0 -0.372161 1.022281 1.156664 34 1 0 -1.858024 0.424824 1.930456 35 1 0 -0.164092 -2.148540 -1.711276 36 1 0 -1.808306 -2.720575 -1.361892 37 1 0 -0.415542 -3.514105 -0.607311 38 1 0 -1.063161 1.220981 -1.357154 39 1 0 -2.850962 0.053145 -2.539707 40 1 0 -6.007480 -1.459895 0.969965 41 1 0 -5.254768 -0.328869 -3.113861 42 1 0 -3.515332 2.339365 2.288449 43 1 0 3.110587 -1.440106 3.194192 44 1 0 -2.621735 4.570512 -1.122368 45 1 0 5.125897 -0.950403 2.287114 46 1 0 3.111274 -0.098587 -1.417190 47 1 0 7.255680 -0.222318 1.308146 48 1 0 5.260996 0.632683 -2.414599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670478 4.289407 6.325105 0.000000 5 N 5.155845 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148669 4.811334 7 N 6.018286 4.794834 6.616814 2.802783 1.362571 8 N 7.243393 5.042359 6.479308 4.818100 2.198728 9 N 9.386002 12.874990 15.857352 9.576401 11.072190 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395093 2.405733 3.868277 12 C 3.743450 2.977181 6.413306 2.421055 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949911 14 C 3.921543 4.109287 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437765 5.682284 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043236 3.873628 6.163559 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191933 5.930261 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226191 6.618745 25 C 7.161402 5.440124 6.709648 4.051577 2.100627 26 C 4.725931 8.745125 12.492622 6.597143 7.747079 27 C 4.998995 8.083585 11.133275 4.939241 6.688002 28 C 6.103597 10.021185 13.600219 7.517295 8.756981 29 C 6.319292 9.447556 12.357807 6.107439 7.831971 30 C 6.796327 10.344669 13.546348 7.313324 8.801712 31 C 8.224167 11.736632 14.809110 8.537930 10.034405 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344888 3.897640 7.469498 2.610948 2.077584 34 H 3.487529 2.315031 6.364463 3.367663 2.063690 35 H 4.397714 4.968681 6.971111 2.550513 5.230601 36 H 4.790284 3.922226 5.482395 3.124018 5.219258 37 H 3.804449 4.613880 7.099638 3.865379 5.975116 38 H 5.275191 4.630789 6.431849 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949259 3.499202 6.176040 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239671 6.764388 44 H 8.094936 6.444165 7.219883 4.649402 3.142203 45 H 4.455564 8.718776 12.727097 7.095827 7.998540 46 H 4.930760 7.468939 10.215310 4.011620 6.036884 47 H 6.801284 10.876512 14.591085 8.555693 9.661106 48 H 7.141970 9.924449 12.478933 6.256364 8.131122 6 7 8 9 10 6 N 0.000000 7 N 5.096827 0.000000 8 N 6.967556 2.262925 0.000000 9 N 7.635172 10.665156 12.640178 0.000000 10 C 3.245648 3.008962 4.534304 10.411757 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582169 2.447629 3.625978 10.435140 1.555464 13 C 4.696327 3.474429 4.466117 11.866996 1.542537 14 C 3.052187 5.431584 7.083461 10.149660 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754380 12.963486 2.585114 17 C 5.535153 3.762376 4.791740 12.274823 2.560604 18 C 1.384802 6.017534 7.778783 6.883409 4.472600 19 C 6.877094 5.295877 5.318002 14.268384 3.879526 20 C 6.872730 4.796069 5.347964 13.635437 3.858439 21 C 6.061142 2.209475 1.327229 12.248896 3.631556 22 C 2.320896 6.534287 8.002419 7.794420 4.859183 23 C 7.428452 5.449874 5.572520 14.550661 4.346590 24 C 2.463430 6.710962 8.602265 5.409236 5.576852 25 C 6.406555 1.327129 1.358841 11.685830 4.164370 26 C 3.757345 7.888693 9.665738 4.843277 6.869445 27 C 2.841774 6.503654 8.577265 4.845255 5.633405 28 C 4.894604 8.736339 10.578013 3.518502 7.967451 29 C 4.229946 7.503880 9.589691 3.519977 6.925611 30 C 5.091316 8.570610 10.549651 2.596134 7.999330 31 C 6.489158 9.695781 11.677546 1.164258 9.317562 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952239 2.746676 4.171377 9.455670 2.166980 34 H 4.068709 3.318942 3.932086 11.124105 2.198823 35 H 2.831678 5.336407 7.226793 9.373341 2.850324 36 H 4.089413 5.567806 7.052240 11.117659 2.786629 37 H 3.283027 6.432713 8.040158 10.195926 3.518752 38 H 3.798762 1.948931 4.087072 9.727232 1.947641 39 H 5.316843 3.602829 5.014781 11.583287 2.723637 40 H 7.603620 6.129836 5.873482 15.101981 4.740655 41 H 7.618914 5.369917 5.932649 14.054020 4.728495 42 H 6.414586 3.239055 2.154112 12.861917 4.036540 43 H 3.363977 7.402127 8.754222 7.763757 5.881604 44 H 7.111358 2.106056 2.153894 11.836958 5.001372 45 H 4.120198 8.306376 9.926043 5.643298 7.164068 46 H 2.461342 5.765498 7.925204 5.662559 4.851785 47 H 5.860463 9.683538 11.446748 3.500390 8.946410 48 H 4.857452 7.633361 9.780794 3.503116 7.247521 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512368 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767476 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636076 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206588 6.557453 24 C 4.960798 5.585697 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196324 6.728068 8.382728 6.642185 4.749246 27 C 5.240869 5.828142 7.095437 5.413761 4.134983 28 C 7.389635 7.851553 9.486563 7.721934 5.998567 29 C 6.605829 7.092783 8.365906 6.689903 5.523444 30 C 7.573392 8.018433 9.486860 7.750030 6.330100 31 C 8.950434 9.339394 10.787150 9.059963 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723113 38 H 3.238389 2.425684 2.756679 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521933 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384522 6.910203 8.652341 6.947093 4.881249 46 H 4.587799 5.228163 6.250636 4.655709 3.726503 47 H 8.329164 8.754234 10.470194 8.695961 6.895315 48 H 7.066108 7.518132 8.611243 7.018650 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350353 6.851453 4.586995 5.043039 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849329 1.474364 9.305397 9.220472 25 C 4.968106 4.412023 7.277515 5.652954 5.155874 26 C 9.166539 9.211354 2.517584 10.535608 10.578848 27 C 8.149306 7.629919 2.490562 9.457529 9.006042 28 C 10.362838 10.206871 3.789996 11.725430 11.588436 29 C 9.471365 8.799535 3.772762 10.763227 10.166382 30 C 10.507735 10.030179 4.287297 11.837060 11.409128 31 C 11.854680 11.249318 5.719157 13.170135 12.619369 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150495 4.513085 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128205 35 H 4.575484 3.871272 4.126970 5.598084 5.022783 36 H 3.379584 3.033851 5.371781 4.165156 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126465 4.436117 5.401259 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858909 4.972194 7.981658 6.443622 5.626586 45 H 9.291596 9.603517 2.749708 10.661812 10.944231 46 H 7.388322 6.671850 2.678978 8.652669 8.037137 47 H 11.293560 11.236293 4.664379 12.664408 12.616302 48 H 9.807856 8.878734 4.639598 11.046375 10.213943 21 22 23 24 25 21 C 0.000000 22 C 6.937163 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823501 2.545196 9.849465 0.000000 25 C 2.097995 7.725862 5.710424 7.944571 0.000000 26 C 8.875913 3.036609 11.154561 1.406974 9.068709 27 C 7.964734 3.786660 9.810870 1.406464 7.727203 28 C 9.900725 4.422827 12.261272 2.431890 9.876846 29 C 9.089865 4.971103 11.047632 2.432116 8.656143 30 C 10.004676 5.234984 12.220594 2.813104 9.695147 31 C 11.223670 6.643168 13.493551 4.244980 10.761139 32 H 4.988759 4.228143 4.855461 5.705233 6.083746 33 H 3.207798 3.877202 6.151043 4.659185 3.883484 34 H 2.656257 4.664659 5.118691 6.069857 4.152248 35 H 6.450333 4.888055 5.757585 4.935857 6.578029 36 H 6.207125 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630459 5.961327 5.385208 7.645657 38 H 3.705614 5.723549 5.158625 5.645206 3.174786 39 H 4.725277 7.342171 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014389 6.399774 41 H 5.823983 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005839 5.207020 8.215625 3.156844 43 H 7.684403 1.079839 9.868441 2.952490 8.541117 44 H 3.142669 8.543819 6.312704 8.506353 1.081126 45 H 9.044456 2.739169 11.398098 2.167362 9.464745 46 H 7.355905 4.052178 8.908173 2.149809 7.012034 47 H 10.756800 5.081670 13.250628 3.414228 10.792896 48 H 9.401395 5.912174 11.199390 3.414594 8.738112 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728801 2.459485 2.459922 1.431876 32 H 6.831301 6.158581 8.101230 7.540697 8.419296 33 H 5.748496 4.955031 6.845158 6.191575 7.043436 34 H 7.105777 6.517323 8.320317 7.822363 8.644707 35 H 6.274515 4.732308 7.219797 5.922359 7.075725 36 H 7.724098 6.403931 8.788615 7.649005 8.763131 37 H 6.545838 5.588504 7.650703 6.845977 7.788862 38 H 6.976204 5.284898 7.825309 6.356783 7.562084 39 H 8.873773 7.083558 9.761691 8.160688 9.451006 40 H 11.185450 10.275712 12.424302 11.608915 12.626334 41 H 11.282035 9.554940 12.219789 10.638453 11.933703 42 H 9.200131 8.519041 10.305983 9.700977 10.541355 43 H 2.926829 4.330351 4.266013 5.333068 5.313736 44 H 9.627659 8.138463 10.322375 8.943328 10.013877 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360243 3.261287 0.000000 34 H 10.004858 2.627891 1.778622 0.000000 35 H 8.321063 3.063828 4.280476 4.770096 0.000000 36 H 10.046849 2.501897 4.734407 4.553632 1.775594 37 H 9.103456 2.479984 4.867472 4.902670 1.773903 38 H 8.727066 4.050847 2.614621 3.474773 3.505339 39 H 10.601279 4.328446 4.554870 4.594173 3.571132 40 H 13.986251 4.506062 6.160590 4.657541 6.465946 41 H 13.081725 5.815113 6.625921 6.127891 5.585107 42 H 11.807051 4.952247 3.590985 2.557400 6.882579 43 H 6.651466 5.161605 4.726987 5.455464 5.940456 44 H 10.980870 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865256 5.949626 7.126964 6.738445 46 H 4.605449 5.591470 4.473856 6.014534 3.875154 47 H 2.681002 8.979100 7.730197 9.157820 8.238948 48 H 2.681836 8.067396 6.681180 8.342851 6.136892 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383240 4.731129 43 H 6.825908 5.584486 6.724307 8.405204 9.385453 44 H 7.340231 8.396047 3.701842 4.740042 7.225437 45 H 8.033177 6.757056 7.503336 9.377398 11.222591 46 H 5.574958 4.975952 4.378445 6.068882 9.523830 47 H 9.773753 8.564607 8.853816 10.817859 13.325066 48 H 7.894781 7.258459 6.438886 8.133596 11.950427 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681639 0.000000 44 H 5.907863 4.172553 9.360541 0.000000 45 H 11.718150 9.246266 2.263642 10.105982 0.000000 46 H 8.539460 7.974163 4.802553 7.399649 4.301879 47 H 13.269394 11.114762 4.714019 11.244641 2.454478 48 H 10.582761 10.102245 6.354466 8.905830 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286533607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3459 3165. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2549 2092. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 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 0.000000516 -0.000002225 -0.000001607 2 9 0.000000336 -0.000002023 -0.000000475 3 9 -0.000000034 0.000000393 -0.000000077 4 8 -0.000000191 0.000001022 0.000000423 5 7 -0.000000134 -0.000000924 0.000002179 6 7 0.000000119 -0.000000046 -0.000001015 7 7 -0.000000421 0.000000152 0.000002797 8 7 -0.000000367 -0.000001062 0.000003879 9 7 -0.000000286 0.000002537 -0.000000062 10 6 0.000000005 -0.000000076 0.000000088 11 6 0.000000209 -0.000000342 -0.000001223 12 6 0.000000011 -0.000001088 0.000000983 13 6 0.000000002 0.000000052 0.000000039 14 6 0.000000192 0.000000734 -0.000002107 15 6 0.000000273 -0.000000736 -0.000001262 16 6 0.000000125 -0.000000921 -0.000000257 17 6 -0.000000202 0.000001151 0.000000251 18 6 0.000000223 -0.000000646 -0.000001135 19 6 0.000000151 -0.000000832 -0.000000299 20 6 -0.000000220 0.000001280 0.000000242 21 6 -0.000000185 -0.000001610 0.000002885 22 6 0.000000437 -0.000001846 -0.000001432 23 6 -0.000000024 0.000000286 -0.000000031 24 6 0.000000123 0.000000018 -0.000000905 25 6 -0.000000539 0.000000020 0.000003824 26 6 0.000000282 -0.000000497 -0.000001081 27 6 -0.000000062 0.000001242 -0.000000558 28 6 0.000000114 0.000000168 -0.000000981 29 6 -0.000000092 0.000001869 -0.000000228 30 6 -0.000000068 0.000001333 -0.000000459 31 6 -0.000000471 0.000001908 -0.000000126 32 1 0.000000363 -0.000001117 -0.000001548 33 1 0.000000005 -0.000001090 0.000001048 34 1 0.000000171 -0.000001969 0.000000686 35 1 0.000000047 0.000001505 -0.000001827 36 1 0.000000156 0.000000992 -0.000002140 37 1 0.000000344 0.000000486 -0.000003020 38 1 -0.000000324 0.000001083 0.000001310 39 1 -0.000000315 0.000001923 0.000000471 40 1 0.000000289 -0.000001611 -0.000000506 41 1 -0.000000342 0.000002145 0.000000419 42 1 -0.000000021 -0.000002494 0.000002612 43 1 0.000000557 -0.000002496 -0.000001574 44 1 -0.000000701 0.000000671 0.000004505 45 1 0.000000371 -0.000001437 -0.000001369 46 1 -0.000000177 0.000001632 -0.000000381 47 1 0.000000140 -0.000000298 -0.000000992 48 1 -0.000000390 0.000002781 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004505 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000022 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= -4.05D-11 DEPred=-3.65D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00239 0.00342 0.00448 0.00500 Eigenvalues --- 0.00732 0.00961 0.01298 0.01366 0.01472 Eigenvalues --- 0.01743 0.01783 0.01868 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02107 0.02117 0.02129 Eigenvalues --- 0.02132 0.02145 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02251 0.02386 Eigenvalues --- 0.02444 0.02485 0.02892 0.03771 0.04196 Eigenvalues --- 0.04755 0.04902 0.05356 0.05498 0.05517 Eigenvalues --- 0.05622 0.05831 0.05878 0.06519 0.07176 Eigenvalues --- 0.07972 0.08246 0.08347 0.09430 0.12511 Eigenvalues --- 0.14459 0.15351 0.15435 0.15978 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16035 0.16083 0.16111 0.16187 0.17247 Eigenvalues --- 0.18059 0.18963 0.19602 0.20384 0.21953 Eigenvalues --- 0.22366 0.22699 0.22995 0.23903 0.23961 Eigenvalues --- 0.24075 0.24295 0.24834 0.24969 0.24996 Eigenvalues --- 0.25182 0.25416 0.25767 0.26021 0.26362 Eigenvalues --- 0.26839 0.27756 0.28447 0.29147 0.30366 Eigenvalues --- 0.30925 0.31639 0.32503 0.34245 0.34422 Eigenvalues --- 0.34542 0.34637 0.34685 0.34818 0.35089 Eigenvalues --- 0.35239 0.35433 0.35449 0.35519 0.35532 Eigenvalues --- 0.35616 0.35660 0.35704 0.35914 0.36096 Eigenvalues --- 0.36107 0.40724 0.41158 0.41196 0.41762 Eigenvalues --- 0.42161 0.42721 0.43936 0.44268 0.45021 Eigenvalues --- 0.45618 0.46142 0.46451 0.46861 0.47135 Eigenvalues --- 0.47213 0.48004 0.48377 0.49382 0.50492 Eigenvalues --- 0.51330 0.53180 0.53791 0.55033 0.59338 Eigenvalues --- 0.62410 0.63150 1.25625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.14130731D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.24176982D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 -0.00000 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3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.577322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788641 2.573316 2 9 0 -3.574814 -1.117931 1.751755 3 9 0 -7.052549 -1.122853 -1.405409 4 8 0 -0.882031 0.262066 -1.288565 5 7 0 -2.111500 2.063633 0.702105 6 7 0 1.548882 -1.025125 0.243729 7 7 0 -1.791312 2.766981 -0.420117 8 7 0 -3.438893 3.816353 0.722303 9 7 0 8.657588 1.019050 -1.649284 10 6 0 -1.570866 -0.221841 -0.151415 11 6 0 -0.894436 -1.581162 0.257368 12 6 0 -1.432238 0.809478 1.004712 13 6 0 -3.057711 -0.467871 -0.480330 14 6 0 -0.816474 -2.551469 -0.935767 15 6 0 0.477238 -1.408291 0.870460 16 6 0 -3.986465 -0.899732 0.471611 17 6 0 -3.548647 -0.270445 -1.777058 18 6 0 2.662381 -0.996691 1.066521 19 6 0 -5.327289 -1.127109 0.195718 20 6 0 -4.886923 -0.485074 -2.106416 21 6 0 -3.094681 2.706112 1.362943 22 6 0 2.421631 -1.379293 2.364915 23 6 0 -5.754505 -0.909976 -1.108745 24 6 0 3.956494 -0.572111 0.501938 25 6 0 -2.618355 3.803197 -0.360745 26 6 0 5.141207 -0.601608 1.260331 27 6 0 4.020739 -0.122744 -0.829258 28 6 0 6.349476 -0.193835 0.713211 29 6 0 5.224568 0.286946 -1.387294 30 6 0 6.400547 0.255134 -0.618697 31 6 0 7.645244 0.676357 -1.187530 32 1 0 -1.536838 -2.021100 1.024841 33 1 0 -0.372161 1.022276 1.156668 34 1 0 -1.858024 0.424817 1.930458 35 1 0 -0.164093 -2.148534 -1.711283 36 1 0 -1.808307 -2.720570 -1.361901 37 1 0 -0.415542 -3.514103 -0.607323 38 1 0 -1.063161 1.220985 -1.357149 39 1 0 -2.850963 0.053155 -2.539706 40 1 0 -6.007480 -1.459898 0.969961 41 1 0 -5.254769 -0.328856 -3.113860 42 1 0 -3.515330 2.339357 2.288458 43 1 0 3.110586 -1.440115 3.194188 44 1 0 -2.621734 4.570516 -1.122351 45 1 0 5.125884 -0.950329 2.287138 46 1 0 3.111288 -0.098655 -1.417214 47 1 0 7.255667 -0.222248 1.308168 48 1 0 5.261010 0.632612 -2.414623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461953 0.000000 3 F 8.791922 4.697057 0.000000 4 O 4.670477 4.289407 6.325104 0.000000 5 N 5.155842 3.655872 6.245740 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148670 4.811333 7 N 6.018284 4.794835 6.616814 2.802783 1.362571 8 N 7.243390 5.042361 6.479308 4.818101 2.198729 9 N 9.386002 12.874991 15.857352 9.576401 11.072192 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395094 2.405733 3.868277 12 C 3.743448 2.977182 6.413305 2.421055 1.458037 13 C 5.063443 2.381633 4.152530 2.433030 2.949912 14 C 3.921544 4.109287 6.414837 2.836325 5.065460 15 C 1.767462 4.156936 7.871388 3.049441 4.334070 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437764 5.682281 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043234 3.873629 6.163559 4.230800 1.347638 22 C 1.724666 6.033377 10.200059 5.191932 5.930258 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999106 7.653794 11.186613 5.226191 6.618744 25 C 7.161400 5.440125 6.709648 4.051578 2.100627 26 C 4.725931 8.745119 12.492620 6.597135 7.747057 27 C 4.998996 8.083592 11.133278 4.939251 6.688025 28 C 6.103597 10.021180 13.600216 7.517289 8.756963 29 C 6.319292 9.447562 12.357810 6.107448 7.831992 30 C 6.796328 10.344669 13.546349 7.313325 8.801713 31 C 8.224167 11.736633 14.809110 8.537930 10.034406 32 H 2.779187 2.344668 6.093934 3.315639 4.137564 33 H 3.344886 3.897641 7.469498 2.610948 2.077584 34 H 3.487527 2.315032 6.364462 3.367663 2.063690 35 H 4.397714 4.968681 6.971112 2.550513 5.230601 36 H 4.790285 3.922226 5.482396 3.124017 5.219258 37 H 3.804451 4.613880 7.099639 3.865379 5.975117 38 H 5.275190 4.630790 6.431848 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492334 42 H 5.949256 3.499204 6.176040 4.903519 2.136183 43 H 2.456762 6.846823 11.160029 6.239670 6.764386 44 H 8.094934 6.444166 7.219882 4.649402 3.142203 45 H 4.455565 8.718765 12.727093 7.095815 7.998501 46 H 4.930761 7.468952 10.215317 4.011641 6.036929 47 H 6.801285 10.876504 14.591080 8.555683 9.661076 48 H 7.141970 9.924459 12.478938 6.256378 8.131158 6 7 8 9 10 6 N 0.000000 7 N 5.096827 0.000000 8 N 6.967556 2.262925 0.000000 9 N 7.635172 10.665159 12.640181 0.000000 10 C 3.245648 3.008962 4.534305 10.411757 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582169 2.447629 3.625978 10.435142 1.555464 13 C 4.696327 3.474429 4.466117 11.866996 1.542537 14 C 3.052187 5.431584 7.083462 10.149658 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754381 12.963487 2.585114 17 C 5.535153 3.762375 4.791740 12.274823 2.560604 18 C 1.384802 6.017532 7.778780 6.883409 4.472599 19 C 6.877094 5.295878 5.318003 14.268384 3.879526 20 C 6.872730 4.796069 5.347964 13.635437 3.858439 21 C 6.061142 2.209475 1.327229 12.248898 3.631556 22 C 2.320896 6.534285 8.002416 7.794421 4.859182 23 C 7.428453 5.449873 5.572520 14.550661 4.346590 24 C 2.463430 6.710960 8.602263 5.409236 5.576851 25 C 6.406555 1.327129 1.358841 11.685833 4.164371 26 C 3.757346 7.888669 9.665711 4.843276 6.869438 27 C 2.841773 6.503679 8.577292 4.845255 5.633414 28 C 4.894605 8.736319 10.577989 3.518501 7.967445 29 C 4.229945 7.503904 9.589717 3.519977 6.925618 30 C 5.091316 8.570611 10.549652 2.596134 7.999331 31 C 6.489158 9.695783 11.677548 1.164258 9.317563 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952238 2.746677 4.171377 9.455672 2.166980 34 H 4.068708 3.318942 3.932086 11.124107 2.198823 35 H 2.831678 5.336407 7.226793 9.373339 2.850324 36 H 4.089413 5.567806 7.052240 11.117657 2.786629 37 H 3.283027 6.432713 8.040158 10.195923 3.518752 38 H 3.798762 1.948932 4.087072 9.727234 1.947641 39 H 5.316844 3.602828 5.014781 11.583287 2.723637 40 H 7.603620 6.129837 5.873483 15.101981 4.740655 41 H 7.618914 5.369916 5.932649 14.054021 4.728495 42 H 6.414585 3.239055 2.154112 12.861919 4.036541 43 H 3.363978 7.402125 8.754219 7.763758 5.881603 44 H 7.111357 2.106056 2.153894 11.836962 5.001372 45 H 4.120201 8.306336 9.925994 5.643297 7.164056 46 H 2.461339 5.765549 7.925256 5.662558 4.851802 47 H 5.860464 9.683506 11.446709 3.500390 8.946400 48 H 4.857451 7.633402 9.780840 3.503115 7.247533 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475708 5.949105 4.304524 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712639 6.203898 21 C 4.944096 2.547404 3.670584 6.173851 5.470782 22 C 3.934312 4.636073 6.240937 4.770097 2.452530 23 C 5.092841 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585696 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630174 6.185319 26 C 6.196326 6.728051 8.382722 6.642196 4.749247 27 C 5.240868 5.828159 7.095444 5.413749 4.134982 28 C 7.389637 7.851539 9.486558 7.721943 5.998567 29 C 6.605827 7.092799 8.365912 6.689893 5.523444 30 C 7.573392 8.018433 9.486861 7.750029 6.330100 31 C 8.950433 9.339396 10.787151 9.059962 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673667 4.984172 40 H 5.163885 5.107262 3.433453 5.636476 6.485687 41 H 5.652075 5.733253 3.432473 5.420568 7.063702 42 H 5.134675 2.885795 3.969400 6.449778 5.656517 43 H 4.968401 5.521931 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097805 7.349588 7.022895 45 H 6.384526 6.910173 8.652333 6.947113 4.881251 46 H 4.587796 5.228198 6.250649 4.655684 3.726502 47 H 8.329166 8.754212 10.470187 8.695974 6.895316 48 H 7.066106 7.518158 8.611252 7.018632 6.151547 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819929 4.350353 6.851450 4.586996 5.043039 22 C 6.699125 7.350490 1.374835 8.050762 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849329 1.474364 9.305397 9.220473 25 C 4.968106 4.412023 7.277512 5.652954 5.155874 26 C 9.166534 9.211350 2.517585 10.535604 10.578845 27 C 8.149312 7.629925 2.490562 9.457534 9.006047 28 C 10.362834 10.206867 3.789997 11.725426 11.588433 29 C 9.471371 8.799540 3.772762 10.763232 10.166387 30 C 10.507736 10.030180 4.287297 11.837061 11.409129 31 C 11.854680 11.249318 5.719157 13.170135 12.619369 32 H 2.750310 3.868179 4.322568 3.981731 4.836033 33 H 4.150496 4.513085 3.645929 5.486035 5.770867 34 H 2.900505 4.133675 4.816755 4.177750 5.128205 35 H 4.575485 3.871273 4.126971 5.598085 5.022784 36 H 3.379585 3.033852 5.371782 4.165156 3.876806 37 H 4.555274 4.658964 4.314248 5.519770 5.604957 38 H 4.048149 2.928878 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416141 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743608 4.831211 7.126462 4.436118 5.401259 43 H 7.620536 8.392068 2.219117 8.960275 9.642026 44 H 5.858909 4.972194 7.981655 6.443622 5.626585 45 H 9.291587 9.603510 2.749709 10.661805 10.944226 46 H 7.388334 6.671861 2.678978 8.652678 8.037145 47 H 11.293553 11.236287 4.664379 12.664402 12.616297 48 H 9.807865 8.878742 4.639598 11.046382 10.213950 21 22 23 24 25 21 C 0.000000 22 C 6.937160 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823499 2.545197 9.849465 0.000000 25 C 2.097995 7.725858 5.710424 7.944569 0.000000 26 C 8.875888 3.036608 11.154558 1.406974 9.068682 27 C 7.964759 3.786661 9.810875 1.406464 7.727231 28 C 9.900704 4.422827 12.261270 2.431890 9.876823 29 C 9.089888 4.971104 11.047636 2.432116 8.656169 30 C 10.004677 5.234984 12.220595 2.813104 9.695148 31 C 11.223671 6.643168 13.493551 4.244979 10.761141 32 H 4.988759 4.228143 4.855461 5.705234 6.083746 33 H 3.207798 3.877199 6.151043 4.659183 3.883484 34 H 2.656257 4.664656 5.118691 6.069856 4.152248 35 H 6.450333 4.888056 5.757586 4.935858 6.578029 36 H 6.207126 5.794874 4.349118 6.428274 6.649664 37 H 7.053425 4.630461 5.961328 5.385209 7.645657 38 H 3.705614 5.723547 5.158625 5.645205 3.174786 39 H 4.725277 7.342170 3.377251 7.482247 4.343362 40 H 5.098477 8.544139 2.165047 10.014389 6.399775 41 H 5.823982 9.489337 2.146608 9.898512 5.621760 42 H 1.080756 7.005835 5.207020 8.215623 3.156844 43 H 7.684400 1.079839 9.868441 2.952490 8.541115 44 H 3.142669 8.543815 6.312704 8.506351 1.081126 45 H 9.044412 2.739168 11.398092 2.167362 9.464699 46 H 7.355952 4.052179 8.908180 2.149809 7.012088 47 H 10.756765 5.081669 13.250623 3.414228 10.792858 48 H 9.401435 5.912175 11.199396 3.414594 8.738159 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831303 6.158580 8.101232 7.540695 8.419296 33 H 5.748475 4.955052 6.845142 6.191593 7.043437 34 H 7.105762 6.517339 8.320304 7.822378 8.644708 35 H 6.274526 4.732295 7.219805 5.922348 7.075724 36 H 7.724108 6.403920 8.788623 7.648995 8.763130 37 H 6.545856 5.588485 7.650716 6.845961 7.788861 38 H 6.976191 5.284915 7.825298 6.356798 7.562085 39 H 8.873769 7.083563 9.761687 8.160693 9.451006 40 H 11.185446 10.275717 12.424298 11.608920 12.626334 41 H 11.282032 9.554943 12.219787 10.638456 11.933704 42 H 9.200107 8.519064 10.305963 9.700998 10.541355 43 H 2.926828 4.330354 4.266013 5.333070 5.313737 44 H 9.627631 8.138492 10.322350 8.943356 10.013878 45 H 1.084515 3.408543 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878562 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360245 3.261287 0.000000 34 H 10.004859 2.627892 1.778622 0.000000 35 H 8.321061 3.063828 4.280476 4.770096 0.000000 36 H 10.046847 2.501897 4.734407 4.553632 1.775594 37 H 9.103453 2.479984 4.867472 4.902671 1.773903 38 H 8.727068 4.050847 2.614621 3.474773 3.505338 39 H 10.601279 4.328446 4.554869 4.594172 3.571133 40 H 13.986251 4.506063 6.160591 4.657542 6.465946 41 H 13.081725 5.815114 6.625921 6.127891 5.585108 42 H 11.807052 4.952247 3.590984 2.557400 6.882579 43 H 6.651468 5.161604 4.726985 5.455462 5.940456 44 H 10.980872 7.016896 4.779593 5.204778 7.178612 45 H 4.589836 6.865261 5.949590 7.126936 6.738465 46 H 4.605448 5.591466 4.473898 6.014564 3.875125 47 H 2.681002 8.979103 7.730171 9.157800 8.238962 48 H 2.681835 8.067393 6.681210 8.342874 6.136872 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188715 4.731882 2.441004 0.000000 40 H 4.965877 6.162577 6.086778 4.956883 0.000000 41 H 4.546181 6.312420 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383240 4.731130 43 H 6.825908 5.584487 6.724306 8.405204 9.385452 44 H 7.340231 8.396047 3.701842 4.740042 7.225437 45 H 8.033196 6.757088 7.503313 9.377392 11.222585 46 H 5.574936 4.975916 4.378479 6.068893 9.523839 47 H 9.773766 8.564629 8.853798 10.817853 13.325060 48 H 7.894764 7.258431 6.438911 8.133605 11.950434 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681636 0.000000 44 H 5.907862 4.172553 9.360539 0.000000 45 H 11.718146 9.246222 2.263638 10.105935 0.000000 46 H 8.539467 7.974207 4.802556 7.399705 4.301879 47 H 13.269390 11.114728 4.714018 11.244601 2.454477 48 H 10.582767 10.102282 6.354470 8.905880 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286207633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3288 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1456 731. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.24D-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 0.000000522 -0.000002223 -0.000001586 2 9 0.000000330 -0.000002010 -0.000000529 3 9 -0.000000102 0.000000381 -0.000000092 4 8 -0.000000206 0.000001062 0.000000425 5 7 -0.000000262 -0.000000821 0.000002205 6 7 0.000000136 -0.000000062 -0.000001015 7 7 -0.000000362 0.000000120 0.000002755 8 7 -0.000000423 -0.000001115 0.000003998 9 7 -0.000000309 0.000002531 -0.000000056 10 6 -0.000000033 -0.000000064 0.000000058 11 6 0.000000231 -0.000000384 -0.000001227 12 6 0.000000016 -0.000001097 0.000000982 13 6 -0.000000064 0.000000048 0.000000016 14 6 0.000000172 0.000000745 -0.000002102 15 6 0.000000248 -0.000000697 -0.000001265 16 6 0.000000292 -0.000000893 -0.000000231 17 6 -0.000000162 0.000001146 0.000000312 18 6 0.000000309 -0.000000625 -0.000001119 19 6 0.000000121 -0.000000848 -0.000000254 20 6 -0.000000138 0.000001305 0.000000205 21 6 -0.000000154 -0.000001636 0.000002895 22 6 0.000000435 -0.000001833 -0.000001468 23 6 -0.000000032 0.000000287 -0.000000055 24 6 0.000000117 0.000000024 -0.000000929 25 6 -0.000000469 -0.000000025 0.000003774 26 6 0.000000120 -0.000000541 -0.000001059 27 6 -0.000000103 0.000001205 -0.000000448 28 6 0.000000106 0.000000088 -0.000000782 29 6 -0.000000298 0.000001878 -0.000000320 30 6 -0.000000097 0.000001341 -0.000000504 31 6 -0.000000193 0.000002000 -0.000000240 32 1 0.000000359 -0.000001124 -0.000001552 33 1 -0.000000000 -0.000001085 0.000001049 34 1 0.000000171 -0.000001967 0.000000683 35 1 0.000000044 0.000001500 -0.000001824 36 1 0.000000166 0.000000992 -0.000002138 37 1 0.000000346 0.000000486 -0.000003021 38 1 -0.000000307 0.000001065 0.000001306 39 1 -0.000000345 0.000001910 0.000000485 40 1 0.000000274 -0.000001618 -0.000000489 41 1 -0.000000352 0.000002141 0.000000418 42 1 -0.000000009 -0.000002475 0.000002567 43 1 0.000000552 -0.000002495 -0.000001590 44 1 -0.000000704 0.000000688 0.000004491 45 1 0.000000382 -0.000001449 -0.000001401 46 1 -0.000000155 0.000001652 -0.000000375 47 1 0.000000204 -0.000000312 -0.000000975 48 1 -0.000000374 0.000002806 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004491 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000024 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= 9.09D-12 DEPred=-2.58D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00089 0.00240 0.00324 0.00458 0.00499 Eigenvalues --- 0.00728 0.00962 0.01299 0.01364 0.01472 Eigenvalues --- 0.01743 0.01783 0.01866 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02106 0.02117 0.02129 Eigenvalues --- 0.02132 0.02145 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02252 0.02386 Eigenvalues --- 0.02444 0.02489 0.02891 0.03770 0.04174 Eigenvalues --- 0.04756 0.04897 0.05359 0.05498 0.05516 Eigenvalues --- 0.05622 0.05832 0.05872 0.06515 0.07179 Eigenvalues --- 0.07978 0.08247 0.08322 0.09430 0.12489 Eigenvalues --- 0.14442 0.15336 0.15427 0.15979 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16031 0.16082 0.16112 0.16188 0.17241 Eigenvalues --- 0.18054 0.18958 0.19625 0.20446 0.21952 Eigenvalues --- 0.22365 0.22702 0.22966 0.23906 0.23953 Eigenvalues --- 0.24081 0.24300 0.24823 0.24966 0.24997 Eigenvalues --- 0.25185 0.25418 0.25765 0.26027 0.26364 Eigenvalues --- 0.26851 0.27767 0.28457 0.29150 0.30392 Eigenvalues --- 0.30961 0.31658 0.32635 0.34258 0.34422 Eigenvalues --- 0.34542 0.34643 0.34685 0.34822 0.35090 Eigenvalues --- 0.35237 0.35433 0.35451 0.35513 0.35533 Eigenvalues --- 0.35615 0.35658 0.35708 0.35909 0.36098 Eigenvalues --- 0.36121 0.40724 0.41124 0.41196 0.41768 Eigenvalues --- 0.42139 0.42700 0.43923 0.44287 0.45015 Eigenvalues --- 0.45613 0.46131 0.46420 0.46847 0.47140 Eigenvalues --- 0.47214 0.47992 0.48330 0.49366 0.50520 Eigenvalues --- 0.51329 0.53177 0.53740 0.55053 0.59419 Eigenvalues --- 0.62495 0.63067 1.25563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.42281973D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.91422196D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 0.00000 0.00000 0.00000 0.00000 2.62617 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A5 2.27600 -0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 -0.00000 0.00000 -0.00000 -0.00000 1.79236 A8 1.79263 -0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 0.00000 0.00000 1.87044 A10 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 -0.00000 0.00000 -0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 -0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 0.00000 0.00000 2.10926 A29 2.02754 0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89607 -0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 -0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 0.00000 0.00000 0.00000 2.10678 A38 2.19722 0.00000 0.00000 -0.00000 -0.00000 2.19722 A39 2.08116 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10459 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A61 2.08476 0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 -0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A64 2.08810 0.00000 0.00000 0.00000 0.00000 2.08811 A65 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A66 2.00372 -0.00000 0.00000 0.00000 0.00000 2.00372 A67 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12304 A68 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A71 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A72 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A75 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A76 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A77 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A78 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A79 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A80 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A81 2.08840 -0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A83 2.09846 0.00000 0.00000 -0.00000 -0.00000 2.09846 A84 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 A85 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.11370 -0.00000 0.00000 -0.00000 -0.00000 3.11370 D3 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D4 3.13500 0.00000 0.00000 -0.00001 -0.00001 3.13499 D5 -2.79323 -0.00000 0.00000 -0.00000 -0.00000 -2.79323 D6 -0.71566 0.00000 0.00000 -0.00000 -0.00000 -0.71566 D7 1.40947 0.00000 0.00000 -0.00000 -0.00000 1.40947 D8 3.12109 -0.00000 0.00000 0.00000 0.00000 3.12109 D9 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D10 -0.99103 0.00000 0.00000 0.00000 0.00000 -0.99103 D11 1.09866 0.00000 0.00000 -0.00000 -0.00000 1.09866 D12 -3.12750 0.00000 0.00000 -0.00000 -0.00000 -3.12751 D13 2.12701 -0.00000 0.00000 -0.00000 -0.00000 2.12701 D14 -2.06648 -0.00000 0.00000 -0.00000 -0.00000 -2.06648 D15 -0.00946 0.00000 0.00000 -0.00000 -0.00000 -0.00946 D16 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D17 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D18 -3.12337 0.00000 0.00000 0.00000 0.00000 -3.12337 D19 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D20 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D21 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D22 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00469 D23 -3.13416 -0.00000 0.00000 0.00000 0.00000 -3.13416 D24 0.00591 -0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D26 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D27 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D28 -0.00784 0.00000 0.00000 0.00000 0.00000 -0.00784 D29 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D30 -0.91889 0.00000 0.00000 -0.00000 -0.00000 -0.91889 D31 1.25551 -0.00000 0.00000 -0.00000 -0.00000 1.25551 D32 -2.98037 0.00000 0.00000 -0.00000 -0.00000 -2.98037 D33 -2.98659 -0.00000 0.00000 -0.00000 -0.00000 -2.98659 D34 -0.81219 -0.00000 0.00000 -0.00000 -0.00000 -0.81219 D35 1.23511 0.00000 0.00000 -0.00000 -0.00000 1.23511 D36 1.17542 0.00000 0.00000 -0.00000 -0.00000 1.17542 D37 -2.93337 0.00000 0.00000 -0.00000 -0.00000 -2.93337 D38 -0.88606 0.00000 0.00000 -0.00000 -0.00000 -0.88606 D39 1.15145 0.00000 0.00000 0.00000 0.00000 1.15145 D40 -0.93476 0.00000 0.00000 0.00000 0.00000 -0.93476 D41 -3.03480 -0.00000 0.00000 0.00000 0.00000 -3.03480 D42 -3.08492 0.00000 0.00000 0.00000 0.00000 -3.08492 D43 1.11206 0.00000 0.00000 0.00000 0.00000 1.11206 D44 -0.98799 0.00000 0.00000 0.00000 0.00000 -0.98799 D45 -0.97518 -0.00000 0.00000 0.00000 0.00000 -0.97518 D46 -3.06138 -0.00000 0.00000 0.00000 0.00000 -3.06138 D47 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-3.13781 D102 0.00917 0.00000 0.00000 0.00001 0.00001 0.00918 D103 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D104 -3.13314 0.00000 0.00000 0.00001 0.00001 -3.13313 D105 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D106 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D108 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D111 3.13459 -0.00000 0.00000 -0.00001 -0.00001 3.13459 D112 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D113 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D114 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.437022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788622 2.573327 2 9 0 -3.574815 -1.117918 1.751760 3 9 0 -7.052545 -1.122870 -1.405410 4 8 0 -0.882030 0.262062 -1.288565 5 7 0 -2.111505 2.063638 0.702094 6 7 0 1.548882 -1.025122 0.243735 7 7 0 -1.791317 2.766980 -0.420132 8 7 0 -3.438901 3.816356 0.722281 9 7 0 8.657588 1.019051 -1.649284 10 6 0 -1.570866 -0.221839 -0.151414 11 6 0 -0.894436 -1.581157 0.257378 12 6 0 -1.432240 0.809486 1.004708 13 6 0 -3.057710 -0.467873 -0.480329 14 6 0 -0.816472 -2.551471 -0.935751 15 6 0 0.477238 -1.408283 0.870469 16 6 0 -3.986465 -0.899729 0.471613 17 6 0 -3.548644 -0.270457 -1.777059 18 6 0 2.662382 -0.996686 1.066526 19 6 0 -5.327287 -1.127111 0.195720 20 6 0 -4.886920 -0.485091 -2.106418 21 6 0 -3.094688 2.706118 1.362926 22 6 0 2.421634 -1.379280 2.364922 23 6 0 -5.754503 -0.909988 -1.108745 24 6 0 3.956495 -0.572111 0.501940 25 6 0 -2.618363 3.803195 -0.360767 26 6 0 5.141222 -0.601678 1.260309 27 6 0 4.020728 -0.122677 -0.829234 28 6 0 6.349490 -0.193905 0.713189 29 6 0 5.224556 0.287014 -1.387270 30 6 0 6.400548 0.255133 -0.618696 31 6 0 7.645244 0.676357 -1.187529 32 1 0 -1.536838 -2.021092 1.024853 33 1 0 -0.372163 1.022287 1.156663 34 1 0 -1.858026 0.424830 1.930456 35 1 0 -0.164091 -2.148540 -1.711270 36 1 0 -1.808305 -2.720576 -1.361885 37 1 0 -0.415539 -3.514103 -0.607302 38 1 0 -1.063163 1.220981 -1.357156 39 1 0 -2.850960 0.053137 -2.539708 40 1 0 -6.007480 -1.459896 0.969964 41 1 0 -5.254764 -0.328882 -3.113864 42 1 0 -3.515337 2.339368 2.288444 43 1 0 3.110588 -1.440093 3.194196 44 1 0 -2.621742 4.570509 -1.122377 45 1 0 5.125909 -0.950460 2.287096 46 1 0 3.111266 -0.098537 -1.417172 47 1 0 7.255692 -0.222374 1.308128 48 1 0 5.260988 0.632733 -2.414582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670477 4.289407 6.325105 0.000000 5 N 5.155844 3.655869 6.245741 2.952966 0.000000 6 N 2.575545 5.341818 8.758641 3.148669 4.811337 7 N 6.018285 4.794832 6.616814 2.802783 1.362571 8 N 7.243392 5.042356 6.479309 4.818101 2.198729 9 N 9.386001 12.874992 15.857351 9.576401 11.072195 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395092 2.405733 3.868277 12 C 3.743450 2.977180 6.413306 2.421054 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949911 14 C 3.921544 4.109287 6.414833 2.836326 5.065459 15 C 1.767462 4.156936 7.871386 3.049441 4.334071 16 C 5.265858 1.362291 3.601924 3.753066 3.514277 17 C 6.307832 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275896 10.025278 4.437765 5.682288 19 C 6.567853 2.343609 2.353752 4.888069 4.558349 20 C 7.448394 4.124030 2.363918 4.155269 4.699647 21 C 6.043235 3.873625 6.163560 4.230800 1.347638 22 C 1.724666 6.033380 10.200059 5.191932 5.930264 23 C 7.533843 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653796 11.186612 5.226192 6.618751 25 C 7.161401 5.440121 6.709648 4.051578 2.100627 26 C 4.725930 8.745131 12.492624 6.597148 7.747100 27 C 4.998995 8.083582 11.133272 4.939235 6.687991 28 C 6.103596 10.021191 13.600220 7.517301 8.757001 29 C 6.319291 9.447554 12.357804 6.107435 7.831962 30 C 6.796326 10.344670 13.546348 7.313325 8.801717 31 C 8.224166 11.736634 14.809109 8.537930 10.034410 32 H 2.779189 2.344668 6.093932 3.315639 4.137564 33 H 3.344888 3.897640 7.469499 2.610947 2.077584 34 H 3.487528 2.315031 6.364465 3.367663 2.063690 35 H 4.397714 4.968681 6.971108 2.550514 5.230601 36 H 4.790285 3.922226 5.482392 3.124019 5.219257 37 H 3.804450 4.613881 7.099635 3.865379 5.975116 38 H 5.275190 4.630788 6.431848 0.978284 2.459594 39 H 6.524485 4.506887 4.508098 2.342156 3.885638 40 H 6.961870 2.577986 2.616897 5.859721 5.259816 41 H 8.404968 5.207600 2.604084 4.775116 5.492336 42 H 5.949257 3.499200 6.176042 4.903519 2.136183 43 H 2.456763 6.846827 11.160031 6.239669 6.764389 44 H 8.094935 6.444162 7.219882 4.649402 3.142203 45 H 4.455563 8.718785 12.727099 7.095836 7.998573 46 H 4.930760 7.468932 10.215305 4.011606 6.036856 47 H 6.801284 10.876520 14.591088 8.555700 9.661134 48 H 7.141969 9.924444 12.478929 6.256355 8.131101 6 7 8 9 10 6 N 0.000000 7 N 5.096831 0.000000 8 N 6.967560 2.262925 0.000000 9 N 7.635173 10.665162 12.640185 0.000000 10 C 3.245649 3.008961 4.534304 10.411758 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572392 12 C 3.582172 2.447629 3.625978 10.435143 1.555464 13 C 4.696327 3.474428 4.466116 11.866996 1.542537 14 C 3.052185 5.431584 7.083461 10.149659 2.571280 15 C 1.299242 4.923902 6.531076 8.897147 2.578105 16 C 5.541454 4.365620 4.754379 12.963487 2.585114 17 C 5.535152 3.762376 4.791741 12.274822 2.560604 18 C 1.384802 6.017539 7.778788 6.883408 4.472601 19 C 6.877094 5.295876 5.318001 14.268384 3.879525 20 C 6.872728 4.796069 5.347966 13.635436 3.858439 21 C 6.061146 2.209475 1.327229 12.248902 3.631555 22 C 2.320896 6.534290 8.002422 7.794419 4.859184 23 C 7.428451 5.449873 5.572521 14.550661 4.346590 24 C 2.463430 6.710968 8.602272 5.409236 5.576853 25 C 6.406558 1.327129 1.358841 11.685837 4.164370 26 C 3.757344 7.888715 9.665765 4.843276 6.869452 27 C 2.841776 6.503641 8.577252 4.845255 5.633400 28 C 4.894604 8.736361 10.578038 3.518502 7.967457 29 C 4.229947 7.503870 9.589679 3.519977 6.925607 30 C 5.091317 8.570616 10.549658 2.596134 7.999332 31 C 6.489158 9.695787 11.677553 1.164258 9.317563 32 H 3.335231 5.007831 6.146966 10.969038 2.149900 33 H 2.952243 2.746676 4.171377 9.455673 2.166980 34 H 4.068711 3.318942 3.932086 11.124107 2.198823 35 H 2.831676 5.336407 7.226793 9.373340 2.850324 36 H 4.089411 5.567805 7.052239 11.117658 2.786630 37 H 3.283024 6.432713 8.040158 10.195923 3.518752 38 H 3.798764 1.948932 4.087073 9.727235 1.947641 39 H 5.316842 3.602830 5.014784 11.583286 2.723637 40 H 7.603620 6.129834 5.873480 15.101982 4.740655 41 H 7.618912 5.369917 5.932652 14.054019 4.728495 42 H 6.414588 3.239055 2.154112 12.861922 4.036540 43 H 3.363978 7.402128 8.754223 7.763755 5.881604 44 H 7.111361 2.106056 2.153894 11.836966 5.001371 45 H 4.120196 8.306410 9.926084 5.643298 7.164078 46 H 2.461344 5.765465 7.925171 5.662558 4.851774 47 H 5.860462 9.683568 11.446784 3.500390 8.946418 48 H 4.857454 7.633338 9.780768 3.503115 7.247514 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542315 2.545414 0.000000 14 C 1.539852 3.929451 3.093854 0.000000 15 C 1.512367 2.929612 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841585 4.510250 17 C 3.591893 3.658370 1.400535 3.657265 4.950937 18 C 3.694223 4.475714 5.949105 4.304521 2.232197 19 C 4.456471 4.424507 2.458174 4.863793 5.850373 20 C 4.767475 4.825955 2.447544 4.712635 6.203896 21 C 4.944096 2.547404 3.670583 6.173851 5.470783 22 C 3.934312 4.636078 6.240939 4.770095 2.452530 23 C 5.092839 5.109328 2.804116 5.206586 6.557452 24 C 4.960798 5.585701 7.083417 5.363398 3.597253 25 C 5.687291 3.497670 4.295270 6.630173 6.185320 26 C 6.196322 6.728084 8.382732 6.642175 4.749245 27 C 5.240870 5.828133 7.095433 5.413768 4.134984 28 C 7.389634 7.851567 9.486567 7.721926 5.998566 29 C 6.605830 7.092776 8.365902 6.689910 5.523445 30 C 7.573392 8.018436 9.486861 7.750028 6.330100 31 C 8.950434 9.339398 10.787151 9.059962 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165016 2.590571 34 H 2.784184 1.089157 2.836907 4.261261 3.152353 35 H 2.175063 4.211254 3.565513 1.090588 2.761279 36 H 2.180698 4.266559 2.722650 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784521 3.892006 2.134301 3.673663 4.984171 40 H 5.163885 5.107262 3.433453 5.636475 6.485687 41 H 5.652073 5.733254 3.432473 5.420563 7.063700 42 H 5.134674 2.885794 3.969399 6.449776 5.656518 43 H 4.968401 5.521934 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097803 7.349587 7.022896 45 H 6.384519 6.910227 8.652349 6.947076 4.881247 46 H 4.587802 5.228141 6.250628 4.655726 3.726505 47 H 8.329163 8.754254 10.470201 8.695949 6.895315 48 H 7.066110 7.518117 8.611237 7.018662 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676113 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204953 2.430216 0.000000 21 C 3.819927 4.350355 6.851458 4.586994 5.043041 22 C 6.699128 7.350491 1.374835 8.050764 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949772 7.849328 1.474364 9.305397 9.220471 25 C 4.968104 4.412023 7.277519 5.652952 5.155875 26 C 9.166544 9.211356 2.517584 10.535612 10.578850 27 C 8.149303 7.629915 2.490562 9.457526 9.006038 28 C 10.362843 10.206873 3.789996 11.725433 11.588437 29 C 9.471363 8.799532 3.772762 10.763225 10.166379 30 C 10.507736 10.030179 4.287296 11.837061 11.409127 31 C 11.854681 11.249318 5.719156 13.170135 12.619368 32 H 2.750309 3.868177 4.322568 3.981730 4.836031 33 H 4.150496 4.513086 3.645936 5.486035 5.770867 34 H 2.900505 4.133677 4.816759 4.177751 5.128207 35 H 4.575483 3.871269 4.126969 5.598082 5.022779 36 H 3.379583 3.033848 5.371780 4.165154 3.876802 37 H 4.555274 4.658961 4.314242 5.519769 5.604953 38 H 4.048148 2.928878 4.967088 5.109571 4.253610 39 H 3.356394 1.083103 6.671131 3.873984 2.150015 40 H 2.155607 3.873857 8.682764 1.082987 3.416141 41 H 3.845789 2.168249 8.977907 3.405257 1.083817 42 H 3.743606 4.831212 7.126469 4.436117 5.401261 43 H 7.620539 8.392068 2.219116 8.960277 9.642026 44 H 5.858906 4.972194 7.981662 6.443620 5.626586 45 H 9.291604 9.603521 2.749707 10.661818 10.944234 46 H 7.388315 6.671842 2.678978 8.652662 8.037130 47 H 11.293567 11.236297 4.664378 12.664414 12.616305 48 H 9.807851 8.878728 4.639598 11.046370 10.213938 21 22 23 24 25 21 C 0.000000 22 C 6.937166 0.000000 23 C 5.124451 8.895831 0.000000 24 C 7.823508 2.545196 9.849465 0.000000 25 C 2.097994 7.725864 5.710423 7.944578 0.000000 26 C 8.875937 3.036609 11.154563 1.406973 9.068734 27 C 7.964722 3.786659 9.810867 1.406464 7.727189 28 C 9.900747 4.422826 12.261275 2.431890 9.876870 29 C 9.089855 4.971102 11.047630 2.432116 8.656131 30 C 10.004682 5.234983 12.220594 2.813104 9.695155 31 C 11.223676 6.643166 13.493551 4.244979 10.761147 32 H 4.988758 4.228144 4.855460 5.705233 6.083745 33 H 3.207799 3.877205 6.151043 4.659191 3.883484 34 H 2.656257 4.664660 5.118693 6.069860 4.152248 35 H 6.450333 4.888054 5.757582 4.935855 6.578028 36 H 6.207124 5.794872 4.349114 6.428271 6.649663 37 H 7.053424 4.630457 5.961325 5.385204 7.645656 38 H 3.705614 5.723550 5.158624 5.645209 3.174786 39 H 4.725280 7.342170 3.377251 7.482246 4.343365 40 H 5.098475 8.544142 2.165047 10.014390 6.399772 41 H 5.823985 9.489336 2.146608 9.898510 5.621762 42 H 1.080756 7.005841 5.207021 8.215631 3.156844 43 H 7.684404 1.079839 9.868442 2.952489 8.541118 44 H 3.142669 8.543821 6.312703 8.506360 1.081126 45 H 9.044493 2.739169 11.398102 2.167361 9.464784 46 H 7.355875 4.052176 8.908167 2.149809 7.012000 47 H 10.756832 5.081670 13.250632 3.414228 10.792931 48 H 9.401373 5.912172 11.199385 3.414594 8.738086 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831299 6.158583 8.101229 7.540698 8.419296 33 H 5.748515 4.955020 6.845175 6.191566 7.043440 34 H 7.105792 6.517315 8.320330 7.822356 8.644710 35 H 6.274505 4.732316 7.219788 5.922366 7.075723 36 H 7.724089 6.403938 8.788607 7.649011 8.763130 37 H 6.545822 5.588514 7.650689 6.845985 7.788859 38 H 6.976216 5.284890 7.825321 6.356776 7.562087 39 H 8.873775 7.083553 9.761693 8.160684 9.451005 40 H 11.185454 10.275710 12.424306 11.608914 12.626335 41 H 11.282035 9.554936 12.219790 10.638449 11.933702 42 H 9.200153 8.519029 10.306004 9.700967 10.541360 43 H 2.926829 4.330349 4.266013 5.333065 5.313734 44 H 9.627685 8.138448 10.322401 8.943316 10.013885 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360247 3.261287 0.000000 34 H 10.004860 2.627891 1.778622 0.000000 35 H 8.321062 3.063828 4.280477 4.770096 0.000000 36 H 10.046848 2.501897 4.734407 4.553632 1.775594 37 H 9.103453 2.479984 4.867473 4.902670 1.773903 38 H 8.727069 4.050847 2.614621 3.474774 3.505339 39 H 10.601278 4.328445 4.554870 4.594174 3.571128 40 H 13.986251 4.506062 6.160591 4.657543 6.465944 41 H 13.081723 5.815112 6.625922 6.127893 5.585103 42 H 11.807056 4.952245 3.590985 2.557400 6.882578 43 H 6.651464 5.161606 4.726988 5.455465 5.940456 44 H 10.980878 7.016895 4.779593 5.204777 7.178612 45 H 4.589837 6.865253 5.949656 7.126987 6.738429 46 H 4.605449 5.591473 4.473830 6.014514 3.875174 47 H 2.681002 8.979098 7.730220 9.157839 8.238936 48 H 2.681835 8.067399 6.681163 8.342837 6.136906 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188712 4.731878 2.441005 0.000000 40 H 4.965874 6.162575 6.086777 4.956883 0.000000 41 H 4.546176 6.312415 4.801835 2.500773 4.303885 42 H 6.468531 7.228915 4.533690 5.383242 4.731128 43 H 6.825907 5.584485 6.724307 8.405203 9.385455 44 H 7.340230 8.396046 3.701842 4.740044 7.225434 45 H 8.033162 6.757030 7.503354 9.377402 11.222598 46 H 5.574973 4.975976 4.378422 6.068874 9.523825 47 H 9.773742 8.564587 8.853832 10.817863 13.325072 48 H 7.894793 7.258476 6.438871 8.133590 11.950423 41 42 43 44 45 41 H 0.000000 42 H 6.271371 0.000000 43 H 10.535916 7.681640 0.000000 44 H 5.907864 4.172553 9.360542 0.000000 45 H 11.718152 9.246302 2.263645 10.106023 0.000000 46 H 8.539454 7.974135 4.802550 7.399613 4.301879 47 H 13.269395 11.114792 4.714019 11.244678 2.454479 48 H 10.582756 10.102224 6.354464 8.905802 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286466102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3496 3333. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3164 597. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000002293 -0.000001592 2 9 0.000000357 -0.000002030 -0.000000384 3 9 0.000000042 0.000000413 -0.000000067 4 8 -0.000000161 0.000000938 0.000000379 5 7 -0.000000217 -0.000001105 0.000002386 6 7 -0.000000049 -0.000000079 -0.000000878 7 7 -0.000000298 0.000000397 0.000002560 8 7 -0.000000143 -0.000001254 0.000003762 9 7 -0.000000599 0.000002435 0.000000086 10 6 0.000000093 -0.000000155 0.000000127 11 6 0.000000191 -0.000000244 -0.000001205 12 6 0.000000095 -0.000001253 0.000000898 13 6 0.000000136 0.000000083 0.000000071 14 6 0.000000226 0.000000698 -0.000002130 15 6 0.000000552 -0.000000672 -0.000001421 16 6 -0.000000112 -0.000000981 -0.000000186 17 6 -0.000000325 0.000001190 0.000000068 18 6 0.000000069 -0.000000692 -0.000001264 19 6 0.000000047 -0.000000802 -0.000000505 20 6 -0.000000395 0.000001227 0.000000320 21 6 -0.000000326 -0.000001306 0.000002864 22 6 0.000000413 -0.000001846 -0.000001308 23 6 0.000000129 0.000000281 0.000000099 24 6 0.000000144 0.000000003 -0.000000806 25 6 -0.000000761 0.000000080 0.000003963 26 6 0.000000456 -0.000000462 -0.000001088 27 6 -0.000000166 0.000001269 -0.000000677 28 6 -0.000000026 0.000000147 -0.000000904 29 6 -0.000000082 0.000001849 -0.000000250 30 6 -0.000000229 0.000001257 -0.000000303 31 6 0.000000177 0.000002119 -0.000000448 32 1 0.000000365 -0.000001126 -0.000001501 33 1 0.000000050 -0.000001072 0.000001051 34 1 0.000000110 -0.000001991 0.000000730 35 1 0.000000040 0.000001514 -0.000001807 36 1 0.000000132 0.000000982 -0.000002155 37 1 0.000000338 0.000000480 -0.000003026 38 1 -0.000000347 0.000001177 0.000001316 39 1 -0.000000241 0.000001950 0.000000452 40 1 0.000000347 -0.000001598 -0.000000520 41 1 -0.000000318 0.000002150 0.000000432 42 1 -0.000000020 -0.000002520 0.000002642 43 1 0.000000591 -0.000002481 -0.000001547 44 1 -0.000000683 0.000000638 0.000004519 45 1 0.000000364 -0.000001431 -0.000001339 46 1 -0.000000209 0.000001608 -0.000000396 47 1 0.000000157 -0.000000279 -0.000000988 48 1 -0.000000384 0.000002787 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004519 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000070 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= 1.86D-11 DEPred=-8.44D-12 R=-2.21D+00 Trust test=-2.21D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00239 0.00336 0.00425 0.00500 Eigenvalues --- 0.00736 0.00961 0.01297 0.01374 0.01471 Eigenvalues --- 0.01743 0.01777 0.01871 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02108 0.02117 0.02129 Eigenvalues --- 0.02133 0.02145 0.02162 0.02170 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02252 0.02386 Eigenvalues --- 0.02444 0.02482 0.02892 0.03771 0.04232 Eigenvalues --- 0.04760 0.04902 0.05355 0.05494 0.05517 Eigenvalues --- 0.05621 0.05825 0.05868 0.06516 0.07185 Eigenvalues --- 0.07973 0.08247 0.08345 0.09430 0.12512 Eigenvalues --- 0.14454 0.15330 0.15405 0.15978 0.15999 Eigenvalues --- 0.16002 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16030 0.16079 0.16113 0.16175 0.17237 Eigenvalues --- 0.18068 0.18942 0.19582 0.20289 0.21957 Eigenvalues --- 0.22367 0.22700 0.23013 0.23894 0.23972 Eigenvalues --- 0.24057 0.24305 0.24834 0.24963 0.24996 Eigenvalues --- 0.25175 0.25414 0.25769 0.26010 0.26370 Eigenvalues --- 0.26867 0.27762 0.28437 0.29149 0.30416 Eigenvalues --- 0.30943 0.31667 0.32537 0.34266 0.34420 Eigenvalues --- 0.34543 0.34641 0.34693 0.34823 0.35090 Eigenvalues --- 0.35215 0.35433 0.35449 0.35515 0.35533 Eigenvalues --- 0.35616 0.35664 0.35705 0.35915 0.36089 Eigenvalues --- 0.36113 0.40835 0.41165 0.41238 0.41767 Eigenvalues --- 0.42201 0.42783 0.43932 0.44214 0.44932 Eigenvalues --- 0.45631 0.46144 0.46457 0.46795 0.47124 Eigenvalues --- 0.47182 0.48032 0.48585 0.49411 0.50708 Eigenvalues --- 0.51310 0.53202 0.53771 0.55087 0.59323 Eigenvalues --- 0.62472 0.63298 1.25830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.10193792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.32963 0.67037 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 -0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 -0.00000 0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 -0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 -0.00000 0.00000 -0.00000 0.00000 2.06602 R29 2.62231 -0.00000 -0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62617 -0.00000 -0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 -0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 -0.00000 0.00000 2.04233 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R42 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 -0.00000 -0.00000 0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R47 2.65784 -0.00000 -0.00000 0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 -0.00000 0.00000 0.00000 2.04925 R49 2.65551 -0.00000 -0.00000 0.00000 -0.00000 2.65551 R50 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 -0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 -0.00000 0.00000 -0.00000 0.00000 1.87702 A3 2.10072 0.00000 0.00000 -0.00000 0.00000 2.10072 A4 1.90627 -0.00000 -0.00000 0.00000 -0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 -0.00000 0.00000 -0.00000 0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 0.00000 -0.00000 0.00000 0.00000 1.87044 A10 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A11 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 -0.00000 -0.00000 -0.00000 -0.00000 1.91943 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 0.00000 0.00000 -0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 -0.00000 0.00000 1.97877 A17 1.85209 0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A19 1.89665 -0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 0.00000 -0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 -0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A25 1.94201 -0.00000 -0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 0.00000 0.00000 -0.00000 0.00000 2.14637 A28 2.10926 -0.00000 -0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 -0.00000 0.00000 0.00000 0.00000 2.02754 A30 1.92673 -0.00000 -0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 -0.00000 0.00000 -0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A35 1.88996 -0.00000 -0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 0.00000 -0.00000 0.00000 -0.00000 1.97861 A37 2.10678 -0.00000 -0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 -0.00000 0.00000 0.00000 0.00000 2.19722 A39 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A40 2.04043 0.00000 -0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 -0.00000 -0.00000 -0.00000 -0.00000 2.16160 A42 2.13325 -0.00000 -0.00000 -0.00000 -0.00000 2.13325 A43 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A45 1.99831 -0.00000 -0.00000 0.00000 -0.00000 1.99830 A46 2.07621 -0.00000 -0.00000 -0.00000 -0.00000 2.07621 A47 2.20867 0.00000 0.00000 0.00000 0.00000 2.20867 A48 2.04661 0.00000 -0.00000 -0.00000 -0.00000 2.04661 A49 2.11190 -0.00000 -0.00000 -0.00000 -0.00000 2.11190 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06786 0.00000 -0.00000 -0.00000 -0.00000 2.06786 A52 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A53 2.09422 0.00000 0.00000 -0.00000 0.00000 2.09422 A54 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A55 2.14374 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3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 -0.00000 0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D119 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D121 0.00105 0.00000 -0.00000 0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.020789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788634 2.573320 2 9 0 -3.574814 -1.117927 1.751756 3 9 0 -7.052548 -1.122858 -1.405409 4 8 0 -0.882031 0.262064 -1.288565 5 7 0 -2.111502 2.063634 0.702102 6 7 0 1.548882 -1.025124 0.243731 7 7 0 -1.791313 2.766980 -0.420121 8 7 0 -3.438896 3.816354 0.722296 9 7 0 8.657588 1.019050 -1.649285 10 6 0 -1.570866 -0.221841 -0.151415 11 6 0 -0.894436 -1.581161 0.257371 12 6 0 -1.432239 0.809480 1.004711 13 6 0 -3.057710 -0.467872 -0.480329 14 6 0 -0.816474 -2.551470 -0.935762 15 6 0 0.477238 -1.408288 0.870463 16 6 0 -3.986465 -0.899731 0.471611 17 6 0 -3.548646 -0.270448 -1.777058 18 6 0 2.662381 -0.996689 1.066523 19 6 0 -5.327288 -1.127110 0.195719 20 6 0 -4.886922 -0.485079 -2.106416 21 6 0 -3.094684 2.706113 1.362937 22 6 0 2.421632 -1.379288 2.364918 23 6 0 -5.754505 -0.909979 -1.108745 24 6 0 3.956494 -0.572111 0.501939 25 6 0 -2.618358 3.803196 -0.360752 26 6 0 5.141212 -0.601630 1.260324 27 6 0 4.020736 -0.122722 -0.829250 28 6 0 6.349480 -0.193857 0.713203 29 6 0 5.224564 0.286968 -1.387286 30 6 0 6.400548 0.255133 -0.618697 31 6 0 7.645244 0.676356 -1.187530 32 1 0 -1.536838 -2.021098 1.024845 33 1 0 -0.372162 1.022280 1.156666 34 1 0 -1.858025 0.424821 1.930457 35 1 0 -0.164092 -2.148537 -1.711278 36 1 0 -1.808306 -2.720573 -1.361896 37 1 0 -0.415541 -3.514104 -0.607316 38 1 0 -1.063161 1.220984 -1.357151 39 1 0 -2.850962 0.053150 -2.539706 40 1 0 -6.007480 -1.459898 0.969962 41 1 0 -5.254767 -0.328864 -3.113861 42 1 0 -3.515333 2.339360 2.288453 43 1 0 3.110587 -1.440107 3.194191 44 1 0 -2.621736 4.570514 -1.122359 45 1 0 5.125892 -0.950371 2.287124 46 1 0 3.111281 -0.098617 -1.417200 47 1 0 7.255675 -0.222289 1.308155 48 1 0 5.261003 0.632651 -2.414610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461953 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670477 4.289407 6.325104 0.000000 5 N 5.155843 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341818 8.758642 3.148669 4.811335 7 N 6.018284 4.794834 6.616814 2.802783 1.362572 8 N 7.243390 5.042359 6.479307 4.818101 2.198728 9 N 9.386002 12.874992 15.857352 9.576402 11.072194 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395094 2.405733 3.868277 12 C 3.743448 2.977181 6.413305 2.421055 1.458038 13 C 5.063443 2.381633 4.152530 2.433030 2.949911 14 C 3.921544 4.109287 6.414836 2.836325 5.065460 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275895 10.025279 4.437764 5.682283 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043234 3.873628 6.163558 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191932 5.930259 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226191 6.618746 25 C 7.161400 5.440125 6.709647 4.051578 2.100627 26 C 4.725931 8.745123 12.492621 6.597140 7.747071 27 C 4.998996 8.083589 11.133276 4.939246 6.688014 28 C 6.103597 10.021184 13.600218 7.517293 8.756975 29 C 6.319292 9.447560 12.357808 6.107444 7.831983 30 C 6.796327 10.344670 13.546349 7.313325 8.801715 31 C 8.224167 11.736634 14.809110 8.537931 10.034408 32 H 2.779188 2.344668 6.093934 3.315639 4.137564 33 H 3.344886 3.897640 7.469498 2.610948 2.077584 34 H 3.487527 2.315032 6.364463 3.367663 2.063690 35 H 4.397714 4.968681 6.971111 2.550514 5.230602 36 H 4.790285 3.922226 5.482395 3.124018 5.219258 37 H 3.804451 4.613880 7.099638 3.865379 5.975117 38 H 5.275190 4.630789 6.431848 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961869 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492334 42 H 5.949256 3.499202 6.176039 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239670 6.764386 44 H 8.094934 6.444165 7.219882 4.649402 3.142203 45 H 4.455564 8.718772 12.727095 7.095821 7.998525 46 H 4.930761 7.468945 10.215313 4.011630 6.036906 47 H 6.801284 10.876509 14.591083 8.555688 9.661095 48 H 7.141970 9.924454 12.478935 6.256370 8.131140 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635172 10.665160 12.640183 0.000000 10 C 3.245648 3.008962 4.534305 10.411758 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582170 2.447629 3.625978 10.435143 1.555464 13 C 4.696327 3.474429 4.466117 11.866997 1.542537 14 C 3.052186 5.431584 7.083462 10.149658 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754380 12.963487 2.585114 17 C 5.535153 3.762376 4.791740 12.274823 2.560604 18 C 1.384802 6.017534 7.778782 6.883409 4.472600 19 C 6.877094 5.295877 5.318002 14.268385 3.879526 20 C 6.872730 4.796069 5.347964 13.635437 3.858439 21 C 6.061143 2.209475 1.327229 12.248900 3.631556 22 C 2.320896 6.534286 8.002417 7.794420 4.859183 23 C 7.428452 5.449873 5.572520 14.550661 4.346590 24 C 2.463430 6.710963 8.602266 5.409236 5.576852 25 C 6.406556 1.327129 1.358841 11.685835 4.164371 26 C 3.757345 7.888684 9.665728 4.843277 6.869442 27 C 2.841774 6.503667 8.577279 4.845255 5.633409 28 C 4.894605 8.736333 10.578005 3.518502 7.967449 29 C 4.229946 7.503893 9.589705 3.519977 6.925615 30 C 5.091316 8.570612 10.549654 2.596134 7.999331 31 C 6.489158 9.695785 11.677550 1.164258 9.317563 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952240 2.746676 4.171377 9.455673 2.166981 34 H 4.068710 3.318943 3.932086 11.124108 2.198823 35 H 2.831678 5.336407 7.226793 9.373339 2.850324 36 H 4.089413 5.567806 7.052240 11.117657 2.786629 37 H 3.283026 6.432714 8.040158 10.195923 3.518752 38 H 3.798762 1.948932 4.087072 9.727234 1.947641 39 H 5.316843 3.602828 5.014781 11.583287 2.723637 40 H 7.603620 6.129836 5.873482 15.101982 4.740655 41 H 7.618914 5.369916 5.932649 14.054020 4.728495 42 H 6.414586 3.239055 2.154112 12.861921 4.036540 43 H 3.363978 7.402125 8.754220 7.763757 5.881603 44 H 7.111359 2.106056 2.153894 11.836963 5.001372 45 H 4.120199 8.306359 9.926023 5.643298 7.164063 46 H 2.461341 5.765522 7.925229 5.662558 4.851793 47 H 5.860463 9.683526 11.446734 3.500390 8.946406 48 H 4.857452 7.633381 9.780817 3.503115 7.247527 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636075 6.240938 4.770097 2.452530 23 C 5.092841 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585697 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630174 6.185319 26 C 6.196325 6.728062 8.382726 6.642189 4.749246 27 C 5.240868 5.828151 7.095440 5.413756 4.134983 28 C 7.389636 7.851548 9.486561 7.721937 5.998567 29 C 6.605828 7.092792 8.365909 6.689898 5.523444 30 C 7.573392 8.018435 9.486861 7.750029 6.330100 31 C 8.950433 9.339397 10.787151 9.059962 7.743474 32 H 1.093270 2.832581 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211254 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803923 3.774674 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485687 41 H 5.652075 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521931 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384523 6.910191 8.652338 6.947101 4.881250 46 H 4.587798 5.228179 6.250642 4.655698 3.726503 47 H 8.329165 8.754226 10.470191 8.695966 6.895316 48 H 7.066107 7.518145 8.611247 7.018642 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350353 6.851453 4.586995 5.043039 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220472 25 C 4.968106 4.412023 7.277514 5.652953 5.155874 26 C 9.166538 9.211352 2.517584 10.535607 10.578847 27 C 8.149310 7.629922 2.490562 9.457532 9.006044 28 C 10.362837 10.206869 3.789996 11.725429 11.588434 29 C 9.471368 8.799537 3.772762 10.763230 10.166384 30 C 10.507736 10.030180 4.287297 11.837061 11.409128 31 C 11.854681 11.249318 5.719157 13.170135 12.619369 32 H 2.750310 3.868179 4.322567 3.981731 4.836033 33 H 4.150496 4.513085 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128205 35 H 4.575484 3.871272 4.126971 5.598084 5.022783 36 H 3.379584 3.033851 5.371782 4.165156 3.876805 37 H 4.555274 4.658964 4.314246 5.519770 5.604957 38 H 4.048149 2.928878 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416141 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831210 7.126465 4.436117 5.401258 43 H 7.620537 8.392068 2.219117 8.960275 9.642026 44 H 5.858909 4.972194 7.981657 6.443622 5.626585 45 H 9.291593 9.603514 2.749708 10.661810 10.944229 46 H 7.388328 6.671855 2.678978 8.652673 8.037140 47 H 11.293558 11.236290 4.664379 12.664406 12.616300 48 H 9.807861 8.878737 4.639598 11.046379 10.213946 21 22 23 24 25 21 C 0.000000 22 C 6.937161 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823502 2.545197 9.849465 0.000000 25 C 2.097994 7.725860 5.710423 7.944572 0.000000 26 C 8.875904 3.036609 11.154560 1.406974 9.068699 27 C 7.964747 3.786661 9.810872 1.406464 7.727217 28 C 9.900718 4.422827 12.261271 2.431890 9.876838 29 C 9.089878 4.971103 11.047634 2.432116 8.656157 30 C 10.004679 5.234984 12.220595 2.813104 9.695150 31 C 11.223674 6.643168 13.493551 4.244980 10.761143 32 H 4.988759 4.228143 4.855461 5.705233 6.083746 33 H 3.207798 3.877200 6.151043 4.659186 3.883484 34 H 2.656257 4.664657 5.118691 6.069857 4.152248 35 H 6.450333 4.888056 5.757585 4.935857 6.578029 36 H 6.207125 5.794874 4.349117 6.428273 6.649664 37 H 7.053425 4.630460 5.961327 5.385208 7.645657 38 H 3.705614 5.723547 5.158625 5.645206 3.174786 39 H 4.725277 7.342170 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014389 6.399774 41 H 5.823982 9.489337 2.146608 9.898511 5.621760 42 H 1.080756 7.005837 5.207019 8.215626 3.156844 43 H 7.684401 1.079839 9.868441 2.952490 8.541115 44 H 3.142669 8.543817 6.312704 8.506354 1.081126 45 H 9.044439 2.739168 11.398096 2.167362 9.464727 46 H 7.355928 4.052178 8.908176 2.149809 7.012060 47 H 10.756787 5.081670 13.250626 3.414228 10.792882 48 H 9.401415 5.912174 11.199393 3.414594 8.738136 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831302 6.158581 8.101231 7.540696 8.419296 33 H 5.748488 4.955042 6.845153 6.191585 7.043438 34 H 7.105772 6.517332 8.320313 7.822371 8.644709 35 H 6.274519 4.732302 7.219800 5.922354 7.075724 36 H 7.724102 6.403926 8.788618 7.649001 8.763130 37 H 6.545845 5.588495 7.650707 6.845969 7.788861 38 H 6.976198 5.284906 7.825305 6.356791 7.562086 39 H 8.873771 7.083560 9.761689 8.160690 9.451006 40 H 11.185449 10.275715 12.424301 11.608918 12.626335 41 H 11.282033 9.554941 12.219788 10.638454 11.933703 42 H 9.200122 8.519053 10.305977 9.700989 10.541358 43 H 2.926828 4.330352 4.266013 5.333069 5.313736 44 H 9.627649 8.138477 10.322367 8.943343 10.013880 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360246 3.261287 0.000000 34 H 10.004860 2.627891 1.778622 0.000000 35 H 8.321062 3.063828 4.280476 4.770096 0.000000 36 H 10.046847 2.501897 4.734407 4.553631 1.775594 37 H 9.103453 2.479984 4.867472 4.902670 1.773903 38 H 8.727068 4.050847 2.614621 3.474773 3.505339 39 H 10.601279 4.328446 4.554869 4.594173 3.571132 40 H 13.986251 4.506063 6.160590 4.657542 6.465946 41 H 13.081724 5.815113 6.625921 6.127891 5.585107 42 H 11.807054 4.952246 3.590985 2.557400 6.882579 43 H 6.651467 5.161605 4.726985 5.455463 5.940456 44 H 10.980874 7.016896 4.779593 5.204778 7.178613 45 H 4.589836 6.865258 5.949612 7.126953 6.738453 46 H 4.605449 5.591468 4.473876 6.014548 3.875141 47 H 2.681002 8.979101 7.730187 9.157813 8.238954 48 H 2.681836 8.067395 6.681195 8.342862 6.136883 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837636 0.000000 39 H 3.188715 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383240 4.731128 43 H 6.825908 5.584487 6.724306 8.405204 9.385453 44 H 7.340231 8.396047 3.701842 4.740042 7.225436 45 H 8.033185 6.757069 7.503326 9.377395 11.222589 46 H 5.574948 4.975936 4.378461 6.068887 9.523834 47 H 9.773758 8.564615 8.853809 10.817856 13.325064 48 H 7.894773 7.258446 6.438898 8.133600 11.950431 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681637 0.000000 44 H 5.907862 4.172553 9.360539 0.000000 45 H 11.718148 9.246248 2.263640 10.105963 0.000000 46 H 8.539463 7.974184 4.802554 7.399675 4.301879 47 H 13.269392 11.114749 4.714019 11.244626 2.454478 48 H 10.582763 10.102264 6.354468 8.905855 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286120236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1649 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1649 1449. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.40D-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 0.000000537 -0.000002215 -0.000001624 2 9 0.000000316 -0.000002011 -0.000000531 3 9 -0.000000114 0.000000378 -0.000000092 4 8 -0.000000203 0.000001070 0.000000430 5 7 -0.000000191 -0.000000860 0.000002178 6 7 0.000000255 -0.000000020 -0.000001030 7 7 -0.000000444 0.000000093 0.000002884 8 7 -0.000000454 -0.000001010 0.000003941 9 7 -0.000000266 0.000002546 -0.000000075 10 6 -0.000000062 -0.000000060 0.000000090 11 6 0.000000196 -0.000000345 -0.000001245 12 6 -0.000000007 -0.000001042 0.000000991 13 6 -0.000000093 0.000000037 -0.000000038 14 6 0.000000176 0.000000734 -0.000002108 15 6 0.000000132 -0.000000775 -0.000001181 16 6 0.000000311 -0.000000888 -0.000000248 17 6 -0.000000133 0.000001140 0.000000364 18 6 0.000000388 -0.000000636 -0.000001051 19 6 0.000000147 -0.000000853 -0.000000214 20 6 -0.000000124 0.000001311 0.000000198 21 6 -0.000000060 -0.000001739 0.000002861 22 6 0.000000440 -0.000001811 -0.000001545 23 6 -0.000000045 0.000000293 -0.000000082 24 6 0.000000098 0.000000034 -0.000000971 25 6 -0.000000456 -0.000000006 0.000003733 26 6 0.000000043 -0.000000541 -0.000001110 27 6 -0.000000078 0.000001186 -0.000000369 28 6 0.000000102 0.000000067 -0.000000712 29 6 -0.000000385 0.000001860 -0.000000328 30 6 -0.000000123 0.000001342 -0.000000515 31 6 -0.000000195 0.000001995 -0.000000237 32 1 0.000000372 -0.000001116 -0.000001551 33 1 -0.000000010 -0.000001095 0.000001047 34 1 0.000000183 -0.000001963 0.000000672 35 1 0.000000049 0.000001504 -0.000001830 36 1 0.000000169 0.000000994 -0.000002136 37 1 0.000000349 0.000000478 -0.000003020 38 1 -0.000000302 0.000001051 0.000001295 39 1 -0.000000351 0.000001908 0.000000490 40 1 0.000000264 -0.000001620 -0.000000488 41 1 -0.000000358 0.000002140 0.000000417 42 1 -0.000000028 -0.000002481 0.000002606 43 1 0.000000525 -0.000002494 -0.000001612 44 1 -0.000000711 0.000000698 0.000004491 45 1 0.000000406 -0.000001444 -0.000001401 46 1 -0.000000129 0.000001661 -0.000000375 47 1 0.000000220 -0.000000310 -0.000000982 48 1 -0.000000357 0.000002816 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004491 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000035 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= -1.91D-11 DEPred=-2.02D-11 R= 9.45D-01 Trust test= 9.45D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00090 0.00240 0.00310 0.00468 0.00498 Eigenvalues --- 0.00728 0.00962 0.01298 0.01368 0.01473 Eigenvalues --- 0.01744 0.01780 0.01867 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02107 0.02117 0.02129 Eigenvalues --- 0.02132 0.02145 0.02162 0.02169 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02252 0.02386 Eigenvalues --- 0.02444 0.02492 0.02892 0.03770 0.04180 Eigenvalues --- 0.04752 0.04901 0.05358 0.05497 0.05516 Eigenvalues --- 0.05622 0.05836 0.05871 0.06509 0.07186 Eigenvalues --- 0.07979 0.08247 0.08307 0.09432 0.12485 Eigenvalues --- 0.14418 0.15337 0.15421 0.15978 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16030 0.16081 0.16114 0.16190 0.17230 Eigenvalues --- 0.18058 0.18942 0.19631 0.20490 0.21952 Eigenvalues --- 0.22368 0.22708 0.22953 0.23911 0.23948 Eigenvalues --- 0.24086 0.24298 0.24842 0.24966 0.24998 Eigenvalues --- 0.25184 0.25420 0.25764 0.26034 0.26374 Eigenvalues --- 0.26868 0.27763 0.28455 0.29161 0.30427 Eigenvalues --- 0.30989 0.31675 0.32741 0.34257 0.34421 Eigenvalues --- 0.34543 0.34646 0.34686 0.34825 0.35088 Eigenvalues --- 0.35250 0.35433 0.35454 0.35516 0.35533 Eigenvalues --- 0.35616 0.35659 0.35712 0.35909 0.36090 Eigenvalues --- 0.36140 0.40773 0.41048 0.41281 0.41773 Eigenvalues --- 0.42108 0.42706 0.43917 0.44323 0.45024 Eigenvalues --- 0.45623 0.46125 0.46396 0.46859 0.47149 Eigenvalues --- 0.47212 0.48007 0.48331 0.49345 0.50538 Eigenvalues --- 0.51340 0.53190 0.53764 0.55078 0.59449 Eigenvalues --- 0.62516 0.63049 1.25534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.33843872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.65811 0.34189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 -0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 -0.00000 -0.00000 0.00000 -0.00000 2.57436 R4 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 -0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 0.00000 0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 0.00000 0.00000 -0.00000 0.00000 2.45521 R11 2.61690 0.00000 -0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 0.00000 0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 -0.00000 -0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 -0.00000 0.00000 0.00000 2.85796 R21 2.06598 -0.00000 -0.00000 0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 -0.00000 0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 -0.00000 0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 0.00000 0.00000 -0.00000 0.00000 2.06091 R27 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R28 2.06602 0.00000 -0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 -0.00000 0.00000 0.00000 2.62231 R30 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.029881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788633 2.573321 2 9 0 -3.574814 -1.117924 1.751758 3 9 0 -7.052548 -1.122860 -1.405407 4 8 0 -0.882031 0.262062 -1.288566 5 7 0 -2.111501 2.063635 0.702098 6 7 0 1.548882 -1.025124 0.243732 7 7 0 -1.791312 2.766979 -0.420127 8 7 0 -3.438894 3.816355 0.722289 9 7 0 8.657587 1.019054 -1.649283 10 6 0 -1.570866 -0.221841 -0.151415 11 6 0 -0.894436 -1.581161 0.257373 12 6 0 -1.432238 0.809482 1.004709 13 6 0 -3.057710 -0.467873 -0.480329 14 6 0 -0.816474 -2.551472 -0.935758 15 6 0 0.477238 -1.408288 0.870465 16 6 0 -3.986465 -0.899731 0.471613 17 6 0 -3.548646 -0.270452 -1.777058 18 6 0 2.662381 -0.996689 1.066524 19 6 0 -5.327288 -1.127109 0.195720 20 6 0 -4.886923 -0.485083 -2.106416 21 6 0 -3.094683 2.706116 1.362932 22 6 0 2.421632 -1.379287 2.364919 23 6 0 -5.754505 -0.909981 -1.108743 24 6 0 3.956494 -0.572111 0.501940 25 6 0 -2.618356 3.803196 -0.360758 26 6 0 5.141214 -0.601646 1.260319 27 6 0 4.020732 -0.122706 -0.829244 28 6 0 6.349483 -0.193872 0.713199 29 6 0 5.224560 0.286986 -1.387280 30 6 0 6.400547 0.255136 -0.618695 31 6 0 7.645243 0.676360 -1.187529 32 1 0 -1.536838 -2.021097 1.024847 33 1 0 -0.372161 1.022281 1.156664 34 1 0 -1.858024 0.424824 1.930456 35 1 0 -0.164092 -2.148540 -1.711276 36 1 0 -1.808306 -2.720575 -1.361892 37 1 0 -0.415542 -3.514105 -0.607311 38 1 0 -1.063161 1.220981 -1.357154 39 1 0 -2.850962 0.053145 -2.539707 40 1 0 -6.007480 -1.459896 0.969964 41 1 0 -5.254768 -0.328869 -3.113861 42 1 0 -3.515332 2.339364 2.288449 43 1 0 3.110587 -1.440104 3.194192 44 1 0 -2.621734 4.570512 -1.122367 45 1 0 5.125897 -0.950402 2.287114 46 1 0 3.111275 -0.098588 -1.417190 47 1 0 7.255680 -0.222317 1.308146 48 1 0 5.260996 0.632682 -2.414599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670477 4.289407 6.325104 0.000000 5 N 5.155844 3.655871 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148669 4.811334 7 N 6.018285 4.794834 6.616814 2.802783 1.362572 8 N 7.243392 5.042360 6.479308 4.818100 2.198728 9 N 9.386002 12.874991 15.857352 9.576401 11.072190 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395094 2.405733 3.868277 12 C 3.743449 2.977181 6.413306 2.421055 1.458038 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921544 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275895 10.025279 4.437765 5.682283 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043235 3.873628 6.163559 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191932 5.930260 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226191 6.618745 25 C 7.161401 5.440125 6.709648 4.051578 2.100627 26 C 4.725931 8.745125 12.492622 6.597142 7.747078 27 C 4.998995 8.083586 11.133275 4.939241 6.688003 28 C 6.103597 10.021185 13.600219 7.517295 8.756981 29 C 6.319292 9.447557 12.357807 6.107440 7.831972 30 C 6.796327 10.344669 13.546348 7.313324 8.801712 31 C 8.224167 11.736633 14.809110 8.537930 10.034405 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344887 3.897640 7.469499 2.610948 2.077584 34 H 3.487528 2.315032 6.364463 3.367663 2.063690 35 H 4.397714 4.968682 6.971112 2.550513 5.230601 36 H 4.790285 3.922226 5.482395 3.124017 5.219258 37 H 3.804450 4.613881 7.099638 3.865379 5.975117 38 H 5.275190 4.630790 6.431849 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961869 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949258 3.499203 6.176040 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239670 6.764387 44 H 8.094935 6.444165 7.219883 4.649402 3.142203 45 H 4.455564 8.718776 12.727097 7.095826 7.998539 46 H 4.930760 7.468940 10.215310 4.011620 6.036885 47 H 6.801284 10.876512 14.591085 8.555692 9.661105 48 H 7.141970 9.924450 12.478933 6.256364 8.131122 6 7 8 9 10 6 N 0.000000 7 N 5.096827 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635173 10.665156 12.640178 0.000000 10 C 3.245648 3.008962 4.534305 10.411757 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582169 2.447629 3.625978 10.435140 1.555464 13 C 4.696327 3.474429 4.466117 11.866996 1.542537 14 C 3.052186 5.431584 7.083462 10.149660 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754381 12.963486 2.585114 17 C 5.535153 3.762376 4.791740 12.274823 2.560604 18 C 1.384802 6.017534 7.778782 6.883409 4.472600 19 C 6.877094 5.295878 5.318002 14.268384 3.879526 20 C 6.872730 4.796069 5.347964 13.635436 3.858439 21 C 6.061142 2.209475 1.327229 12.248896 3.631556 22 C 2.320896 6.534286 8.002418 7.794420 4.859183 23 C 7.428452 5.449874 5.572520 14.550661 4.346590 24 C 2.463430 6.710962 8.602265 5.409236 5.576852 25 C 6.406555 1.327129 1.358841 11.685830 4.164371 26 C 3.757344 7.888692 9.665737 4.843277 6.869445 27 C 2.841774 6.503654 8.577265 4.845255 5.633405 28 C 4.894604 8.736339 10.578012 3.518502 7.967451 29 C 4.229946 7.503880 9.589691 3.519977 6.925611 30 C 5.091316 8.570609 10.549651 2.596134 7.999331 31 C 6.489159 9.695781 11.677546 1.164258 9.317562 32 H 3.335231 5.007832 6.146967 10.969037 2.149900 33 H 2.952239 2.746676 4.171377 9.455670 2.166981 34 H 4.068709 3.318943 3.932086 11.124105 2.198823 35 H 2.831678 5.336407 7.226793 9.373341 2.850324 36 H 4.089413 5.567806 7.052240 11.117659 2.786629 37 H 3.283026 6.432713 8.040158 10.195925 3.518752 38 H 3.798762 1.948932 4.087072 9.727232 1.947641 39 H 5.316843 3.602829 5.014781 11.583287 2.723637 40 H 7.603620 6.129837 5.873483 15.101981 4.740655 41 H 7.618914 5.369917 5.932649 14.054020 4.728495 42 H 6.414586 3.239055 2.154112 12.861917 4.036540 43 H 3.363977 7.402125 8.754220 7.763757 5.881603 44 H 7.111358 2.106056 2.153894 11.836958 5.001372 45 H 4.120198 8.306375 9.926042 5.643298 7.164068 46 H 2.461342 5.765498 7.925204 5.662559 4.851785 47 H 5.860463 9.683537 11.446747 3.500390 8.946409 48 H 4.857452 7.633361 9.780794 3.503116 7.247521 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512368 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636075 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585697 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196324 6.728068 8.382728 6.642185 4.749246 27 C 5.240869 5.828142 7.095437 5.413761 4.134983 28 C 7.389635 7.851553 9.486563 7.721934 5.998567 29 C 6.605829 7.092783 8.365906 6.689903 5.523444 30 C 7.573392 8.018433 9.486860 7.750030 6.330100 31 C 8.950434 9.339394 10.787150 9.059963 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485687 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134675 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521932 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097805 7.349588 7.022895 45 H 6.384522 6.910202 8.652341 6.947093 4.881249 46 H 4.587799 5.228163 6.250636 4.655708 3.726503 47 H 8.329164 8.754233 10.470194 8.695961 6.895315 48 H 7.066108 7.518132 8.611243 7.018650 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350353 6.851453 4.586995 5.043039 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220472 25 C 4.968106 4.412023 7.277514 5.652954 5.155875 26 C 9.166539 9.211354 2.517584 10.535608 10.578848 27 C 8.149307 7.629919 2.490562 9.457529 9.006042 28 C 10.362838 10.206871 3.789996 11.725430 11.588436 29 C 9.471365 8.799535 3.772762 10.763227 10.166382 30 C 10.507736 10.030179 4.287297 11.837060 11.409128 31 C 11.854680 11.249318 5.719157 13.170135 12.619369 32 H 2.750310 3.868178 4.322567 3.981731 4.836033 33 H 4.150496 4.513086 3.645931 5.486035 5.770867 34 H 2.900505 4.133675 4.816757 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598084 5.022783 36 H 3.379584 3.033851 5.371781 4.165156 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604957 38 H 4.048149 2.928878 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126464 4.436117 5.401259 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858909 4.972194 7.981657 6.443622 5.626586 45 H 9.291596 9.603517 2.749708 10.661812 10.944231 46 H 7.388323 6.671851 2.678978 8.652669 8.037137 47 H 11.293560 11.236293 4.664379 12.664408 12.616302 48 H 9.807856 8.878734 4.639598 11.046375 10.213943 21 22 23 24 25 21 C 0.000000 22 C 6.937162 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823501 2.545196 9.849465 0.000000 25 C 2.097994 7.725860 5.710424 7.944571 0.000000 26 C 8.875912 3.036609 11.154561 1.406974 9.068708 27 C 7.964734 3.786660 9.810870 1.406464 7.727203 28 C 9.900725 4.422827 12.261272 2.431890 9.876845 29 C 9.089866 4.971103 11.047632 2.432116 8.656143 30 C 10.004676 5.234984 12.220594 2.813104 9.695147 31 C 11.223670 6.643168 13.493551 4.244980 10.761139 32 H 4.988759 4.228144 4.855461 5.705233 6.083746 33 H 3.207798 3.877201 6.151043 4.659185 3.883484 34 H 2.656257 4.664658 5.118691 6.069857 4.152248 35 H 6.450333 4.888055 5.757585 4.935857 6.578028 36 H 6.207125 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630460 5.961327 5.385208 7.645657 38 H 3.705614 5.723548 5.158625 5.645205 3.174786 39 H 4.725277 7.342170 3.377251 7.482247 4.343363 40 H 5.098477 8.544140 2.165047 10.014389 6.399775 41 H 5.823983 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005838 5.207020 8.215625 3.156844 43 H 7.684401 1.079839 9.868441 2.952489 8.541115 44 H 3.142669 8.543817 6.312705 8.506353 1.081126 45 H 9.044455 2.739169 11.398098 2.167362 9.464744 46 H 7.355906 4.052178 8.908173 2.149809 7.012035 47 H 10.756799 5.081670 13.250628 3.414228 10.792895 48 H 9.401396 5.912174 11.199390 3.414594 8.738113 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728801 2.459485 2.459922 1.431876 32 H 6.831301 6.158581 8.101230 7.540697 8.419296 33 H 5.748495 4.955031 6.845158 6.191575 7.043436 34 H 7.105777 6.517324 8.320317 7.822364 8.644707 35 H 6.274515 4.732308 7.219797 5.922359 7.075725 36 H 7.724098 6.403931 8.788615 7.649005 8.763131 37 H 6.545838 5.588503 7.650703 6.845976 7.788862 38 H 6.976203 5.284898 7.825309 6.356783 7.562084 39 H 8.873772 7.083557 9.761691 8.160688 9.451006 40 H 11.185450 10.275712 12.424302 11.608916 12.626334 41 H 11.282035 9.554940 12.219789 10.638453 11.933703 42 H 9.200130 8.519041 10.305983 9.700977 10.541355 43 H 2.926828 4.330351 4.266013 5.333067 5.313736 44 H 9.627658 8.138463 10.322374 8.943328 10.013876 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360243 3.261287 0.000000 34 H 10.004858 2.627892 1.778622 0.000000 35 H 8.321063 3.063828 4.280476 4.770096 0.000000 36 H 10.046849 2.501897 4.734407 4.553632 1.775594 37 H 9.103455 2.479984 4.867472 4.902671 1.773903 38 H 8.727066 4.050847 2.614621 3.474773 3.505338 39 H 10.601279 4.328446 4.554869 4.594173 3.571132 40 H 13.986251 4.506063 6.160591 4.657542 6.465946 41 H 13.081724 5.815113 6.625921 6.127891 5.585107 42 H 11.807051 4.952247 3.590985 2.557400 6.882579 43 H 6.651466 5.161605 4.726985 5.455463 5.940456 44 H 10.980869 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865256 5.949625 7.126964 6.738445 46 H 4.605449 5.591470 4.473857 6.014534 3.875154 47 H 2.681002 8.979100 7.730196 9.157820 8.238948 48 H 2.681836 8.067396 6.681180 8.342851 6.136892 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731881 2.441005 0.000000 40 H 4.965876 6.162577 6.086778 4.956883 0.000000 41 H 4.546179 6.312419 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383240 4.731129 43 H 6.825908 5.584487 6.724306 8.405204 9.385453 44 H 7.340231 8.396047 3.701842 4.740043 7.225437 45 H 8.033177 6.757057 7.503335 9.377398 11.222591 46 H 5.574957 4.975951 4.378445 6.068882 9.523831 47 H 9.773753 8.564607 8.853816 10.817859 13.325066 48 H 7.894781 7.258458 6.438886 8.133596 11.950427 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681637 0.000000 44 H 5.907863 4.172553 9.360539 0.000000 45 H 11.718150 9.246265 2.263642 10.105981 0.000000 46 H 8.539460 7.974164 4.802553 7.399649 4.301879 47 H 13.269393 11.114761 4.714019 11.244640 2.454478 48 H 10.582761 10.102246 6.354466 8.905830 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286464707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1352 328. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000514 -0.000002228 -0.000001609 2 9 0.000000348 -0.000002015 -0.000000495 3 9 -0.000000039 0.000000392 -0.000000078 4 8 -0.000000196 0.000001049 0.000000426 5 7 -0.000000182 -0.000000864 0.000002158 6 7 0.000000099 -0.000000053 -0.000001023 7 7 -0.000000400 0.000000135 0.000002792 8 7 -0.000000414 -0.000001061 0.000003941 9 7 -0.000000333 0.000002522 -0.000000041 10 6 0.000000002 -0.000000064 0.000000075 11 6 0.000000215 -0.000000355 -0.000001221 12 6 0.000000009 -0.000001081 0.000000981 13 6 -0.000000003 0.000000045 0.000000054 14 6 0.000000187 0.000000731 -0.000002106 15 6 0.000000305 -0.000000709 -0.000001257 16 6 0.000000142 -0.000000918 -0.000000255 17 6 -0.000000187 0.000001152 0.000000266 18 6 0.000000192 -0.000000643 -0.000001151 19 6 0.000000157 -0.000000831 -0.000000300 20 6 -0.000000221 0.000001282 0.000000235 21 6 -0.000000165 -0.000001640 0.000002898 22 6 0.000000440 -0.000001850 -0.000001411 23 6 -0.000000026 0.000000283 -0.000000025 24 6 0.000000131 0.000000015 -0.000000888 25 6 -0.000000480 -0.000000040 0.000003796 26 6 0.000000284 -0.000000502 -0.000001072 27 6 -0.000000081 0.000001239 -0.000000561 28 6 0.000000108 0.000000155 -0.000000949 29 6 -0.000000109 0.000001876 -0.000000252 30 6 -0.000000104 0.000001320 -0.000000442 31 6 -0.000000346 0.000001949 -0.000000180 32 1 0.000000356 -0.000001118 -0.000001545 33 1 -0.000000004 -0.000001096 0.000001044 34 1 0.000000169 -0.000001969 0.000000688 35 1 0.000000045 0.000001504 -0.000001823 36 1 0.000000157 0.000000991 -0.000002142 37 1 0.000000344 0.000000485 -0.000003020 38 1 -0.000000318 0.000001079 0.000001304 39 1 -0.000000321 0.000001921 0.000000470 40 1 0.000000288 -0.000001610 -0.000000508 41 1 -0.000000342 0.000002145 0.000000417 42 1 -0.000000023 -0.000002490 0.000002606 43 1 0.000000558 -0.000002502 -0.000001571 44 1 -0.000000703 0.000000685 0.000004495 45 1 0.000000372 -0.000001439 -0.000001376 46 1 -0.000000183 0.000001634 -0.000000382 47 1 0.000000148 -0.000000300 -0.000000994 48 1 -0.000000387 0.000002786 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004495 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000015 Search for a local minimum. Step number 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= -2.96D-11 DEPred=-4.03D-12 R= 7.33D+00 Trust test= 7.33D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00239 0.00342 0.00445 0.00500 Eigenvalues --- 0.00732 0.00960 0.01298 0.01371 0.01472 Eigenvalues --- 0.01744 0.01788 0.01868 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02107 0.02117 0.02129 Eigenvalues --- 0.02132 0.02145 0.02162 0.02169 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02253 0.02386 Eigenvalues --- 0.02444 0.02490 0.02892 0.03771 0.04200 Eigenvalues --- 0.04758 0.04902 0.05365 0.05500 0.05517 Eigenvalues --- 0.05622 0.05831 0.05867 0.06512 0.07188 Eigenvalues --- 0.07982 0.08249 0.08311 0.09431 0.12508 Eigenvalues --- 0.14408 0.15348 0.15439 0.15979 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16007 Eigenvalues --- 0.16031 0.16079 0.16115 0.16190 0.17223 Eigenvalues --- 0.18072 0.18960 0.19636 0.20354 0.21954 Eigenvalues --- 0.22362 0.22700 0.22999 0.23904 0.23960 Eigenvalues --- 0.24071 0.24307 0.24831 0.24962 0.24997 Eigenvalues --- 0.25185 0.25414 0.25766 0.26028 0.26382 Eigenvalues --- 0.26887 0.27716 0.28474 0.29178 0.30464 Eigenvalues --- 0.30950 0.31637 0.32504 0.34258 0.34420 Eigenvalues --- 0.34543 0.34642 0.34689 0.34820 0.35091 Eigenvalues --- 0.35227 0.35433 0.35453 0.35511 0.35533 Eigenvalues --- 0.35618 0.35663 0.35711 0.35911 0.36086 Eigenvalues --- 0.36114 0.40748 0.41165 0.41191 0.41768 Eigenvalues --- 0.42158 0.42732 0.43914 0.44262 0.44996 Eigenvalues --- 0.45634 0.46144 0.46446 0.46839 0.47148 Eigenvalues --- 0.47185 0.48012 0.48464 0.49410 0.50540 Eigenvalues --- 0.51325 0.53212 0.53780 0.55103 0.59348 Eigenvalues --- 0.62463 0.63205 1.25647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.72883801D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.22824713D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 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-3.13781 D102 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00917 D103 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D104 -3.13314 -0.00000 0.00000 -0.00000 -0.00000 -3.13314 D105 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D108 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D111 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D113 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D114 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.411463D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788636 2.573319 2 9 0 -3.574814 -1.117928 1.751756 3 9 0 -7.052548 -1.122858 -1.405409 4 8 0 -0.882031 0.262065 -1.288565 5 7 0 -2.111502 2.063634 0.702103 6 7 0 1.548882 -1.025124 0.243731 7 7 0 -1.791313 2.766981 -0.420120 8 7 0 -3.438896 3.816353 0.722298 9 7 0 8.657588 1.019049 -1.649285 10 6 0 -1.570866 -0.221840 -0.151415 11 6 0 -0.894436 -1.581160 0.257371 12 6 0 -1.432239 0.809480 1.004711 13 6 0 -3.057710 -0.467872 -0.480330 14 6 0 -0.816474 -2.551469 -0.935763 15 6 0 0.477238 -1.408289 0.870462 16 6 0 -3.986465 -0.899732 0.471611 17 6 0 -3.548647 -0.270447 -1.777058 18 6 0 2.662381 -0.996689 1.066523 19 6 0 -5.327288 -1.127110 0.195718 20 6 0 -4.886923 -0.485078 -2.106416 21 6 0 -3.094684 2.706113 1.362938 22 6 0 2.421632 -1.379289 2.364917 23 6 0 -5.754505 -0.909979 -1.108745 24 6 0 3.956494 -0.572111 0.501939 25 6 0 -2.618358 3.803196 -0.360750 26 6 0 5.141211 -0.601625 1.260326 27 6 0 4.020737 -0.122728 -0.829252 28 6 0 6.349479 -0.193852 0.713205 29 6 0 5.224566 0.286962 -1.387288 30 6 0 6.400548 0.255133 -0.618697 31 6 0 7.645244 0.676356 -1.187530 32 1 0 -1.536838 -2.021098 1.024844 33 1 0 -0.372162 1.022279 1.156667 34 1 0 -1.858025 0.424820 1.930457 35 1 0 -0.164092 -2.148535 -1.711280 36 1 0 -1.808306 -2.720572 -1.361897 37 1 0 -0.415541 -3.514103 -0.607318 38 1 0 -1.063161 1.220985 -1.357151 39 1 0 -2.850962 0.053151 -2.539706 40 1 0 -6.007480 -1.459898 0.969961 41 1 0 -5.254768 -0.328862 -3.113861 42 1 0 -3.515333 2.339360 2.288454 43 1 0 3.110587 -1.440109 3.194190 44 1 0 -2.621736 4.570515 -1.122357 45 1 0 5.125890 -0.950361 2.287127 46 1 0 3.111282 -0.098626 -1.417204 47 1 0 7.255673 -0.222280 1.308158 48 1 0 5.261005 0.632641 -2.414613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461953 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670477 4.289407 6.325105 0.000000 5 N 5.155843 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148670 4.811335 7 N 6.018284 4.794834 6.616814 2.802783 1.362572 8 N 7.243390 5.042360 6.479307 4.818100 2.198728 9 N 9.386002 12.874992 15.857352 9.576402 11.072195 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395093 2.405733 3.868277 12 C 3.743449 2.977181 6.413305 2.421055 1.458037 13 C 5.063443 2.381633 4.152530 2.433030 2.949911 14 C 3.921544 4.109287 6.414836 2.836325 5.065459 15 C 1.767462 4.156935 7.871387 3.049441 4.334071 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043234 3.873628 6.163558 4.230800 1.347638 22 C 1.724666 6.033377 10.200059 5.191932 5.930259 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226191 6.618746 25 C 7.161400 5.440125 6.709647 4.051578 2.100627 26 C 4.725931 8.745122 12.492621 6.597139 7.747068 27 C 4.998996 8.083589 11.133277 4.939247 6.688018 28 C 6.103597 10.021183 13.600218 7.517292 8.756973 29 C 6.319292 9.447560 12.357809 6.107445 7.831986 30 C 6.796327 10.344670 13.546349 7.313325 8.801715 31 C 8.224167 11.736633 14.809110 8.537931 10.034409 32 H 2.779188 2.344667 6.093933 3.315639 4.137564 33 H 3.344886 3.897640 7.469498 2.610948 2.077584 34 H 3.487527 2.315031 6.364462 3.367663 2.063690 35 H 4.397714 4.968681 6.971111 2.550514 5.230602 36 H 4.790285 3.922225 5.482395 3.124018 5.219257 37 H 3.804451 4.613880 7.099638 3.865379 5.975116 38 H 5.275190 4.630790 6.431849 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342156 3.885636 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492334 42 H 5.949256 3.499203 6.176039 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239670 6.764387 44 H 8.094934 6.444165 7.219882 4.649402 3.142203 45 H 4.455565 8.718770 12.727094 7.095820 7.998520 46 H 4.930761 7.468947 10.215314 4.011633 6.036912 47 H 6.801285 10.876508 14.591082 8.555687 9.661091 48 H 7.141970 9.924456 12.478936 6.256373 8.131145 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635172 10.665161 12.640184 0.000000 10 C 3.245648 3.008962 4.534304 10.411758 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582170 2.447629 3.625978 10.435144 1.555464 13 C 4.696327 3.474429 4.466117 11.866997 1.542537 14 C 3.052186 5.431584 7.083461 10.149658 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754380 12.963487 2.585114 17 C 5.535153 3.762375 4.791739 12.274824 2.560604 18 C 1.384802 6.017534 7.778782 6.883409 4.472600 19 C 6.877094 5.295877 5.318002 14.268385 3.879525 20 C 6.872730 4.796069 5.347963 13.635437 3.858439 21 C 6.061143 2.209475 1.327229 12.248901 3.631556 22 C 2.320896 6.534286 8.002418 7.794420 4.859183 23 C 7.428452 5.449873 5.572520 14.550662 4.346590 24 C 2.463430 6.710963 8.602266 5.409236 5.576852 25 C 6.406556 1.327129 1.358841 11.685836 4.164370 26 C 3.757345 7.888681 9.665725 4.843276 6.869442 27 C 2.841774 6.503671 8.577283 4.845255 5.633411 28 C 4.894605 8.736330 10.578002 3.518502 7.967448 29 C 4.229946 7.503896 9.589709 3.519977 6.925616 30 C 5.091316 8.570613 10.549655 2.596134 7.999332 31 C 6.489158 9.695785 11.677551 1.164258 9.317563 32 H 3.335231 5.007831 6.146966 10.969037 2.149900 33 H 2.952240 2.746676 4.171377 9.455674 2.166980 34 H 4.068710 3.318942 3.932086 11.124108 2.198823 35 H 2.831678 5.336407 7.226793 9.373339 2.850324 36 H 4.089413 5.567806 7.052239 11.117657 2.786629 37 H 3.283026 6.432713 8.040158 10.195923 3.518752 38 H 3.798762 1.948932 4.087072 9.727235 1.947641 39 H 5.316844 3.602828 5.014781 11.583287 2.723637 40 H 7.603620 6.129836 5.873482 15.101982 4.740655 41 H 7.618914 5.369916 5.932648 14.054021 4.728495 42 H 6.414586 3.239055 2.154112 12.861922 4.036540 43 H 3.363978 7.402126 8.754220 7.763758 5.881603 44 H 7.111358 2.106056 2.153894 11.836965 5.001372 45 H 4.120200 8.306354 9.926017 5.643298 7.164062 46 H 2.461340 5.765529 7.925236 5.662558 4.851796 47 H 5.860464 9.683522 11.446729 3.500390 8.946405 48 H 4.857451 7.633387 9.780824 3.503115 7.247529 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636075 6.240938 4.770097 2.452530 23 C 5.092840 5.109326 2.804115 5.206589 6.557453 24 C 4.960798 5.585698 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196325 6.728060 8.382725 6.642191 4.749246 27 C 5.240868 5.828154 7.095441 5.413754 4.134983 28 C 7.389636 7.851547 9.486561 7.721938 5.998567 29 C 6.605828 7.092794 8.365910 6.689897 5.523444 30 C 7.573392 8.018435 9.486861 7.750029 6.330100 31 C 8.950433 9.339397 10.787151 9.059962 7.743474 32 H 1.093270 2.832581 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211254 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723113 38 H 3.238389 2.425684 2.756679 3.803923 3.774674 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652075 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521932 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384524 6.910187 8.652337 6.947104 4.881250 46 H 4.587798 5.228184 6.250644 4.655694 3.726503 47 H 8.329165 8.754223 10.470190 8.695968 6.895316 48 H 7.066107 7.518149 8.611249 7.018639 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350353 6.851453 4.586995 5.043039 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220473 25 C 4.968106 4.412022 7.277514 5.652954 5.155874 26 C 9.166537 9.211352 2.517584 10.535606 10.578847 27 C 8.149310 7.629923 2.490562 9.457532 9.006045 28 C 10.362836 10.206869 3.789996 11.725428 11.588434 29 C 9.471369 8.799538 3.772762 10.763230 10.166385 30 C 10.507736 10.030180 4.287297 11.837061 11.409129 31 C 11.854681 11.249319 5.719157 13.170135 12.619370 32 H 2.750309 3.868179 4.322567 3.981730 4.836033 33 H 4.150495 4.513085 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128204 35 H 4.575484 3.871272 4.126971 5.598084 5.022783 36 H 3.379584 3.033851 5.371782 4.165155 3.876806 37 H 4.555274 4.658964 4.314246 5.519770 5.604957 38 H 4.048149 2.928878 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831210 7.126465 4.436117 5.401258 43 H 7.620537 8.392068 2.219117 8.960275 9.642026 44 H 5.858909 4.972194 7.981657 6.443622 5.626585 45 H 9.291591 9.603513 2.749709 10.661809 10.944228 46 H 7.388329 6.671857 2.678978 8.652674 8.037142 47 H 11.293557 11.236290 4.664379 12.664405 12.616300 48 H 9.807862 8.878739 4.639598 11.046380 10.213947 21 22 23 24 25 21 C 0.000000 22 C 6.937162 0.000000 23 C 5.124449 8.895830 0.000000 24 C 7.823502 2.545197 9.849465 0.000000 25 C 2.097995 7.725860 5.710423 7.944572 0.000000 26 C 8.875901 3.036609 11.154559 1.406974 9.068696 27 C 7.964751 3.786661 9.810873 1.406464 7.727222 28 C 9.900716 4.422827 12.261271 2.431890 9.876836 29 C 9.089882 4.971104 11.047635 2.432116 8.656161 30 C 10.004680 5.234984 12.220595 2.813104 9.695151 31 C 11.223674 6.643168 13.493552 4.244980 10.761144 32 H 4.988759 4.228143 4.855461 5.705233 6.083745 33 H 3.207798 3.877200 6.151043 4.659186 3.883484 34 H 2.656257 4.664657 5.118690 6.069858 4.152248 35 H 6.450333 4.888056 5.757585 4.935857 6.578029 36 H 6.207125 5.794874 4.349117 6.428273 6.649664 37 H 7.053425 4.630460 5.961327 5.385208 7.645657 38 H 3.705614 5.723547 5.158625 5.645206 3.174786 39 H 4.725277 7.342170 3.377251 7.482247 4.343362 40 H 5.098476 8.544140 2.165047 10.014389 6.399774 41 H 5.823982 9.489337 2.146608 9.898511 5.621760 42 H 1.080756 7.005837 5.207019 8.215626 3.156844 43 H 7.684401 1.079839 9.868441 2.952490 8.541116 44 H 3.142669 8.543817 6.312704 8.506354 1.081126 45 H 9.044433 2.739168 11.398095 2.167362 9.464721 46 H 7.355934 4.052179 8.908177 2.149809 7.012067 47 H 10.756783 5.081670 13.250626 3.414228 10.792877 48 H 9.401421 5.912175 11.199394 3.414594 8.738142 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831302 6.158581 8.101231 7.540696 8.419296 33 H 5.748486 4.955045 6.845151 6.191587 7.043439 34 H 7.105770 6.517334 8.320312 7.822373 8.644710 35 H 6.274521 4.732300 7.219801 5.922352 7.075723 36 H 7.724103 6.403924 8.788619 7.648999 8.763130 37 H 6.545847 5.588492 7.650709 6.845967 7.788860 38 H 6.976197 5.284909 7.825304 6.356793 7.562086 39 H 8.873771 7.083561 9.761689 8.160692 9.451006 40 H 11.185448 10.275715 12.424300 11.608918 12.626334 41 H 11.282033 9.554942 12.219788 10.638455 11.933704 42 H 9.200119 8.519056 10.305974 9.700992 10.541358 43 H 2.926828 4.330353 4.266013 5.333069 5.313737 44 H 9.627645 8.138482 10.322364 8.943347 10.013881 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360247 3.261287 0.000000 34 H 10.004861 2.627891 1.778622 0.000000 35 H 8.321061 3.063828 4.280476 4.770096 0.000000 36 H 10.046847 2.501897 4.734407 4.553631 1.775594 37 H 9.103453 2.479984 4.867472 4.902670 1.773903 38 H 8.727068 4.050847 2.614621 3.474773 3.505339 39 H 10.601279 4.328446 4.554869 4.594173 3.571132 40 H 13.986251 4.506062 6.160590 4.657541 6.465946 41 H 13.081725 5.815113 6.625921 6.127891 5.585107 42 H 11.807055 4.952247 3.590985 2.557400 6.882579 43 H 6.651467 5.161605 4.726986 5.455464 5.940456 44 H 10.980875 7.016896 4.779593 5.204778 7.178613 45 H 4.589836 6.865259 5.949607 7.126949 6.738456 46 H 4.605449 5.591468 4.473882 6.014553 3.875137 47 H 2.681002 8.979101 7.730184 9.157811 8.238955 48 H 2.681836 8.067395 6.681200 8.342866 6.136880 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837636 0.000000 39 H 3.188715 4.731882 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383240 4.731129 43 H 6.825908 5.584486 6.724306 8.405204 9.385452 44 H 7.340231 8.396047 3.701842 4.740042 7.225437 45 H 8.033187 6.757074 7.503323 9.377395 11.222588 46 H 5.574945 4.975930 4.378465 6.068889 9.523836 47 H 9.773760 8.564618 8.853807 10.817856 13.325063 48 H 7.894771 7.258442 6.438902 8.133601 11.950431 41 42 43 44 45 41 H 0.000000 42 H 6.271367 0.000000 43 H 10.535916 7.681638 0.000000 44 H 5.907862 4.172553 9.360540 0.000000 45 H 11.718148 9.246243 2.263640 10.105957 0.000000 46 H 8.539464 7.974190 4.802554 7.399683 4.301879 47 H 13.269391 11.114745 4.714019 11.244621 2.454478 48 H 10.582765 10.102269 6.354468 8.905863 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286129171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2055 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3061 1669. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 2 cycles NFock= 2 Conv=0.92D-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 0.000000484 -0.000002236 -0.000001572 2 9 0.000000340 -0.000002021 -0.000000463 3 9 0.000000010 0.000000402 -0.000000070 4 8 -0.000000189 0.000000996 0.000000418 5 7 -0.000000182 -0.000000934 0.000002244 6 7 0.000000013 -0.000000084 -0.000000982 7 7 -0.000000365 0.000000222 0.000002662 8 7 -0.000000351 -0.000001151 0.000003945 9 7 -0.000000454 0.000002479 0.000000014 10 6 0.000000052 -0.000000063 0.000000063 11 6 0.000000241 -0.000000380 -0.000001217 12 6 0.000000038 -0.000001147 0.000000984 13 6 0.000000054 0.000000060 0.000000110 14 6 0.000000197 0.000000750 -0.000002100 15 6 0.000000422 -0.000000670 -0.000001348 16 6 0.000000031 -0.000000947 -0.000000233 17 6 -0.000000244 0.000001162 0.000000166 18 6 0.000000100 -0.000000646 -0.000001243 19 6 0.000000146 -0.000000816 -0.000000360 20 6 -0.000000265 0.000001264 0.000000258 21 6 -0.000000279 -0.000001484 0.000002891 22 6 0.000000451 -0.000001862 -0.000001342 23 6 -0.000000016 0.000000273 0.000000016 24 6 0.000000139 0.000000003 -0.000000836 25 6 -0.000000530 -0.000000009 0.000003842 26 6 0.000000364 -0.000000509 -0.000001025 27 6 -0.000000132 0.000001262 -0.000000634 28 6 0.000000097 0.000000134 -0.000000926 29 6 -0.000000121 0.000001898 -0.000000284 30 6 -0.000000194 0.000001278 -0.000000359 31 6 -0.000000050 0.000002055 -0.000000322 32 1 0.000000345 -0.000001121 -0.000001546 33 1 0.000000019 -0.000001082 0.000001047 34 1 0.000000165 -0.000001969 0.000000697 35 1 0.000000042 0.000001501 -0.000001821 36 1 0.000000148 0.000000989 -0.000002143 37 1 0.000000343 0.000000489 -0.000003020 38 1 -0.000000339 0.000001094 0.000001323 39 1 -0.000000296 0.000001928 0.000000458 40 1 0.000000304 -0.000001603 -0.000000515 41 1 -0.000000331 0.000002145 0.000000420 42 1 -0.000000003 -0.000002498 0.000002589 43 1 0.000000580 -0.000002494 -0.000001553 44 1 -0.000000697 0.000000666 0.000004502 45 1 0.000000357 -0.000001468 -0.000001386 46 1 -0.000000205 0.000001651 -0.000000370 47 1 0.000000158 -0.000000324 -0.000000997 48 1 -0.000000396 0.000002815 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004502 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000035 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 Trust test= 0.00D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00087 0.00240 0.00328 0.00473 0.00502 Eigenvalues --- 0.00725 0.00961 0.01298 0.01368 0.01473 Eigenvalues --- 0.01744 0.01778 0.01867 0.01999 0.02017 Eigenvalues --- 0.02081 0.02089 0.02106 0.02117 0.02129 Eigenvalues --- 0.02132 0.02145 0.02162 0.02169 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02253 0.02386 Eigenvalues --- 0.02444 0.02494 0.02891 0.03771 0.04174 Eigenvalues --- 0.04754 0.04891 0.05357 0.05503 0.05517 Eigenvalues --- 0.05622 0.05838 0.05872 0.06507 0.07191 Eigenvalues --- 0.07997 0.08250 0.08281 0.09431 0.12481 Eigenvalues --- 0.14405 0.15301 0.15423 0.15981 0.15999 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16029 0.16080 0.16113 0.16180 0.17220 Eigenvalues --- 0.18070 0.18928 0.19663 0.20450 0.21954 Eigenvalues --- 0.22361 0.22697 0.22943 0.23908 0.23939 Eigenvalues --- 0.24059 0.24313 0.24820 0.24954 0.24996 Eigenvalues --- 0.25181 0.25414 0.25765 0.26017 0.26371 Eigenvalues --- 0.26891 0.27753 0.28435 0.29172 0.30471 Eigenvalues --- 0.30982 0.31663 0.32608 0.34290 0.34420 Eigenvalues --- 0.34543 0.34647 0.34691 0.34826 0.35092 Eigenvalues --- 0.35196 0.35434 0.35450 0.35499 0.35533 Eigenvalues --- 0.35617 0.35664 0.35712 0.35910 0.36092 Eigenvalues --- 0.36124 0.40783 0.41074 0.41206 0.41764 Eigenvalues --- 0.42158 0.42765 0.43929 0.44259 0.44959 Eigenvalues --- 0.45634 0.46142 0.46455 0.46791 0.47138 Eigenvalues --- 0.47174 0.48002 0.48493 0.49402 0.50558 Eigenvalues --- 0.51310 0.53206 0.53684 0.55116 0.59413 Eigenvalues --- 0.62533 0.63188 1.25716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.83547015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.68628483D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 -0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 -0.00000 0.00000 0.00000 0.00000 2.62617 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R42 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 -0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 -0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 -0.00000 0.00000 0.00000 0.00000 1.90627 A5 2.27600 0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 -0.00000 0.00000 -0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 -0.00000 0.00000 -0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 -0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A28 2.10926 -0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 -0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 -0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89607 0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 0.00000 0.00000 0.00000 2.10678 A38 2.19722 -0.00000 0.00000 -0.00000 -0.00000 2.19722 A39 2.08116 0.00000 0.00000 -0.00000 -0.00000 2.08115 A40 2.04043 -0.00000 0.00000 0.00000 0.00000 2.04043 A41 2.16160 -0.00000 0.00000 0.00000 0.00000 2.16160 A42 2.13325 -0.00000 0.00000 0.00000 0.00000 2.13325 A43 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A45 1.99830 0.00000 0.00000 0.00000 0.00000 1.99831 A46 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 A47 2.20867 -0.00000 0.00000 -0.00000 -0.00000 2.20866 A48 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 A49 2.11190 -0.00000 0.00000 0.00000 0.00000 2.11190 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A52 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A55 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14373 A56 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 A57 1.92725 -0.00000 0.00000 -0.00000 -0.00000 1.92725 A58 2.10459 0.00000 0.00000 0.00000 0.00000 2.10459 A59 2.25134 0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A61 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 0.00000 0.00000 -0.00000 -0.00000 2.12544 A64 2.08811 -0.00000 0.00000 -0.00000 -0.00000 2.08810 A65 2.06964 -0.00000 0.00000 0.00000 0.00000 2.06964 A66 2.00372 0.00000 0.00000 0.00000 0.00000 2.00372 A67 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A68 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A71 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A72 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A75 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A76 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A77 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09160 A78 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A79 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09880 A80 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A83 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A84 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.11370 -0.00000 0.00000 -0.00000 -0.00000 3.11370 D3 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D4 3.13500 0.00000 0.00000 -0.00001 -0.00001 3.13499 D5 -2.79323 -0.00000 0.00000 -0.00001 -0.00001 -2.79324 D6 -0.71566 0.00000 0.00000 -0.00001 -0.00001 -0.71566 D7 1.40947 0.00000 0.00000 -0.00000 -0.00000 1.40947 D8 3.12109 -0.00000 0.00000 0.00000 0.00000 3.12109 D9 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D10 -0.99103 0.00000 0.00000 0.00000 0.00000 -0.99103 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D120 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.164335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759264 -1.788606 2.573340 2 9 0 -3.574822 -1.117907 1.751763 3 9 0 -7.052539 -1.122881 -1.405420 4 8 0 -0.882026 0.262057 -1.288561 5 7 0 -2.111507 2.063641 0.702087 6 7 0 1.548882 -1.025122 0.243741 7 7 0 -1.791318 2.766978 -0.420142 8 7 0 -3.438905 3.816358 0.722263 9 7 0 8.657584 1.019055 -1.649290 10 6 0 -1.570866 -0.221839 -0.151409 11 6 0 -0.894436 -1.581156 0.257390 12 6 0 -1.432242 0.809492 1.004708 13 6 0 -3.057708 -0.467875 -0.480327 14 6 0 -0.816473 -2.551476 -0.935733 15 6 0 0.477238 -1.408278 0.870480 16 6 0 -3.986467 -0.899726 0.471613 17 6 0 -3.548638 -0.270468 -1.777061 18 6 0 2.662383 -0.996683 1.066530 19 6 0 -5.327288 -1.127110 0.195716 20 6 0 -4.886912 -0.485105 -2.106424 21 6 0 -3.094693 2.706124 1.362914 22 6 0 2.421636 -1.379268 2.364929 23 6 0 -5.754498 -0.909995 -1.108752 24 6 0 3.956496 -0.572111 0.501941 25 6 0 -2.618365 3.803193 -0.360782 26 6 0 5.141234 -0.601736 1.260289 27 6 0 4.020715 -0.122621 -0.829216 28 6 0 6.349501 -0.193961 0.713167 29 6 0 5.224542 0.287072 -1.387253 30 6 0 6.400546 0.255135 -0.618698 31 6 0 7.645241 0.676360 -1.187534 32 1 0 -1.536838 -2.021085 1.024867 33 1 0 -0.372166 1.022294 1.156663 34 1 0 -1.858028 0.424840 1.930457 35 1 0 -0.164093 -2.148550 -1.711255 36 1 0 -1.808306 -2.720585 -1.361865 37 1 0 -0.415539 -3.514106 -0.607278 38 1 0 -1.063162 1.220974 -1.357158 39 1 0 -2.850951 0.053122 -2.539710 40 1 0 -6.007484 -1.459890 0.969959 41 1 0 -5.254752 -0.328902 -3.113873 42 1 0 -3.515343 2.339377 2.288433 43 1 0 3.110591 -1.440072 3.194203 44 1 0 -2.621743 4.570504 -1.122396 45 1 0 5.125931 -0.950568 2.287058 46 1 0 3.111244 -0.098438 -1.417138 47 1 0 7.255713 -0.222475 1.308089 48 1 0 5.260964 0.632835 -2.414550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461965 0.000000 3 F 8.791928 4.697057 0.000000 4 O 4.670474 4.289407 6.325104 0.000000 5 N 5.155844 3.655867 6.245743 2.952966 0.000000 6 N 2.575545 5.341824 8.758638 3.148665 4.811340 7 N 6.018285 4.794829 6.616813 2.802783 1.362571 8 N 7.243392 5.042352 6.479311 4.818101 2.198729 9 N 9.386000 12.874996 15.857343 9.576394 11.072193 10 C 3.912610 2.905313 5.695012 1.414839 2.498834 11 C 2.853311 3.103582 6.395092 2.405733 3.868277 12 C 3.743450 2.977181 6.413308 2.421054 1.458037 13 C 5.063446 2.381633 4.152530 2.433030 2.949911 14 C 3.921545 4.109288 6.414828 2.836327 5.065459 15 C 1.767462 4.156942 7.871386 3.049438 4.334072 16 C 5.265864 1.362291 3.601924 3.753066 3.514276 17 C 6.307832 3.629247 3.625197 2.762794 3.695888 18 C 2.553327 6.275904 10.025277 4.437760 5.682291 19 C 6.567860 2.343609 2.353752 4.888069 4.558350 20 C 7.448396 4.124030 2.363918 4.155269 4.699650 21 C 6.043237 3.873621 6.163563 4.230801 1.347639 22 C 1.724666 6.033390 10.200062 5.191928 5.930266 23 C 7.533848 3.602327 1.348422 5.014681 5.039150 24 C 3.999105 7.653803 11.186609 5.226187 6.618755 25 C 7.161401 5.440118 6.709648 4.051578 2.100627 26 C 4.725931 8.745148 12.492626 6.597154 7.747134 27 C 4.998994 8.083577 11.133261 4.939215 6.687958 28 C 6.103596 10.021205 13.600221 7.517304 8.757029 29 C 6.319291 9.447549 12.357792 6.107417 7.831932 30 C 6.796326 10.344675 13.546341 7.313318 8.801717 31 C 8.224165 11.736638 14.809101 8.537923 10.034408 32 H 2.779191 2.344672 6.093934 3.315639 4.137562 33 H 3.344886 3.897642 7.469501 2.610946 2.077584 34 H 3.487529 2.315034 6.364469 3.367663 2.063690 35 H 4.397715 4.968681 6.971100 2.550514 5.230602 36 H 4.790285 3.922223 5.482385 3.124023 5.219257 37 H 3.804451 4.613883 7.099631 3.865380 5.975116 38 H 5.275189 4.630787 6.431845 0.978284 2.459594 39 H 6.524484 4.506888 4.508098 2.342155 3.885641 40 H 6.961879 2.577986 2.616896 5.859721 5.259816 41 H 8.404969 5.207600 2.604084 4.775115 5.492340 42 H 5.949259 3.499196 6.176046 4.903519 2.136183 43 H 2.456763 6.846837 11.160035 6.239664 6.764390 44 H 8.094934 6.444158 7.219881 4.649402 3.142203 45 H 4.455563 8.718810 12.727106 7.095848 7.998632 46 H 4.930759 7.468917 10.215288 4.011570 6.036790 47 H 6.801284 10.876540 14.591091 8.555709 9.661179 48 H 7.141969 9.924433 12.478912 6.256329 8.131049 6 7 8 9 10 6 N 0.000000 7 N 5.096832 0.000000 8 N 6.967563 2.262926 0.000000 9 N 7.635173 10.665158 12.640183 0.000000 10 C 3.245648 3.008961 4.534304 10.411755 0.000000 11 C 2.505825 4.491071 5.985281 10.081547 1.572392 12 C 3.582175 2.447629 3.625978 10.435142 1.555464 13 C 4.696325 3.474427 4.466116 11.866992 1.542537 14 C 3.052183 5.431585 7.083461 10.149660 2.571280 15 C 1.299242 4.923902 6.531077 8.897147 2.578104 16 C 5.541456 4.365618 4.754377 12.963486 2.585114 17 C 5.535147 3.762377 4.791744 12.274813 2.560604 18 C 1.384802 6.017541 7.778792 6.883408 4.472600 19 C 6.877094 5.295874 5.318000 14.268381 3.879526 20 C 6.872724 4.796070 5.347970 13.635425 3.858439 21 C 6.061149 2.209475 1.327229 12.248901 3.631555 22 C 2.320896 6.534291 8.002426 7.794418 4.859184 23 C 7.428449 5.449873 5.572522 14.550654 4.346590 24 C 2.463431 6.710970 8.602277 5.409236 5.576852 25 C 6.406560 1.327129 1.358841 11.685832 4.164370 26 C 3.757342 7.888749 9.665807 4.843276 6.869461 27 C 2.841778 6.503603 8.577213 4.845255 5.633386 28 C 4.894603 8.736389 10.578074 3.518501 7.967464 29 C 4.229949 7.503835 9.589642 3.519977 6.925595 30 C 5.091317 8.570614 10.549658 2.596134 7.999329 31 C 6.489159 9.695784 11.677551 1.164258 9.317561 32 H 3.335231 5.007830 6.146964 10.969038 2.149900 33 H 2.952247 2.746676 4.171377 9.455673 2.166980 34 H 4.068714 3.318942 3.932086 11.124108 2.198823 35 H 2.831674 5.336408 7.226793 9.373341 2.850323 36 H 4.089409 5.567807 7.052238 11.117659 2.786630 37 H 3.283021 6.432714 8.040157 10.195925 3.518752 38 H 3.798763 1.948932 4.087073 9.727230 1.947641 39 H 5.316835 3.602832 5.014788 11.583274 2.723637 40 H 7.603622 6.129833 5.873478 15.101981 4.740656 41 H 7.618905 5.369919 5.932657 14.054005 4.728495 42 H 6.414592 3.239055 2.154112 12.861922 4.036539 43 H 3.363978 7.402127 8.754225 7.763752 5.881603 44 H 7.111362 2.106056 2.153894 11.836960 5.001371 45 H 4.120192 8.306469 9.926157 5.643298 7.164095 46 H 2.461348 5.765390 7.925094 5.662559 4.851747 47 H 5.860461 9.683614 11.446844 3.500389 8.946431 48 H 4.857457 7.633276 9.780702 3.503115 7.247494 11 12 13 14 15 11 C 0.000000 12 C 2.561819 0.000000 13 C 2.542315 2.545415 0.000000 14 C 1.539852 3.929451 3.093852 0.000000 15 C 1.512367 2.929613 3.899344 2.498599 0.000000 16 C 3.173467 3.119243 1.398313 3.841584 4.510253 17 C 3.591891 3.658372 1.400536 3.657261 4.950935 18 C 3.694222 4.475717 5.949105 4.304518 2.232197 19 C 4.456472 4.424509 2.458174 4.863790 5.850375 20 C 4.767474 4.825957 2.447544 4.712630 6.203894 21 C 4.944096 2.547404 3.670583 6.173850 5.470784 22 C 3.934312 4.636081 6.240940 4.770094 2.452530 23 C 5.092839 5.109330 2.804116 5.206581 6.557453 24 C 4.960797 5.585705 7.083415 5.363396 3.597253 25 C 5.687291 3.497670 4.295269 6.630173 6.185320 26 C 6.196320 6.728110 8.382739 6.642159 4.749244 27 C 5.240872 5.828108 7.095421 5.413785 4.134985 28 C 7.389632 7.851589 9.486572 7.721913 5.998565 29 C 6.605832 7.092755 8.365891 6.689924 5.523446 30 C 7.573391 8.018437 9.486857 7.750028 6.330100 31 C 8.950433 9.339397 10.787146 9.059963 7.743474 32 H 1.093270 2.832580 2.644072 2.155039 2.110894 33 H 2.803464 1.091850 3.480299 4.165017 2.590573 34 H 2.784184 1.089157 2.836909 4.261261 3.152355 35 H 2.175063 4.211255 3.565510 1.090588 2.761279 36 H 2.180698 4.266560 2.722648 1.092665 3.453871 37 H 2.171011 4.725006 4.034439 1.093292 2.723111 38 H 3.238390 2.425685 2.756675 3.803924 3.774674 39 H 3.784519 3.892008 2.134302 3.673659 4.984167 40 H 5.163886 5.107263 3.433453 5.636472 6.485690 41 H 5.652071 5.733256 3.432474 5.420558 7.063697 42 H 5.134673 2.885794 3.969399 6.449775 5.656519 43 H 4.968402 5.521935 7.245361 5.806327 3.512158 44 H 6.536843 4.481596 5.097802 7.349588 7.022896 45 H 6.384513 6.910272 8.652362 6.947047 4.881243 46 H 4.587806 5.228091 6.250605 4.655760 3.726507 47 H 8.329160 8.754288 10.470210 8.695928 6.895313 48 H 7.066114 7.518081 8.611218 7.018687 6.151552 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676116 6.869511 0.000000 19 C 1.387669 2.790929 8.038045 0.000000 20 C 2.762062 1.394821 8.204950 2.430216 0.000000 21 C 3.819926 4.350358 6.851463 4.586994 5.043045 22 C 6.699133 7.350489 1.374835 8.050770 8.614372 23 C 2.371412 2.391956 8.693863 1.389707 1.388736 24 C 7.949774 7.849323 1.474364 9.305398 9.220466 25 C 4.968102 4.412025 7.277522 5.652950 5.155877 26 C 9.166555 9.211358 2.517584 10.535620 10.578850 27 C 8.149295 7.629900 2.490562 9.457518 9.006024 28 C 10.362852 10.206873 3.789996 11.725440 11.588436 29 C 9.471354 8.799516 3.772762 10.763216 10.166364 30 C 10.507736 10.030171 4.287296 11.837059 11.409118 31 C 11.854680 11.249309 5.719156 13.170132 12.619358 32 H 2.750312 3.868178 4.322568 3.981732 4.836032 33 H 4.150497 4.513086 3.645940 5.486036 5.770868 34 H 2.900509 4.133680 4.816764 4.177755 5.128211 35 H 4.575480 3.871262 4.126966 5.598077 5.022771 36 H 3.379579 3.033845 5.371777 4.165148 3.876797 37 H 4.555273 4.658958 4.314239 5.519767 5.604949 38 H 4.048146 2.928875 4.967087 5.109568 4.253607 39 H 3.356394 1.083103 6.671125 3.873984 2.150015 40 H 2.155607 3.873857 8.682769 1.082987 3.416141 41 H 3.845789 2.168249 8.977901 3.405257 1.083817 42 H 3.743605 4.831215 7.126475 4.436118 5.401265 43 H 7.620545 8.392066 2.219117 8.960283 9.642026 44 H 5.858904 4.972196 7.981664 6.443617 5.626587 45 H 9.291621 9.603528 2.749706 10.661832 10.944239 46 H 7.388297 6.671818 2.678978 8.652646 8.037109 47 H 11.293581 11.236300 4.664379 12.664424 12.616307 48 H 9.807836 8.878707 4.639598 11.046356 10.213917 21 22 23 24 25 21 C 0.000000 22 C 6.937171 0.000000 23 C 5.124453 8.895834 0.000000 24 C 7.823513 2.545196 9.849462 0.000000 25 C 2.097994 7.725866 5.710424 7.944581 0.000000 26 C 8.875976 3.036610 11.154567 1.406974 9.068773 27 C 7.964688 3.786657 9.810856 1.406465 7.727148 28 C 9.900781 4.422827 12.261277 2.431890 9.876904 29 C 9.089824 4.971100 11.047618 2.432116 8.656092 30 C 10.004683 5.234981 12.220589 2.813103 9.695152 31 C 11.223676 6.643165 13.493544 4.244979 10.761143 32 H 4.988756 4.228146 4.855462 5.705234 6.083744 33 H 3.207799 3.877207 6.151045 4.659195 3.883484 34 H 2.656257 4.664665 5.118697 6.069865 4.152248 35 H 6.450333 4.888053 5.757574 4.935853 6.578029 36 H 6.207123 5.794871 4.349108 6.428269 6.649664 37 H 7.053424 4.630455 5.961322 5.385201 7.645657 38 H 3.705614 5.723549 5.158621 5.645207 3.174787 39 H 4.725283 7.342166 3.377251 7.482238 4.343368 40 H 5.098474 8.544150 2.165047 10.014393 6.399769 41 H 5.823990 9.489334 2.146608 9.898502 5.621766 42 H 1.080756 7.005847 5.207025 8.215637 3.156844 43 H 7.684407 1.079839 9.868446 2.952488 8.541117 44 H 3.142668 8.543822 6.312703 8.506362 1.081126 45 H 9.044561 2.739171 11.398110 2.167361 9.464852 46 H 7.355807 4.052174 8.908149 2.149809 7.011920 47 H 10.756886 5.081671 13.250638 3.414228 10.792986 48 H 9.401317 5.912171 11.199368 3.414594 8.738017 26 27 28 29 30 26 C 0.000000 27 C 2.418914 0.000000 28 C 1.387636 2.794151 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831298 6.158586 8.101228 7.540701 8.419297 33 H 5.748546 4.954992 6.845201 6.191542 7.043441 34 H 7.105818 6.517294 8.320352 7.822338 8.644712 35 H 6.274488 4.732335 7.219774 5.922382 7.075723 36 H 7.724073 6.403952 8.788595 7.649025 8.763130 37 H 6.545795 5.588539 7.650667 6.846008 7.788859 38 H 6.976233 5.284863 7.825335 6.356752 7.562083 39 H 8.873773 7.083535 9.761689 8.160666 9.450994 40 H 11.185465 10.275703 12.424315 11.608907 12.626335 41 H 11.282032 9.554920 12.219784 10.638432 11.933690 42 H 9.200193 8.518998 10.306038 9.700938 10.541363 43 H 2.926831 4.330346 4.266014 5.333062 5.313732 44 H 9.627724 8.138405 10.322434 8.943273 10.013881 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822500 0.000000 33 H 8.360247 3.261287 0.000000 34 H 10.004861 2.627890 1.778622 0.000000 35 H 8.321063 3.063828 4.280479 4.770096 0.000000 36 H 10.046848 2.501896 4.734408 4.553631 1.775594 37 H 9.103454 2.479984 4.867473 4.902670 1.773903 38 H 8.727065 4.050847 2.614621 3.474774 3.505339 39 H 10.601266 4.328445 4.554870 4.594177 3.571121 40 H 13.986251 4.506065 6.160593 4.657547 6.465940 41 H 13.081710 5.815112 6.625923 6.127897 5.585093 42 H 11.807057 4.952243 3.590985 2.557399 6.882577 43 H 6.651462 5.161608 4.726988 5.455468 5.940456 44 H 10.980872 7.016894 4.779592 5.204777 7.178613 45 H 4.589837 6.865248 5.949710 7.127033 6.738399 46 H 4.605449 5.591478 4.473771 6.014472 3.875215 47 H 2.681001 8.979096 7.730259 9.157873 8.238914 48 H 2.681835 8.067403 6.681122 8.342805 6.136934 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011377 4.837636 0.000000 39 H 3.188711 4.731875 2.441003 0.000000 40 H 4.965869 6.162574 6.086775 4.956883 0.000000 41 H 4.546171 6.312410 4.801832 2.500773 4.303885 42 H 6.468529 7.228914 4.533690 5.383246 4.731128 43 H 6.825908 5.584485 6.724305 8.405199 9.385464 44 H 7.340232 8.396047 3.701842 4.740047 7.225431 45 H 8.033134 6.756982 7.503384 9.377405 11.222615 46 H 5.575004 4.976028 4.378368 6.068847 9.523811 47 H 9.773721 8.564553 8.853856 10.817863 13.325086 48 H 7.894817 7.258515 6.438832 8.133566 11.950410 41 42 43 44 45 41 H 0.000000 42 H 6.271376 0.000000 43 H 10.535914 7.681644 0.000000 44 H 5.907867 4.172553 9.360540 0.000000 45 H 11.718152 9.246370 2.263652 10.106091 0.000000 46 H 8.539432 7.974073 4.802546 7.399529 4.301878 47 H 13.269393 11.114846 4.714022 11.244734 2.454480 48 H 10.582734 10.102172 6.354460 8.905726 4.962914 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691960 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286937096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2537 2101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3403 456. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 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 0.000000513 -0.000002330 -0.000001708 2 9 0.000000325 -0.000001990 -0.000000540 3 9 -0.000000327 0.000000352 -0.000000150 4 8 -0.000000198 0.000001069 0.000000347 5 7 -0.000000505 -0.000000880 0.000002391 6 7 0.000000228 -0.000000002 -0.000000762 7 7 -0.000000386 0.000000318 0.000002934 8 7 -0.000000283 -0.000001110 0.000003789 9 7 -0.000000344 0.000002538 -0.000000037 10 6 -0.000000130 -0.000000297 0.000000239 11 6 0.000000087 -0.000000046 -0.000001244 12 6 0.000000058 -0.000001177 0.000000803 13 6 -0.000000173 0.000000067 -0.000000288 14 6 0.000000195 0.000000627 -0.000002160 15 6 0.000000209 -0.000000786 -0.000001285 16 6 0.000000571 -0.000000856 -0.000000087 17 6 -0.000000121 0.000001177 0.000000430 18 6 0.000000684 -0.000000707 -0.000000972 19 6 -0.000000144 -0.000000878 -0.000000355 20 6 -0.000000167 0.000001310 0.000000204 21 6 0.000000207 -0.000001832 0.000002864 22 6 0.000000360 -0.000001721 -0.000001625 23 6 0.000000287 0.000000337 0.000000023 24 6 0.000000096 0.000000052 -0.000001036 25 6 -0.000000605 0.000000043 0.000003631 26 6 -0.000000093 -0.000000506 -0.000001274 27 6 -0.000000102 0.000001149 -0.000000234 28 6 -0.000000150 0.000000031 -0.000000602 29 6 -0.000000466 0.000001764 -0.000000228 30 6 -0.000000049 0.000001406 -0.000000630 31 6 -0.000000034 0.000002014 -0.000000335 32 1 0.000000428 -0.000001129 -0.000001464 33 1 0.000000014 -0.000001067 0.000001061 34 1 0.000000075 -0.000002016 0.000000699 35 1 0.000000039 0.000001527 -0.000001796 36 1 0.000000166 0.000000980 -0.000002157 37 1 0.000000346 0.000000448 -0.000003039 38 1 -0.000000240 0.000001164 0.000001266 39 1 -0.000000336 0.000001900 0.000000533 40 1 0.000000300 -0.000001633 -0.000000434 41 1 -0.000000362 0.000002141 0.000000434 42 1 -0.000000078 -0.000002454 0.000002656 43 1 0.000000540 -0.000002454 -0.000001657 44 1 -0.000000728 0.000000726 0.000004496 45 1 0.000000431 -0.000001419 -0.000001330 46 1 -0.000000085 0.000001626 -0.000000399 47 1 0.000000291 -0.000000273 -0.000000924 48 1 -0.000000342 0.000002798 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004496 RMS 0.000001243 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 0.000000084 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 DE= 1.91D-11 DEPred=-2.16D-11 R=-8.82D-01 Trust test=-8.82D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00239 0.00343 0.00444 0.00497 Eigenvalues --- 0.00736 0.00961 0.01295 0.01374 0.01472 Eigenvalues --- 0.01744 0.01786 0.01869 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02108 0.02117 0.02129 Eigenvalues --- 0.02133 0.02145 0.02162 0.02171 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02254 0.02386 Eigenvalues --- 0.02444 0.02487 0.02892 0.03772 0.04209 Eigenvalues --- 0.04755 0.04910 0.05373 0.05501 0.05517 Eigenvalues --- 0.05622 0.05826 0.05865 0.06512 0.07193 Eigenvalues --- 0.07982 0.08252 0.08309 0.09430 0.12476 Eigenvalues --- 0.14392 0.15313 0.15412 0.15978 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16031 0.16078 0.16121 0.16194 0.17216 Eigenvalues --- 0.18073 0.18896 0.19649 0.20291 0.21952 Eigenvalues --- 0.22363 0.22705 0.22999 0.23907 0.23971 Eigenvalues --- 0.24076 0.24310 0.24850 0.24958 0.24998 Eigenvalues --- 0.25181 0.25411 0.25764 0.26043 0.26399 Eigenvalues --- 0.26900 0.27712 0.28481 0.29157 0.30508 Eigenvalues --- 0.30974 0.31658 0.32556 0.34250 0.34421 Eigenvalues --- 0.34543 0.34642 0.34691 0.34822 0.35103 Eigenvalues --- 0.35269 0.35434 0.35457 0.35520 0.35533 Eigenvalues --- 0.35618 0.35663 0.35716 0.35911 0.36075 Eigenvalues --- 0.36122 0.40781 0.41099 0.41370 0.41769 Eigenvalues --- 0.42088 0.42712 0.43902 0.44316 0.45015 Eigenvalues --- 0.45639 0.46132 0.46397 0.46883 0.47152 Eigenvalues --- 0.47218 0.48043 0.48442 0.49399 0.50595 Eigenvalues --- 0.51350 0.53244 0.53788 0.55133 0.59353 Eigenvalues --- 0.62442 0.62990 1.25542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.52468974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41812 0.58188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 -0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 -0.00000 -0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 -0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 -0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R31 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 -0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 -0.00000 -0.00000 -0.00000 2.78614 R34 2.62617 0.00000 -0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 -0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 -0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 -0.00000 -0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 -0.00000 -0.00000 0.00000 -0.00000 2.62424 R46 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 -0.00000 0.00000 -0.00000 2.65551 R50 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 -0.00000 0.00000 0.00000 2.70585 A1 1.55710 0.00000 -0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 0.00000 0.00000 0.00000 0.00000 1.87702 A3 2.10072 0.00000 -0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 -0.00000 -0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 -0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 0.00000 0.00000 0.00000 0.00000 1.87044 A10 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 -0.00000 -0.00000 -0.00000 -0.00000 1.91943 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 -0.00000 0.00000 0.00000 0.00000 1.97877 A17 1.85209 -0.00000 0.00000 0.00000 0.00000 1.85209 A18 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.127926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788632 2.573324 2 9 0 -3.574815 -1.117919 1.751761 3 9 0 -7.052548 -1.122862 -1.405405 4 8 0 -0.882030 0.262057 -1.288567 5 7 0 -2.111500 2.063636 0.702091 6 7 0 1.548881 -1.025124 0.243735 7 7 0 -1.791310 2.766977 -0.420135 8 7 0 -3.438892 3.816357 0.722278 9 7 0 8.657584 1.019063 -1.649281 10 6 0 -1.570866 -0.221843 -0.151415 11 6 0 -0.894437 -1.581161 0.257377 12 6 0 -1.432237 0.809483 1.004706 13 6 0 -3.057710 -0.467874 -0.480328 14 6 0 -0.816475 -2.551475 -0.935752 15 6 0 0.477238 -1.408288 0.870468 16 6 0 -3.986465 -0.899729 0.471615 17 6 0 -3.548646 -0.270457 -1.777058 18 6 0 2.662381 -0.996689 1.066525 19 6 0 -5.327288 -1.127107 0.195723 20 6 0 -4.886922 -0.485088 -2.106415 21 6 0 -3.094681 2.706119 1.362924 22 6 0 2.421633 -1.379286 2.364921 23 6 0 -5.754505 -0.909983 -1.108742 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618354 3.803194 -0.360769 26 6 0 5.141219 -0.601672 1.260312 27 6 0 4.020726 -0.122679 -0.829234 28 6 0 6.349487 -0.193896 0.713192 29 6 0 5.224554 0.287015 -1.387269 30 6 0 6.400545 0.255140 -0.618694 31 6 0 7.645241 0.676366 -1.187527 32 1 0 -1.536839 -2.021095 1.024852 33 1 0 -0.372160 1.022282 1.156661 34 1 0 -1.858024 0.424828 1.930454 35 1 0 -0.164093 -2.148546 -1.711271 36 1 0 -1.808307 -2.720579 -1.361886 37 1 0 -0.415543 -3.514108 -0.607303 38 1 0 -1.063160 1.220976 -1.357158 39 1 0 -2.850962 0.053137 -2.539708 40 1 0 -6.007480 -1.459891 0.969968 41 1 0 -5.254767 -0.328877 -3.113861 42 1 0 -3.515330 2.339371 2.288442 43 1 0 3.110588 -1.440101 3.194194 44 1 0 -2.621732 4.570509 -1.122380 45 1 0 5.125906 -0.950451 2.287099 46 1 0 3.111265 -0.098543 -1.417174 47 1 0 7.255688 -0.222360 1.308132 48 1 0 5.260985 0.632732 -2.414582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670479 4.289407 6.325104 0.000000 5 N 5.155847 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758641 3.148668 4.811332 7 N 6.018288 4.794834 6.616814 2.802783 1.362572 8 N 7.243395 5.042359 6.479308 4.818100 2.198728 9 N 9.386002 12.874989 15.857350 9.576398 11.072183 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743452 2.977181 6.413306 2.421055 1.458038 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921543 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265858 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275895 10.025279 4.437765 5.682283 19 C 6.567854 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699646 21 C 6.043239 3.873627 6.163559 4.230800 1.347638 22 C 1.724666 6.033379 10.200059 5.191933 5.930262 23 C 7.533843 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186612 5.226190 6.618743 25 C 7.161405 5.440124 6.709648 4.051578 2.100627 26 C 4.725931 8.745129 12.492623 6.597146 7.747090 27 C 4.998995 8.083580 11.133272 4.939233 6.687984 28 C 6.103597 10.021188 13.600220 7.517298 8.756990 29 C 6.319291 9.447551 12.357804 6.107432 7.831953 30 C 6.796327 10.344667 13.546347 7.313322 8.801707 31 C 8.224167 11.736631 14.809108 8.537927 10.034399 32 H 2.779188 2.344668 6.093933 3.315639 4.137565 33 H 3.344890 3.897640 7.469499 2.610948 2.077584 34 H 3.487531 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968682 6.971111 2.550513 5.230601 36 H 4.790284 3.922227 5.482395 3.124017 5.219258 37 H 3.804448 4.613881 7.099638 3.865379 5.975117 38 H 5.275192 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961869 2.577985 2.616897 5.859721 5.259816 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949261 3.499202 6.176040 4.903519 2.136183 43 H 2.456763 6.846825 11.160031 6.239671 6.764388 44 H 8.094938 6.444164 7.219883 4.649402 3.142203 45 H 4.455564 8.718783 12.727099 7.095834 7.998563 46 H 4.930760 7.468931 10.215305 4.011605 6.036851 47 H 6.801284 10.876517 14.591087 8.555698 9.661122 48 H 7.141969 9.924442 12.478929 6.256353 8.131093 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635173 10.665148 12.640169 0.000000 10 C 3.245647 3.008962 4.534305 10.411754 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435135 1.555464 13 C 4.696326 3.474429 4.466117 11.866994 1.542537 14 C 3.052187 5.431584 7.083461 10.149662 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754380 12.963484 2.585114 17 C 5.535152 3.762376 4.791740 12.274821 2.560604 18 C 1.384802 6.017534 7.778782 6.883409 4.472600 19 C 6.877093 5.295877 5.318002 14.268382 3.879526 20 C 6.872729 4.796070 5.347965 13.635435 3.858439 21 C 6.061141 2.209475 1.327229 12.248888 3.631556 22 C 2.320896 6.534289 8.002421 7.794420 4.859184 23 C 7.428451 5.449874 5.572520 14.550659 4.346590 24 C 2.463430 6.710960 8.602263 5.409236 5.576851 25 C 6.406553 1.327129 1.358841 11.685821 4.164370 26 C 3.757344 7.888705 9.665752 4.843277 6.869449 27 C 2.841775 6.503633 8.577243 4.845255 5.633398 28 C 4.894604 8.736348 10.578023 3.518502 7.967453 29 C 4.229947 7.503860 9.589668 3.519977 6.925605 30 C 5.091317 8.570604 10.549644 2.596134 7.999329 31 C 6.489159 9.695774 11.677538 1.164258 9.317560 32 H 3.335231 5.007832 6.146967 10.969038 2.149900 33 H 2.952237 2.746677 4.171377 9.455664 2.166981 34 H 4.068708 3.318943 3.932086 11.124100 2.198823 35 H 2.831678 5.336406 7.226793 9.373343 2.850324 36 H 4.089413 5.567806 7.052240 11.117661 2.786629 37 H 3.283027 6.432713 8.040158 10.195930 3.518752 38 H 3.798760 1.948931 4.087072 9.727228 1.947641 39 H 5.316842 3.602829 5.014782 11.583285 2.723637 40 H 7.603620 6.129836 5.873482 15.101979 4.740655 41 H 7.618913 5.369917 5.932650 14.054019 4.728495 42 H 6.414584 3.239055 2.154112 12.861909 4.036540 43 H 3.363978 7.402127 8.754222 7.763756 5.881604 44 H 7.111356 2.106056 2.153894 11.836948 5.001372 45 H 4.120197 8.306399 9.926071 5.643298 7.164075 46 H 2.461344 5.765460 7.925165 5.662559 4.851772 47 H 5.860462 9.683554 11.446768 3.500390 8.946414 48 H 4.857453 7.633328 9.780758 3.503115 7.247511 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512368 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591894 3.658370 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304522 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636077 6.240939 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206588 6.557453 24 C 4.960798 5.585695 7.083415 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728077 8.382730 6.642179 4.749245 27 C 5.240870 5.828127 7.095432 5.413770 4.134983 28 C 7.389635 7.851559 9.486565 7.721930 5.998566 29 C 6.605830 7.092770 8.365901 6.689912 5.523444 30 C 7.573392 8.018429 9.486859 7.750032 6.330100 31 C 8.950434 9.339390 10.787148 9.059966 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485687 41 H 5.652074 5.733253 3.432473 5.420566 7.063701 42 H 5.134675 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521933 7.245360 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384520 6.910220 8.652347 6.947081 4.881247 46 H 4.587801 5.228137 6.250627 4.655726 3.726504 47 H 8.329163 8.754245 10.470198 8.695953 6.895315 48 H 7.066110 7.518111 8.611235 7.018663 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851453 4.586995 5.043040 22 C 6.699127 7.350491 1.374835 8.050764 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849328 1.474364 9.305396 9.220472 25 C 4.968106 4.412023 7.277514 5.652954 5.155875 26 C 9.166542 9.211356 2.517584 10.535610 10.578850 27 C 8.149302 7.629915 2.490562 9.457525 9.006038 28 C 10.362840 10.206872 3.789996 11.725431 11.588437 29 C 9.471361 8.799531 3.772762 10.763223 10.166379 30 C 10.507734 10.030178 4.287296 11.837059 11.409127 31 C 11.854678 11.249316 5.719157 13.170133 12.619368 32 H 2.750310 3.868178 4.322567 3.981731 4.836032 33 H 4.150496 4.513086 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598084 5.022783 36 H 3.379585 3.033850 5.371781 4.165156 3.876805 37 H 4.555275 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928879 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977908 3.405257 1.083817 42 H 3.743607 4.831211 7.126465 4.436117 5.401259 43 H 7.620538 8.392068 2.219116 8.960276 9.642026 44 H 5.858909 4.972195 7.981657 6.443622 5.626586 45 H 9.291602 9.603521 2.749708 10.661817 10.944234 46 H 7.388314 6.671842 2.678978 8.652662 8.037130 47 H 11.293564 11.236296 4.664379 12.664411 12.616305 48 H 9.807849 8.878727 4.639598 11.046369 10.213937 21 22 23 24 25 21 C 0.000000 22 C 6.937165 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823500 2.545196 9.849464 0.000000 25 C 2.097994 7.725863 5.710424 7.944569 0.000000 26 C 8.875926 3.036609 11.154562 1.406974 9.068722 27 C 7.964714 3.786659 9.810867 1.406464 7.727180 28 C 9.900734 4.422827 12.261274 2.431890 9.876856 29 C 9.089846 4.971102 11.047629 2.432116 8.656120 30 C 10.004670 5.234983 12.220593 2.813104 9.695141 31 C 11.223663 6.643167 13.493550 4.244979 10.761131 32 H 4.988759 4.228144 4.855461 5.705233 6.083746 33 H 3.207798 3.877203 6.151043 4.659183 3.883484 34 H 2.656257 4.664660 5.118691 6.069856 4.152248 35 H 6.450333 4.888054 5.757585 4.935857 6.578028 36 H 6.207125 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630458 5.961327 5.385209 7.645657 38 H 3.705614 5.723549 5.158625 5.645204 3.174786 39 H 4.725278 7.342171 3.377251 7.482246 4.343364 40 H 5.098476 8.544141 2.165047 10.014389 6.399774 41 H 5.823983 9.489337 2.146608 9.898510 5.621762 42 H 1.080756 7.005840 5.207020 8.215623 3.156844 43 H 7.684403 1.079839 9.868442 2.952489 8.541117 44 H 3.142669 8.543820 6.312704 8.506351 1.081126 45 H 9.044482 2.739169 11.398101 2.167361 9.464772 46 H 7.355871 4.052177 8.908167 2.149809 7.011994 47 H 10.756818 5.081670 13.250631 3.414228 10.792915 48 H 9.401364 5.912173 11.199384 3.414594 8.738075 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728801 2.459484 2.459922 1.431876 32 H 6.831300 6.158583 8.101229 7.540698 8.419296 33 H 5.748506 4.955014 6.845165 6.191559 7.043431 34 H 7.105786 6.517311 8.320323 7.822351 8.644704 35 H 6.274508 4.732318 7.219792 5.922368 7.075726 36 H 7.724092 6.403939 8.788611 7.649013 8.763133 37 H 6.545829 5.588517 7.650696 6.845990 7.788865 38 H 6.976210 5.284885 7.825314 6.356771 7.562081 39 H 8.873774 7.083553 9.761692 8.160684 9.451004 40 H 11.185452 10.275709 12.424303 11.608912 12.626333 41 H 11.282036 9.554936 12.219790 10.638449 11.933702 42 H 9.200143 8.519022 10.305992 9.700958 10.541349 43 H 2.926829 4.330350 4.266013 5.333066 5.313735 44 H 9.627672 8.138439 10.322385 8.943304 10.013870 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360238 3.261287 0.000000 34 H 10.004854 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280476 4.770096 0.000000 36 H 10.046851 2.501897 4.734407 4.553632 1.775594 37 H 9.103459 2.479984 4.867472 4.902671 1.773903 38 H 8.727062 4.050847 2.614621 3.474773 3.505338 39 H 10.601277 4.328446 4.554870 4.594173 3.571131 40 H 13.986249 4.506063 6.160590 4.657541 6.465946 41 H 13.081723 5.815113 6.625922 6.127891 5.585106 42 H 11.807044 4.952247 3.590985 2.557400 6.882579 43 H 6.651465 5.161605 4.726987 5.455465 5.940456 44 H 10.980861 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865254 5.949647 7.126981 6.738433 46 H 4.605449 5.591472 4.473826 6.014512 3.875174 47 H 2.681002 8.979099 7.730210 9.157831 8.238940 48 H 2.681836 8.067398 6.681156 8.342832 6.136907 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731880 2.441005 0.000000 40 H 4.965877 6.162577 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383241 4.731128 43 H 6.825908 5.584486 6.724307 8.405204 9.385454 44 H 7.340231 8.396047 3.701842 4.740043 7.225436 45 H 8.033166 6.757037 7.503348 9.377402 11.222596 46 H 5.574973 4.975978 4.378419 6.068874 9.523824 47 H 9.773746 8.564595 8.853825 10.817862 13.325069 48 H 7.894794 7.258479 6.438866 8.133589 11.950421 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535917 7.681640 0.000000 44 H 5.907864 4.172553 9.360541 0.000000 45 H 11.718152 9.246291 2.263645 10.106010 0.000000 46 H 8.539455 7.974131 4.802551 7.399607 4.301879 47 H 13.269395 11.114779 4.714020 11.244661 2.454478 48 H 10.582756 10.102216 6.354464 8.905790 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287422722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3226 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3164 597. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.46D-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 0.000000528 -0.000002225 -0.000001610 2 9 0.000000352 -0.000002026 -0.000000449 3 9 -0.000000009 0.000000397 -0.000000070 4 8 -0.000000196 0.000001065 0.000000428 5 7 -0.000000115 -0.000000897 0.000002113 6 7 0.000000135 -0.000000037 -0.000001039 7 7 -0.000000448 0.000000122 0.000002867 8 7 -0.000000432 -0.000001001 0.000003901 9 7 -0.000000354 0.000002515 -0.000000032 10 6 0.000000023 -0.000000048 0.000000080 11 6 0.000000194 -0.000000345 -0.000001215 12 6 0.000000008 -0.000001054 0.000000996 13 6 0.000000002 0.000000030 0.000000079 14 6 0.000000184 0.000000729 -0.000002099 15 6 0.000000289 -0.000000720 -0.000001244 16 6 0.000000073 -0.000000913 -0.000000344 17 6 -0.000000183 0.000001152 0.000000268 18 6 0.000000149 -0.000000669 -0.000001121 19 6 0.000000190 -0.000000827 -0.000000289 20 6 -0.000000233 0.000001279 0.000000236 21 6 -0.000000139 -0.000001681 0.000002896 22 6 0.000000441 -0.000001839 -0.000001424 23 6 -0.000000057 0.000000274 -0.000000011 24 6 0.000000096 0.000000008 -0.000000893 25 6 -0.000000473 -0.000000030 0.000003780 26 6 0.000000346 -0.000000501 -0.000001066 27 6 -0.000000082 0.000001263 -0.000000596 28 6 0.000000124 0.000000151 -0.000000967 29 6 -0.000000121 0.000001886 -0.000000249 30 6 -0.000000135 0.000001296 -0.000000391 31 6 -0.000000282 0.000001971 -0.000000212 32 1 0.000000363 -0.000001116 -0.000001547 33 1 -0.000000019 -0.000001106 0.000001039 34 1 0.000000178 -0.000001963 0.000000685 35 1 0.000000051 0.000001509 -0.000001833 36 1 0.000000154 0.000000990 -0.000002145 37 1 0.000000346 0.000000479 -0.000003020 38 1 -0.000000317 0.000001058 0.000001301 39 1 -0.000000316 0.000001925 0.000000465 40 1 0.000000290 -0.000001607 -0.000000518 41 1 -0.000000341 0.000002145 0.000000415 42 1 -0.000000035 -0.000002497 0.000002631 43 1 0.000000551 -0.000002503 -0.000001575 44 1 -0.000000707 0.000000687 0.000004499 45 1 0.000000369 -0.000001452 -0.000001368 46 1 -0.000000190 0.000001640 -0.000000375 47 1 0.000000135 -0.000000309 -0.000001006 48 1 -0.000000388 0.000002795 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004499 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000021 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= -3.64D-11 DEPred=-3.13D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00240 0.00315 0.00474 0.00505 Eigenvalues --- 0.00728 0.00962 0.01297 0.01370 0.01473 Eigenvalues --- 0.01744 0.01778 0.01868 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02107 0.02117 0.02129 Eigenvalues --- 0.02133 0.02145 0.02162 0.02171 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02254 0.02387 Eigenvalues --- 0.02444 0.02495 0.02891 0.03773 0.04192 Eigenvalues --- 0.04758 0.04901 0.05368 0.05502 0.05517 Eigenvalues --- 0.05622 0.05841 0.05866 0.06506 0.07195 Eigenvalues --- 0.08000 0.08250 0.08283 0.09431 0.12487 Eigenvalues --- 0.14396 0.15335 0.15426 0.15980 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16082 0.16114 0.16191 0.17214 Eigenvalues --- 0.18071 0.18935 0.19661 0.20425 0.21957 Eigenvalues --- 0.22363 0.22710 0.22975 0.23910 0.23943 Eigenvalues --- 0.24061 0.24320 0.24837 0.24967 0.24997 Eigenvalues --- 0.25184 0.25413 0.25767 0.26036 0.26386 Eigenvalues --- 0.26885 0.27750 0.28465 0.29186 0.30497 Eigenvalues --- 0.31019 0.31682 0.32699 0.34268 0.34420 Eigenvalues --- 0.34544 0.34651 0.34691 0.34828 0.35104 Eigenvalues --- 0.35212 0.35434 0.35453 0.35509 0.35533 Eigenvalues --- 0.35616 0.35663 0.35714 0.35914 0.36097 Eigenvalues --- 0.36140 0.40759 0.41090 0.41238 0.41764 Eigenvalues --- 0.42142 0.42769 0.43907 0.44287 0.44990 Eigenvalues --- 0.45631 0.46144 0.46458 0.46842 0.47152 Eigenvalues --- 0.47173 0.48013 0.48494 0.49372 0.50526 Eigenvalues --- 0.51318 0.53213 0.53742 0.55131 0.59469 Eigenvalues --- 0.62508 0.63312 1.25700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.97059324D-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: 0.79553 0.20447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 -0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 -0.00000 0.00000 -0.00000 2.54815 R5 2.67366 0.00000 -0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 0.00000 2.45521 R11 2.61690 -0.00000 -0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 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-0.00000 -3.13999 D97 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D98 -0.00217 -0.00000 -0.00000 0.00000 0.00000 -0.00217 D99 -0.00168 0.00000 -0.00000 0.00000 0.00000 -0.00168 D100 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D101 -3.13781 -0.00000 0.00000 -0.00000 0.00000 -3.13781 D102 0.00918 0.00000 0.00000 -0.00000 0.00000 0.00918 D103 0.00306 -0.00000 0.00000 -0.00000 0.00000 0.00306 D104 -3.13313 0.00000 0.00000 -0.00000 0.00000 -3.13313 D105 3.13850 -0.00000 -0.00000 0.00000 -0.00000 3.13850 D106 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00239 -0.00000 -0.00000 0.00000 -0.00000 -0.00239 D108 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14115 D109 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D111 3.13459 0.00000 -0.00000 -0.00000 -0.00000 3.13459 D112 -0.00439 -0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D113 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D114 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 -0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 -0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.981301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759263 -1.788630 2.573327 2 9 0 -3.574816 -1.117916 1.751761 3 9 0 -7.052547 -1.122865 -1.405406 4 8 0 -0.882029 0.262056 -1.288567 5 7 0 -2.111500 2.063637 0.702089 6 7 0 1.548881 -1.025124 0.243736 7 7 0 -1.791310 2.766977 -0.420138 8 7 0 -3.438893 3.816358 0.722273 9 7 0 8.657582 1.019065 -1.649282 10 6 0 -1.570866 -0.221843 -0.151414 11 6 0 -0.894437 -1.581161 0.257380 12 6 0 -1.432238 0.809485 1.004706 13 6 0 -3.057710 -0.467875 -0.480328 14 6 0 -0.816475 -2.551477 -0.935748 15 6 0 0.477237 -1.408287 0.870470 16 6 0 -3.986465 -0.899728 0.471615 17 6 0 -3.548645 -0.270459 -1.777058 18 6 0 2.662381 -0.996689 1.066527 19 6 0 -5.327288 -1.127108 0.195723 20 6 0 -4.886921 -0.485091 -2.106416 21 6 0 -3.094682 2.706121 1.362920 22 6 0 2.421634 -1.379285 2.364922 23 6 0 -5.754504 -0.909985 -1.108742 24 6 0 3.956493 -0.572111 0.501941 25 6 0 -2.618353 3.803194 -0.360774 26 6 0 5.141222 -0.601686 1.260307 27 6 0 4.020723 -0.122665 -0.829229 28 6 0 6.349489 -0.193909 0.713186 29 6 0 5.224550 0.287029 -1.387265 30 6 0 6.400544 0.255141 -0.618694 31 6 0 7.645239 0.676368 -1.187527 32 1 0 -1.536839 -2.021093 1.024855 33 1 0 -0.372161 1.022284 1.156661 34 1 0 -1.858025 0.424831 1.930454 35 1 0 -0.164093 -2.148548 -1.711267 36 1 0 -1.808308 -2.720581 -1.361881 37 1 0 -0.415543 -3.514109 -0.607297 38 1 0 -1.063159 1.220975 -1.357158 39 1 0 -2.850960 0.053134 -2.539708 40 1 0 -6.007481 -1.459890 0.969967 41 1 0 -5.254765 -0.328882 -3.113862 42 1 0 -3.515332 2.339373 2.288438 43 1 0 3.110589 -1.440099 3.194196 44 1 0 -2.621731 4.570507 -1.122386 45 1 0 5.125911 -0.950478 2.287090 46 1 0 3.111259 -0.098518 -1.417165 47 1 0 7.255693 -0.222385 1.308122 48 1 0 5.260979 0.632758 -2.414574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461957 0.000000 3 F 8.791924 4.697057 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155849 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758641 3.148667 4.811332 7 N 6.018289 4.794834 6.616815 2.802783 1.362572 8 N 7.243397 5.042359 6.479308 4.818100 2.198729 9 N 9.386002 12.874989 15.857348 9.576396 11.072182 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743454 2.977181 6.413306 2.421055 1.458037 13 C 5.063446 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414835 2.836325 5.065459 15 C 1.767462 4.156937 7.871387 3.049441 4.334071 16 C 5.265859 1.362291 3.601924 3.753066 3.514278 17 C 6.307834 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275896 10.025278 4.437764 5.682284 19 C 6.567855 2.343609 2.353752 4.888069 4.558350 20 C 7.448396 4.124030 2.363918 4.155269 4.699647 21 C 6.043241 3.873627 6.163559 4.230800 1.347638 22 C 1.724666 6.033381 10.200060 5.191933 5.930264 23 C 7.533844 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186612 5.226189 6.618744 25 C 7.161406 5.440124 6.709648 4.051577 2.100627 26 C 4.725931 8.745132 12.492624 6.597148 7.747098 27 C 4.998995 8.083578 11.133269 4.939228 6.687975 28 C 6.103597 10.021190 13.600220 7.517299 8.756996 29 C 6.319291 9.447549 12.357801 6.107428 7.831945 30 C 6.796327 10.344668 13.546346 7.313320 8.801706 31 C 8.224167 11.736631 14.809107 8.537926 10.034397 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344891 3.897640 7.469499 2.610948 2.077584 34 H 3.487533 2.315031 6.364463 3.367663 2.063690 35 H 4.397712 4.968681 6.971110 2.550513 5.230601 36 H 4.790283 3.922226 5.482394 3.124018 5.219258 37 H 3.804447 4.613881 7.099637 3.865379 5.975116 38 H 5.275193 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961871 2.577985 2.616897 5.859721 5.259817 41 H 8.404970 5.207600 2.604084 4.775116 5.492335 42 H 5.949264 3.499202 6.176040 4.903519 2.136183 43 H 2.456763 6.846828 11.160032 6.239670 6.764390 44 H 8.094939 6.444164 7.219883 4.649401 3.142203 45 H 4.455564 8.718788 12.727101 7.095837 7.998577 46 H 4.930760 7.468926 10.215301 4.011596 6.036834 47 H 6.801285 10.876521 14.591088 8.555700 9.661132 48 H 7.141969 9.924438 12.478925 6.256346 8.131080 6 7 8 9 10 6 N 0.000000 7 N 5.096825 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665146 12.640167 0.000000 10 C 3.245647 3.008962 4.534304 10.411753 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435135 1.555463 13 C 4.696325 3.474429 4.466117 11.866992 1.542537 14 C 3.052187 5.431584 7.083461 10.149663 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754380 12.963483 2.585114 17 C 5.535151 3.762376 4.791740 12.274819 2.560604 18 C 1.384802 6.017534 7.778783 6.883408 4.472600 19 C 6.877093 5.295878 5.318002 14.268381 3.879526 20 C 6.872728 4.796070 5.347965 13.635432 3.858439 21 C 6.061141 2.209475 1.327229 12.248887 3.631555 22 C 2.320896 6.534289 8.002423 7.794419 4.859184 23 C 7.428451 5.449874 5.572520 14.550658 4.346590 24 C 2.463430 6.710960 8.602263 5.409236 5.576851 25 C 6.406553 1.327129 1.358841 11.685818 4.164370 26 C 3.757343 7.888712 9.665762 4.843277 6.869451 27 C 2.841776 6.503623 8.577233 4.845255 5.633394 28 C 4.894604 8.736354 10.578031 3.518502 7.967455 29 C 4.229947 7.503850 9.589658 3.519977 6.925601 30 C 5.091316 8.570602 10.549643 2.596134 7.999328 31 C 6.489158 9.695772 11.677536 1.164258 9.317559 32 H 3.335231 5.007831 6.146967 10.969038 2.149900 33 H 2.952238 2.746676 4.171377 9.455664 2.166980 34 H 4.068708 3.318942 3.932086 11.124100 2.198823 35 H 2.831678 5.336406 7.226792 9.373344 2.850323 36 H 4.089413 5.567806 7.052239 11.117662 2.786630 37 H 3.283027 6.432713 8.040158 10.195930 3.518752 38 H 3.798760 1.948931 4.087072 9.727225 1.947641 39 H 5.316841 3.602829 5.014782 11.583282 2.723637 40 H 7.603620 6.129836 5.873482 15.101978 4.740655 41 H 7.618912 5.369917 5.932650 14.054016 4.728495 42 H 6.414585 3.239055 2.154112 12.861909 4.036540 43 H 3.363978 7.402128 8.754224 7.763755 5.881604 44 H 7.111355 2.106056 2.153894 11.836945 5.001372 45 H 4.120196 8.306413 9.926089 5.643298 7.164080 46 H 2.461344 5.765441 7.925146 5.662558 4.851765 47 H 5.860462 9.683565 11.446782 3.500390 8.946418 48 H 4.857454 7.633312 9.780740 3.503115 7.247506 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929612 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591893 3.658370 1.400535 3.657266 4.950938 18 C 3.694223 4.475711 5.949105 4.304522 2.232197 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470783 22 C 3.934312 4.636079 6.240939 4.770095 2.452530 23 C 5.092840 5.109327 2.804116 5.206587 6.557453 24 C 4.960798 5.585696 7.083415 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196322 6.728083 8.382732 6.642175 4.749245 27 C 5.240870 5.828121 7.095429 5.413774 4.134983 28 C 7.389634 7.851564 9.486566 7.721927 5.998566 29 C 6.605830 7.092764 8.365898 6.689915 5.523445 30 C 7.573391 8.018429 9.486858 7.750032 6.330100 31 C 8.950434 9.339389 10.787147 9.059966 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152354 35 H 2.175063 4.211253 3.565514 1.090588 2.761278 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803923 3.774674 39 H 3.784521 3.892005 2.134301 3.673665 4.984171 40 H 5.163885 5.107261 3.433453 5.636475 6.485687 41 H 5.652074 5.733253 3.432473 5.420565 7.063701 42 H 5.134674 2.885795 3.969399 6.449777 5.656519 43 H 4.968402 5.521935 7.245361 5.806326 3.512158 44 H 6.536843 4.481596 5.097804 7.349587 7.022895 45 H 6.384518 6.910231 8.652350 6.947074 4.881247 46 H 4.587802 5.228125 6.250621 4.655734 3.726505 47 H 8.329162 8.754253 10.470200 8.695948 6.895314 48 H 7.066110 7.518102 8.611230 7.018670 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676113 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204953 2.430216 0.000000 21 C 3.819928 4.350354 6.851454 4.586995 5.043040 22 C 6.699128 7.350491 1.374835 8.050765 8.614373 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849327 1.474364 9.305396 9.220471 25 C 4.968106 4.412023 7.277515 5.652954 5.155875 26 C 9.166544 9.211356 2.517584 10.535612 10.578850 27 C 8.149299 7.629911 2.490562 9.457523 9.006035 28 C 10.362842 10.206872 3.789996 11.725433 11.588436 29 C 9.471358 8.799527 3.772762 10.763221 10.166376 30 C 10.507734 10.030176 4.287296 11.837058 11.409125 31 C 11.854678 11.249314 5.719157 13.170132 12.619365 32 H 2.750310 3.868178 4.322567 3.981731 4.836033 33 H 4.150496 4.513086 3.645932 5.486035 5.770867 34 H 2.900504 4.133675 4.816758 4.177750 5.128205 35 H 4.575484 3.871271 4.126969 5.598083 5.022781 36 H 3.379584 3.033850 5.371781 4.165155 3.876804 37 H 4.555274 4.658963 4.314245 5.519770 5.604955 38 H 4.048149 2.928879 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671131 3.873984 2.150015 40 H 2.155607 3.873857 8.682764 1.082987 3.416141 41 H 3.845789 2.168249 8.977908 3.405257 1.083817 42 H 3.743607 4.831211 7.126466 4.436117 5.401259 43 H 7.620539 8.392068 2.219116 8.960278 9.642027 44 H 5.858909 4.972194 7.981657 6.443622 5.626586 45 H 9.291606 9.603523 2.749707 10.661820 10.944235 46 H 7.388309 6.671837 2.678978 8.652658 8.037126 47 H 11.293567 11.236297 4.664379 12.664414 12.616305 48 H 9.807845 8.878722 4.639598 11.046365 10.213933 21 22 23 24 25 21 C 0.000000 22 C 6.937167 0.000000 23 C 5.124450 8.895831 0.000000 24 C 7.823501 2.545196 9.849463 0.000000 25 C 2.097995 7.725864 5.710424 7.944569 0.000000 26 C 8.875935 3.036609 11.154563 1.406974 9.068731 27 C 7.964705 3.786659 9.810864 1.406464 7.727169 28 C 9.900742 4.422827 12.261274 2.431890 9.876863 29 C 9.089837 4.971102 11.047626 2.432116 8.656109 30 C 10.004670 5.234983 12.220592 2.813104 9.695139 31 C 11.223662 6.643167 13.493548 4.244979 10.761129 32 H 4.988759 4.228144 4.855461 5.705233 6.083746 33 H 3.207799 3.877205 6.151043 4.659184 3.883484 34 H 2.656257 4.664662 5.118691 6.069857 4.152248 35 H 6.450332 4.888054 5.757583 4.935857 6.578028 36 H 6.207125 5.794872 4.349115 6.428273 6.649664 37 H 7.053425 4.630457 5.961326 5.385208 7.645656 38 H 3.705614 5.723549 5.158625 5.645203 3.174786 39 H 4.725278 7.342170 3.377251 7.482245 4.343363 40 H 5.098476 8.544142 2.165047 10.014389 6.399774 41 H 5.823983 9.489337 2.146608 9.898509 5.621762 42 H 1.080756 7.005843 5.207020 8.215625 3.156844 43 H 7.684406 1.079839 9.868443 2.952489 8.541118 44 H 3.142669 8.543821 6.312705 8.506350 1.081126 45 H 9.044499 2.739170 11.398103 2.167361 9.464788 46 H 7.355853 4.052176 8.908162 2.149809 7.011974 47 H 10.756831 5.081670 13.250632 3.414228 10.792928 48 H 9.401349 5.912172 11.199380 3.414594 8.738057 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794151 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831299 6.158583 8.101229 7.540698 8.419296 33 H 5.748514 4.955007 6.845172 6.191553 7.043431 34 H 7.105793 6.517306 8.320329 7.822347 8.644704 35 H 6.274504 4.732323 7.219789 5.922372 7.075726 36 H 7.724089 6.403942 8.788608 7.649016 8.763133 37 H 6.545822 5.588524 7.650691 6.845996 7.788865 38 H 6.976214 5.284878 7.825317 6.356764 7.562079 39 H 8.873774 7.083549 9.761691 8.160680 9.451002 40 H 11.185454 10.275707 12.424305 11.608910 12.626332 41 H 11.282035 9.554933 12.219789 10.638446 11.933700 42 H 9.200153 8.519014 10.306000 9.700951 10.541350 43 H 2.926830 4.330349 4.266014 5.333065 5.313734 44 H 9.627681 8.138427 10.322392 8.943292 10.013868 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360238 3.261287 0.000000 34 H 10.004854 2.627891 1.778622 0.000000 35 H 8.321065 3.063828 4.280476 4.770096 0.000000 36 H 10.046851 2.501897 4.734407 4.553631 1.775594 37 H 9.103460 2.479984 4.867472 4.902671 1.773903 38 H 8.727060 4.050848 2.614621 3.474773 3.505338 39 H 10.601274 4.328446 4.554870 4.594173 3.571130 40 H 13.986249 4.506063 6.160590 4.657542 6.465945 41 H 13.081720 5.815113 6.625922 6.127891 5.585105 42 H 11.807044 4.952247 3.590985 2.557400 6.882578 43 H 6.651465 5.161606 4.726988 5.455467 5.940455 44 H 10.980858 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865253 5.949660 7.126993 6.738426 46 H 4.605449 5.591473 4.473811 6.014501 3.875184 47 H 2.681002 8.979098 7.730219 9.157840 8.238935 48 H 2.681835 8.067399 6.681146 8.342824 6.136914 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731880 2.441005 0.000000 40 H 4.965875 6.162576 6.086778 4.956883 0.000000 41 H 4.546178 6.312417 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383240 4.731128 43 H 6.825907 5.584485 6.724307 8.405204 9.385455 44 H 7.340231 8.396047 3.701842 4.740043 7.225437 45 H 8.033159 6.757026 7.503355 9.377403 11.222599 46 H 5.574981 4.975990 4.378405 6.068868 9.523820 47 H 9.773741 8.564587 8.853830 10.817862 13.325072 48 H 7.894799 7.258489 6.438855 8.133583 11.950418 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535917 7.681643 0.000000 44 H 5.907864 4.172553 9.360542 0.000000 45 H 11.718153 9.246308 2.263647 10.106026 0.000000 46 H 8.539450 7.974116 4.802550 7.399586 4.301879 47 H 13.269395 11.114792 4.714020 11.244674 2.454479 48 H 10.582752 10.102203 6.354463 8.905770 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287756536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3140 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1635 725. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000518 -0.000002224 -0.000001641 2 9 0.000000328 -0.000002016 -0.000000516 3 9 -0.000000070 0.000000388 -0.000000079 4 8 -0.000000202 0.000001037 0.000000429 5 7 -0.000000195 -0.000000863 0.000002185 6 7 0.000000205 -0.000000018 -0.000001036 7 7 -0.000000395 0.000000134 0.000002793 8 7 -0.000000378 -0.000001091 0.000003927 9 7 -0.000000257 0.000002549 -0.000000079 10 6 -0.000000023 -0.000000086 0.000000067 11 6 0.000000210 -0.000000331 -0.000001236 12 6 0.000000004 -0.000001076 0.000000983 13 6 -0.000000034 0.000000059 -0.000000027 14 6 0.000000188 0.000000716 -0.000002110 15 6 0.000000197 -0.000000775 -0.000001180 16 6 0.000000237 -0.000000910 -0.000000197 17 6 -0.000000172 0.000001146 0.000000306 18 6 0.000000333 -0.000000631 -0.000001105 19 6 0.000000139 -0.000000846 -0.000000252 20 6 -0.000000172 0.000001294 0.000000228 21 6 -0.000000164 -0.000001635 0.000002893 22 6 0.000000442 -0.000001827 -0.000001494 23 6 -0.000000036 0.000000296 -0.000000093 24 6 0.000000135 0.000000032 -0.000000934 25 6 -0.000000521 0.000000011 0.000003801 26 6 0.000000083 -0.000000529 -0.000001099 27 6 -0.000000080 0.000001191 -0.000000423 28 6 0.000000095 0.000000109 -0.000000802 29 6 -0.000000269 0.000001856 -0.000000295 30 6 -0.000000055 0.000001361 -0.000000537 31 6 -0.000000342 0.000001946 -0.000000172 32 1 0.000000359 -0.000001111 -0.000001546 33 1 0.000000013 -0.000001095 0.000001046 34 1 0.000000170 -0.000001973 0.000000684 35 1 0.000000046 0.000001507 -0.000001824 36 1 0.000000162 0.000000993 -0.000002138 37 1 0.000000344 0.000000487 -0.000003020 38 1 -0.000000326 0.000001078 0.000001313 39 1 -0.000000337 0.000001918 0.000000480 40 1 0.000000272 -0.000001617 -0.000000495 41 1 -0.000000349 0.000002144 0.000000423 42 1 -0.000000015 -0.000002484 0.000002595 43 1 0.000000539 -0.000002499 -0.000001591 44 1 -0.000000700 0.000000677 0.000004501 45 1 0.000000393 -0.000001423 -0.000001394 46 1 -0.000000148 0.000001636 -0.000000382 47 1 0.000000197 -0.000000292 -0.000000975 48 1 -0.000000368 0.000002789 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004501 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000019 Search for a local minimum. Step number 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= -2.64D-11 DEPred=-1.98D-12 R= 1.33D+01 Trust test= 1.33D+01 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00240 0.00341 0.00457 0.00499 Eigenvalues --- 0.00733 0.00961 0.01295 0.01374 0.01472 Eigenvalues --- 0.01744 0.01787 0.01869 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02107 0.02117 0.02129 Eigenvalues --- 0.02133 0.02146 0.02162 0.02171 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02254 0.02387 Eigenvalues --- 0.02444 0.02492 0.02894 0.03774 0.04207 Eigenvalues --- 0.04757 0.04908 0.05372 0.05502 0.05517 Eigenvalues --- 0.05622 0.05832 0.05865 0.06510 0.07196 Eigenvalues --- 0.07991 0.08252 0.08299 0.09429 0.12487 Eigenvalues --- 0.14370 0.15338 0.15420 0.15979 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16030 0.16080 0.16118 0.16190 0.17212 Eigenvalues --- 0.18073 0.18910 0.19642 0.20346 0.21954 Eigenvalues --- 0.22358 0.22700 0.23004 0.23906 0.23962 Eigenvalues --- 0.24073 0.24318 0.24841 0.24961 0.24999 Eigenvalues --- 0.25187 0.25410 0.25765 0.26034 0.26402 Eigenvalues --- 0.26895 0.27721 0.28474 0.29189 0.30531 Eigenvalues --- 0.30991 0.31638 0.32548 0.34265 0.34420 Eigenvalues --- 0.34544 0.34642 0.34692 0.34820 0.35095 Eigenvalues --- 0.35254 0.35434 0.35459 0.35513 0.35533 Eigenvalues --- 0.35618 0.35664 0.35716 0.35913 0.36077 Eigenvalues --- 0.36121 0.40735 0.41130 0.41276 0.41755 Eigenvalues --- 0.42095 0.42734 0.43914 0.44298 0.45021 Eigenvalues --- 0.45632 0.46141 0.46431 0.46854 0.47154 Eigenvalues --- 0.47192 0.48037 0.48454 0.49413 0.50560 Eigenvalues --- 0.51336 0.53212 0.53783 0.55141 0.59367 Eigenvalues --- 0.62445 0.63103 1.25564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.79447220D-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= 7.76213514D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 -0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 -0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 -0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 -0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 0.00000 0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 -0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 -0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 0.00000 0.00000 0.00000 0.00000 2.62616 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 -0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 0.00000 0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 0.00000 0.00000 0.00000 2.04948 R51 2.70585 -0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 -0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A5 2.27600 -0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 -0.00000 0.00000 -0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 0.00000 0.00000 0.00000 0.00000 1.87044 A10 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A11 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 -0.00000 0.00000 -0.00000 -0.00000 1.91943 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 0.00000 0.00000 0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 0.00000 0.00000 1.97877 A17 1.85209 -0.00000 0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A19 1.89665 -0.00000 0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 -0.00000 0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 0.00000 0.00000 2.10926 A29 2.02754 0.00000 0.00000 0.00000 0.00000 2.02754 A30 1.92673 -0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 -0.00000 0.00000 -0.00000 -0.00000 1.93237 A32 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10678 -0.00000 0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 0.00000 0.00000 0.00000 0.00000 2.19722 A39 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A40 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 A41 2.16160 -0.00000 0.00000 -0.00000 -0.00000 2.16160 A42 2.13325 0.00000 0.00000 -0.00000 -0.00000 2.13325 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 -0.00000 0.00000 0.00000 0.00000 2.09180 A45 1.99831 -0.00000 0.00000 -0.00000 -0.00000 1.99830 A46 2.07621 0.00000 0.00000 -0.00000 -0.00000 2.07621 A47 2.20867 0.00000 0.00000 0.00000 0.00000 2.20867 A48 2.04661 -0.00000 0.00000 -0.00000 -0.00000 2.04661 A49 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A50 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A52 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A55 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A56 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 A57 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A58 2.10459 -0.00000 0.00000 -0.00000 -0.00000 2.10459 A59 2.25133 -0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06892 0.00000 0.00000 -0.00000 -0.00000 2.06892 A61 2.08476 0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 -0.00000 0.00000 0.00000 0.00000 2.12950 A63 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A64 2.08811 0.00000 0.00000 -0.00000 -0.00000 2.08810 A65 2.06964 0.00000 0.00000 -0.00000 -0.00000 2.06964 A66 2.00372 -0.00000 0.00000 -0.00000 -0.00000 2.00372 A67 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A68 2.15642 0.00000 0.00000 0.00000 0.00000 2.15642 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A71 2.07156 -0.00000 0.00000 -0.00000 -0.00000 2.07156 A72 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A75 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A76 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A77 2.09160 0.00000 0.00000 -0.00000 -0.00000 2.09160 A78 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A79 2.09879 0.00000 0.00000 -0.00000 -0.00000 2.09879 A80 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A83 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A84 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 A85 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.11370 0.00000 0.00000 0.00000 0.00000 3.11370 D3 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D4 3.13499 -0.00000 0.00000 0.00001 0.00001 3.13500 D5 -2.79323 0.00000 0.00000 0.00000 0.00000 -2.79323 D6 -0.71566 -0.00000 0.00000 0.00000 0.00000 -0.71566 D7 1.40947 -0.00000 0.00000 -0.00000 -0.00000 1.40947 D8 3.12109 0.00000 0.00000 0.00000 0.00000 3.12109 D9 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D10 -0.99103 -0.00000 0.00000 0.00000 0.00000 -0.99103 D11 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0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.591836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788643 2.573316 2 9 0 -3.574812 -1.117926 1.751757 3 9 0 -7.052550 -1.122855 -1.405403 4 8 0 -0.882031 0.262062 -1.288568 5 7 0 -2.111499 2.063634 0.702099 6 7 0 1.548881 -1.025124 0.243731 7 7 0 -1.791311 2.766979 -0.420125 8 7 0 -3.438890 3.816355 0.722295 9 7 0 8.657586 1.019057 -1.649280 10 6 0 -1.570866 -0.221842 -0.151417 11 6 0 -0.894437 -1.581162 0.257369 12 6 0 -1.432236 0.809479 1.004708 13 6 0 -3.057711 -0.467872 -0.480329 14 6 0 -0.816475 -2.551471 -0.935764 15 6 0 0.477237 -1.408292 0.870461 16 6 0 -3.986464 -0.899730 0.471613 17 6 0 -3.548648 -0.270449 -1.777057 18 6 0 2.662381 -0.996692 1.066522 19 6 0 -5.327288 -1.127108 0.195722 20 6 0 -4.886925 -0.485078 -2.106414 21 6 0 -3.094679 2.706114 1.362936 22 6 0 2.421632 -1.379295 2.364916 23 6 0 -5.754506 -0.909977 -1.108741 24 6 0 3.956493 -0.572111 0.501940 25 6 0 -2.618354 3.803196 -0.360754 26 6 0 5.141210 -0.601626 1.260327 27 6 0 4.020736 -0.122725 -0.829250 28 6 0 6.349478 -0.193851 0.713207 29 6 0 5.224564 0.286968 -1.387285 30 6 0 6.400546 0.255137 -0.618694 31 6 0 7.645243 0.676362 -1.187526 32 1 0 -1.536839 -2.021099 1.024842 33 1 0 -0.372159 1.022278 1.156663 34 1 0 -1.858022 0.424821 1.930455 35 1 0 -0.164093 -2.148539 -1.711281 36 1 0 -1.808307 -2.720573 -1.361899 37 1 0 -0.415544 -3.514106 -0.607318 38 1 0 -1.063161 1.220982 -1.357154 39 1 0 -2.850965 0.053148 -2.539707 40 1 0 -6.007479 -1.459894 0.969967 41 1 0 -5.254771 -0.328863 -3.113858 42 1 0 -3.515327 2.339363 2.288453 43 1 0 3.110586 -1.440117 3.194189 44 1 0 -2.621733 4.570513 -1.122362 45 1 0 5.125889 -0.950364 2.287127 46 1 0 3.111281 -0.098622 -1.417201 47 1 0 7.255672 -0.222279 1.308160 48 1 0 5.261003 0.632649 -2.414609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461951 0.000000 3 F 8.791921 4.697058 0.000000 4 O 4.670480 4.289407 6.325105 0.000000 5 N 5.155846 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341815 8.758642 3.148670 4.811331 7 N 6.018289 4.794834 6.616814 2.802783 1.362572 8 N 7.243394 5.042360 6.479308 4.818101 2.198728 9 N 9.386002 12.874988 15.857353 9.576401 11.072186 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853309 3.103578 6.395093 2.405733 3.868277 12 C 3.743452 2.977181 6.413305 2.421055 1.458038 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414838 2.836325 5.065460 15 C 1.767462 4.156934 7.871387 3.049442 4.334071 16 C 5.265855 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275892 10.025279 4.437766 5.682281 19 C 6.567851 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043237 3.873628 6.163559 4.230801 1.347638 22 C 1.724666 6.033375 10.200058 5.191934 5.930260 23 C 7.533841 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653791 11.186613 5.226192 6.618742 25 C 7.161404 5.440125 6.709647 4.051578 2.100627 26 C 4.725931 8.745119 12.492621 6.597140 7.747064 27 C 4.998996 8.083586 11.133278 4.939247 6.688011 28 C 6.103597 10.021179 13.600218 7.517293 8.756968 29 C 6.319292 9.447557 12.357810 6.107444 7.831978 30 C 6.796327 10.344666 13.546350 7.313325 8.801708 31 C 8.224167 11.736630 14.809111 8.537930 10.034401 32 H 2.779187 2.344667 6.093932 3.315639 4.137565 33 H 3.344891 3.897640 7.469498 2.610948 2.077584 34 H 3.487530 2.315031 6.364462 3.367663 2.063690 35 H 4.397713 4.968682 6.971114 2.550513 5.230601 36 H 4.790284 3.922228 5.482397 3.124016 5.219258 37 H 3.804448 4.613881 7.099639 3.865379 5.975117 38 H 5.275193 4.630789 6.431849 0.978284 2.459594 39 H 6.524487 4.506887 4.508098 2.342155 3.885636 40 H 6.961866 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492334 42 H 5.949259 3.499203 6.176040 4.903519 2.136183 43 H 2.456763 6.846821 11.160029 6.239673 6.764388 44 H 8.094938 6.444165 7.219882 4.649402 3.142203 45 H 4.455565 8.718767 12.727094 7.095822 7.998518 46 H 4.930761 7.468944 10.215315 4.011631 6.036904 47 H 6.801285 10.876504 14.591082 8.555688 9.661087 48 H 7.141970 9.924452 12.478938 6.256371 8.131136 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967554 2.262925 0.000000 9 N 7.635172 10.665154 12.640174 0.000000 10 C 3.245647 3.008962 4.534305 10.411756 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582166 2.447629 3.625978 10.435137 1.555464 13 C 4.696326 3.474429 4.466117 11.866996 1.542537 14 C 3.052188 5.431584 7.083462 10.149661 2.571280 15 C 1.299242 4.923902 6.531075 8.897147 2.578105 16 C 5.541453 4.365622 4.754381 12.963485 2.585114 17 C 5.535154 3.762375 4.791740 12.274825 2.560604 18 C 1.384802 6.017533 7.778780 6.883409 4.472600 19 C 6.877093 5.295877 5.318002 14.268384 3.879525 20 C 6.872731 4.796069 5.347964 13.635439 3.858439 21 C 6.061139 2.209475 1.327229 12.248891 3.631556 22 C 2.320896 6.534288 8.002418 7.794421 4.859184 23 C 7.428452 5.449873 5.572520 14.550662 4.346590 24 C 2.463430 6.710959 8.602261 5.409236 5.576851 25 C 6.406553 1.327129 1.358841 11.685827 4.164371 26 C 3.757345 7.888679 9.665720 4.843277 6.869441 27 C 2.841774 6.503665 8.577276 4.845255 5.633409 28 C 4.894605 8.736326 10.577996 3.518502 7.967447 29 C 4.229946 7.503889 9.589700 3.519977 6.925614 30 C 5.091316 8.570607 10.549646 2.596134 7.999330 31 C 6.489158 9.695779 11.677541 1.164258 9.317562 32 H 3.335231 5.007832 6.146967 10.969037 2.149900 33 H 2.952235 2.746677 4.171377 9.455666 2.166980 34 H 4.068706 3.318943 3.932086 11.124101 2.198823 35 H 2.831679 5.336407 7.226793 9.373341 2.850324 36 H 4.089414 5.567805 7.052240 11.117659 2.786629 37 H 3.283029 6.432713 8.040158 10.195927 3.518752 38 H 3.798762 1.948932 4.087072 9.727232 1.947641 39 H 5.316845 3.602828 5.014781 11.583289 2.723637 40 H 7.603619 6.129836 5.873482 15.101980 4.740655 41 H 7.618915 5.369916 5.932649 14.054023 4.728496 42 H 6.414582 3.239055 2.154112 12.861911 4.036541 43 H 3.363977 7.402129 8.754222 7.763758 5.881604 44 H 7.111356 2.106056 2.153894 11.836956 5.001372 45 H 4.120200 8.306354 9.926014 5.643298 7.164061 46 H 2.461340 5.765522 7.925228 5.662558 4.851793 47 H 5.860464 9.683518 11.446723 3.500390 8.946404 48 H 4.857451 7.633378 9.780813 3.503116 7.247526 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510249 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475708 5.949105 4.304524 2.232197 19 C 4.456472 4.424507 2.458174 4.863796 5.850372 20 C 4.767477 4.825954 2.447544 4.712639 6.203898 21 C 4.944096 2.547404 3.670584 6.173852 5.470782 22 C 3.934312 4.636075 6.240938 4.770096 2.452530 23 C 5.092840 5.109326 2.804115 5.206590 6.557453 24 C 4.960798 5.585693 7.083416 5.363402 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185320 26 C 6.196325 6.728057 8.382725 6.642192 4.749246 27 C 5.240868 5.828148 7.095440 5.413756 4.134982 28 C 7.389636 7.851542 9.486560 7.721940 5.998567 29 C 6.605828 7.092787 8.365909 6.689900 5.523444 30 C 7.573392 8.018429 9.486860 7.750031 6.330100 31 C 8.950434 9.339391 10.787150 9.059964 7.743474 32 H 1.093270 2.832582 2.644070 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152352 35 H 2.175063 4.211253 3.565516 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756679 3.803922 3.774676 39 H 3.784522 3.892005 2.134301 3.673667 4.984173 40 H 5.163885 5.107261 3.433453 5.636477 6.485685 41 H 5.652075 5.733253 3.432473 5.420568 7.063702 42 H 5.134674 2.885795 3.969400 6.449778 5.656517 43 H 4.968401 5.521933 7.245359 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022896 45 H 6.384524 6.910185 8.652336 6.947105 4.881250 46 H 4.587798 5.228178 6.250643 4.655697 3.726502 47 H 8.329165 8.754219 10.470190 8.695969 6.895316 48 H 7.066107 7.518141 8.611248 7.018642 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676111 6.869516 0.000000 19 C 1.387669 2.790929 8.038041 0.000000 20 C 2.762062 1.394821 8.204955 2.430216 0.000000 21 C 3.819929 4.350354 6.851450 4.586995 5.043039 22 C 6.699125 7.350491 1.374835 8.050761 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949769 7.849330 1.474364 9.305396 9.220474 25 C 4.968106 4.412023 7.277513 5.652954 5.155874 26 C 9.166535 9.211352 2.517584 10.535604 10.578847 27 C 8.149309 7.629924 2.490562 9.457531 9.006046 28 C 10.362835 10.206870 3.789996 11.725427 11.588435 29 C 9.471367 8.799539 3.772762 10.763229 10.166386 30 C 10.507734 10.030181 4.287297 11.837060 11.409130 31 C 11.854679 11.249320 5.719157 13.170134 12.619371 32 H 2.750309 3.868178 4.322567 3.981729 4.836032 33 H 4.150495 4.513085 3.645928 5.486034 5.770867 34 H 2.900504 4.133675 4.816753 4.177749 5.128204 35 H 4.575486 3.871274 4.126971 5.598086 5.022786 36 H 3.379586 3.033851 5.371782 4.165158 3.876806 37 H 4.555275 4.658964 4.314248 5.519771 5.604957 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671134 3.873984 2.150015 40 H 2.155607 3.873857 8.682762 1.082987 3.416142 41 H 3.845789 2.168249 8.977910 3.405257 1.083817 42 H 3.743608 4.831211 7.126461 4.436118 5.401259 43 H 7.620535 8.392069 2.219117 8.960273 9.642026 44 H 5.858909 4.972194 7.981656 6.443621 5.626585 45 H 9.291590 9.603514 2.749709 10.661807 10.944229 46 H 7.388328 6.671857 2.678978 8.652673 8.037143 47 H 11.293555 11.236291 4.664379 12.664404 12.616301 48 H 9.807860 8.878740 4.639598 11.046379 10.213949 21 22 23 24 25 21 C 0.000000 22 C 6.937162 0.000000 23 C 5.124450 8.895829 0.000000 24 C 7.823497 2.545197 9.849465 0.000000 25 C 2.097995 7.725862 5.710423 7.944568 0.000000 26 C 8.875896 3.036609 11.154559 1.406974 9.068693 27 C 7.964743 3.786661 9.810873 1.406464 7.727215 28 C 9.900709 4.422827 12.261271 2.431890 9.876831 29 C 9.089872 4.971104 11.047635 2.432116 8.656153 30 C 10.004671 5.234984 12.220595 2.813104 9.695144 31 C 11.223665 6.643168 13.493552 4.244980 10.761136 32 H 4.988759 4.228143 4.855460 5.705233 6.083746 33 H 3.207798 3.877201 6.151043 4.659181 3.883485 34 H 2.656256 4.664657 5.118690 6.069853 4.152248 35 H 6.450333 4.888055 5.757587 4.935858 6.578029 36 H 6.207126 5.794873 4.349119 6.428274 6.649664 37 H 7.053425 4.630459 5.961328 5.385211 7.645657 38 H 3.705614 5.723550 5.158625 5.645206 3.174786 39 H 4.725277 7.342172 3.377251 7.482249 4.343362 40 H 5.098476 8.544138 2.165047 10.014388 6.399774 41 H 5.823983 9.489338 2.146608 9.898513 5.621760 42 H 1.080756 7.005836 5.207020 8.215620 3.156844 43 H 7.684402 1.079839 9.868440 2.952490 8.541118 44 H 3.142669 8.543819 6.312704 8.506351 1.081126 45 H 9.044429 2.739168 11.398094 2.167362 9.464719 46 H 7.355926 4.052178 8.908178 2.149809 7.012060 47 H 10.756777 5.081670 13.250626 3.414228 10.792873 48 H 9.401411 5.912175 11.199394 3.414594 8.738132 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831302 6.158581 8.101231 7.540696 8.419296 33 H 5.748482 4.955038 6.845146 6.191579 7.043432 34 H 7.105766 6.517328 8.320307 7.822367 8.644704 35 H 6.274522 4.732303 7.219803 5.922355 7.075726 36 H 7.724104 6.403926 8.788621 7.649002 8.763132 37 H 6.545849 5.588496 7.650712 6.845971 7.788864 38 H 6.976197 5.284906 7.825303 6.356790 7.562084 39 H 8.873772 7.083563 9.761691 8.160693 9.451008 40 H 11.185446 10.275714 12.424298 11.608917 12.626333 41 H 11.282035 9.554944 12.219790 10.638457 11.933706 42 H 9.200113 8.519048 10.305967 9.700983 10.541349 43 H 2.926828 4.330353 4.266013 5.333069 5.313737 44 H 9.627643 8.138475 10.322360 8.943339 10.013874 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360239 3.261288 0.000000 34 H 10.004854 2.627892 1.778622 0.000000 35 H 8.321064 3.063828 4.280475 4.770096 0.000000 36 H 10.046849 2.501898 4.734406 4.553632 1.775594 37 H 9.103457 2.479984 4.867472 4.902670 1.773903 38 H 8.727066 4.050847 2.614621 3.474773 3.505338 39 H 10.601281 4.328445 4.554870 4.594172 3.571134 40 H 13.986250 4.506062 6.160590 4.657541 6.465948 41 H 13.081727 5.815112 6.625921 6.127890 5.585110 42 H 11.807045 4.952247 3.590984 2.557400 6.882579 43 H 6.651467 5.161604 4.726988 5.455463 5.940455 44 H 10.980867 7.016896 4.779593 5.204778 7.178613 45 H 4.589836 6.865259 5.949605 7.126946 6.738457 46 H 4.605449 5.591468 4.473874 6.014546 3.875141 47 H 2.681002 8.979102 7.730180 9.157806 8.238957 48 H 2.681836 8.067395 6.681190 8.342859 6.136884 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188714 4.731881 2.441005 0.000000 40 H 4.965879 6.162577 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500774 4.303885 42 H 6.468534 7.228917 4.533690 5.383240 4.731129 43 H 6.825907 5.584485 6.724309 8.405206 9.385450 44 H 7.340230 8.396047 3.701842 4.740042 7.225436 45 H 8.033188 6.757075 7.503325 9.377397 11.222586 46 H 5.574947 4.975935 4.378462 6.068890 9.523835 47 H 9.773761 8.564621 8.853807 10.817858 13.325061 48 H 7.894773 7.258447 6.438898 8.133603 11.950430 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535917 7.681637 0.000000 44 H 5.907862 4.172553 9.360543 0.000000 45 H 11.718149 9.246238 2.263640 10.105956 0.000000 46 H 8.539467 7.974182 4.802554 7.399676 4.301879 47 H 13.269393 11.114738 4.714019 11.244618 2.454478 48 H 10.582767 10.102259 6.354468 8.905852 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286808953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1642 1001. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1649 1449. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 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 0.000000560 -0.000002197 -0.000001590 2 9 0.000000334 -0.000002025 -0.000000468 3 9 -0.000000017 0.000000396 -0.000000078 4 8 -0.000000216 0.000001071 0.000000433 5 7 -0.000000073 -0.000000862 0.000002017 6 7 0.000000067 -0.000000053 -0.000001116 7 7 -0.000000491 0.000000051 0.000002951 8 7 -0.000000514 -0.000000900 0.000003905 9 7 -0.000000283 0.000002538 -0.000000065 10 6 0.000000019 -0.000000013 0.000000081 11 6 0.000000236 -0.000000400 -0.000001223 12 6 -0.000000032 -0.000000994 0.000001004 13 6 0.000000001 0.000000017 0.000000128 14 6 0.000000179 0.000000757 -0.000002089 15 6 0.000000263 -0.000000707 -0.000001259 16 6 0.000000088 -0.000000911 -0.000000348 17 6 -0.000000190 0.000001151 0.000000251 18 6 0.000000173 -0.000000666 -0.000001047 19 6 0.000000172 -0.000000822 -0.000000321 20 6 -0.000000227 0.000001278 0.000000229 21 6 -0.000000082 -0.000001762 0.000002892 22 6 0.000000407 -0.000001873 -0.000001385 23 6 -0.000000032 0.000000267 0.000000035 24 6 0.000000066 0.000000011 -0.000000917 25 6 -0.000000400 -0.000000075 0.000003764 26 6 0.000000461 -0.000000497 -0.000001020 27 6 -0.000000040 0.000001296 -0.000000669 28 6 0.000000184 0.000000225 -0.000001172 29 6 0.000000060 0.000001902 -0.000000168 30 6 -0.000000044 0.000001321 -0.000000417 31 6 -0.000000635 0.000001858 -0.000000048 32 1 0.000000358 -0.000001127 -0.000001555 33 1 -0.000000018 -0.000001106 0.000001043 34 1 0.000000196 -0.000001963 0.000000682 35 1 0.000000051 0.000001502 -0.000001837 36 1 0.000000154 0.000000992 -0.000002143 37 1 0.000000349 0.000000482 -0.000003019 38 1 -0.000000307 0.000001042 0.000001300 39 1 -0.000000317 0.000001924 0.000000459 40 1 0.000000298 -0.000001604 -0.000000519 41 1 -0.000000341 0.000002144 0.000000414 42 1 -0.000000051 -0.000002495 0.000002641 43 1 0.000000560 -0.000002494 -0.000001581 44 1 -0.000000716 0.000000693 0.000004502 45 1 0.000000345 -0.000001485 -0.000001365 46 1 -0.000000219 0.000001652 -0.000000377 47 1 0.000000083 -0.000000333 -0.000001015 48 1 -0.000000419 0.000002791 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004502 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000054 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= 6.32D-11 DEPred=-5.59D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00087 0.00240 0.00327 0.00482 0.00509 Eigenvalues --- 0.00725 0.00961 0.01295 0.01372 0.01474 Eigenvalues --- 0.01744 0.01778 0.01867 0.02000 0.02017 Eigenvalues --- 0.02081 0.02089 0.02106 0.02117 0.02129 Eigenvalues --- 0.02133 0.02146 0.02162 0.02170 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02254 0.02387 Eigenvalues --- 0.02444 0.02498 0.02893 0.03771 0.04167 Eigenvalues --- 0.04745 0.04895 0.05361 0.05506 0.05518 Eigenvalues --- 0.05622 0.05843 0.05873 0.06507 0.07195 Eigenvalues --- 0.08003 0.08253 0.08257 0.09429 0.12452 Eigenvalues --- 0.14359 0.15293 0.15423 0.15981 0.16000 Eigenvalues --- 0.16002 0.16004 0.16004 0.16005 0.16009 Eigenvalues --- 0.16037 0.16079 0.16117 0.16199 0.17210 Eigenvalues --- 0.18071 0.18891 0.19685 0.20434 0.21955 Eigenvalues --- 0.22354 0.22699 0.22916 0.23915 0.23919 Eigenvalues --- 0.24057 0.24325 0.24840 0.24970 0.24999 Eigenvalues --- 0.25190 0.25411 0.25765 0.26030 0.26388 Eigenvalues --- 0.26888 0.27735 0.28441 0.29178 0.30511 Eigenvalues --- 0.31025 0.31630 0.32618 0.34267 0.34420 Eigenvalues --- 0.34544 0.34649 0.34692 0.34824 0.35105 Eigenvalues --- 0.35210 0.35433 0.35447 0.35496 0.35533 Eigenvalues --- 0.35617 0.35664 0.35718 0.35916 0.36086 Eigenvalues --- 0.36133 0.40533 0.41032 0.41333 0.41750 Eigenvalues --- 0.42119 0.42782 0.43916 0.44294 0.45045 Eigenvalues --- 0.45608 0.46148 0.46491 0.46850 0.47153 Eigenvalues --- 0.47176 0.47987 0.48373 0.49382 0.50389 Eigenvalues --- 0.51316 0.53205 0.53709 0.55148 0.59421 Eigenvalues --- 0.62435 0.63160 1.25494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.60154798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.27387 0.72613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 -0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 -0.00000 0.00000 2.57436 R4 2.54815 -0.00000 -0.00000 0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 -0.00000 0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 -0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 -0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 -0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 -0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 -0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 -0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 -0.00000 0.00000 2.06602 R29 2.62231 -0.00000 -0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 0.00000 -0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 0.00000 -0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 -0.00000 0.00000 -0.00000 2.62616 R35 2.04655 -0.00000 -0.00000 0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 -0.00000 0.00000 0.00000 2.04303 R43 2.62225 -0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 0.00000 0.00000 -0.00000 0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 -0.00000 -0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 -0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 -0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 -0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 0.00000 -0.00000 0.00000 -0.00000 1.55710 A2 1.87702 0.00000 0.00000 -0.00000 0.00000 1.87702 A3 2.10072 -0.00000 -0.00000 0.00000 -0.00000 2.10072 A4 1.90627 0.00000 -0.00000 0.00000 0.00000 1.90627 A5 2.27600 0.00000 0.00000 -0.00000 0.00000 2.27600 A6 1.96348 -0.00000 -0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 -0.00000 -0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 -0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 -0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 -0.00000 0.00000 -0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 -0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 -0.00000 0.00000 -0.00000 1.94452 A16 1.97877 0.00000 -0.00000 0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.746330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788634 2.573324 2 9 0 -3.574814 -1.117919 1.751760 3 9 0 -7.052548 -1.122862 -1.405405 4 8 0 -0.882030 0.262057 -1.288567 5 7 0 -2.111499 2.063637 0.702092 6 7 0 1.548881 -1.025124 0.243735 7 7 0 -1.791310 2.766977 -0.420135 8 7 0 -3.438891 3.816357 0.722279 9 7 0 8.657583 1.019063 -1.649280 10 6 0 -1.570866 -0.221842 -0.151415 11 6 0 -0.894437 -1.581161 0.257376 12 6 0 -1.432237 0.809483 1.004706 13 6 0 -3.057710 -0.467874 -0.480328 14 6 0 -0.816475 -2.551475 -0.935753 15 6 0 0.477237 -1.408288 0.870467 16 6 0 -3.986465 -0.899729 0.471615 17 6 0 -3.548646 -0.270456 -1.777058 18 6 0 2.662381 -0.996690 1.066525 19 6 0 -5.327288 -1.127108 0.195723 20 6 0 -4.886922 -0.485088 -2.106415 21 6 0 -3.094680 2.706119 1.362925 22 6 0 2.421633 -1.379288 2.364920 23 6 0 -5.754505 -0.909983 -1.108741 24 6 0 3.956493 -0.572111 0.501941 25 6 0 -2.618353 3.803194 -0.360769 26 6 0 5.141218 -0.601670 1.260312 27 6 0 4.020726 -0.122681 -0.829235 28 6 0 6.349486 -0.193893 0.713192 29 6 0 5.224554 0.287013 -1.387270 30 6 0 6.400545 0.255140 -0.618694 31 6 0 7.645240 0.676366 -1.187526 32 1 0 -1.536839 -2.021095 1.024851 33 1 0 -0.372160 1.022282 1.156661 34 1 0 -1.858023 0.424828 1.930454 35 1 0 -0.164093 -2.148545 -1.711271 36 1 0 -1.808307 -2.720579 -1.361887 37 1 0 -0.415543 -3.514108 -0.607303 38 1 0 -1.063160 1.220977 -1.357158 39 1 0 -2.850962 0.053138 -2.539708 40 1 0 -6.007480 -1.459891 0.969968 41 1 0 -5.254767 -0.328877 -3.113861 42 1 0 -3.515330 2.339371 2.288442 43 1 0 3.110588 -1.440104 3.194193 44 1 0 -2.621732 4.570509 -1.122380 45 1 0 5.125905 -0.950447 2.287100 46 1 0 3.111265 -0.098547 -1.417175 47 1 0 7.255687 -0.222356 1.308133 48 1 0 5.260986 0.632728 -2.414583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155848 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758641 3.148668 4.811332 7 N 6.018289 4.794834 6.616815 2.802783 1.362571 8 N 7.243396 5.042359 6.479309 4.818100 2.198729 9 N 9.386001 12.874988 15.857350 9.576398 11.072183 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743453 2.977181 6.413306 2.421055 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265858 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025278 4.437765 5.682283 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043239 3.873627 6.163560 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191934 5.930263 23 C 7.533843 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186612 5.226190 6.618743 25 C 7.161405 5.440124 6.709648 4.051577 2.100627 26 C 4.725931 8.745128 12.492623 6.597146 7.747089 27 C 4.998995 8.083580 11.133272 4.939234 6.687985 28 C 6.103597 10.021187 13.600219 7.517298 8.756988 29 C 6.319291 9.447551 12.357804 6.107433 7.831954 30 C 6.796327 10.344667 13.546347 7.313322 8.801706 31 C 8.224166 11.736630 14.809108 8.537927 10.034398 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344891 3.897640 7.469499 2.610948 2.077584 34 H 3.487532 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968682 6.971111 2.550513 5.230601 36 H 4.790283 3.922227 5.482395 3.124017 5.219258 37 H 3.804447 4.613881 7.099638 3.865379 5.975116 38 H 5.275193 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961869 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949262 3.499203 6.176041 4.903519 2.136183 43 H 2.456763 6.846825 11.160030 6.239671 6.764389 44 H 8.094939 6.444164 7.219883 4.649401 3.142203 45 H 4.455564 8.718781 12.727099 7.095833 7.998561 46 H 4.930760 7.468931 10.215306 4.011606 6.036854 47 H 6.801284 10.876516 14.591086 8.555697 9.661119 48 H 7.141969 9.924442 12.478929 6.256353 8.131095 6 7 8 9 10 6 N 0.000000 7 N 5.096825 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665148 12.640168 0.000000 10 C 3.245647 3.008961 4.534304 10.411754 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435135 1.555464 13 C 4.696326 3.474429 4.466117 11.866993 1.542537 14 C 3.052187 5.431584 7.083461 10.149662 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541453 4.365622 4.754381 12.963484 2.585114 17 C 5.535152 3.762376 4.791740 12.274821 2.560604 18 C 1.384802 6.017534 7.778782 6.883408 4.472600 19 C 6.877093 5.295877 5.318002 14.268382 3.879526 20 C 6.872729 4.796069 5.347965 13.635435 3.858439 21 C 6.061140 2.209475 1.327229 12.248887 3.631556 22 C 2.320896 6.534289 8.002421 7.794419 4.859184 23 C 7.428451 5.449874 5.572521 14.550659 4.346590 24 C 2.463430 6.710960 8.602263 5.409236 5.576851 25 C 6.406553 1.327129 1.358841 11.685820 4.164370 26 C 3.757344 7.888703 9.665750 4.843276 6.869448 27 C 2.841775 6.503634 8.577244 4.845255 5.633398 28 C 4.894604 8.736347 10.578021 3.518501 7.967453 29 C 4.229947 7.503861 9.589669 3.519977 6.925605 30 C 5.091316 8.570604 10.549644 2.596134 7.999328 31 C 6.489158 9.695774 11.677537 1.164258 9.317560 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952237 2.746677 4.171377 9.455664 2.166980 34 H 4.068707 3.318942 3.932086 11.124100 2.198823 35 H 2.831679 5.336406 7.226793 9.373343 2.850324 36 H 4.089413 5.567806 7.052240 11.117661 2.786629 37 H 3.283028 6.432713 8.040158 10.195930 3.518752 38 H 3.798760 1.948931 4.087072 9.727228 1.947641 39 H 5.316843 3.602829 5.014782 11.583285 2.723637 40 H 7.603620 6.129836 5.873483 15.101979 4.740655 41 H 7.618913 5.369917 5.932650 14.054019 4.728495 42 H 6.414584 3.239055 2.154112 12.861908 4.036540 43 H 3.363978 7.402128 8.754223 7.763756 5.881604 44 H 7.111356 2.106056 2.153894 11.836948 5.001372 45 H 4.120197 8.306397 9.926068 5.643298 7.164075 46 H 2.461343 5.765463 7.925168 5.662558 4.851773 47 H 5.860462 9.683552 11.446765 3.500390 8.946414 48 H 4.857453 7.633330 9.780760 3.503115 7.247512 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591893 3.658370 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304522 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670584 6.173851 5.470782 22 C 3.934312 4.636078 6.240939 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206588 6.557453 24 C 4.960798 5.585695 7.083415 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728076 8.382730 6.642180 4.749245 27 C 5.240870 5.828128 7.095432 5.413769 4.134983 28 C 7.389635 7.851558 9.486564 7.721930 5.998566 29 C 6.605830 7.092770 8.365901 6.689911 5.523444 30 C 7.573392 8.018429 9.486859 7.750032 6.330100 31 C 8.950433 9.339389 10.787148 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784521 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420566 7.063701 42 H 5.134675 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521934 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022895 45 H 6.384520 6.910218 8.652346 6.947082 4.881248 46 H 4.587801 5.228139 6.250628 4.655724 3.726504 47 H 8.329163 8.754244 10.470198 8.695954 6.895315 48 H 7.066110 7.518113 8.611235 7.018662 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851453 4.586995 5.043040 22 C 6.699127 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849328 1.474364 9.305396 9.220472 25 C 4.968106 4.412023 7.277514 5.652954 5.155875 26 C 9.166542 9.211355 2.517584 10.535610 10.578849 27 C 8.149302 7.629915 2.490562 9.457526 9.006039 28 C 10.362840 10.206872 3.789996 11.725431 11.588436 29 C 9.471361 8.799531 3.772762 10.763224 10.166379 30 C 10.507734 10.030178 4.287296 11.837059 11.409127 31 C 11.854678 11.249316 5.719157 13.170133 12.619367 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150496 4.513086 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598084 5.022783 36 H 3.379585 3.033850 5.371781 4.165156 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743608 4.831211 7.126464 4.436118 5.401259 43 H 7.620538 8.392068 2.219116 8.960276 9.642026 44 H 5.858909 4.972194 7.981657 6.443622 5.626586 45 H 9.291601 9.603521 2.749708 10.661816 10.944234 46 H 7.388315 6.671843 2.678978 8.652662 8.037131 47 H 11.293563 11.236295 4.664379 12.664411 12.616304 48 H 9.807849 8.878728 4.639598 11.046369 10.213938 21 22 23 24 25 21 C 0.000000 22 C 6.937165 0.000000 23 C 5.124451 8.895830 0.000000 24 C 7.823499 2.545196 9.849464 0.000000 25 C 2.097995 7.725863 5.710424 7.944569 0.000000 26 C 8.875924 3.036609 11.154562 1.406973 9.068720 27 C 7.964715 3.786659 9.810867 1.406464 7.727182 28 C 9.900733 4.422827 12.261273 2.431890 9.876854 29 C 9.089847 4.971102 11.047629 2.432116 8.656121 30 C 10.004670 5.234983 12.220593 2.813104 9.695140 31 C 11.223662 6.643167 13.493549 4.244979 10.761131 32 H 4.988759 4.228144 4.855460 5.705233 6.083746 33 H 3.207798 3.877204 6.151043 4.659183 3.883484 34 H 2.656257 4.664660 5.118691 6.069855 4.152248 35 H 6.450333 4.888054 5.757585 4.935857 6.578028 36 H 6.207126 5.794872 4.349117 6.428273 6.649664 37 H 7.053425 4.630458 5.961327 5.385209 7.645656 38 H 3.705614 5.723550 5.158625 5.645204 3.174786 39 H 4.725278 7.342171 3.377251 7.482246 4.343363 40 H 5.098477 8.544140 2.165047 10.014388 6.399774 41 H 5.823984 9.489337 2.146608 9.898511 5.621762 42 H 1.080756 7.005840 5.207020 8.215623 3.156844 43 H 7.684404 1.079839 9.868442 2.952489 8.541118 44 H 3.142669 8.543820 6.312705 8.506351 1.081126 45 H 9.044479 2.739169 11.398101 2.167361 9.464769 46 H 7.355873 4.052177 8.908167 2.149809 7.011997 47 H 10.756815 5.081670 13.250630 3.414228 10.792913 48 H 9.401366 5.912173 11.199385 3.414594 8.738078 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158583 8.101229 7.540698 8.419296 33 H 5.748505 4.955015 6.845164 6.191560 7.043431 34 H 7.105785 6.517312 8.320322 7.822352 8.644704 35 H 6.274509 4.732317 7.219793 5.922368 7.075726 36 H 7.724093 6.403938 8.788611 7.649013 8.763133 37 H 6.545830 5.588516 7.650697 6.845989 7.788865 38 H 6.976210 5.284886 7.825314 6.356772 7.562081 39 H 8.873774 7.083553 9.761692 8.160684 9.451004 40 H 11.185452 10.275709 12.424303 11.608912 12.626332 41 H 11.282036 9.554937 12.219790 10.638450 11.933702 42 H 9.200141 8.519023 10.305990 9.700959 10.541349 43 H 2.926829 4.330350 4.266013 5.333066 5.313735 44 H 9.627671 8.138441 10.322384 8.943305 10.013870 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360238 3.261287 0.000000 34 H 10.004853 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280475 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103459 2.479984 4.867472 4.902671 1.773903 38 H 8.727062 4.050847 2.614621 3.474773 3.505338 39 H 10.601277 4.328445 4.554870 4.594173 3.571131 40 H 13.986249 4.506062 6.160590 4.657541 6.465946 41 H 13.081723 5.815112 6.625922 6.127891 5.585107 42 H 11.807043 4.952247 3.590985 2.557400 6.882579 43 H 6.651465 5.161605 4.726988 5.455466 5.940455 44 H 10.980861 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865254 5.949645 7.126979 6.738434 46 H 4.605449 5.591472 4.473828 6.014513 3.875172 47 H 2.681002 8.979099 7.730208 9.157830 8.238941 48 H 2.681835 8.067398 6.681158 8.342833 6.136906 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731880 2.441005 0.000000 40 H 4.965877 6.162576 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383241 4.731129 43 H 6.825907 5.584485 6.724308 8.405205 9.385453 44 H 7.340230 8.396047 3.701842 4.740043 7.225437 45 H 8.033167 6.757039 7.503347 9.377402 11.222595 46 H 5.574972 4.975975 4.378421 6.068875 9.523824 47 H 9.773746 8.564596 8.853824 10.817862 13.325069 48 H 7.894792 7.258477 6.438867 8.133590 11.950422 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681640 0.000000 44 H 5.907864 4.172553 9.360542 0.000000 45 H 11.718152 9.246288 2.263644 10.106007 0.000000 46 H 8.539455 7.974134 4.802551 7.399611 4.301879 47 H 13.269395 11.114776 4.714020 11.244658 2.454478 48 H 10.582757 10.102218 6.354465 8.905793 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287668054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 328. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1352 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1649 1449. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000485 -0.000002237 -0.000001609 2 9 0.000000324 -0.000002014 -0.000000516 3 9 -0.000000062 0.000000389 -0.000000077 4 8 -0.000000189 0.000001021 0.000000427 5 7 -0.000000261 -0.000000920 0.000002317 6 7 0.000000157 -0.000000043 -0.000000988 7 7 -0.000000309 0.000000200 0.000002627 8 7 -0.000000305 -0.000001229 0.000003961 9 7 -0.000000285 0.000002538 -0.000000065 10 6 -0.000000014 -0.000000091 0.000000048 11 6 0.000000227 -0.000000354 -0.000001220 12 6 0.000000050 -0.000001159 0.000000979 13 6 -0.000000029 0.000000067 -0.000000022 14 6 0.000000189 0.000000731 -0.000002114 15 6 0.000000269 -0.000000729 -0.000001244 16 6 0.000000235 -0.000000916 -0.000000174 17 6 -0.000000192 0.000001150 0.000000280 18 6 0.000000297 -0.000000613 -0.000001187 19 6 0.000000124 -0.000000846 -0.000000260 20 6 -0.000000162 0.000001295 0.000000231 21 6 -0.000000270 -0.000001469 0.000002876 22 6 0.000000453 -0.000001830 -0.000001471 23 6 -0.000000044 0.000000293 -0.000000095 24 6 0.000000158 0.000000030 -0.000000911 25 6 -0.000000592 0.000000051 0.000003856 26 6 0.000000072 -0.000000529 -0.000001096 27 6 -0.000000113 0.000001181 -0.000000414 28 6 0.000000069 0.000000090 -0.000000748 29 6 -0.000000301 0.000001855 -0.000000317 30 6 -0.000000054 0.000001360 -0.000000536 31 6 -0.000000251 0.000001978 -0.000000212 32 1 0.000000357 -0.000001115 -0.000001543 33 1 0.000000025 -0.000001082 0.000001046 34 1 0.000000161 -0.000001967 0.000000691 35 1 0.000000041 0.000001503 -0.000001818 36 1 0.000000162 0.000000993 -0.000002139 37 1 0.000000342 0.000000489 -0.000003020 38 1 -0.000000328 0.000001094 0.000001311 39 1 -0.000000330 0.000001919 0.000000483 40 1 0.000000274 -0.000001617 -0.000000495 41 1 -0.000000350 0.000002143 0.000000426 42 1 0.000000010 -0.000002486 0.000002559 43 1 0.000000551 -0.000002500 -0.000001576 44 1 -0.000000689 0.000000661 0.000004501 45 1 0.000000396 -0.000001419 -0.000001403 46 1 -0.000000145 0.000001634 -0.000000383 47 1 0.000000209 -0.000000289 -0.000000972 48 1 -0.000000365 0.000002791 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004501 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000027 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= -2.55D-11 DEPred=-1.75D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00078 0.00240 0.00347 0.00449 0.00498 Eigenvalues --- 0.00735 0.00961 0.01296 0.01376 0.01472 Eigenvalues --- 0.01744 0.01791 0.01869 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02108 0.02117 0.02129 Eigenvalues --- 0.02133 0.02146 0.02162 0.02171 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02254 0.02387 Eigenvalues --- 0.02444 0.02491 0.02892 0.03774 0.04214 Eigenvalues --- 0.04760 0.04910 0.05378 0.05503 0.05517 Eigenvalues --- 0.05621 0.05829 0.05865 0.06513 0.07197 Eigenvalues --- 0.07992 0.08253 0.08306 0.09427 0.12488 Eigenvalues --- 0.14354 0.15339 0.15418 0.15979 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16024 0.16078 0.16120 0.16190 0.17210 Eigenvalues --- 0.18078 0.18912 0.19653 0.20306 0.21954 Eigenvalues --- 0.22357 0.22698 0.23027 0.23904 0.23973 Eigenvalues --- 0.24083 0.24321 0.24832 0.24951 0.24999 Eigenvalues --- 0.25192 0.25408 0.25763 0.26037 0.26404 Eigenvalues --- 0.26898 0.27716 0.28480 0.29190 0.30572 Eigenvalues --- 0.31001 0.31646 0.32529 0.34274 0.34420 Eigenvalues --- 0.34544 0.34640 0.34696 0.34822 0.35098 Eigenvalues --- 0.35254 0.35433 0.35461 0.35513 0.35533 Eigenvalues --- 0.35618 0.35664 0.35720 0.35911 0.36069 Eigenvalues --- 0.36114 0.40733 0.41166 0.41350 0.41749 Eigenvalues --- 0.42074 0.42717 0.43910 0.44282 0.45004 Eigenvalues --- 0.45615 0.46142 0.46425 0.46846 0.47153 Eigenvalues --- 0.47199 0.48051 0.48532 0.49432 0.50744 Eigenvalues --- 0.51342 0.53209 0.53769 0.55156 0.59375 Eigenvalues --- 0.62393 0.63078 1.25510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.68054780D-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: 0.67731 0.32269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 -0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 -0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 -0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 -0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 -0.00000 0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 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3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D98 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D99 -0.00168 0.00000 0.00000 -0.00000 0.00000 -0.00168 D100 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D101 -3.13781 0.00000 -0.00000 0.00000 -0.00000 -3.13781 D102 0.00918 -0.00000 -0.00000 0.00000 -0.00000 0.00918 D103 0.00306 0.00000 -0.00000 0.00000 -0.00000 0.00306 D104 -3.13313 -0.00000 -0.00000 0.00000 -0.00000 -3.13313 D105 3.13850 0.00000 0.00000 -0.00000 0.00000 3.13850 D106 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D107 -0.00239 0.00000 0.00000 -0.00000 0.00000 -0.00239 D108 3.14115 -0.00000 0.00000 -0.00000 0.00000 3.14115 D109 -0.00169 -0.00000 0.00000 -0.00000 0.00000 -0.00169 D110 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D111 3.13459 -0.00000 0.00000 -0.00000 0.00000 3.13459 D112 -0.00439 0.00000 0.00000 -0.00000 0.00000 -0.00439 D113 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D114 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D119 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D121 0.00105 0.00000 -0.00000 0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.120091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788635 2.573322 2 9 0 -3.574814 -1.117921 1.751759 3 9 0 -7.052549 -1.122861 -1.405405 4 8 0 -0.882031 0.262060 -1.288567 5 7 0 -2.111500 2.063636 0.702095 6 7 0 1.548881 -1.025124 0.243733 7 7 0 -1.791312 2.766978 -0.420131 8 7 0 -3.438893 3.816356 0.722285 9 7 0 8.657585 1.019058 -1.649281 10 6 0 -1.570866 -0.221842 -0.151416 11 6 0 -0.894436 -1.581161 0.257374 12 6 0 -1.432237 0.809482 1.004707 13 6 0 -3.057710 -0.467873 -0.480329 14 6 0 -0.816474 -2.551473 -0.935757 15 6 0 0.477238 -1.408288 0.870465 16 6 0 -3.986465 -0.899729 0.471614 17 6 0 -3.548647 -0.270454 -1.777058 18 6 0 2.662381 -0.996690 1.066524 19 6 0 -5.327288 -1.127108 0.195722 20 6 0 -4.886923 -0.485085 -2.106415 21 6 0 -3.094681 2.706117 1.362929 22 6 0 2.421632 -1.379289 2.364919 23 6 0 -5.754505 -0.909981 -1.108742 24 6 0 3.956494 -0.572111 0.501940 25 6 0 -2.618355 3.803195 -0.360763 26 6 0 5.141216 -0.601655 1.260317 27 6 0 4.020730 -0.122696 -0.829241 28 6 0 6.349484 -0.193880 0.713197 29 6 0 5.224558 0.286997 -1.387275 30 6 0 6.400546 0.255138 -0.618694 31 6 0 7.645242 0.676363 -1.187527 32 1 0 -1.536838 -2.021096 1.024848 33 1 0 -0.372160 1.022281 1.156661 34 1 0 -1.858023 0.424826 1.930454 35 1 0 -0.164093 -2.148542 -1.711274 36 1 0 -1.808307 -2.720577 -1.361891 37 1 0 -0.415543 -3.514106 -0.607309 38 1 0 -1.063161 1.220979 -1.357156 39 1 0 -2.850963 0.053141 -2.539707 40 1 0 -6.007480 -1.459893 0.969967 41 1 0 -5.254768 -0.328872 -3.113860 42 1 0 -3.515330 2.339367 2.288447 43 1 0 3.110587 -1.440106 3.194192 44 1 0 -2.621734 4.570510 -1.122373 45 1 0 5.125900 -0.950419 2.287109 46 1 0 3.111271 -0.098572 -1.417184 47 1 0 7.255682 -0.222331 1.308142 48 1 0 5.260993 0.632700 -2.414592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155846 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341816 8.758642 3.148669 4.811333 7 N 6.018288 4.794834 6.616814 2.802783 1.362572 8 N 7.243394 5.042359 6.479308 4.818101 2.198728 9 N 9.386002 12.874989 15.857351 9.576400 11.072186 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743452 2.977181 6.413306 2.421054 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949911 14 C 3.921543 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156935 7.871387 3.049442 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514277 17 C 6.307832 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043237 3.873627 6.163559 4.230800 1.347638 22 C 1.724666 6.033377 10.200059 5.191934 5.930262 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186613 5.226191 6.618744 25 C 7.161404 5.440124 6.709648 4.051578 2.100627 26 C 4.725931 8.745125 12.492623 6.597144 7.747082 27 C 4.998995 8.083583 11.133274 4.939239 6.687995 28 C 6.103597 10.021185 13.600219 7.517296 8.756983 29 C 6.319292 9.447554 12.357806 6.107437 7.831964 30 C 6.796327 10.344667 13.546348 7.313324 8.801709 31 C 8.224166 11.736631 14.809109 8.537929 10.034401 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344890 3.897640 7.469499 2.610948 2.077584 34 H 3.487530 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968682 6.971112 2.550513 5.230601 36 H 4.790284 3.922227 5.482395 3.124017 5.219258 37 H 3.804448 4.613881 7.099638 3.865379 5.975116 38 H 5.275192 4.630789 6.431849 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342155 3.885637 40 H 6.961868 2.577985 2.616897 5.859721 5.259816 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949259 3.499202 6.176040 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239671 6.764388 44 H 8.094938 6.444164 7.219882 4.649402 3.142203 45 H 4.455564 8.718777 12.727097 7.095829 7.998547 46 H 4.930760 7.468936 10.215309 4.011615 6.036872 47 H 6.801284 10.876512 14.591085 8.555694 9.661110 48 H 7.141970 9.924446 12.478932 6.256360 8.131111 6 7 8 9 10 6 N 0.000000 7 N 5.096827 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665153 12.640173 0.000000 10 C 3.245647 3.008962 4.534304 10.411755 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435137 1.555464 13 C 4.696326 3.474429 4.466117 11.866995 1.542537 14 C 3.052187 5.431584 7.083461 10.149661 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365621 4.754380 12.963485 2.585114 17 C 5.535153 3.762376 4.791740 12.274822 2.560604 18 C 1.384802 6.017534 7.778782 6.883408 4.472600 19 C 6.877093 5.295877 5.318002 14.268383 3.879526 20 C 6.872730 4.796069 5.347965 13.635436 3.858439 21 C 6.061141 2.209475 1.327229 12.248891 3.631556 22 C 2.320896 6.534289 8.002420 7.794419 4.859184 23 C 7.428452 5.449873 5.572520 14.550661 4.346590 24 C 2.463430 6.710961 8.602263 5.409236 5.576851 25 C 6.406554 1.327129 1.358841 11.685826 4.164370 26 C 3.757344 7.888697 9.665742 4.843276 6.869446 27 C 2.841775 6.503647 8.577257 4.845255 5.633403 28 C 4.894604 8.736342 10.578015 3.518501 7.967451 29 C 4.229947 7.503873 9.589682 3.519977 6.925609 30 C 5.091316 8.570607 10.549647 2.596133 7.999330 31 C 6.489158 9.695778 11.677542 1.164258 9.317561 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952237 2.746677 4.171377 9.455666 2.166980 34 H 4.068707 3.318942 3.932086 11.124101 2.198823 35 H 2.831678 5.336407 7.226793 9.373342 2.850324 36 H 4.089413 5.567806 7.052240 11.117660 2.786629 37 H 3.283027 6.432713 8.040158 10.195928 3.518752 38 H 3.798761 1.948932 4.087072 9.727231 1.947641 39 H 5.316843 3.602829 5.014782 11.583287 2.723637 40 H 7.603620 6.129836 5.873482 15.101980 4.740655 41 H 7.618914 5.369917 5.932650 14.054020 4.728495 42 H 6.414584 3.239055 2.154112 12.861912 4.036540 43 H 3.363978 7.402128 8.754222 7.763756 5.881604 44 H 7.111357 2.106056 2.153894 11.836954 5.001372 45 H 4.120198 8.306384 9.926051 5.643298 7.164070 46 H 2.461342 5.765485 7.925190 5.662558 4.851781 47 H 5.860463 9.683543 11.446753 3.500390 8.946411 48 H 4.857453 7.633349 9.780781 3.503115 7.247517 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591893 3.658370 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767476 4.825955 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636076 6.240938 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585695 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728070 8.382728 6.642183 4.749246 27 C 5.240869 5.828136 7.095435 5.413765 4.134983 28 C 7.389635 7.851554 9.486563 7.721933 5.998566 29 C 6.605829 7.092777 8.365904 6.689907 5.523444 30 C 7.573392 8.018430 9.486860 7.750031 6.330100 31 C 8.950433 9.339391 10.787149 9.059964 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152352 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656517 43 H 4.968401 5.521933 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022896 45 H 6.384521 6.910208 8.652343 6.947089 4.881248 46 H 4.587800 5.228153 6.250633 4.655715 3.726504 47 H 8.329164 8.754236 10.470195 8.695959 6.895315 48 H 7.066109 7.518124 8.611240 7.018655 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851452 4.586995 5.043040 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849329 1.474364 9.305396 9.220472 25 C 4.968105 4.412023 7.277515 5.652953 5.155875 26 C 9.166540 9.211354 2.517584 10.535608 10.578849 27 C 8.149305 7.629918 2.490562 9.457528 9.006041 28 C 10.362838 10.206871 3.789996 11.725430 11.588436 29 C 9.471364 8.799534 3.772762 10.763226 10.166382 30 C 10.507734 10.030179 4.287296 11.837059 11.409128 31 C 11.854679 11.249318 5.719156 13.170134 12.619369 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150496 4.513086 3.645930 5.486034 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598085 5.022783 36 H 3.379585 3.033850 5.371781 4.165157 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126464 4.436117 5.401259 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858908 4.972194 7.981658 6.443621 5.626585 45 H 9.291597 9.603518 2.749708 10.661813 10.944232 46 H 7.388320 6.671848 2.678978 8.652667 8.037135 47 H 11.293561 11.236294 4.664379 12.664409 12.616303 48 H 9.807854 8.878732 4.639598 11.046373 10.213942 21 22 23 24 25 21 C 0.000000 22 C 6.937163 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823500 2.545196 9.849464 0.000000 25 C 2.097995 7.725863 5.710424 7.944570 0.000000 26 C 8.875916 3.036609 11.154561 1.406973 9.068713 27 C 7.964726 3.786660 9.810869 1.406464 7.727195 28 C 9.900727 4.422827 12.261273 2.431890 9.876849 29 C 9.089858 4.971103 11.047632 2.432116 8.656135 30 C 10.004672 5.234983 12.220594 2.813104 9.695144 31 C 11.223666 6.643167 13.493551 4.244979 10.761136 32 H 4.988759 4.228143 4.855460 5.705233 6.083746 33 H 3.207798 3.877203 6.151043 4.659183 3.883484 34 H 2.656257 4.664658 5.118691 6.069855 4.152248 35 H 6.450333 4.888055 5.757585 4.935857 6.578029 36 H 6.207125 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630458 5.961327 5.385209 7.645657 38 H 3.705614 5.723550 5.158625 5.645206 3.174786 39 H 4.725278 7.342171 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014388 6.399774 41 H 5.823984 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005838 5.207020 8.215623 3.156844 43 H 7.684403 1.079839 9.868441 2.952489 8.541118 44 H 3.142669 8.543820 6.312704 8.506352 1.081126 45 H 9.044463 2.739169 11.398098 2.167361 9.464754 46 H 7.355893 4.052177 8.908171 2.149809 7.012021 47 H 10.756804 5.081670 13.250629 3.414228 10.792902 48 H 9.401384 5.912173 11.199388 3.414594 8.738099 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101230 7.540697 8.419296 33 H 5.748498 4.955024 6.845159 6.191568 7.043433 34 H 7.105779 6.517318 8.320317 7.822358 8.644704 35 H 6.274513 4.732312 7.219795 5.922363 7.075726 36 H 7.724096 6.403934 8.788614 7.649008 8.763132 37 H 6.545835 5.588509 7.650701 6.845982 7.788864 38 H 6.976206 5.284894 7.825311 6.356779 7.562083 39 H 8.873774 7.083557 9.761692 8.160688 9.451006 40 H 11.185450 10.275711 12.424302 11.608914 12.626333 41 H 11.282035 9.554939 12.219790 10.638452 11.933703 42 H 9.200133 8.519033 10.305984 9.700969 10.541351 43 H 2.926829 4.330351 4.266013 5.333067 5.313735 44 H 9.627663 8.138455 10.322378 8.943320 10.013874 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360240 3.261287 0.000000 34 H 10.004855 2.627892 1.778622 0.000000 35 H 8.321064 3.063828 4.280475 4.770096 0.000000 36 H 10.046849 2.501897 4.734407 4.553632 1.775594 37 H 9.103457 2.479984 4.867472 4.902670 1.773903 38 H 8.727065 4.050847 2.614621 3.474773 3.505338 39 H 10.601278 4.328445 4.554870 4.594173 3.571132 40 H 13.986249 4.506062 6.160590 4.657542 6.465947 41 H 13.081725 5.815112 6.625922 6.127891 5.585107 42 H 11.807046 4.952247 3.590985 2.557400 6.882579 43 H 6.651466 5.161605 4.726988 5.455464 5.940455 44 H 10.980866 7.016896 4.779593 5.204778 7.178612 45 H 4.589836 6.865255 5.949632 7.126968 6.738441 46 H 4.605448 5.591471 4.473845 6.014525 3.875161 47 H 2.681002 8.979100 7.730200 9.157822 8.238946 48 H 2.681835 8.067397 6.681170 8.342843 6.136898 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188714 4.731880 2.441005 0.000000 40 H 4.965877 6.162577 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383241 4.731129 43 H 6.825907 5.584485 6.724308 8.405205 9.385452 44 H 7.340230 8.396047 3.701842 4.740043 7.225436 45 H 8.033174 6.757050 7.503340 9.377400 11.222592 46 H 5.574963 4.975961 4.378436 6.068880 9.523828 47 H 9.773751 8.564603 8.853819 10.817860 13.325066 48 H 7.894786 7.258466 6.438879 8.133595 11.950425 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681639 0.000000 44 H 5.907863 4.172553 9.360542 0.000000 45 H 11.718151 9.246272 2.263643 10.105992 0.000000 46 H 8.539459 7.974151 4.802552 7.399635 4.301879 47 H 13.269395 11.114765 4.714019 11.244647 2.454478 48 H 10.582761 10.102234 6.354466 8.905816 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287322358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1281 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2303 2169. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 Conv=0.71D-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 -0.000002222 -0.000001614 2 9 0.000000330 -0.000002015 -0.000000502 3 9 -0.000000054 0.000000391 -0.000000080 4 8 -0.000000200 0.000001045 0.000000426 5 7 -0.000000189 -0.000000867 0.000002173 6 7 0.000000134 -0.000000043 -0.000001030 7 7 -0.000000418 0.000000132 0.000002820 8 7 -0.000000432 -0.000001050 0.000003955 9 7 -0.000000386 0.000002505 -0.000000018 10 6 -0.000000016 -0.000000058 0.000000083 11 6 0.000000215 -0.000000353 -0.000001235 12 6 0.000000006 -0.000001070 0.000000983 13 6 -0.000000020 0.000000045 0.000000023 14 6 0.000000187 0.000000732 -0.000002110 15 6 0.000000265 -0.000000735 -0.000001238 16 6 0.000000180 -0.000000917 -0.000000237 17 6 -0.000000184 0.000001151 0.000000279 18 6 0.000000258 -0.000000646 -0.000001110 19 6 0.000000142 -0.000000836 -0.000000290 20 6 -0.000000199 0.000001287 0.000000231 21 6 -0.000000131 -0.000001662 0.000002878 22 6 0.000000435 -0.000001841 -0.000001444 23 6 -0.000000022 0.000000285 -0.000000035 24 6 0.000000121 0.000000020 -0.000000904 25 6 -0.000000463 -0.000000029 0.000003763 26 6 0.000000182 -0.000000527 -0.000001065 27 6 -0.000000121 0.000001213 -0.000000489 28 6 0.000000081 0.000000080 -0.000000749 29 6 -0.000000304 0.000001872 -0.000000336 30 6 -0.000000158 0.000001313 -0.000000445 31 6 -0.000000022 0.000002056 -0.000000324 32 1 0.000000360 -0.000001119 -0.000001546 33 1 -0.000000001 -0.000001095 0.000001045 34 1 0.000000174 -0.000001969 0.000000686 35 1 0.000000045 0.000001504 -0.000001824 36 1 0.000000160 0.000000992 -0.000002139 37 1 0.000000345 0.000000483 -0.000003021 38 1 -0.000000316 0.000001072 0.000001304 39 1 -0.000000323 0.000001920 0.000000474 40 1 0.000000285 -0.000001612 -0.000000503 41 1 -0.000000347 0.000002143 0.000000418 42 1 -0.000000025 -0.000002486 0.000002605 43 1 0.000000545 -0.000002495 -0.000001591 44 1 -0.000000708 0.000000693 0.000004493 45 1 0.000000388 -0.000001442 -0.000001397 46 1 -0.000000164 0.000001648 -0.000000380 47 1 0.000000201 -0.000000305 -0.000000986 48 1 -0.000000368 0.000002811 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004493 RMS 0.000001237 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 0.000000019 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= 2.27D-11 DEPred=-3.12D-12 R=-7.29D+00 Trust test=-7.29D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00084 0.00240 0.00321 0.00471 0.00500 Eigenvalues --- 0.00730 0.00961 0.01295 0.01373 0.01473 Eigenvalues --- 0.01744 0.01784 0.01868 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02107 0.02117 0.02129 Eigenvalues --- 0.02133 0.02146 0.02162 0.02171 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02254 0.02387 Eigenvalues --- 0.02444 0.02496 0.02893 0.03773 0.04197 Eigenvalues --- 0.04754 0.04905 0.05372 0.05503 0.05517 Eigenvalues --- 0.05621 0.05838 0.05864 0.06509 0.07199 Eigenvalues --- 0.08001 0.08252 0.08281 0.09428 0.12475 Eigenvalues --- 0.14350 0.15341 0.15417 0.15979 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16029 0.16079 0.16118 0.16193 0.17209 Eigenvalues --- 0.18072 0.18925 0.19663 0.20382 0.21955 Eigenvalues --- 0.22359 0.22706 0.22990 0.23912 0.23953 Eigenvalues --- 0.24074 0.24325 0.24843 0.24962 0.24999 Eigenvalues --- 0.25194 0.25414 0.25764 0.26042 0.26398 Eigenvalues --- 0.26883 0.27725 0.28470 0.29190 0.30559 Eigenvalues --- 0.31046 0.31666 0.32714 0.34279 0.34419 Eigenvalues --- 0.34544 0.34650 0.34695 0.34828 0.35102 Eigenvalues --- 0.35231 0.35433 0.35460 0.35505 0.35533 Eigenvalues --- 0.35616 0.35663 0.35720 0.35911 0.36083 Eigenvalues --- 0.36138 0.40786 0.41109 0.41311 0.41751 Eigenvalues --- 0.42067 0.42732 0.43910 0.44299 0.44989 Eigenvalues --- 0.45622 0.46135 0.46428 0.46838 0.47153 Eigenvalues --- 0.47187 0.48024 0.48438 0.49375 0.50598 Eigenvalues --- 0.51326 0.53187 0.53727 0.55145 0.59485 Eigenvalues --- 0.62444 0.63164 1.25575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.33107429D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.36118364D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 0.00000 0.00000 0.00000 2.62616 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A5 2.27600 0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 -0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 -0.00000 0.00000 -0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 -0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A28 2.10926 0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 -0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89607 -0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 -0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 0.00000 0.00000 0.00000 2.10678 A38 2.19722 0.00000 0.00000 -0.00000 -0.00000 2.19722 A39 2.08116 0.00000 0.00000 -0.00000 -0.00000 2.08116 A40 2.04043 -0.00000 0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 0.00000 0.00000 0.00000 0.00000 2.16160 A42 2.13325 0.00000 0.00000 0.00000 0.00000 2.13325 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A45 1.99830 -0.00000 0.00000 0.00000 0.00000 1.99831 A46 2.07621 -0.00000 0.00000 0.00000 0.00000 2.07621 A47 2.20867 0.00000 0.00000 -0.00000 -0.00000 2.20867 A48 2.04661 -0.00000 0.00000 0.00000 0.00000 2.04661 A49 2.11190 -0.00000 0.00000 0.00000 0.00000 2.11190 A50 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A52 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A55 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A56 2.20966 -0.00000 0.00000 0.00000 0.00000 2.20966 A57 1.92725 0.00000 0.00000 -0.00000 -0.00000 1.92725 A58 2.10459 0.00000 0.00000 0.00000 0.00000 2.10459 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25133 A60 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A61 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 -0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A64 2.08811 -0.00000 0.00000 -0.00000 -0.00000 2.08811 A65 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A66 2.00372 -0.00000 0.00000 0.00000 0.00000 2.00372 A67 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A68 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A71 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A72 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A75 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A76 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A77 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A78 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A79 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A80 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A81 2.08840 -0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A83 2.09846 0.00000 0.00000 -0.00000 -0.00000 2.09846 A84 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.11370 -0.00000 0.00000 -0.00000 -0.00000 3.11370 D3 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D4 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D5 -2.79323 -0.00000 0.00000 -0.00000 -0.00000 -2.79323 D6 -0.71566 0.00000 0.00000 -0.00000 -0.00000 -0.71566 D7 1.40947 0.00000 0.00000 -0.00000 -0.00000 1.40947 D8 3.12109 -0.00000 0.00000 0.00000 0.00000 3.12109 D9 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D10 -0.99103 0.00000 0.00000 0.00000 0.00000 -0.99103 D11 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-0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.670766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788626 2.573328 2 9 0 -3.574815 -1.117914 1.751762 3 9 0 -7.052547 -1.122869 -1.405405 4 8 0 -0.882030 0.262056 -1.288567 5 7 0 -2.111501 2.063638 0.702088 6 7 0 1.548881 -1.025123 0.243737 7 7 0 -1.791312 2.766977 -0.420140 8 7 0 -3.438895 3.816358 0.722271 9 7 0 8.657584 1.019063 -1.649281 10 6 0 -1.570866 -0.221842 -0.151414 11 6 0 -0.894437 -1.581160 0.257380 12 6 0 -1.432238 0.809486 1.004705 13 6 0 -3.057710 -0.467875 -0.480328 14 6 0 -0.816474 -2.551476 -0.935747 15 6 0 0.477237 -1.408285 0.870471 16 6 0 -3.986465 -0.899727 0.471616 17 6 0 -3.548645 -0.270461 -1.777058 18 6 0 2.662382 -0.996688 1.066527 19 6 0 -5.327288 -1.127108 0.195724 20 6 0 -4.886921 -0.485094 -2.106416 21 6 0 -3.094683 2.706122 1.362919 22 6 0 2.421634 -1.379283 2.364923 23 6 0 -5.754504 -0.909987 -1.108742 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618356 3.803193 -0.360777 26 6 0 5.141224 -0.601695 1.260304 27 6 0 4.020722 -0.122657 -0.829227 28 6 0 6.349492 -0.193919 0.713184 29 6 0 5.224549 0.287037 -1.387262 30 6 0 6.400545 0.255140 -0.618693 31 6 0 7.645241 0.676366 -1.187526 32 1 0 -1.536839 -2.021092 1.024856 33 1 0 -0.372161 1.022286 1.156659 34 1 0 -1.858023 0.424833 1.930454 35 1 0 -0.164093 -2.148547 -1.711266 36 1 0 -1.808307 -2.720581 -1.361880 37 1 0 -0.415542 -3.514108 -0.607296 38 1 0 -1.063161 1.220975 -1.357160 39 1 0 -2.850960 0.053131 -2.539709 40 1 0 -6.007480 -1.459890 0.969969 41 1 0 -5.254765 -0.328887 -3.113863 42 1 0 -3.515332 2.339375 2.288438 43 1 0 3.110588 -1.440095 3.194196 44 1 0 -2.621735 4.570506 -1.122389 45 1 0 5.125914 -0.950494 2.287085 46 1 0 3.111257 -0.098503 -1.417160 47 1 0 7.255696 -0.222402 1.308118 48 1 0 5.260978 0.632772 -2.414568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461956 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155848 3.655869 6.245742 2.952966 0.000000 6 N 2.575545 5.341818 8.758640 3.148668 4.811333 7 N 6.018289 4.794832 6.616814 2.802783 1.362571 8 N 7.243396 5.042357 6.479309 4.818101 2.198729 9 N 9.386001 12.874989 15.857350 9.576398 11.072184 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743453 2.977181 6.413307 2.421054 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949911 14 C 3.921542 4.109289 6.414834 2.836325 5.065459 15 C 1.767462 4.156936 7.871386 3.049441 4.334071 16 C 5.265859 1.362291 3.601924 3.753066 3.514277 17 C 6.307833 3.629247 3.625197 2.762795 3.695886 18 C 2.553327 6.275896 10.025278 4.437765 5.682286 19 C 6.567854 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699648 21 C 6.043239 3.873625 6.163560 4.230800 1.347638 22 C 1.724666 6.033380 10.200060 5.191933 5.930264 23 C 7.533843 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653794 11.186612 5.226190 6.618746 25 C 7.161405 5.440122 6.709648 4.051578 2.100627 26 C 4.725931 8.745133 12.492625 6.597150 7.747104 27 C 4.998995 8.083577 11.133269 4.939228 6.687972 28 C 6.103596 10.021191 13.600221 7.517302 8.757002 29 C 6.319291 9.447549 12.357801 6.107428 7.831943 30 C 6.796326 10.344668 13.546347 7.313322 8.801708 31 C 8.224166 11.736631 14.809108 8.537927 10.034399 32 H 2.779188 2.344669 6.093932 3.315639 4.137564 33 H 3.344892 3.897640 7.469499 2.610947 2.077584 34 H 3.487531 2.315032 6.364464 3.367663 2.063690 35 H 4.397713 4.968682 6.971109 2.550513 5.230601 36 H 4.790284 3.922227 5.482393 3.124018 5.219258 37 H 3.804447 4.613882 7.099636 3.865379 5.975116 38 H 5.275193 4.630789 6.431848 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342155 3.885638 40 H 6.961870 2.577986 2.616897 5.859721 5.259816 41 H 8.404969 5.207600 2.604084 4.775116 5.492337 42 H 5.949261 3.499200 6.176042 4.903519 2.136183 43 H 2.456763 6.846827 11.160031 6.239670 6.764390 44 H 8.094939 6.444162 7.219883 4.649402 3.142203 45 H 4.455564 8.718789 12.727101 7.095841 7.998587 46 H 4.930760 7.468924 10.215301 4.011593 6.036826 47 H 6.801284 10.876522 14.591089 8.555703 9.661141 48 H 7.141969 9.924437 12.478925 6.256345 8.131074 6 7 8 9 10 6 N 0.000000 7 N 5.096827 0.000000 8 N 6.967556 2.262925 0.000000 9 N 7.635173 10.665150 12.640170 0.000000 10 C 3.245647 3.008961 4.534304 10.411754 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582169 2.447629 3.625978 10.435135 1.555464 13 C 4.696326 3.474428 4.466117 11.866993 1.542537 14 C 3.052186 5.431584 7.083461 10.149662 2.571280 15 C 1.299242 4.923902 6.531076 8.897147 2.578105 16 C 5.541454 4.365620 4.754379 12.963484 2.585114 17 C 5.535151 3.762376 4.791741 12.274820 2.560604 18 C 1.384802 6.017536 7.778785 6.883408 4.472600 19 C 6.877093 5.295876 5.318001 14.268382 3.879526 20 C 6.872728 4.796070 5.347966 13.635434 3.858439 21 C 6.061142 2.209475 1.327229 12.248889 3.631555 22 C 2.320896 6.534291 8.002423 7.794419 4.859185 23 C 7.428451 5.449874 5.572521 14.550659 4.346590 24 C 2.463430 6.710963 8.602266 5.409236 5.576851 25 C 6.406555 1.327129 1.358841 11.685822 4.164370 26 C 3.757343 7.888720 9.665770 4.843277 6.869453 27 C 2.841776 6.503621 8.577229 4.845255 5.633394 28 C 4.894603 8.736362 10.578039 3.518502 7.967457 29 C 4.229948 7.503849 9.589656 3.519977 6.925601 30 C 5.091317 8.570606 10.549646 2.596134 7.999329 31 C 6.489159 9.695776 11.677539 1.164258 9.317560 32 H 3.335231 5.007831 6.146966 10.969038 2.149900 33 H 2.952238 2.746676 4.171377 9.455664 2.166980 34 H 4.068708 3.318942 3.932086 11.124100 2.198823 35 H 2.831678 5.336406 7.226793 9.373344 2.850323 36 H 4.089412 5.567805 7.052239 11.117661 2.786630 37 H 3.283026 6.432713 8.040158 10.195929 3.518752 38 H 3.798761 1.948931 4.087072 9.727229 1.947641 39 H 5.316841 3.602830 5.014784 11.583284 2.723637 40 H 7.603620 6.129835 5.873481 15.101979 4.740655 41 H 7.618912 5.369918 5.932652 14.054017 4.728495 42 H 6.414585 3.239055 2.154112 12.861909 4.036540 43 H 3.363978 7.402129 8.754224 7.763754 5.881604 44 H 7.111357 2.106056 2.153894 11.836950 5.001372 45 H 4.120195 8.306424 9.926101 5.643298 7.164082 46 H 2.461345 5.765433 7.925137 5.662558 4.851763 47 H 5.860462 9.683575 11.446793 3.500390 8.946420 48 H 4.857454 7.633307 9.780734 3.503115 7.247504 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542315 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929612 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591893 3.658370 1.400535 3.657265 4.950938 18 C 3.694223 4.475712 5.949105 4.304521 2.232197 19 C 4.456471 4.424507 2.458174 4.863794 5.850373 20 C 4.767475 4.825955 2.447544 4.712635 6.203896 21 C 4.944096 2.547404 3.670583 6.173851 5.470783 22 C 3.934312 4.636079 6.240939 4.770094 2.452530 23 C 5.092840 5.109328 2.804116 5.206587 6.557452 24 C 4.960798 5.585697 7.083415 5.363400 3.597253 25 C 5.687291 3.497671 4.295270 6.630173 6.185320 26 C 6.196322 6.728087 8.382734 6.642172 4.749245 27 C 5.240871 5.828118 7.095428 5.413776 4.134984 28 C 7.389634 7.851568 9.486567 7.721924 5.998566 29 C 6.605830 7.092762 8.365898 6.689917 5.523445 30 C 7.573392 8.018429 9.486859 7.750031 6.330100 31 C 8.950434 9.339390 10.787148 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590571 34 H 2.784184 1.089157 2.836907 4.261261 3.152353 35 H 2.175063 4.211253 3.565514 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803922 3.774675 39 H 3.784521 3.892006 2.134301 3.673663 4.984171 40 H 5.163885 5.107262 3.433453 5.636476 6.485687 41 H 5.652073 5.733254 3.432473 5.420564 7.063700 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968402 5.521934 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097803 7.349587 7.022896 45 H 6.384517 6.910238 8.652352 6.947069 4.881246 46 H 4.587803 5.228118 6.250620 4.655739 3.726505 47 H 8.329162 8.754259 10.470203 8.695945 6.895314 48 H 7.066111 7.518097 8.611230 7.018673 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676113 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204953 2.430216 0.000000 21 C 3.819927 4.350355 6.851455 4.586995 5.043041 22 C 6.699128 7.350491 1.374835 8.050764 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849328 1.474364 9.305396 9.220471 25 C 4.968104 4.412024 7.277517 5.652953 5.155876 26 C 9.166545 9.211357 2.517584 10.535612 10.578851 27 C 8.149299 7.629911 2.490562 9.457523 9.006035 28 C 10.362843 10.206874 3.789996 11.725433 11.588438 29 C 9.471358 8.799528 3.772762 10.763221 10.166376 30 C 10.507734 10.030177 4.287296 11.837059 11.409126 31 C 11.854678 11.249316 5.719156 13.170133 12.619367 32 H 2.750309 3.868177 4.322568 3.981730 4.836031 33 H 4.150496 4.513086 3.645933 5.486035 5.770867 34 H 2.900505 4.133676 4.816758 4.177751 5.128206 35 H 4.575484 3.871270 4.126969 5.598083 5.022780 36 H 3.379584 3.033849 5.371780 4.165155 3.876803 37 H 4.555274 4.658961 4.314244 5.519770 5.604954 38 H 4.048148 2.928878 4.967087 5.109571 4.253610 39 H 3.356394 1.083103 6.671131 3.873984 2.150015 40 H 2.155607 3.873857 8.682764 1.082987 3.416142 41 H 3.845789 2.168249 8.977907 3.405257 1.083817 42 H 3.743607 4.831212 7.126466 4.436118 5.401261 43 H 7.620539 8.392068 2.219116 8.960277 9.642026 44 H 5.858907 4.972195 7.981660 6.443620 5.626586 45 H 9.291607 9.603524 2.749707 10.661821 10.944236 46 H 7.388308 6.671836 2.678978 8.652657 8.037125 47 H 11.293569 11.236299 4.664378 12.664415 12.616307 48 H 9.807844 8.878722 4.639598 11.046365 10.213933 21 22 23 24 25 21 C 0.000000 22 C 6.937167 0.000000 23 C 5.124451 8.895831 0.000000 24 C 7.823502 2.545196 9.849464 0.000000 25 C 2.097994 7.725865 5.710424 7.944572 0.000000 26 C 8.875942 3.036609 11.154564 1.406973 9.068739 27 C 7.964702 3.786658 9.810864 1.406464 7.727167 28 C 9.900748 4.422827 12.261275 2.431890 9.876872 29 C 9.089834 4.971101 11.047626 2.432116 8.656108 30 C 10.004672 5.234983 12.220593 2.813104 9.695143 31 C 11.223664 6.643166 13.493549 4.244979 10.761133 32 H 4.988759 4.228144 4.855460 5.705233 6.083745 33 H 3.207799 3.877206 6.151043 4.659185 3.883484 34 H 2.656257 4.664661 5.118692 6.069856 4.152248 35 H 6.450332 4.888054 5.757583 4.935856 6.578028 36 H 6.207125 5.794872 4.349115 6.428272 6.649664 37 H 7.053425 4.630456 5.961326 5.385207 7.645656 38 H 3.705614 5.723551 5.158624 5.645206 3.174786 39 H 4.725279 7.342170 3.377251 7.482245 4.343365 40 H 5.098476 8.544142 2.165047 10.014389 6.399773 41 H 5.823986 9.489337 2.146608 9.898509 5.621763 42 H 1.080756 7.005842 5.207021 8.215625 3.156844 43 H 7.684405 1.079839 9.868442 2.952489 8.541119 44 H 3.142669 8.543822 6.312704 8.506354 1.081126 45 H 9.044509 2.739170 11.398104 2.167361 9.464800 46 H 7.355845 4.052176 8.908162 2.149809 7.011965 47 H 10.756839 5.081670 13.250634 3.414228 10.792939 48 H 9.401343 5.912172 11.199380 3.414594 8.738051 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794151 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831299 6.158584 8.101229 7.540699 8.419296 33 H 5.748519 4.955003 6.845176 6.191550 7.043432 34 H 7.105795 6.517302 8.320331 7.822344 8.644704 35 H 6.274501 4.732325 7.219786 5.922374 7.075726 36 H 7.724086 6.403944 8.788606 7.649018 8.763133 37 H 6.545817 5.588527 7.650686 6.845998 7.788864 38 H 6.976219 5.284877 7.825322 6.356764 7.562082 39 H 8.873776 7.083549 9.761694 8.160680 9.451003 40 H 11.185455 10.275706 12.424306 11.608910 12.626333 41 H 11.282036 9.554933 12.219790 10.638446 11.933701 42 H 9.200158 8.519010 10.306005 9.700947 10.541350 43 H 2.926830 4.330348 4.266013 5.333064 5.313734 44 H 9.627691 8.138425 10.322402 8.943291 10.013873 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360238 3.261288 0.000000 34 H 10.004854 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280476 4.770096 0.000000 36 H 10.046851 2.501897 4.734407 4.553632 1.775594 37 H 9.103459 2.479984 4.867472 4.902671 1.773903 38 H 8.727063 4.050847 2.614621 3.474774 3.505338 39 H 10.601276 4.328445 4.554870 4.594174 3.571129 40 H 13.986249 4.506062 6.160591 4.657543 6.465946 41 H 13.081722 5.815111 6.625922 6.127893 5.585104 42 H 11.807044 4.952246 3.590985 2.557400 6.882578 43 H 6.651464 5.161606 4.726989 5.455466 5.940455 44 H 10.980863 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865251 5.949668 7.126998 6.738421 46 H 4.605449 5.591474 4.473803 6.014495 3.875190 47 H 2.681002 8.979098 7.730226 9.157844 8.238931 48 H 2.681835 8.067400 6.681140 8.342819 6.136918 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188712 4.731878 2.441005 0.000000 40 H 4.965876 6.162576 6.086777 4.956883 0.000000 41 H 4.546176 6.312415 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383242 4.731129 43 H 6.825907 5.584484 6.724308 8.405204 9.385455 44 H 7.340230 8.396046 3.701842 4.740044 7.225435 45 H 8.033155 6.757018 7.503363 9.377405 11.222600 46 H 5.574985 4.975997 4.378400 6.068867 9.523819 47 H 9.773737 8.564580 8.853837 10.817865 13.325073 48 H 7.894803 7.258493 6.438853 8.133584 11.950417 41 42 43 44 45 41 H 0.000000 42 H 6.271371 0.000000 43 H 10.535916 7.681641 0.000000 44 H 5.907865 4.172553 9.360543 0.000000 45 H 11.718154 9.246317 2.263647 10.106039 0.000000 46 H 8.539450 7.974107 4.802549 7.399577 4.301879 47 H 13.269397 11.114800 4.714020 11.244687 2.454479 48 H 10.582752 10.102196 6.354463 8.905765 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287718904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2445. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3409 448. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2445. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1649 1449. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 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 0.000000495 -0.000002271 -0.000001617 2 9 0.000000345 -0.000002018 -0.000000470 3 9 -0.000000051 0.000000394 -0.000000082 4 8 -0.000000177 0.000001014 0.000000391 5 7 -0.000000231 -0.000000980 0.000002278 6 7 0.000000117 -0.000000042 -0.000000945 7 7 -0.000000345 0.000000254 0.000002715 8 7 -0.000000268 -0.000001152 0.000003827 9 7 -0.000000334 0.000002525 -0.000000039 10 6 0.000000020 -0.000000126 0.000000104 11 6 0.000000180 -0.000000277 -0.000001212 12 6 0.000000051 -0.000001152 0.000000933 13 6 0.000000005 0.000000060 0.000000001 14 6 0.000000199 0.000000698 -0.000002122 15 6 0.000000344 -0.000000720 -0.000001289 16 6 0.000000123 -0.000000931 -0.000000198 17 6 -0.000000222 0.000001168 0.000000225 18 6 0.000000222 -0.000000671 -0.000001155 19 6 0.000000094 -0.000000830 -0.000000353 20 6 -0.000000254 0.000001274 0.000000253 21 6 -0.000000192 -0.000001514 0.000002879 22 6 0.000000421 -0.000001818 -0.000001434 23 6 0.000000047 0.000000290 0.000000003 24 6 0.000000103 0.000000021 -0.000000912 25 6 -0.000000647 0.000000047 0.000003870 26 6 0.000000315 -0.000000482 -0.000001112 27 6 -0.000000065 0.000001251 -0.000000569 28 6 0.000000060 0.000000181 -0.000000999 29 6 -0.000000065 0.000001842 -0.000000178 30 6 -0.000000074 0.000001335 -0.000000469 31 6 -0.000000422 0.000001916 -0.000000155 32 1 0.000000372 -0.000001119 -0.000001523 33 1 0.000000020 -0.000001086 0.000001048 34 1 0.000000135 -0.000001983 0.000000702 35 1 0.000000045 0.000001513 -0.000001817 36 1 0.000000149 0.000000987 -0.000002148 37 1 0.000000341 0.000000479 -0.000003024 38 1 -0.000000324 0.000001120 0.000001310 39 1 -0.000000299 0.000001929 0.000000475 40 1 0.000000304 -0.000001611 -0.000000502 41 1 -0.000000339 0.000002147 0.000000425 42 1 -0.000000026 -0.000002498 0.000002623 43 1 0.000000568 -0.000002491 -0.000001572 44 1 -0.000000693 0.000000658 0.000004513 45 1 0.000000373 -0.000001427 -0.000001339 46 1 -0.000000173 0.000001611 -0.000000386 47 1 0.000000141 -0.000000282 -0.000000980 48 1 -0.000000389 0.000002764 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004513 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000041 Search for a local minimum. Step number 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= -1.36D-12 DEPred=-2.67D-12 R= 5.11D-01 Trust test= 5.11D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00084 0.00239 0.00337 0.00436 0.00499 Eigenvalues --- 0.00737 0.00961 0.01295 0.01380 0.01472 Eigenvalues --- 0.01744 0.01785 0.01871 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02109 0.02117 0.02129 Eigenvalues --- 0.02134 0.02145 0.02162 0.02172 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02255 0.02387 Eigenvalues --- 0.02444 0.02488 0.02894 0.03773 0.04239 Eigenvalues --- 0.04758 0.04910 0.05376 0.05498 0.05517 Eigenvalues --- 0.05621 0.05827 0.05862 0.06514 0.07200 Eigenvalues --- 0.07988 0.08253 0.08309 0.09426 0.12479 Eigenvalues --- 0.14348 0.15330 0.15390 0.15979 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16009 Eigenvalues --- 0.16026 0.16077 0.16118 0.16191 0.17208 Eigenvalues --- 0.18078 0.18890 0.19624 0.20249 0.21957 Eigenvalues --- 0.22357 0.22701 0.23016 0.23903 0.23966 Eigenvalues --- 0.24064 0.24325 0.24845 0.24960 0.24999 Eigenvalues --- 0.25189 0.25411 0.25765 0.26036 0.26404 Eigenvalues --- 0.26897 0.27695 0.28473 0.29187 0.30580 Eigenvalues --- 0.31023 0.31650 0.32557 0.34266 0.34419 Eigenvalues --- 0.34544 0.34646 0.34698 0.34823 0.35098 Eigenvalues --- 0.35239 0.35433 0.35459 0.35504 0.35533 Eigenvalues --- 0.35618 0.35666 0.35719 0.35916 0.36075 Eigenvalues --- 0.36116 0.40692 0.41186 0.41271 0.41736 Eigenvalues --- 0.42079 0.42747 0.43913 0.44263 0.45002 Eigenvalues --- 0.45612 0.46151 0.46448 0.46841 0.47152 Eigenvalues --- 0.47173 0.48055 0.48542 0.49418 0.50643 Eigenvalues --- 0.51326 0.53197 0.53753 0.55148 0.59357 Eigenvalues --- 0.62359 0.63155 1.25532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.98931145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.21456 0.78544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 -0.00000 0.00000 -0.00000 3.34002 R2 3.25915 0.00000 -0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 -0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 -0.00000 0.00000 2.50791 R13 2.50810 -0.00000 -0.00000 0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 -0.00000 0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 -0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 -0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 -0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 -0.00000 -0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 -0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R42 2.04303 -0.00000 -0.00000 0.00000 -0.00000 2.04303 R43 2.62225 -0.00000 -0.00000 0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 -0.00000 -0.00000 0.00000 -0.00000 2.62424 R46 2.04700 0.00000 -0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 -0.00000 -0.00000 0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 -0.00000 0.00000 0.00000 2.04925 R49 2.65551 -0.00000 -0.00000 0.00000 -0.00000 2.65551 R50 2.04948 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.355991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788634 2.573323 2 9 0 -3.574814 -1.117920 1.751760 3 9 0 -7.052549 -1.122862 -1.405404 4 8 0 -0.882030 0.262058 -1.288568 5 7 0 -2.111500 2.063636 0.702093 6 7 0 1.548881 -1.025124 0.243734 7 7 0 -1.791311 2.766978 -0.420133 8 7 0 -3.438892 3.816357 0.722281 9 7 0 8.657584 1.019061 -1.649280 10 6 0 -1.570866 -0.221842 -0.151416 11 6 0 -0.894437 -1.581161 0.257375 12 6 0 -1.432237 0.809483 1.004706 13 6 0 -3.057710 -0.467874 -0.480329 14 6 0 -0.816475 -2.551474 -0.935755 15 6 0 0.477237 -1.408288 0.870466 16 6 0 -3.986465 -0.899729 0.471614 17 6 0 -3.548647 -0.270455 -1.777058 18 6 0 2.662381 -0.996690 1.066525 19 6 0 -5.327288 -1.127108 0.195723 20 6 0 -4.886923 -0.485087 -2.106415 21 6 0 -3.094680 2.706118 1.362927 22 6 0 2.421632 -1.379288 2.364920 23 6 0 -5.754505 -0.909982 -1.108741 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618354 3.803194 -0.360767 26 6 0 5.141217 -0.601664 1.260314 27 6 0 4.020728 -0.122687 -0.829237 28 6 0 6.349485 -0.193888 0.713195 29 6 0 5.224556 0.287006 -1.387272 30 6 0 6.400546 0.255139 -0.618693 31 6 0 7.645241 0.676365 -1.187526 32 1 0 -1.536839 -2.021095 1.024850 33 1 0 -0.372160 1.022282 1.156660 34 1 0 -1.858023 0.424827 1.930454 35 1 0 -0.164093 -2.148544 -1.711273 36 1 0 -1.808307 -2.720578 -1.361889 37 1 0 -0.415543 -3.514107 -0.607306 38 1 0 -1.063161 1.220977 -1.357158 39 1 0 -2.850963 0.053139 -2.539708 40 1 0 -6.007480 -1.459892 0.969968 41 1 0 -5.254768 -0.328875 -3.113860 42 1 0 -3.515329 2.339369 2.288444 43 1 0 3.110587 -1.440105 3.194193 44 1 0 -2.621733 4.570509 -1.122377 45 1 0 5.125903 -0.950436 2.287104 46 1 0 3.111268 -0.098557 -1.417179 47 1 0 7.255685 -0.222346 1.308137 48 1 0 5.260989 0.632717 -2.414587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155847 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341816 8.758641 3.148669 4.811332 7 N 6.018289 4.794834 6.616814 2.802783 1.362572 8 N 7.243395 5.042359 6.479308 4.818100 2.198728 9 N 9.386002 12.874988 15.857351 9.576399 11.072184 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743452 2.977181 6.413306 2.421054 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156935 7.871387 3.049442 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043238 3.873627 6.163559 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191934 5.930262 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186613 5.226191 6.618743 25 C 7.161405 5.440124 6.709648 4.051578 2.100627 26 C 4.725931 8.745126 12.492623 6.597146 7.747086 27 C 4.998995 8.083581 11.133273 4.939236 6.687989 28 C 6.103597 10.021186 13.600219 7.517297 8.756986 29 C 6.319291 9.447552 12.357805 6.107435 7.831958 30 C 6.796327 10.344667 13.546348 7.313323 8.801707 31 C 8.224167 11.736630 14.809109 8.537928 10.034399 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344891 3.897640 7.469499 2.610948 2.077584 34 H 3.487531 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968682 6.971112 2.550513 5.230601 36 H 4.790284 3.922227 5.482396 3.124017 5.219258 37 H 3.804448 4.613881 7.099638 3.865379 5.975116 38 H 5.275193 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949260 3.499202 6.176041 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239671 6.764389 44 H 8.094938 6.444164 7.219883 4.649402 3.142203 45 H 4.455564 8.718779 12.727098 7.095832 7.998555 46 H 4.930760 7.468933 10.215307 4.011610 6.036861 47 H 6.801284 10.876514 14.591086 8.555696 9.661115 48 H 7.141969 9.924444 12.478931 6.256356 8.131101 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665150 12.640170 0.000000 10 C 3.245647 3.008962 4.534305 10.411755 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582167 2.447629 3.625978 10.435136 1.555464 13 C 4.696326 3.474429 4.466117 11.866994 1.542537 14 C 3.052187 5.431584 7.083462 10.149662 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541453 4.365621 4.754380 12.963484 2.585114 17 C 5.535152 3.762376 4.791740 12.274822 2.560604 18 C 1.384802 6.017534 7.778782 6.883408 4.472600 19 C 6.877093 5.295877 5.318002 14.268383 3.879526 20 C 6.872730 4.796069 5.347965 13.635436 3.858439 21 C 6.061140 2.209475 1.327229 12.248889 3.631556 22 C 2.320896 6.534289 8.002420 7.794420 4.859184 23 C 7.428452 5.449874 5.572521 14.550660 4.346590 24 C 2.463430 6.710960 8.602263 5.409236 5.576851 25 C 6.406554 1.327129 1.358841 11.685823 4.164370 26 C 3.757344 7.888700 9.665747 4.843277 6.869448 27 C 2.841775 6.503639 8.577249 4.845255 5.633400 28 C 4.894604 8.736345 10.578018 3.518502 7.967452 29 C 4.229947 7.503866 9.589674 3.519977 6.925607 30 C 5.091316 8.570605 10.549645 2.596134 7.999329 31 C 6.489158 9.695776 11.677539 1.164258 9.317561 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952237 2.746677 4.171377 9.455664 2.166980 34 H 4.068707 3.318942 3.932086 11.124100 2.198823 35 H 2.831679 5.336406 7.226793 9.373343 2.850324 36 H 4.089413 5.567806 7.052240 11.117661 2.786629 37 H 3.283028 6.432713 8.040158 10.195929 3.518752 38 H 3.798761 1.948931 4.087072 9.727229 1.947641 39 H 5.316843 3.602829 5.014782 11.583286 2.723637 40 H 7.603620 6.129836 5.873482 15.101979 4.740655 41 H 7.618914 5.369917 5.932650 14.054020 4.728495 42 H 6.414584 3.239055 2.154112 12.861909 4.036540 43 H 3.363978 7.402128 8.754222 7.763756 5.881604 44 H 7.111356 2.106056 2.153894 11.836951 5.001372 45 H 4.120197 8.306391 9.926061 5.643298 7.164073 46 H 2.461343 5.765472 7.925177 5.662558 4.851776 47 H 5.860462 9.683548 11.446760 3.500390 8.946413 48 H 4.857453 7.633338 9.780768 3.503115 7.247514 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591893 3.658370 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767476 4.825955 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636077 6.240938 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585695 7.083415 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728073 8.382729 6.642181 4.749245 27 C 5.240870 5.828131 7.095434 5.413768 4.134983 28 C 7.389635 7.851556 9.486564 7.721932 5.998566 29 C 6.605829 7.092773 8.365902 6.689909 5.523444 30 C 7.573392 8.018429 9.486859 7.750031 6.330100 31 C 8.950434 9.339390 10.787149 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803922 3.774675 39 H 3.784522 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636477 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656517 43 H 4.968401 5.521933 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022896 45 H 6.384520 6.910214 8.652345 6.947085 4.881248 46 H 4.587801 5.228145 6.250630 4.655721 3.726504 47 H 8.329163 8.754240 10.470197 8.695956 6.895315 48 H 7.066109 7.518117 8.611238 7.018659 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851452 4.586995 5.043040 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849329 1.474364 9.305396 9.220472 25 C 4.968105 4.412023 7.277514 5.652954 5.155875 26 C 9.166541 9.211355 2.517584 10.535609 10.578849 27 C 8.149303 7.629917 2.490562 9.457527 9.006040 28 C 10.362839 10.206872 3.789996 11.725430 11.588437 29 C 9.471362 8.799533 3.772762 10.763225 10.166381 30 C 10.507734 10.030179 4.287296 11.837059 11.409128 31 C 11.854678 11.249317 5.719157 13.170133 12.619369 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150496 4.513086 3.645930 5.486034 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598085 5.022783 36 H 3.379585 3.033850 5.371781 4.165157 3.876805 37 H 4.555275 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126464 4.436118 5.401259 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858908 4.972194 7.981657 6.443621 5.626586 45 H 9.291599 9.603520 2.749708 10.661815 10.944233 46 H 7.388317 6.671846 2.678978 8.652664 8.037133 47 H 11.293562 11.236295 4.664379 12.664410 12.616304 48 H 9.807851 8.878730 4.639598 11.046371 10.213940 21 22 23 24 25 21 C 0.000000 22 C 6.937164 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823499 2.545196 9.849464 0.000000 25 C 2.097995 7.725863 5.710424 7.944569 0.000000 26 C 8.875920 3.036609 11.154562 1.406973 9.068717 27 C 7.964720 3.786659 9.810868 1.406464 7.727187 28 C 9.900730 4.422827 12.261273 2.431890 9.876852 29 C 9.089851 4.971102 11.047630 2.432116 8.656127 30 C 10.004671 5.234983 12.220594 2.813104 9.695142 31 C 11.223663 6.643167 13.493550 4.244979 10.761133 32 H 4.988759 4.228143 4.855460 5.705233 6.083746 33 H 3.207798 3.877203 6.151043 4.659183 3.883484 34 H 2.656257 4.664659 5.118691 6.069855 4.152248 35 H 6.450333 4.888054 5.757585 4.935857 6.578028 36 H 6.207126 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630458 5.961327 5.385209 7.645657 38 H 3.705614 5.723550 5.158625 5.645205 3.174786 39 H 4.725278 7.342171 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014388 6.399774 41 H 5.823984 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005839 5.207020 8.215622 3.156844 43 H 7.684403 1.079839 9.868441 2.952489 8.541118 44 H 3.142669 8.543820 6.312704 8.506351 1.081126 45 H 9.044472 2.739169 11.398100 2.167361 9.464763 46 H 7.355881 4.052177 8.908169 2.149809 7.012007 47 H 10.756810 5.081670 13.250630 3.414228 10.792908 48 H 9.401373 5.912173 11.199387 3.414594 8.738086 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101230 7.540698 8.419296 33 H 5.748501 4.955018 6.845162 6.191563 7.043431 34 H 7.105782 6.517314 8.320320 7.822354 8.644704 35 H 6.274511 4.732315 7.219794 5.922366 7.075726 36 H 7.724094 6.403936 8.788613 7.649011 8.763133 37 H 6.545832 5.588513 7.650698 6.845986 7.788865 38 H 6.976209 5.284890 7.825313 6.356775 7.562082 39 H 8.873774 7.083555 9.761692 8.160686 9.451005 40 H 11.185451 10.275710 12.424302 11.608913 12.626333 41 H 11.282036 9.554938 12.219790 10.638451 11.933703 42 H 9.200137 8.519027 10.305987 9.700963 10.541349 43 H 2.926829 4.330350 4.266013 5.333066 5.313735 44 H 9.627668 8.138447 10.322381 8.943311 10.013872 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360238 3.261287 0.000000 34 H 10.004854 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280475 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103459 2.479984 4.867472 4.902671 1.773903 38 H 8.727064 4.050847 2.614621 3.474773 3.505338 39 H 10.601278 4.328445 4.554870 4.594173 3.571132 40 H 13.986249 4.506062 6.160590 4.657542 6.465947 41 H 13.081724 5.815112 6.625922 6.127891 5.585107 42 H 11.807044 4.952247 3.590985 2.557400 6.882579 43 H 6.651465 5.161605 4.726988 5.455465 5.940455 44 H 10.980863 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865255 5.949639 7.126974 6.738437 46 H 4.605449 5.591471 4.473835 6.014518 3.875168 47 H 2.681002 8.979099 7.730204 9.157826 8.238943 48 H 2.681835 8.067397 6.681162 8.342837 6.136903 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188714 4.731880 2.441005 0.000000 40 H 4.965877 6.162577 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383241 4.731129 43 H 6.825907 5.584485 6.724308 8.405205 9.385452 44 H 7.340230 8.396047 3.701842 4.740043 7.225436 45 H 8.033170 6.757044 7.503345 9.377401 11.222593 46 H 5.574968 4.975970 4.378427 6.068878 9.523826 47 H 9.773748 8.564599 8.853822 10.817862 13.325068 48 H 7.894790 7.258473 6.438872 8.133592 11.950423 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681639 0.000000 44 H 5.907863 4.172553 9.360542 0.000000 45 H 11.718152 9.246281 2.263644 10.106001 0.000000 46 H 8.539458 7.974141 4.802551 7.399621 4.301879 47 H 13.269395 11.114771 4.714019 11.244654 2.454478 48 H 10.582759 10.102224 6.354465 8.905803 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287458913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2237 2083. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3104 2011. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000530 -0.000002221 -0.000001627 2 9 0.000000338 -0.000002018 -0.000000488 3 9 -0.000000049 0.000000391 -0.000000078 4 8 -0.000000203 0.000001057 0.000000426 5 7 -0.000000143 -0.000000875 0.000002119 6 7 0.000000155 -0.000000035 -0.000001041 7 7 -0.000000445 0.000000113 0.000002874 8 7 -0.000000435 -0.000000998 0.000003905 9 7 -0.000000318 0.000002528 -0.000000048 10 6 -0.000000008 -0.000000058 0.000000085 11 6 0.000000211 -0.000000347 -0.000001225 12 6 -0.000000006 -0.000001046 0.000000986 13 6 -0.000000023 0.000000040 0.000000027 14 6 0.000000185 0.000000728 -0.000002106 15 6 0.000000228 -0.000000745 -0.000001216 16 6 0.000000164 -0.000000910 -0.000000277 17 6 -0.000000174 0.000001150 0.000000292 18 6 0.000000263 -0.000000650 -0.000001089 19 6 0.000000161 -0.000000835 -0.000000277 20 6 -0.000000199 0.000001288 0.000000229 21 6 -0.000000112 -0.000001704 0.000002893 22 6 0.000000435 -0.000001834 -0.000001461 23 6 -0.000000036 0.000000283 -0.000000038 24 6 0.000000108 0.000000021 -0.000000919 25 6 -0.000000470 -0.000000027 0.000003772 26 6 0.000000228 -0.000000513 -0.000001084 27 6 -0.000000083 0.000001227 -0.000000509 28 6 0.000000107 0.000000126 -0.000000872 29 6 -0.000000205 0.000001872 -0.000000277 30 6 -0.000000118 0.000001319 -0.000000446 31 6 -0.000000271 0.000001973 -0.000000213 32 1 0.000000365 -0.000001117 -0.000001550 33 1 -0.000000008 -0.000001100 0.000001045 34 1 0.000000177 -0.000001967 0.000000682 35 1 0.000000048 0.000001506 -0.000001828 36 1 0.000000159 0.000000992 -0.000002141 37 1 0.000000346 0.000000481 -0.000003020 38 1 -0.000000315 0.000001064 0.000001303 39 1 -0.000000326 0.000001920 0.000000474 40 1 0.000000282 -0.000001612 -0.000000506 41 1 -0.000000346 0.000002144 0.000000418 42 1 -0.000000035 -0.000002490 0.000002623 43 1 0.000000546 -0.000002498 -0.000001589 44 1 -0.000000708 0.000000685 0.000004501 45 1 0.000000380 -0.000001443 -0.000001381 46 1 -0.000000168 0.000001642 -0.000000379 47 1 0.000000166 -0.000000303 -0.000000994 48 1 -0.000000377 0.000002797 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004501 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000011 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= -1.64D-11 DEPred=-1.36D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00087 0.00240 0.00313 0.00468 0.00501 Eigenvalues --- 0.00731 0.00961 0.01295 0.01376 0.01473 Eigenvalues --- 0.01744 0.01783 0.01870 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02108 0.02117 0.02129 Eigenvalues --- 0.02134 0.02146 0.02162 0.02172 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02254 0.02387 Eigenvalues --- 0.02444 0.02495 0.02893 0.03772 0.04212 Eigenvalues --- 0.04754 0.04906 0.05373 0.05500 0.05517 Eigenvalues --- 0.05621 0.05838 0.05863 0.06510 0.07201 Eigenvalues --- 0.07996 0.08252 0.08284 0.09427 0.12476 Eigenvalues --- 0.14342 0.15353 0.15405 0.15980 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16008 Eigenvalues --- 0.16030 0.16079 0.16117 0.16196 0.17207 Eigenvalues --- 0.18074 0.18919 0.19664 0.20370 0.21956 Eigenvalues --- 0.22361 0.22708 0.22991 0.23911 0.23952 Eigenvalues --- 0.24070 0.24322 0.24848 0.24966 0.25000 Eigenvalues --- 0.25194 0.25414 0.25765 0.26045 0.26398 Eigenvalues --- 0.26879 0.27709 0.28476 0.29197 0.30574 Eigenvalues --- 0.31066 0.31669 0.32738 0.34274 0.34419 Eigenvalues --- 0.34544 0.34652 0.34696 0.34829 0.35101 Eigenvalues --- 0.35231 0.35433 0.35462 0.35502 0.35533 Eigenvalues --- 0.35616 0.35663 0.35721 0.35915 0.36082 Eigenvalues --- 0.36142 0.40759 0.41116 0.41285 0.41728 Eigenvalues --- 0.42048 0.42745 0.43915 0.44302 0.44999 Eigenvalues --- 0.45616 0.46137 0.46431 0.46845 0.47154 Eigenvalues --- 0.47184 0.48023 0.48412 0.49371 0.50530 Eigenvalues --- 0.51326 0.53168 0.53747 0.55138 0.59475 Eigenvalues --- 0.62409 0.63209 1.25547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-9.75979846D-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: 0.90204 0.09796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 -0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 -0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 -0.00000 -0.00000 2.50791 R13 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0.00000 -0.00000 -0.00000 -3.13999 D97 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D98 -0.00217 -0.00000 -0.00000 0.00000 0.00000 -0.00217 D99 -0.00168 0.00000 -0.00000 0.00000 0.00000 -0.00168 D100 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D101 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D102 0.00918 0.00000 0.00000 -0.00000 0.00000 0.00918 D103 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D104 -3.13313 0.00000 0.00000 -0.00000 0.00000 -3.13313 D105 3.13850 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D106 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00239 -0.00000 -0.00000 0.00000 -0.00000 -0.00239 D108 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14115 D109 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D111 3.13459 0.00000 -0.00000 0.00000 -0.00000 3.13459 D112 -0.00439 -0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D113 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D114 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.892732D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788634 2.573323 2 9 0 -3.574814 -1.117919 1.751760 3 9 0 -7.052548 -1.122862 -1.405405 4 8 0 -0.882030 0.262058 -1.288567 5 7 0 -2.111500 2.063636 0.702092 6 7 0 1.548881 -1.025124 0.243734 7 7 0 -1.791311 2.766977 -0.420134 8 7 0 -3.438892 3.816357 0.722280 9 7 0 8.657584 1.019062 -1.649281 10 6 0 -1.570866 -0.221842 -0.151415 11 6 0 -0.894437 -1.581161 0.257376 12 6 0 -1.432237 0.809483 1.004706 13 6 0 -3.057710 -0.467874 -0.480328 14 6 0 -0.816475 -2.551474 -0.935754 15 6 0 0.477237 -1.408288 0.870467 16 6 0 -3.986465 -0.899729 0.471614 17 6 0 -3.548646 -0.270456 -1.777058 18 6 0 2.662381 -0.996690 1.066525 19 6 0 -5.327288 -1.127108 0.195723 20 6 0 -4.886923 -0.485087 -2.106415 21 6 0 -3.094681 2.706119 1.362926 22 6 0 2.421633 -1.379288 2.364920 23 6 0 -5.754505 -0.909983 -1.108741 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618354 3.803194 -0.360768 26 6 0 5.141218 -0.601667 1.260313 27 6 0 4.020727 -0.122684 -0.829236 28 6 0 6.349486 -0.193891 0.713193 29 6 0 5.224555 0.287009 -1.387271 30 6 0 6.400545 0.255139 -0.618694 31 6 0 7.645241 0.676366 -1.187526 32 1 0 -1.536839 -2.021095 1.024851 33 1 0 -0.372160 1.022282 1.156661 34 1 0 -1.858023 0.424828 1.930454 35 1 0 -0.164093 -2.148544 -1.711272 36 1 0 -1.808307 -2.720578 -1.361887 37 1 0 -0.415543 -3.514107 -0.607305 38 1 0 -1.063160 1.220977 -1.357157 39 1 0 -2.850962 0.053138 -2.539708 40 1 0 -6.007480 -1.459892 0.969968 41 1 0 -5.254768 -0.328876 -3.113861 42 1 0 -3.515330 2.339370 2.288443 43 1 0 3.110588 -1.440104 3.194193 44 1 0 -2.621732 4.570509 -1.122378 45 1 0 5.125904 -0.950442 2.287102 46 1 0 3.111267 -0.098551 -1.417177 47 1 0 7.255686 -0.222351 1.308135 48 1 0 5.260987 0.632722 -2.414585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155847 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341816 8.758641 3.148669 4.811332 7 N 6.018289 4.794834 6.616814 2.802782 1.362571 8 N 7.243395 5.042359 6.479309 4.818100 2.198729 9 N 9.386002 12.874988 15.857351 9.576398 11.072184 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743453 2.977181 6.413306 2.421054 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156935 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043239 3.873627 6.163560 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191934 5.930262 23 C 7.533843 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186612 5.226191 6.618744 25 C 7.161405 5.440124 6.709648 4.051577 2.100627 26 C 4.725931 8.745127 12.492623 6.597146 7.747088 27 C 4.998995 8.083581 11.133272 4.939235 6.687987 28 C 6.103597 10.021186 13.600219 7.517297 8.756987 29 C 6.319291 9.447552 12.357804 6.107434 7.831956 30 C 6.796327 10.344667 13.546348 7.313323 8.801707 31 C 8.224166 11.736630 14.809108 8.537928 10.034399 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344891 3.897640 7.469499 2.610948 2.077584 34 H 3.487531 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968682 6.971112 2.550513 5.230601 36 H 4.790284 3.922227 5.482395 3.124017 5.219258 37 H 3.804447 4.613881 7.099638 3.865379 5.975116 38 H 5.275193 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961869 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949261 3.499203 6.176041 4.903519 2.136183 43 H 2.456763 6.846825 11.160030 6.239671 6.764389 44 H 8.094938 6.444164 7.219883 4.649401 3.142203 45 H 4.455564 8.718781 12.727099 7.095833 7.998558 46 H 4.930760 7.468932 10.215306 4.011608 6.036857 47 H 6.801284 10.876515 14.591086 8.555697 9.661118 48 H 7.141969 9.924443 12.478930 6.256355 8.131098 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665149 12.640170 0.000000 10 C 3.245647 3.008961 4.534304 10.411755 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435136 1.555464 13 C 4.696326 3.474429 4.466117 11.866994 1.542537 14 C 3.052187 5.431584 7.083461 10.149662 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541453 4.365622 4.754381 12.963484 2.585114 17 C 5.535152 3.762376 4.791740 12.274821 2.560604 18 C 1.384802 6.017534 7.778782 6.883408 4.472600 19 C 6.877093 5.295877 5.318002 14.268382 3.879525 20 C 6.872729 4.796069 5.347965 13.635435 3.858439 21 C 6.061141 2.209474 1.327229 12.248888 3.631556 22 C 2.320896 6.534289 8.002421 7.794419 4.859184 23 C 7.428452 5.449874 5.572521 14.550660 4.346590 24 C 2.463430 6.710960 8.602263 5.409236 5.576851 25 C 6.406553 1.327129 1.358841 11.685822 4.164370 26 C 3.757344 7.888702 9.665749 4.843276 6.869448 27 C 2.841775 6.503637 8.577247 4.845255 5.633399 28 C 4.894604 8.736346 10.578020 3.518502 7.967453 29 C 4.229947 7.503863 9.589672 3.519977 6.925606 30 C 5.091316 8.570605 10.549645 2.596134 7.999329 31 C 6.489158 9.695775 11.677538 1.164258 9.317560 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952237 2.746676 4.171377 9.455665 2.166980 34 H 4.068707 3.318942 3.932086 11.124100 2.198823 35 H 2.831678 5.336406 7.226793 9.373343 2.850324 36 H 4.089413 5.567805 7.052240 11.117661 2.786629 37 H 3.283027 6.432713 8.040158 10.195929 3.518752 38 H 3.798761 1.948931 4.087072 9.727228 1.947641 39 H 5.316843 3.602829 5.014782 11.583285 2.723637 40 H 7.603620 6.129836 5.873483 15.101979 4.740655 41 H 7.618913 5.369917 5.932650 14.054019 4.728495 42 H 6.414584 3.239055 2.154112 12.861909 4.036540 43 H 3.363977 7.402128 8.754223 7.763756 5.881604 44 H 7.111356 2.106056 2.153894 11.836950 5.001372 45 H 4.120197 8.306395 9.926065 5.643298 7.164074 46 H 2.461343 5.765467 7.925173 5.662558 4.851775 47 H 5.860462 9.683551 11.446763 3.500390 8.946413 48 H 4.857453 7.633334 9.780764 3.503115 7.247513 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591893 3.658370 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304522 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670584 6.173851 5.470782 22 C 3.934312 4.636077 6.240939 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206588 6.557453 24 C 4.960798 5.585695 7.083415 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728075 8.382730 6.642180 4.749245 27 C 5.240870 5.828130 7.095433 5.413768 4.134983 28 C 7.389635 7.851557 9.486564 7.721931 5.998566 29 C 6.605829 7.092772 8.365902 6.689910 5.523444 30 C 7.573392 8.018429 9.486859 7.750031 6.330100 31 C 8.950433 9.339390 10.787149 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803922 3.774675 39 H 3.784522 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420566 7.063701 42 H 5.134675 2.885795 3.969400 6.449777 5.656518 43 H 4.968401 5.521934 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022895 45 H 6.384520 6.910216 8.652346 6.947083 4.881248 46 H 4.587801 5.228142 6.250629 4.655722 3.726504 47 H 8.329163 8.754243 10.470197 8.695955 6.895315 48 H 7.066109 7.518115 8.611236 7.018661 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851453 4.586995 5.043040 22 C 6.699127 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849328 1.474364 9.305396 9.220472 25 C 4.968106 4.412023 7.277514 5.652954 5.155875 26 C 9.166541 9.211355 2.517584 10.535609 10.578849 27 C 8.149303 7.629916 2.490562 9.457526 9.006039 28 C 10.362840 10.206872 3.789996 11.725431 11.588437 29 C 9.471361 8.799532 3.772762 10.763224 10.166380 30 C 10.507734 10.030178 4.287296 11.837059 11.409127 31 C 11.854678 11.249317 5.719157 13.170133 12.619368 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150495 4.513086 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598084 5.022783 36 H 3.379585 3.033850 5.371781 4.165156 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743608 4.831211 7.126464 4.436118 5.401259 43 H 7.620538 8.392068 2.219116 8.960276 9.642026 44 H 5.858909 4.972194 7.981657 6.443622 5.626586 45 H 9.291600 9.603520 2.749708 10.661815 10.944233 46 H 7.388316 6.671844 2.678978 8.652663 8.037132 47 H 11.293563 11.236295 4.664379 12.664410 12.616304 48 H 9.807850 8.878729 4.639598 11.046370 10.213939 21 22 23 24 25 21 C 0.000000 22 C 6.937165 0.000000 23 C 5.124451 8.895830 0.000000 24 C 7.823499 2.545196 9.849464 0.000000 25 C 2.097995 7.725863 5.710424 7.944569 0.000000 26 C 8.875923 3.036609 11.154562 1.406973 9.068719 27 C 7.964718 3.786659 9.810868 1.406464 7.727185 28 C 9.900732 4.422827 12.261273 2.431890 9.876853 29 C 9.089849 4.971102 11.047630 2.432116 8.656124 30 C 10.004670 5.234983 12.220593 2.813104 9.695141 31 C 11.223663 6.643167 13.493550 4.244979 10.761132 32 H 4.988759 4.228144 4.855460 5.705233 6.083746 33 H 3.207798 3.877203 6.151043 4.659183 3.883484 34 H 2.656257 4.664660 5.118691 6.069855 4.152248 35 H 6.450333 4.888054 5.757585 4.935857 6.578028 36 H 6.207125 5.794872 4.349117 6.428273 6.649664 37 H 7.053425 4.630458 5.961327 5.385209 7.645656 38 H 3.705614 5.723550 5.158625 5.645205 3.174786 39 H 4.725278 7.342171 3.377251 7.482247 4.343363 40 H 5.098477 8.544140 2.165047 10.014388 6.399774 41 H 5.823984 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005840 5.207020 8.215623 3.156844 43 H 7.684404 1.079839 9.868442 2.952489 8.541118 44 H 3.142669 8.543820 6.312705 8.506351 1.081126 45 H 9.044476 2.739169 11.398100 2.167361 9.464766 46 H 7.355877 4.052177 8.908168 2.149809 7.012002 47 H 10.756813 5.081670 13.250630 3.414228 10.792911 48 H 9.401369 5.912173 11.199386 3.414594 8.738082 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101229 7.540698 8.419296 33 H 5.748503 4.955017 6.845164 6.191561 7.043432 34 H 7.105784 6.517313 8.320321 7.822353 8.644704 35 H 6.274510 4.732316 7.219793 5.922366 7.075726 36 H 7.724094 6.403937 8.788612 7.649012 8.763133 37 H 6.545831 5.588515 7.650697 6.845987 7.788865 38 H 6.976209 5.284888 7.825313 6.356773 7.562081 39 H 8.873774 7.083554 9.761692 8.160685 9.451005 40 H 11.185451 10.275709 12.424303 11.608912 12.626332 41 H 11.282036 9.554937 12.219790 10.638450 11.933702 42 H 9.200140 8.519025 10.305989 9.700961 10.541349 43 H 2.926829 4.330350 4.266013 5.333066 5.313735 44 H 9.627670 8.138444 10.322383 8.943308 10.013871 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360238 3.261287 0.000000 34 H 10.004854 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280475 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103458 2.479984 4.867472 4.902671 1.773903 38 H 8.727063 4.050848 2.614621 3.474773 3.505338 39 H 10.601277 4.328445 4.554870 4.594173 3.571131 40 H 13.986249 4.506062 6.160590 4.657542 6.465946 41 H 13.081723 5.815112 6.625922 6.127891 5.585107 42 H 11.807044 4.952247 3.590985 2.557400 6.882579 43 H 6.651465 5.161605 4.726988 5.455465 5.940455 44 H 10.980862 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865254 5.949642 7.126977 6.738435 46 H 4.605449 5.591472 4.473832 6.014516 3.875170 47 H 2.681002 8.979099 7.730207 9.157829 8.238942 48 H 2.681835 8.067398 6.681160 8.342835 6.136904 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731880 2.441005 0.000000 40 H 4.965877 6.162577 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383241 4.731129 43 H 6.825907 5.584485 6.724308 8.405205 9.385453 44 H 7.340230 8.396046 3.701842 4.740043 7.225437 45 H 8.033168 6.757041 7.503346 9.377401 11.222594 46 H 5.574970 4.975972 4.378424 6.068876 9.523825 47 H 9.773747 8.564597 8.853823 10.817861 13.325068 48 H 7.894791 7.258475 6.438870 8.133591 11.950422 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681640 0.000000 44 H 5.907863 4.172553 9.360542 0.000000 45 H 11.718152 9.246285 2.263644 10.106004 0.000000 46 H 8.539456 7.974137 4.802551 7.399616 4.301879 47 H 13.269395 11.114774 4.714020 11.244657 2.454478 48 H 10.582758 10.102221 6.354465 8.905798 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287574087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2445. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1457 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2445. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3464 3189. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 1 cycles NFock= 1 Conv=0.86D-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 0.000000470 -0.000002255 -0.000001557 2 9 0.000000350 -0.000002023 -0.000000474 3 9 0.000000005 0.000000405 -0.000000062 4 8 -0.000000176 0.000000989 0.000000408 5 7 -0.000000211 -0.000001015 0.000002348 6 7 0.000000152 -0.000000053 -0.000000964 7 7 -0.000000276 0.000000261 0.000002518 8 7 -0.000000210 -0.000001279 0.000003897 9 7 -0.000000383 0.000002494 -0.000000014 10 6 0.000000050 -0.000000084 0.000000038 11 6 0.000000216 -0.000000365 -0.000001236 12 6 0.000000060 -0.000001189 0.000000963 13 6 0.000000047 0.000000070 0.000000073 14 6 0.000000197 0.000000734 -0.000002113 15 6 0.000000384 -0.000000694 -0.000001299 16 6 0.000000062 -0.000000949 -0.000000179 17 6 -0.000000255 0.000001161 0.000000162 18 6 0.000000139 -0.000000622 -0.000001255 19 6 0.000000139 -0.000000824 -0.000000337 20 6 -0.000000247 0.000001273 0.000000265 21 6 -0.000000377 -0.000001317 0.000002866 22 6 0.000000465 -0.000001838 -0.000001426 23 6 -0.000000027 0.000000284 -0.000000039 24 6 0.000000125 0.000000017 -0.000000873 25 6 -0.000000701 0.000000073 0.000003978 26 6 0.000000197 -0.000000464 -0.000001051 27 6 -0.000000112 0.000001165 -0.000000532 28 6 0.000000080 0.000000159 -0.000000793 29 6 -0.000000227 0.000001818 -0.000000329 30 6 -0.000000151 0.000001311 -0.000000443 31 6 -0.000000093 0.000002041 -0.000000298 32 1 0.000000338 -0.000001122 -0.000001532 33 1 0.000000043 -0.000001077 0.000001045 34 1 0.000000149 -0.000001978 0.000000713 35 1 0.000000044 0.000001508 -0.000001817 36 1 0.000000147 0.000000991 -0.000002143 37 1 0.000000341 0.000000488 -0.000003018 38 1 -0.000000346 0.000001115 0.000001326 39 1 -0.000000300 0.000001929 0.000000466 40 1 0.000000297 -0.000001608 -0.000000509 41 1 -0.000000335 0.000002147 0.000000427 42 1 0.000000015 -0.000002510 0.000002579 43 1 0.000000562 -0.000002503 -0.000001559 44 1 -0.000000677 0.000000635 0.000004511 45 1 0.000000373 -0.000001404 -0.000001375 46 1 -0.000000160 0.000001606 -0.000000385 47 1 0.000000181 -0.000000267 -0.000000973 48 1 -0.000000366 0.000002767 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004511 RMS 0.000001237 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 0.000000070 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 Trust test= 0.00D+00 RLast= 5.90D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00239 0.00326 0.00398 0.00497 Eigenvalues --- 0.00749 0.00961 0.01294 0.01390 0.01471 Eigenvalues --- 0.01744 0.01798 0.01879 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02111 0.02117 0.02129 Eigenvalues --- 0.02136 0.02145 0.02162 0.02176 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02255 0.02387 Eigenvalues --- 0.02444 0.02482 0.02893 0.03774 0.04307 Eigenvalues --- 0.04772 0.04927 0.05386 0.05486 0.05517 Eigenvalues --- 0.05620 0.05809 0.05860 0.06516 0.07204 Eigenvalues --- 0.07969 0.08253 0.08362 0.09424 0.12505 Eigenvalues --- 0.14341 0.15347 0.15389 0.15980 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16020 0.16075 0.16117 0.16187 0.17211 Eigenvalues --- 0.18083 0.18887 0.19578 0.20142 0.21960 Eigenvalues --- 0.22363 0.22705 0.23109 0.23897 0.24004 Eigenvalues --- 0.24097 0.24320 0.24818 0.24947 0.25000 Eigenvalues --- 0.25189 0.25408 0.25762 0.26038 0.26418 Eigenvalues --- 0.26891 0.27685 0.28497 0.29199 0.30638 Eigenvalues --- 0.31027 0.31671 0.32561 0.34255 0.34416 Eigenvalues --- 0.34544 0.34646 0.34705 0.34822 0.35096 Eigenvalues --- 0.35256 0.35433 0.35461 0.35522 0.35533 Eigenvalues --- 0.35617 0.35665 0.35719 0.35916 0.36076 Eigenvalues --- 0.36114 0.40795 0.41205 0.41338 0.41728 Eigenvalues --- 0.42090 0.42755 0.43901 0.44245 0.44955 Eigenvalues --- 0.45623 0.46144 0.46396 0.46823 0.47149 Eigenvalues --- 0.47166 0.48079 0.48708 0.49420 0.50857 Eigenvalues --- 0.51329 0.53186 0.53815 0.55155 0.59349 Eigenvalues --- 0.62344 0.63300 1.25644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.17183480D-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: 0.04799 0.95201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 -0.00000 0.00000 -0.00000 2.57436 R4 2.54815 -0.00000 -0.00000 0.00000 0.00000 2.54815 R5 2.67366 -0.00000 -0.00000 0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 0.00000 0.00000 2.45521 R11 2.61690 -0.00000 -0.00000 0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 -0.00000 -0.00000 0.00000 0.00000 2.50810 R14 2.56784 -0.00000 -0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 0.00000 -0.00000 2.20013 R16 2.97139 0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 -0.00000 -0.00000 0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 0.00000 0.00000 -0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R28 2.06602 -0.00000 -0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 -0.00000 0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 0.00000 0.00000 -0.00000 0.00000 2.59806 R33 2.78614 -0.00000 0.00000 -0.00000 0.00000 2.78614 R34 2.62616 -0.00000 0.00000 -0.00000 0.00000 2.62616 R35 2.04655 -0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 -0.00000 -0.00000 0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04233 -0.00000 -0.00000 0.00000 0.00000 2.04233 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 0.00000 -0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 -0.00000 -0.00000 0.00000 0.00000 2.04303 R43 2.62225 0.00000 0.00000 -0.00000 0.00000 2.62225 R44 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62424 0.00000 0.00000 -0.00000 0.00000 2.62424 R46 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R47 2.65784 0.00000 0.00000 -0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 -0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 -0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 -0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 -0.00000 0.00000 2.70585 A1 1.55710 -0.00000 -0.00000 0.00000 0.00000 1.55710 A2 1.87702 -0.00000 -0.00000 0.00000 -0.00000 1.87702 A3 2.10072 0.00000 -0.00000 0.00000 0.00000 2.10072 A4 1.90627 -0.00000 0.00000 0.00000 0.00000 1.90627 A5 2.27600 -0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 -0.00000 -0.00000 0.00000 0.00000 1.96348 A7 1.79236 -0.00000 -0.00000 0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 -0.00000 0.00000 1.79263 A9 1.87044 0.00000 0.00000 -0.00000 0.00000 1.87044 A10 1.90416 0.00000 -0.00000 0.00000 -0.00000 1.90416 A11 1.93099 -0.00000 -0.00000 0.00000 0.00000 1.93099 A12 1.91943 -0.00000 -0.00000 0.00000 -0.00000 1.91943 A13 1.90944 0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 0.00000 -0.00000 0.00000 -0.00000 1.92852 A15 1.94452 0.00000 0.00000 -0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 0.00000 0.00000 1.97877 A17 1.85209 -0.00000 -0.00000 0.00000 -0.00000 1.85209 A18 1.91794 0.00000 0.00000 -0.00000 0.00000 1.91794 A19 1.89665 -0.00000 0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 0.00000 -0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 -0.00000 0.00000 1.95469 A22 1.88973 -0.00000 -0.00000 0.00000 -0.00000 1.88973 A23 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 -0.00000 -0.00000 0.00000 0.00000 1.94201 A26 1.90720 0.00000 0.00000 -0.00000 0.00000 1.90720 A27 2.14637 0.00000 -0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 -0.00000 -0.00000 0.00000 0.00000 2.10926 A29 2.02754 -0.00000 0.00000 -0.00000 0.00000 2.02754 A30 1.92673 -0.00000 -0.00000 0.00000 0.00000 1.92673 A31 1.93237 -0.00000 -0.00000 0.00000 -0.00000 1.93237 A32 1.91837 0.00000 -0.00000 0.00000 0.00000 1.91837 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 0.00000 0.00000 -0.00000 0.00000 1.89607 A35 1.88996 0.00000 0.00000 -0.00000 0.00000 1.88996 A36 1.97861 0.00000 0.00000 -0.00000 0.00000 1.97861 A37 2.10678 -0.00000 -0.00000 0.00000 -0.00000 2.10678 A38 2.19722 0.00000 0.00000 -0.00000 0.00000 2.19722 A39 2.08116 0.00000 0.00000 -0.00000 -0.00000 2.08116 A40 2.04043 0.00000 0.00000 -0.00000 0.00000 2.04043 A41 2.16160 -0.00000 -0.00000 0.00000 0.00000 2.16160 A42 2.13325 -0.00000 -0.00000 0.00000 -0.00000 2.13325 A43 2.05812 -0.00000 -0.00000 0.00000 0.00000 2.05812 A44 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A45 1.99830 0.00000 -0.00000 -0.00000 -0.00000 1.99830 A46 2.07621 0.00000 0.00000 -0.00000 0.00000 2.07621 A47 2.20867 -0.00000 -0.00000 0.00000 0.00000 2.20867 A48 2.04661 0.00000 0.00000 -0.00000 -0.00000 2.04661 A49 2.11190 -0.00000 -0.00000 0.00000 0.00000 2.11190 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A52 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A53 2.09422 0.00000 0.00000 -0.00000 0.00000 2.09422 A54 1.92977 0.00000 -0.00000 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-3.14025 D115 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D121 0.00105 0.00000 -0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 -0.00000 0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.073228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788634 2.573323 2 9 0 -3.574814 -1.117920 1.751760 3 9 0 -7.052548 -1.122862 -1.405404 4 8 0 -0.882030 0.262058 -1.288567 5 7 0 -2.111500 2.063636 0.702093 6 7 0 1.548881 -1.025124 0.243734 7 7 0 -1.791311 2.766978 -0.420133 8 7 0 -3.438892 3.816357 0.722281 9 7 0 8.657584 1.019061 -1.649280 10 6 0 -1.570866 -0.221842 -0.151415 11 6 0 -0.894437 -1.581161 0.257375 12 6 0 -1.432237 0.809483 1.004706 13 6 0 -3.057710 -0.467874 -0.480329 14 6 0 -0.816474 -2.551474 -0.935755 15 6 0 0.477237 -1.408288 0.870466 16 6 0 -3.986465 -0.899729 0.471614 17 6 0 -3.548647 -0.270455 -1.777058 18 6 0 2.662381 -0.996690 1.066525 19 6 0 -5.327288 -1.127108 0.195723 20 6 0 -4.886923 -0.485087 -2.106415 21 6 0 -3.094681 2.706119 1.362927 22 6 0 2.421633 -1.379288 2.364920 23 6 0 -5.754505 -0.909982 -1.108741 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618354 3.803194 -0.360767 26 6 0 5.141217 -0.601664 1.260314 27 6 0 4.020728 -0.122687 -0.829237 28 6 0 6.349485 -0.193888 0.713194 29 6 0 5.224556 0.287006 -1.387272 30 6 0 6.400546 0.255139 -0.618694 31 6 0 7.645241 0.676365 -1.187526 32 1 0 -1.536839 -2.021095 1.024850 33 1 0 -0.372160 1.022282 1.156661 34 1 0 -1.858023 0.424827 1.930454 35 1 0 -0.164093 -2.148544 -1.711273 36 1 0 -1.808307 -2.720578 -1.361889 37 1 0 -0.415543 -3.514107 -0.607306 38 1 0 -1.063161 1.220978 -1.357157 39 1 0 -2.850962 0.053139 -2.539708 40 1 0 -6.007480 -1.459892 0.969968 41 1 0 -5.254768 -0.328875 -3.113860 42 1 0 -3.515330 2.339370 2.288444 43 1 0 3.110587 -1.440105 3.194193 44 1 0 -2.621733 4.570509 -1.122377 45 1 0 5.125903 -0.950436 2.287104 46 1 0 3.111268 -0.098557 -1.417179 47 1 0 7.255685 -0.222346 1.308137 48 1 0 5.260989 0.632717 -2.414587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155847 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341816 8.758641 3.148669 4.811332 7 N 6.018288 4.794834 6.616814 2.802782 1.362571 8 N 7.243395 5.042359 6.479309 4.818100 2.198728 9 N 9.386002 12.874988 15.857351 9.576399 11.072184 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743452 2.977181 6.413306 2.421054 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156935 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043238 3.873627 6.163560 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191934 5.930262 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186613 5.226191 6.618744 25 C 7.161405 5.440124 6.709648 4.051577 2.100627 26 C 4.725931 8.745127 12.492623 6.597146 7.747086 27 C 4.998995 8.083581 11.133273 4.939236 6.687989 28 C 6.103597 10.021186 13.600219 7.517297 8.756986 29 C 6.319291 9.447552 12.357805 6.107435 7.831958 30 C 6.796327 10.344667 13.546348 7.313323 8.801708 31 C 8.224167 11.736630 14.809109 8.537928 10.034400 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344891 3.897640 7.469499 2.610948 2.077584 34 H 3.487531 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968682 6.971112 2.550513 5.230601 36 H 4.790284 3.922227 5.482395 3.124017 5.219258 37 H 3.804448 4.613881 7.099638 3.865379 5.975116 38 H 5.275193 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949260 3.499203 6.176041 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239671 6.764389 44 H 8.094938 6.444164 7.219883 4.649401 3.142203 45 H 4.455564 8.718779 12.727098 7.095832 7.998556 46 H 4.930760 7.468933 10.215307 4.011610 6.036861 47 H 6.801284 10.876514 14.591086 8.555696 9.661116 48 H 7.141969 9.924444 12.478931 6.256356 8.131102 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665151 12.640171 0.000000 10 C 3.245647 3.008961 4.534305 10.411755 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435136 1.555464 13 C 4.696326 3.474429 4.466117 11.866994 1.542537 14 C 3.052187 5.431584 7.083461 10.149662 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541453 4.365621 4.754381 12.963484 2.585114 17 C 5.535152 3.762376 4.791740 12.274822 2.560604 18 C 1.384802 6.017534 7.778782 6.883408 4.472600 19 C 6.877093 5.295877 5.318002 14.268383 3.879525 20 C 6.872729 4.796069 5.347965 13.635436 3.858439 21 C 6.061141 2.209474 1.327229 12.248889 3.631556 22 C 2.320896 6.534289 8.002421 7.794420 4.859184 23 C 7.428452 5.449874 5.572521 14.550660 4.346590 24 C 2.463430 6.710961 8.602263 5.409236 5.576851 25 C 6.406554 1.327129 1.358841 11.685823 4.164370 26 C 3.757344 7.888701 9.665747 4.843276 6.869448 27 C 2.841775 6.503640 8.577250 4.845255 5.633400 28 C 4.894604 8.736345 10.578019 3.518502 7.967453 29 C 4.229947 7.503866 9.589675 3.519977 6.925607 30 C 5.091316 8.570606 10.549646 2.596134 7.999329 31 C 6.489158 9.695776 11.677539 1.164258 9.317561 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952237 2.746676 4.171377 9.455665 2.166980 34 H 4.068707 3.318942 3.932086 11.124101 2.198823 35 H 2.831678 5.336406 7.226793 9.373343 2.850324 36 H 4.089413 5.567805 7.052240 11.117660 2.786629 37 H 3.283027 6.432713 8.040158 10.195929 3.518752 38 H 3.798761 1.948931 4.087072 9.727229 1.947641 39 H 5.316843 3.602829 5.014782 11.583286 2.723637 40 H 7.603620 6.129836 5.873482 15.101979 4.740655 41 H 7.618913 5.369917 5.932650 14.054020 4.728495 42 H 6.414584 3.239055 2.154112 12.861910 4.036540 43 H 3.363977 7.402128 8.754223 7.763756 5.881604 44 H 7.111356 2.106056 2.153894 11.836951 5.001372 45 H 4.120197 8.306392 9.926062 5.643298 7.164073 46 H 2.461343 5.765472 7.925177 5.662558 4.851777 47 H 5.860462 9.683549 11.446761 3.500390 8.946413 48 H 4.857453 7.633338 9.780769 3.503115 7.247514 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591893 3.658370 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670584 6.173851 5.470782 22 C 3.934312 4.636077 6.240938 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585695 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728074 8.382730 6.642181 4.749245 27 C 5.240870 5.828132 7.095434 5.413767 4.134983 28 C 7.389635 7.851556 9.486564 7.721931 5.998566 29 C 6.605829 7.092773 8.365902 6.689909 5.523444 30 C 7.573392 8.018429 9.486859 7.750031 6.330100 31 C 8.950434 9.339391 10.787149 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803922 3.774675 39 H 3.784522 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420566 7.063701 42 H 5.134675 2.885795 3.969400 6.449777 5.656518 43 H 4.968401 5.521934 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022895 45 H 6.384520 6.910214 8.652345 6.947085 4.881248 46 H 4.587801 5.228145 6.250630 4.655720 3.726504 47 H 8.329163 8.754241 10.470197 8.695956 6.895315 48 H 7.066109 7.518117 8.611238 7.018659 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851453 4.586995 5.043040 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849329 1.474364 9.305396 9.220472 25 C 4.968106 4.412023 7.277514 5.652954 5.155875 26 C 9.166541 9.211355 2.517584 10.535609 10.578849 27 C 8.149303 7.629917 2.490562 9.457527 9.006040 28 C 10.362839 10.206872 3.789996 11.725430 11.588437 29 C 9.471362 8.799533 3.772762 10.763225 10.166381 30 C 10.507734 10.030179 4.287296 11.837059 11.409128 31 C 11.854678 11.249317 5.719157 13.170133 12.619368 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150495 4.513086 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598085 5.022783 36 H 3.379585 3.033850 5.371781 4.165156 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743608 4.831211 7.126464 4.436118 5.401260 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858908 4.972194 7.981658 6.443622 5.626586 45 H 9.291599 9.603520 2.749708 10.661815 10.944233 46 H 7.388317 6.671846 2.678978 8.652664 8.037133 47 H 11.293562 11.236295 4.664379 12.664410 12.616304 48 H 9.807851 8.878730 4.639598 11.046371 10.213940 21 22 23 24 25 21 C 0.000000 22 C 6.937164 0.000000 23 C 5.124451 8.895830 0.000000 24 C 7.823499 2.545196 9.849464 0.000000 25 C 2.097995 7.725863 5.710424 7.944570 0.000000 26 C 8.875921 3.036609 11.154562 1.406973 9.068718 27 C 7.964720 3.786659 9.810868 1.406464 7.727188 28 C 9.900730 4.422827 12.261273 2.431890 9.876853 29 C 9.089851 4.971102 11.047630 2.432116 8.656127 30 C 10.004671 5.234983 12.220594 2.813104 9.695142 31 C 11.223664 6.643167 13.493550 4.244979 10.761133 32 H 4.988759 4.228143 4.855460 5.705233 6.083746 33 H 3.207798 3.877203 6.151043 4.659183 3.883484 34 H 2.656257 4.664659 5.118691 6.069855 4.152248 35 H 6.450333 4.888054 5.757585 4.935857 6.578028 36 H 6.207126 5.794872 4.349117 6.428273 6.649664 37 H 7.053425 4.630458 5.961327 5.385209 7.645656 38 H 3.705614 5.723550 5.158625 5.645205 3.174786 39 H 4.725278 7.342171 3.377251 7.482247 4.343363 40 H 5.098477 8.544140 2.165047 10.014388 6.399774 41 H 5.823984 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005839 5.207021 8.215623 3.156844 43 H 7.684403 1.079839 9.868441 2.952489 8.541118 44 H 3.142669 8.543820 6.312704 8.506352 1.081126 45 H 9.044473 2.739169 11.398100 2.167361 9.464763 46 H 7.355881 4.052177 8.908169 2.149809 7.012007 47 H 10.756811 5.081670 13.250630 3.414228 10.792909 48 H 9.401373 5.912173 11.199387 3.414594 8.738087 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101230 7.540697 8.419296 33 H 5.748502 4.955019 6.845163 6.191563 7.043432 34 H 7.105782 6.517314 8.320320 7.822354 8.644704 35 H 6.274510 4.732315 7.219794 5.922366 7.075726 36 H 7.724094 6.403936 8.788612 7.649011 8.763132 37 H 6.545832 5.588513 7.650698 6.845986 7.788864 38 H 6.976209 5.284890 7.825313 6.356775 7.562082 39 H 8.873774 7.083555 9.761692 8.160686 9.451005 40 H 11.185451 10.275710 12.424302 11.608913 12.626333 41 H 11.282036 9.554938 12.219790 10.638451 11.933703 42 H 9.200138 8.519027 10.305988 9.700963 10.541350 43 H 2.926829 4.330350 4.266013 5.333066 5.313735 44 H 9.627668 8.138447 10.322382 8.943311 10.013872 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360239 3.261287 0.000000 34 H 10.004854 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280475 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103458 2.479984 4.867472 4.902671 1.773903 38 H 8.727064 4.050848 2.614621 3.474773 3.505338 39 H 10.601278 4.328445 4.554870 4.594173 3.571132 40 H 13.986249 4.506062 6.160590 4.657542 6.465946 41 H 13.081724 5.815112 6.625922 6.127891 5.585107 42 H 11.807044 4.952247 3.590984 2.557400 6.882579 43 H 6.651465 5.161605 4.726988 5.455465 5.940455 44 H 10.980864 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865255 5.949640 7.126975 6.738437 46 H 4.605449 5.591471 4.473835 6.014518 3.875168 47 H 2.681002 8.979099 7.730205 9.157827 8.238943 48 H 2.681835 8.067397 6.681163 8.342837 6.136902 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188714 4.731880 2.441005 0.000000 40 H 4.965877 6.162577 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383241 4.731129 43 H 6.825907 5.584485 6.724308 8.405205 9.385453 44 H 7.340230 8.396046 3.701842 4.740043 7.225436 45 H 8.033170 6.757044 7.503345 9.377401 11.222594 46 H 5.574968 4.975970 4.378427 6.068877 9.523826 47 H 9.773748 8.564599 8.853823 10.817861 13.325068 48 H 7.894790 7.258473 6.438872 8.133592 11.950423 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681639 0.000000 44 H 5.907863 4.172553 9.360542 0.000000 45 H 11.718152 9.246282 2.263644 10.106001 0.000000 46 H 8.539457 7.974141 4.802551 7.399621 4.301879 47 H 13.269395 11.114772 4.714020 11.244655 2.454478 48 H 10.582759 10.102224 6.354465 8.905803 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287463989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1684. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2440 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1684. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1456 731. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 1 cycles NFock= 1 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 0.000000579 -0.000002196 -0.000001691 2 9 0.000000322 -0.000002010 -0.000000510 3 9 -0.000000108 0.000000382 -0.000000093 4 8 -0.000000235 0.000001102 0.000000444 5 7 -0.000000137 -0.000000681 0.000001918 6 7 0.000000116 -0.000000020 -0.000001118 7 7 -0.000000571 -0.000000020 0.000003167 8 7 -0.000000643 -0.000000792 0.000003973 9 7 -0.000000283 0.000002554 -0.000000069 10 6 -0.000000070 -0.000000047 0.000000120 11 6 0.000000213 -0.000000322 -0.000001222 12 6 -0.000000071 -0.000000930 0.000001001 13 6 -0.000000086 0.000000018 -0.000000032 14 6 0.000000181 0.000000718 -0.000002109 15 6 0.000000139 -0.000000797 -0.000001146 16 6 0.000000275 -0.000000878 -0.000000336 17 6 -0.000000096 0.000001138 0.000000415 18 6 0.000000355 -0.000000670 -0.000000965 19 6 0.000000173 -0.000000843 -0.000000216 20 6 -0.000000156 0.000001300 0.000000194 21 6 0.000000115 -0.000002063 0.000002943 22 6 0.000000403 -0.000001846 -0.000001451 23 6 -0.000000034 0.000000285 -0.000000046 24 6 0.000000113 0.000000026 -0.000000941 25 6 -0.000000236 -0.000000128 0.000003560 26 6 0.000000256 -0.000000557 -0.000001084 27 6 -0.000000073 0.000001277 -0.000000520 28 6 0.000000117 0.000000110 -0.000000943 29 6 -0.000000154 0.000001913 -0.000000232 30 6 -0.000000065 0.000001341 -0.000000476 31 6 -0.000000417 0.000001915 -0.000000143 32 1 0.000000386 -0.000001112 -0.000001562 33 1 -0.000000039 -0.000001119 0.000001047 34 1 0.000000203 -0.000001963 0.000000654 35 1 0.000000046 0.000001501 -0.000001829 36 1 0.000000172 0.000000993 -0.000002135 37 1 0.000000347 0.000000480 -0.000003022 38 1 -0.000000291 0.000001026 0.000001287 39 1 -0.000000350 0.000001911 0.000000481 40 1 0.000000267 -0.000001614 -0.000000500 41 1 -0.000000359 0.000002142 0.000000408 42 1 -0.000000068 -0.000002455 0.000002632 43 1 0.000000537 -0.000002492 -0.000001610 44 1 -0.000000737 0.000000742 0.000004485 45 1 0.000000380 -0.000001466 -0.000001392 46 1 -0.000000183 0.000001662 -0.000000376 47 1 0.000000158 -0.000000328 -0.000000998 48 1 -0.000000392 0.000002814 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004485 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000067 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= -6.82D-12 DEPred=-3.07D-12 R= 2.22D+00 Trust test= 2.22D+00 RLast= 5.53D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00241 0.00281 0.00494 0.00568 Eigenvalues --- 0.00718 0.00962 0.01292 0.01378 0.01477 Eigenvalues --- 0.01744 0.01768 0.01870 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02108 0.02118 0.02129 Eigenvalues --- 0.02135 0.02146 0.02162 0.02173 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02254 0.02388 Eigenvalues --- 0.02445 0.02505 0.02892 0.03773 0.04174 Eigenvalues --- 0.04743 0.04901 0.05359 0.05504 0.05516 Eigenvalues --- 0.05621 0.05853 0.05887 0.06507 0.07202 Eigenvalues --- 0.08005 0.08239 0.08252 0.09428 0.12450 Eigenvalues --- 0.14323 0.15335 0.15378 0.15981 0.15995 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16009 Eigenvalues --- 0.16043 0.16080 0.16112 0.16203 0.17203 Eigenvalues --- 0.18070 0.18915 0.19734 0.20519 0.21952 Eigenvalues --- 0.22363 0.22722 0.22900 0.23909 0.23921 Eigenvalues --- 0.24069 0.24316 0.24869 0.24990 0.25012 Eigenvalues --- 0.25204 0.25420 0.25768 0.26050 0.26386 Eigenvalues --- 0.26869 0.27691 0.28469 0.29219 0.30550 Eigenvalues --- 0.31101 0.31672 0.32915 0.34270 0.34418 Eigenvalues --- 0.34545 0.34652 0.34692 0.34838 0.35102 Eigenvalues --- 0.35195 0.35433 0.35460 0.35482 0.35533 Eigenvalues --- 0.35614 0.35663 0.35724 0.35913 0.36076 Eigenvalues --- 0.36179 0.40615 0.41020 0.41259 0.41712 Eigenvalues --- 0.42013 0.42728 0.43924 0.44354 0.45056 Eigenvalues --- 0.45624 0.46124 0.46417 0.46837 0.47141 Eigenvalues --- 0.47202 0.47892 0.48246 0.49315 0.50312 Eigenvalues --- 0.51331 0.53115 0.53770 0.55110 0.59564 Eigenvalues --- 0.62374 0.63248 1.25431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.73401674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.57232 0.42768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 0.00000 -0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 -0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 -0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 -0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 -0.00000 -0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 -0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 -0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R31 2.04677 -0.00000 0.00000 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3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.157815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788637 2.573322 2 9 0 -3.574813 -1.117918 1.751761 3 9 0 -7.052550 -1.122859 -1.405402 4 8 0 -0.882030 0.262056 -1.288569 5 7 0 -2.111497 2.063636 0.702091 6 7 0 1.548880 -1.025125 0.243734 7 7 0 -1.791308 2.766976 -0.420135 8 7 0 -3.438888 3.816358 0.722279 9 7 0 8.657582 1.019068 -1.649278 10 6 0 -1.570866 -0.221844 -0.151416 11 6 0 -0.894437 -1.581163 0.257375 12 6 0 -1.432235 0.809482 1.004705 13 6 0 -3.057710 -0.467874 -0.480328 14 6 0 -0.816476 -2.551476 -0.935755 15 6 0 0.477237 -1.408290 0.870466 16 6 0 -3.986465 -0.899728 0.471615 17 6 0 -3.548647 -0.270456 -1.777057 18 6 0 2.662381 -0.996691 1.066525 19 6 0 -5.327289 -1.127106 0.195725 20 6 0 -4.886924 -0.485087 -2.106414 21 6 0 -3.094677 2.706119 1.362925 22 6 0 2.421632 -1.379291 2.364919 23 6 0 -5.754506 -0.909981 -1.108739 24 6 0 3.956493 -0.572111 0.501941 25 6 0 -2.618350 3.803194 -0.360770 26 6 0 5.141217 -0.601666 1.260314 27 6 0 4.020726 -0.122685 -0.829236 28 6 0 6.349484 -0.193888 0.713195 29 6 0 5.224554 0.287011 -1.387270 30 6 0 6.400544 0.255142 -0.618692 31 6 0 7.645239 0.676370 -1.187524 32 1 0 -1.536839 -2.021096 1.024850 33 1 0 -0.372158 1.022280 1.156659 34 1 0 -1.858022 0.424827 1.930453 35 1 0 -0.164094 -2.148546 -1.711273 36 1 0 -1.808308 -2.720579 -1.361888 37 1 0 -0.415545 -3.514109 -0.607305 38 1 0 -1.063160 1.220975 -1.357159 39 1 0 -2.850963 0.053137 -2.539708 40 1 0 -6.007480 -1.459889 0.969970 41 1 0 -5.254769 -0.328876 -3.113859 42 1 0 -3.515326 2.339371 2.288443 43 1 0 3.110587 -1.440108 3.194192 44 1 0 -2.621729 4.570508 -1.122380 45 1 0 5.125903 -0.950440 2.287103 46 1 0 3.111266 -0.098553 -1.417177 47 1 0 7.255685 -0.222347 1.308137 48 1 0 5.260987 0.632724 -2.414584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670480 4.289407 6.325104 0.000000 5 N 5.155848 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341816 8.758641 3.148668 4.811330 7 N 6.018290 4.794834 6.616814 2.802782 1.362571 8 N 7.243396 5.042359 6.479309 4.818100 2.198729 9 N 9.386001 12.874986 15.857350 9.576397 11.072178 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743454 2.977181 6.413306 2.421055 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109289 6.414837 2.836324 5.065459 15 C 1.767462 4.156935 7.871387 3.049442 4.334070 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275893 10.025278 4.437765 5.682282 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043240 3.873627 6.163560 4.230800 1.347638 22 C 1.724666 6.033377 10.200059 5.191934 5.930262 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653792 11.186612 5.226190 6.618740 25 C 7.161406 5.440124 6.709648 4.051577 2.100627 26 C 4.725931 8.745126 12.492623 6.597145 7.747084 27 C 4.998995 8.083580 11.133273 4.939234 6.687984 28 C 6.103597 10.021185 13.600219 7.517297 8.756983 29 C 6.319291 9.447550 12.357805 6.107433 7.831952 30 C 6.796327 10.344665 13.546348 7.313322 8.801702 31 C 8.224166 11.736628 14.809108 8.537927 10.034393 32 H 2.779188 2.344668 6.093932 3.315639 4.137565 33 H 3.344892 3.897640 7.469499 2.610948 2.077584 34 H 3.487532 2.315031 6.364463 3.367663 2.063690 35 H 4.397712 4.968682 6.971113 2.550513 5.230601 36 H 4.790283 3.922228 5.482396 3.124016 5.219258 37 H 3.804447 4.613882 7.099639 3.865379 5.975116 38 H 5.275194 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949262 3.499203 6.176041 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239672 6.764389 44 H 8.094939 6.444164 7.219883 4.649401 3.142203 45 H 4.455564 8.718779 12.727098 7.095832 7.998555 46 H 4.930760 7.468931 10.215307 4.011608 6.036855 47 H 6.801284 10.876513 14.591086 8.555696 9.661113 48 H 7.141969 9.924442 12.478930 6.256354 8.131094 6 7 8 9 10 6 N 0.000000 7 N 5.096824 0.000000 8 N 6.967553 2.262925 0.000000 9 N 7.635172 10.665143 12.640162 0.000000 10 C 3.245647 3.008961 4.534305 10.411753 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582166 2.447629 3.625978 10.435131 1.555464 13 C 4.696326 3.474429 4.466117 11.866993 1.542537 14 C 3.052188 5.431583 7.083462 10.149663 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541453 4.365621 4.754381 12.963483 2.585114 17 C 5.535152 3.762376 4.791741 12.274821 2.560604 18 C 1.384802 6.017532 7.778780 6.883408 4.472599 19 C 6.877093 5.295877 5.318002 14.268381 3.879525 20 C 6.872729 4.796069 5.347965 13.635435 3.858439 21 C 6.061139 2.209474 1.327229 12.248881 3.631555 22 C 2.320896 6.534289 8.002420 7.794419 4.859184 23 C 7.428452 5.449874 5.572521 14.550659 4.346590 24 C 2.463430 6.710957 8.602259 5.409236 5.576850 25 C 6.406551 1.327129 1.358841 11.685814 4.164370 26 C 3.757344 7.888698 9.665744 4.843276 6.869447 27 C 2.841775 6.503634 8.577243 4.845255 5.633398 28 C 4.894604 8.736341 10.578014 3.518502 7.967452 29 C 4.229947 7.503859 9.589667 3.519977 6.925605 30 C 5.091316 8.570600 10.549639 2.596134 7.999327 31 C 6.489158 9.695769 11.677531 1.164258 9.317559 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952235 2.746676 4.171377 9.455660 2.166980 34 H 4.068706 3.318942 3.932086 11.124096 2.198823 35 H 2.831679 5.336406 7.226793 9.373344 2.850324 36 H 4.089414 5.567805 7.052240 11.117662 2.786629 37 H 3.283028 6.432713 8.040158 10.195932 3.518752 38 H 3.798760 1.948931 4.087072 9.727226 1.947641 39 H 5.316843 3.602829 5.014782 11.583285 2.723637 40 H 7.603619 6.129836 5.873482 15.101978 4.740655 41 H 7.618914 5.369917 5.932650 14.054020 4.728495 42 H 6.414582 3.239055 2.154112 12.861902 4.036540 43 H 3.363978 7.402128 8.754222 7.763756 5.881604 44 H 7.111354 2.106057 2.153894 11.836942 5.001372 45 H 4.120197 8.306391 9.926060 5.643298 7.164073 46 H 2.461343 5.765465 7.925170 5.662558 4.851774 47 H 5.860462 9.683546 11.446757 3.500390 8.946412 48 H 4.857453 7.633330 9.780759 3.503115 7.247512 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591893 3.658370 1.400535 3.657267 4.950938 18 C 3.694223 4.475708 5.949104 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863796 5.850372 20 C 4.767476 4.825955 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670584 6.173851 5.470782 22 C 3.934312 4.636077 6.240938 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585693 7.083415 5.363402 3.597253 25 C 5.687291 3.497670 4.295271 6.630173 6.185319 26 C 6.196323 6.728072 8.382729 6.642182 4.749246 27 C 5.240870 5.828127 7.095432 5.413769 4.134983 28 C 7.389635 7.851554 9.486563 7.721932 5.998566 29 C 6.605830 7.092769 8.365901 6.689911 5.523444 30 C 7.573392 8.018425 9.486858 7.750033 6.330100 31 C 8.950433 9.339386 10.787147 9.059967 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152352 35 H 2.175063 4.211253 3.565516 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803922 3.774675 39 H 3.784521 3.892006 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636477 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134675 2.885795 3.969400 6.449778 5.656517 43 H 4.968401 5.521933 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097805 7.349587 7.022895 45 H 6.384520 6.910214 8.652345 6.947085 4.881248 46 H 4.587801 5.228140 6.250629 4.655723 3.726504 47 H 8.329163 8.754239 10.470196 8.695956 6.895315 48 H 7.066109 7.518112 8.611236 7.018662 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676111 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851450 4.586995 5.043040 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949769 7.849328 1.474364 9.305395 9.220472 25 C 4.968106 4.412023 7.277513 5.652954 5.155875 26 C 9.166540 9.211355 2.517584 10.535608 10.578849 27 C 8.149302 7.629916 2.490562 9.457526 9.006040 28 C 10.362838 10.206872 3.789996 11.725430 11.588436 29 C 9.471360 8.799532 3.772762 10.763224 10.166380 30 C 10.507733 10.030178 4.287296 11.837058 11.409127 31 C 11.854677 11.249316 5.719157 13.170132 12.619368 32 H 2.750309 3.868177 4.322568 3.981730 4.836032 33 H 4.150495 4.513086 3.645929 5.486034 5.770867 34 H 2.900504 4.133675 4.816754 4.177750 5.128205 35 H 4.575486 3.871273 4.126970 5.598086 5.022784 36 H 3.379586 3.033850 5.371782 4.165158 3.876805 37 H 4.555275 4.658963 4.314247 5.519771 5.604956 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682762 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743608 4.831211 7.126462 4.436118 5.401260 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858909 4.972195 7.981656 6.443622 5.626586 45 H 9.291599 9.603520 2.749708 10.661814 10.944233 46 H 7.388315 6.671845 2.678979 8.652663 8.037132 47 H 11.293562 11.236295 4.664379 12.664409 12.616304 48 H 9.807849 8.878728 4.639598 11.046370 10.213939 21 22 23 24 25 21 C 0.000000 22 C 6.937164 0.000000 23 C 5.124451 8.895830 0.000000 24 C 7.823496 2.545196 9.849464 0.000000 25 C 2.097995 7.725863 5.710424 7.944566 0.000000 26 C 8.875918 3.036609 11.154562 1.406973 9.068715 27 C 7.964714 3.786659 9.810868 1.406464 7.727181 28 C 9.900726 4.422827 12.261273 2.431890 9.876848 29 C 9.089844 4.971102 11.047630 2.432116 8.656119 30 C 10.004665 5.234983 12.220593 2.813104 9.695136 31 C 11.223657 6.643167 13.493549 4.244979 10.761125 32 H 4.988760 4.228144 4.855460 5.705233 6.083746 33 H 3.207798 3.877203 6.151043 4.659180 3.883484 34 H 2.656256 4.664659 5.118691 6.069853 4.152248 35 H 6.450333 4.888054 5.757586 4.935858 6.578028 36 H 6.207126 5.794872 4.349118 6.428274 6.649664 37 H 7.053425 4.630458 5.961328 5.385210 7.645656 38 H 3.705614 5.723550 5.158625 5.645204 3.174786 39 H 4.725278 7.342171 3.377251 7.482247 4.343364 40 H 5.098476 8.544139 2.165047 10.014388 6.399774 41 H 5.823984 9.489338 2.146608 9.898511 5.621762 42 H 1.080756 7.005839 5.207020 8.215619 3.156845 43 H 7.684403 1.079839 9.868441 2.952489 8.541118 44 H 3.142669 8.543820 6.312705 8.506348 1.081126 45 H 9.044472 2.739169 11.398100 2.167361 9.464762 46 H 7.355874 4.052177 8.908168 2.149809 7.011999 47 H 10.756807 5.081670 13.250630 3.414228 10.792905 48 H 9.401365 5.912173 11.199386 3.414594 8.738077 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101230 7.540698 8.419296 33 H 5.748500 4.955013 6.845159 6.191557 7.043427 34 H 7.105780 6.517310 8.320317 7.822350 8.644700 35 H 6.274511 4.732317 7.219794 5.922368 7.075727 36 H 7.724095 6.403938 8.788613 7.649013 8.763134 37 H 6.545833 5.588516 7.650700 6.845989 7.788867 38 H 6.976208 5.284886 7.825311 6.356771 7.562079 39 H 8.873774 7.083554 9.761692 8.160685 9.451005 40 H 11.185450 10.275709 12.424302 11.608912 12.626331 41 H 11.282036 9.554938 12.219790 10.638451 11.933703 42 H 9.200135 8.519022 10.305984 9.700956 10.541344 43 H 2.926829 4.330350 4.266013 5.333066 5.313735 44 H 9.627665 8.138440 10.322377 8.943303 10.013865 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360234 3.261288 0.000000 34 H 10.004850 2.627893 1.778622 0.000000 35 H 8.321066 3.063828 4.280475 4.770096 0.000000 36 H 10.046852 2.501897 4.734407 4.553632 1.775594 37 H 9.103461 2.479984 4.867472 4.902671 1.773903 38 H 8.727060 4.050848 2.614621 3.474773 3.505338 39 H 10.601277 4.328445 4.554870 4.594173 3.571132 40 H 13.986248 4.506062 6.160590 4.657541 6.465948 41 H 13.081724 5.815112 6.625922 6.127891 5.585108 42 H 11.807038 4.952248 3.590984 2.557400 6.882579 43 H 6.651465 5.161605 4.726988 5.455464 5.940455 44 H 10.980855 7.016896 4.779593 5.204778 7.178611 45 H 4.589837 6.865255 5.949639 7.126974 6.738437 46 H 4.605449 5.591471 4.473829 6.014514 3.875171 47 H 2.681002 8.979099 7.730202 9.157825 8.238943 48 H 2.681835 8.067398 6.681156 8.342832 6.136905 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188713 4.731880 2.441005 0.000000 40 H 4.965879 6.162578 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468534 7.228917 4.533690 5.383241 4.731129 43 H 6.825907 5.584485 6.724309 8.405205 9.385452 44 H 7.340230 8.396046 3.701842 4.740043 7.225437 45 H 8.033170 6.757044 7.503345 9.377401 11.222593 46 H 5.574970 4.975973 4.378423 6.068877 9.523825 47 H 9.773749 8.564600 8.853821 10.817861 13.325067 48 H 7.894792 7.258477 6.438867 8.133591 11.950422 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681639 0.000000 44 H 5.907864 4.172553 9.360542 0.000000 45 H 11.718152 9.246281 2.263644 10.106000 0.000000 46 H 8.539457 7.974134 4.802551 7.399613 4.301879 47 H 13.269395 11.114768 4.714020 11.244651 2.454478 48 H 10.582759 10.102216 6.354465 8.905792 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2288564989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2445. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3409 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1675. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1649 1449. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 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 0.000000508 -0.000002233 -0.000001603 2 9 0.000000345 -0.000002022 -0.000000471 3 9 -0.000000014 0.000000394 -0.000000071 4 8 -0.000000183 0.000001033 0.000000415 5 7 -0.000000163 -0.000000952 0.000002211 6 7 0.000000195 -0.000000028 -0.000001013 7 7 -0.000000363 0.000000184 0.000002725 8 7 -0.000000321 -0.000001124 0.000003873 9 7 -0.000000365 0.000002505 -0.000000029 10 6 0.000000024 -0.000000068 0.000000057 11 6 0.000000220 -0.000000359 -0.000001236 12 6 0.000000022 -0.000001110 0.000000976 13 6 0.000000010 0.000000057 0.000000039 14 6 0.000000188 0.000000723 -0.000002111 15 6 0.000000261 -0.000000727 -0.000001218 16 6 0.000000114 -0.000000929 -0.000000228 17 6 -0.000000220 0.000001161 0.000000227 18 6 0.000000243 -0.000000646 -0.000001136 19 6 0.000000145 -0.000000835 -0.000000303 20 6 -0.000000218 0.000001279 0.000000251 21 6 -0.000000238 -0.000001519 0.000002884 22 6 0.000000450 -0.000001819 -0.000001479 23 6 -0.000000038 0.000000285 -0.000000052 24 6 0.000000111 0.000000021 -0.000000907 25 6 -0.000000597 0.000000033 0.000003874 26 6 0.000000156 -0.000000516 -0.000001085 27 6 -0.000000120 0.000001200 -0.000000464 28 6 0.000000083 0.000000089 -0.000000753 29 6 -0.000000313 0.000001862 -0.000000330 30 6 -0.000000156 0.000001307 -0.000000440 31 6 -0.000000047 0.000002053 -0.000000312 32 1 0.000000350 -0.000001118 -0.000001536 33 1 0.000000022 -0.000001092 0.000001044 34 1 0.000000159 -0.000001976 0.000000701 35 1 0.000000047 0.000001510 -0.000001823 36 1 0.000000150 0.000000990 -0.000002144 37 1 0.000000344 0.000000482 -0.000003017 38 1 -0.000000329 0.000001087 0.000001317 39 1 -0.000000314 0.000001925 0.000000473 40 1 0.000000288 -0.000001613 -0.000000507 41 1 -0.000000340 0.000002143 0.000000426 42 1 -0.000000017 -0.000002499 0.000002606 43 1 0.000000545 -0.000002502 -0.000001586 44 1 -0.000000694 0.000000654 0.000004512 45 1 0.000000387 -0.000001436 -0.000001388 46 1 -0.000000156 0.000001639 -0.000000378 47 1 0.000000200 -0.000000297 -0.000000986 48 1 -0.000000362 0.000002801 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004512 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000020 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= -5.23D-11 DEPred=-2.16D-12 R= 2.42D+01 Trust test= 2.42D+01 RLast= 5.13D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00068 0.00240 0.00358 0.00461 0.00500 Eigenvalues --- 0.00735 0.00960 0.01295 0.01380 0.01472 Eigenvalues --- 0.01744 0.01796 0.01867 0.01999 0.02017 Eigenvalues --- 0.02081 0.02088 0.02107 0.02117 0.02129 Eigenvalues --- 0.02134 0.02146 0.02162 0.02172 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02255 0.02388 Eigenvalues --- 0.02445 0.02500 0.02892 0.03774 0.04210 Eigenvalues --- 0.04757 0.04907 0.05386 0.05509 0.05518 Eigenvalues --- 0.05620 0.05835 0.05866 0.06514 0.07199 Eigenvalues --- 0.07999 0.08252 0.08277 0.09422 0.12486 Eigenvalues --- 0.14300 0.15338 0.15427 0.15978 0.15997 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16029 0.16078 0.16115 0.16194 0.17194 Eigenvalues --- 0.18092 0.18888 0.19693 0.20298 0.21953 Eigenvalues --- 0.22341 0.22684 0.23007 0.23911 0.23948 Eigenvalues --- 0.24068 0.24323 0.24838 0.24949 0.25002 Eigenvalues --- 0.25205 0.25398 0.25766 0.26036 0.26394 Eigenvalues --- 0.26895 0.27628 0.28478 0.29216 0.30608 Eigenvalues --- 0.30976 0.31557 0.32363 0.34275 0.34420 Eigenvalues --- 0.34544 0.34635 0.34697 0.34818 0.35100 Eigenvalues --- 0.35239 0.35433 0.35463 0.35504 0.35533 Eigenvalues --- 0.35619 0.35668 0.35724 0.35916 0.36046 Eigenvalues --- 0.36098 0.40811 0.41119 0.41343 0.41694 Eigenvalues --- 0.42029 0.42741 0.43927 0.44265 0.44954 Eigenvalues --- 0.45636 0.46136 0.46418 0.46848 0.47153 Eigenvalues --- 0.47182 0.48049 0.48413 0.49460 0.50518 Eigenvalues --- 0.51323 0.53151 0.53773 0.55122 0.59255 Eigenvalues --- 0.62204 0.63130 1.25547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.45102114D-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: 0.92409 0.07591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 -0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 -0.00000 0.00000 0.00000 2.45521 R11 2.61690 -0.00000 -0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 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R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 -0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 -0.00000 0.00000 0.00000 2.62616 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 -0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 -0.00000 0.00000 0.00000 2.04233 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 -0.00000 -0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 -0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.128377D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788631 2.573324 2 9 0 -3.574814 -1.117921 1.751759 3 9 0 -7.052547 -1.122865 -1.405407 4 8 0 -0.882030 0.262060 -1.288566 5 7 0 -2.111502 2.063637 0.702094 6 7 0 1.548881 -1.025122 0.243735 7 7 0 -1.791313 2.766979 -0.420131 8 7 0 -3.438896 3.816356 0.722282 9 7 0 8.657586 1.019056 -1.649283 10 6 0 -1.570866 -0.221841 -0.151414 11 6 0 -0.894436 -1.581160 0.257376 12 6 0 -1.432239 0.809484 1.004708 13 6 0 -3.057710 -0.467873 -0.480329 14 6 0 -0.816474 -2.551473 -0.935753 15 6 0 0.477238 -1.408286 0.870467 16 6 0 -3.986465 -0.899730 0.471613 17 6 0 -3.548646 -0.270455 -1.777058 18 6 0 2.662382 -0.996688 1.066525 19 6 0 -5.327288 -1.127110 0.195721 20 6 0 -4.886922 -0.485087 -2.106416 21 6 0 -3.094684 2.706118 1.362927 22 6 0 2.421633 -1.379286 2.364920 23 6 0 -5.754504 -0.909984 -1.108743 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618357 3.803195 -0.360766 26 6 0 5.141219 -0.601666 1.260313 27 6 0 4.020728 -0.122687 -0.829237 28 6 0 6.349487 -0.193891 0.713193 29 6 0 5.224556 0.287006 -1.387273 30 6 0 6.400547 0.255136 -0.618695 31 6 0 7.645242 0.676361 -1.187529 32 1 0 -1.536838 -2.021094 1.024851 33 1 0 -0.372162 1.022283 1.156663 34 1 0 -1.858025 0.424828 1.930455 35 1 0 -0.164092 -2.148542 -1.711271 36 1 0 -1.808306 -2.720577 -1.361887 37 1 0 -0.415542 -3.514106 -0.607304 38 1 0 -1.063161 1.220980 -1.357156 39 1 0 -2.850961 0.053141 -2.539707 40 1 0 -6.007480 -1.459895 0.969965 41 1 0 -5.254766 -0.328876 -3.113862 42 1 0 -3.515334 2.339368 2.288444 43 1 0 3.110588 -1.440102 3.194194 44 1 0 -2.621735 4.570510 -1.122375 45 1 0 5.125904 -0.950438 2.287103 46 1 0 3.111268 -0.098555 -1.417178 47 1 0 7.255687 -0.222351 1.308135 48 1 0 5.260989 0.632717 -2.414587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670478 4.289407 6.325105 0.000000 5 N 5.155847 3.655871 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758641 3.148669 4.811334 7 N 6.018288 4.794834 6.616815 2.802783 1.362571 8 N 7.243395 5.042359 6.479309 4.818100 2.198729 9 N 9.386002 12.874990 15.857351 9.576400 11.072189 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395093 2.405733 3.868277 12 C 3.743452 2.977181 6.413306 2.421054 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109287 6.414835 2.836326 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265858 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275895 10.025279 4.437765 5.682285 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043239 3.873627 6.163559 4.230800 1.347638 22 C 1.724666 6.033379 10.200060 5.191933 5.930263 23 C 7.533843 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653794 11.186612 5.226191 6.618746 25 C 7.161404 5.440124 6.709649 4.051577 2.100627 26 C 4.725931 8.745128 12.492623 6.597146 7.747090 27 C 4.998995 8.083582 11.133272 4.939236 6.687992 28 C 6.103597 10.021188 13.600219 7.517298 8.756991 29 C 6.319291 9.447553 12.357804 6.107435 7.831961 30 C 6.796327 10.344669 13.546348 7.313323 8.801712 31 C 8.224167 11.736632 14.809109 8.537929 10.034404 32 H 2.779188 2.344667 6.093933 3.315639 4.137564 33 H 3.344890 3.897640 7.469499 2.610948 2.077584 34 H 3.487531 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968681 6.971110 2.550514 5.230601 36 H 4.790284 3.922225 5.482394 3.124018 5.219258 37 H 3.804448 4.613880 7.099637 3.865379 5.975116 38 H 5.275192 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342156 3.885637 40 H 6.961869 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949261 3.499202 6.176040 4.903519 2.136183 43 H 2.456763 6.846826 11.160031 6.239671 6.764390 44 H 8.094938 6.444165 7.219884 4.649401 3.142203 45 H 4.455564 8.718781 12.727099 7.095832 7.998559 46 H 4.930760 7.468933 10.215306 4.011610 6.036862 47 H 6.801284 10.876516 14.591086 8.555697 9.661121 48 H 7.141969 9.924445 12.478930 6.256356 8.131104 6 7 8 9 10 6 N 0.000000 7 N 5.096827 0.000000 8 N 6.967556 2.262925 0.000000 9 N 7.635172 10.665155 12.640177 0.000000 10 C 3.245648 3.008962 4.534304 10.411756 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582169 2.447629 3.625978 10.435140 1.555464 13 C 4.696326 3.474429 4.466117 11.866995 1.542537 14 C 3.052187 5.431584 7.083461 10.149660 2.571280 15 C 1.299242 4.923901 6.531076 8.897147 2.578105 16 C 5.541454 4.365622 4.754380 12.963485 2.585114 17 C 5.535152 3.762376 4.791740 12.274822 2.560604 18 C 1.384802 6.017535 7.778784 6.883409 4.472600 19 C 6.877093 5.295878 5.318002 14.268383 3.879525 20 C 6.872729 4.796070 5.347964 13.635435 3.858439 21 C 6.061142 2.209474 1.327229 12.248895 3.631555 22 C 2.320896 6.534289 8.002422 7.794420 4.859184 23 C 7.428451 5.449874 5.572521 14.550660 4.346590 24 C 2.463430 6.710963 8.602266 5.409236 5.576852 25 C 6.406555 1.327129 1.358841 11.685829 4.164370 26 C 3.757344 7.888704 9.665752 4.843277 6.869449 27 C 2.841775 6.503641 8.577252 4.845255 5.633401 28 C 4.894604 8.736349 10.578024 3.518502 7.967454 29 C 4.229947 7.503869 9.589679 3.519977 6.925607 30 C 5.091316 8.570609 10.549651 2.596134 7.999330 31 C 6.489158 9.695780 11.677545 1.164258 9.317562 32 H 3.335231 5.007831 6.146966 10.969037 2.149900 33 H 2.952239 2.746676 4.171377 9.455669 2.166980 34 H 4.068709 3.318942 3.932086 11.124105 2.198823 35 H 2.831678 5.336407 7.226793 9.373341 2.850324 36 H 4.089413 5.567806 7.052239 11.117659 2.786630 37 H 3.283027 6.432713 8.040158 10.195926 3.518752 38 H 3.798761 1.948931 4.087072 9.727231 1.947641 39 H 5.316843 3.602829 5.014781 11.583286 2.723637 40 H 7.603620 6.129837 5.873483 15.101980 4.740655 41 H 7.618913 5.369917 5.932649 14.054019 4.728495 42 H 6.414586 3.239055 2.154112 12.861917 4.036540 43 H 3.363977 7.402129 8.754224 7.763756 5.881604 44 H 7.111357 2.106056 2.153894 11.836957 5.001372 45 H 4.120197 8.306395 9.926067 5.643298 7.164074 46 H 2.461343 5.765473 7.925179 5.662559 4.851777 47 H 5.860462 9.683553 11.446767 3.500390 8.946414 48 H 4.857453 7.633341 9.780772 3.503115 7.247515 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929612 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591893 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475712 5.949105 4.304522 2.232197 19 C 4.456471 4.424507 2.458174 4.863794 5.850373 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470783 22 C 3.934312 4.636078 6.240939 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206587 6.557453 24 C 4.960798 5.585698 7.083416 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728077 8.382730 6.642180 4.749245 27 C 5.240869 5.828134 7.095434 5.413767 4.134983 28 C 7.389635 7.851560 9.486565 7.721930 5.998566 29 C 6.605829 7.092776 8.365903 6.689908 5.523444 30 C 7.573391 8.018433 9.486860 7.750030 6.330100 31 C 8.950433 9.339394 10.787150 9.059964 7.743474 32 H 1.093270 2.832581 2.644071 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152354 35 H 2.175063 4.211254 3.565514 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163884 5.107261 3.433453 5.636475 6.485686 41 H 5.652074 5.733253 3.432473 5.420566 7.063701 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521935 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384520 6.910217 8.652346 6.947083 4.881248 46 H 4.587801 5.228146 6.250630 4.655720 3.726504 47 H 8.329163 8.754245 10.470198 8.695954 6.895315 48 H 7.066109 7.518120 8.611237 7.018658 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676113 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350353 6.851455 4.586995 5.043039 22 C 6.699127 7.350491 1.374835 8.050764 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849328 1.474364 9.305397 9.220472 25 C 4.968106 4.412023 7.277516 5.652954 5.155875 26 C 9.166542 9.211355 2.517584 10.535610 10.578849 27 C 8.149303 7.629916 2.490562 9.457527 9.006039 28 C 10.362840 10.206872 3.789996 11.725431 11.588436 29 C 9.471362 8.799532 3.772762 10.763225 10.166380 30 C 10.507735 10.030178 4.287296 11.837060 11.409127 31 C 11.854679 11.249317 5.719157 13.170134 12.619368 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150495 4.513086 3.645933 5.486034 5.770867 34 H 2.900504 4.133675 4.816758 4.177750 5.128205 35 H 4.575484 3.871271 4.126970 5.598083 5.022782 36 H 3.379583 3.033850 5.371781 4.165155 3.876804 37 H 4.555273 4.658963 4.314245 5.519769 5.604956 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831210 7.126467 4.436117 5.401259 43 H 7.620538 8.392068 2.219116 8.960276 9.642027 44 H 5.858909 4.972194 7.981659 6.443622 5.626586 45 H 9.291601 9.603520 2.749708 10.661816 10.944233 46 H 7.388317 6.671845 2.678978 8.652664 8.037132 47 H 11.293564 11.236295 4.664379 12.664411 12.616304 48 H 9.807851 8.878729 4.639598 11.046371 10.213939 21 22 23 24 25 21 C 0.000000 22 C 6.937166 0.000000 23 C 5.124450 8.895831 0.000000 24 C 7.823503 2.545196 9.849464 0.000000 25 C 2.097995 7.725864 5.710424 7.944572 0.000000 26 C 8.875926 3.036609 11.154562 1.406973 9.068721 27 C 7.964723 3.786659 9.810868 1.406464 7.727190 28 C 9.900736 4.422827 12.261274 2.431890 9.876857 29 C 9.089855 4.971102 11.047630 2.432116 8.656130 30 C 10.004676 5.234983 12.220594 2.813104 9.695147 31 C 11.223669 6.643167 13.493550 4.244979 10.761138 32 H 4.988759 4.228144 4.855460 5.705233 6.083745 33 H 3.207798 3.877204 6.151043 4.659186 3.883484 34 H 2.656256 4.664661 5.118691 6.069858 4.152248 35 H 6.450333 4.888054 5.757584 4.935856 6.578028 36 H 6.207125 5.794872 4.349115 6.428272 6.649664 37 H 7.053424 4.630457 5.961326 5.385207 7.645657 38 H 3.705613 5.723550 5.158625 5.645206 3.174786 39 H 4.725277 7.342171 3.377251 7.482246 4.343363 40 H 5.098477 8.544141 2.165047 10.014389 6.399775 41 H 5.823983 9.489337 2.146608 9.898510 5.621761 42 H 1.080756 7.005842 5.207020 8.215627 3.156844 43 H 7.684405 1.079839 9.868442 2.952489 8.541119 44 H 3.142669 8.543821 6.312705 8.506354 1.081126 45 H 9.044478 2.739169 11.398100 2.167361 9.464767 46 H 7.355883 4.052177 8.908168 2.149809 7.012008 47 H 10.756817 5.081670 13.250630 3.414228 10.792914 48 H 9.401377 5.912173 11.199386 3.414594 8.738090 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728801 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101229 7.540697 8.419296 33 H 5.748506 4.955021 6.845167 6.191566 7.043436 34 H 7.105786 6.517316 8.320324 7.822357 8.644708 35 H 6.274509 4.732314 7.219792 5.922364 7.075724 36 H 7.724093 6.403936 8.788611 7.649010 8.763131 37 H 6.545830 5.588512 7.650696 6.845984 7.788862 38 H 6.976210 5.284890 7.825314 6.356776 7.562083 39 H 8.873774 7.083554 9.761692 8.160685 9.451005 40 H 11.185452 10.275710 12.424304 11.608913 12.626333 41 H 11.282035 9.554937 12.219789 10.638450 11.933702 42 H 9.200143 8.519031 10.305994 9.700967 10.541355 43 H 2.926829 4.330350 4.266014 5.333066 5.313735 44 H 9.627672 8.138449 10.322386 8.943314 10.013876 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360243 3.261287 0.000000 34 H 10.004858 2.627891 1.778622 0.000000 35 H 8.321063 3.063828 4.280476 4.770096 0.000000 36 H 10.046849 2.501897 4.734407 4.553631 1.775594 37 H 9.103456 2.479984 4.867472 4.902670 1.773903 38 H 8.727065 4.050847 2.614621 3.474773 3.505339 39 H 10.601277 4.328446 4.554870 4.594173 3.571131 40 H 13.986250 4.506062 6.160590 4.657542 6.465945 41 H 13.081723 5.815113 6.625922 6.127891 5.585106 42 H 11.807051 4.952246 3.590985 2.557400 6.882578 43 H 6.651466 5.161605 4.726989 5.455467 5.940455 44 H 10.980868 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865254 5.949643 7.126979 6.738435 46 H 4.605449 5.591471 4.473837 6.014520 3.875167 47 H 2.681002 8.979099 7.730209 9.157831 8.238941 48 H 2.681836 8.067397 6.681166 8.342840 6.136901 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837636 0.000000 39 H 3.188714 4.731881 2.441005 0.000000 40 H 4.965875 6.162575 6.086778 4.956883 0.000000 41 H 4.546178 6.312418 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383240 4.731129 43 H 6.825907 5.584484 6.724308 8.405205 9.385454 44 H 7.340231 8.396047 3.701842 4.740043 7.225437 45 H 8.033168 6.757041 7.503346 9.377401 11.222595 46 H 5.574968 4.975969 4.378428 6.068876 9.523826 47 H 9.773747 8.564596 8.853824 10.817861 13.325069 48 H 7.894789 7.258471 6.438873 8.133591 11.950423 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535917 7.681642 0.000000 44 H 5.907864 4.172553 9.360543 0.000000 45 H 11.718152 9.246287 2.263644 10.106005 0.000000 46 H 8.539456 7.974143 4.802551 7.399622 4.301879 47 H 13.269395 11.114779 4.714020 11.244659 2.454478 48 H 10.582757 10.102228 6.354465 8.905806 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286619085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2445. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3409 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2445. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2371 1760. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 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 0.000000509 -0.000002231 -0.000001594 2 9 0.000000335 -0.000002017 -0.000000480 3 9 -0.000000041 0.000000396 -0.000000077 4 8 -0.000000202 0.000001011 0.000000415 5 7 -0.000000196 -0.000000930 0.000002260 6 7 0.000000120 -0.000000057 -0.000001005 7 7 -0.000000367 0.000000181 0.000002697 8 7 -0.000000329 -0.000001139 0.000003915 9 7 -0.000000319 0.000002530 -0.000000047 10 6 0.000000010 -0.000000084 0.000000080 11 6 0.000000199 -0.000000330 -0.000001226 12 6 0.000000026 -0.000001126 0.000000982 13 6 0.000000001 0.000000057 0.000000040 14 6 0.000000195 0.000000739 -0.000002108 15 6 0.000000304 -0.000000734 -0.000001278 16 6 0.000000142 -0.000000925 -0.000000238 17 6 -0.000000207 0.000001149 0.000000240 18 6 0.000000220 -0.000000636 -0.000001153 19 6 0.000000136 -0.000000831 -0.000000306 20 6 -0.000000210 0.000001283 0.000000240 21 6 -0.000000227 -0.000001535 0.000002881 22 6 0.000000442 -0.000001853 -0.000001435 23 6 -0.000000020 0.000000286 -0.000000028 24 6 0.000000123 0.000000018 -0.000000907 25 6 -0.000000566 0.000000022 0.000003850 26 6 0.000000243 -0.000000509 -0.000001080 27 6 -0.000000075 0.000001231 -0.000000529 28 6 0.000000106 0.000000141 -0.000000903 29 6 -0.000000160 0.000001867 -0.000000264 30 6 -0.000000100 0.000001333 -0.000000461 31 6 -0.000000335 0.000001949 -0.000000186 32 1 0.000000358 -0.000001121 -0.000001544 33 1 0.000000010 -0.000001081 0.000001048 34 1 0.000000165 -0.000001966 0.000000689 35 1 0.000000046 0.000001504 -0.000001824 36 1 0.000000157 0.000000992 -0.000002139 37 1 0.000000345 0.000000487 -0.000003021 38 1 -0.000000319 0.000001093 0.000001305 39 1 -0.000000313 0.000001922 0.000000471 40 1 0.000000290 -0.000001609 -0.000000503 41 1 -0.000000342 0.000002145 0.000000419 42 1 -0.000000006 -0.000002494 0.000002595 43 1 0.000000557 -0.000002492 -0.000001572 44 1 -0.000000694 0.000000670 0.000004497 45 1 0.000000379 -0.000001438 -0.000001378 46 1 -0.000000169 0.000001640 -0.000000380 47 1 0.000000162 -0.000000300 -0.000000989 48 1 -0.000000382 0.000002794 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004497 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000015 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 Trust test= 0.00D+00 RLast= 7.43D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00240 0.00319 0.00473 0.00498 Eigenvalues --- 0.00736 0.00961 0.01294 0.01376 0.01473 Eigenvalues --- 0.01745 0.01786 0.01873 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02109 0.02118 0.02129 Eigenvalues --- 0.02134 0.02146 0.02162 0.02173 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02255 0.02387 Eigenvalues --- 0.02444 0.02492 0.02891 0.03773 0.04221 Eigenvalues --- 0.04751 0.04907 0.05379 0.05504 0.05517 Eigenvalues --- 0.05620 0.05838 0.05862 0.06515 0.07202 Eigenvalues --- 0.08005 0.08254 0.08275 0.09420 0.12473 Eigenvalues --- 0.14310 0.15347 0.15402 0.15981 0.15998 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16025 0.16077 0.16112 0.16196 0.17200 Eigenvalues --- 0.18083 0.18926 0.19682 0.20314 0.21956 Eigenvalues --- 0.22350 0.22695 0.23001 0.23908 0.23955 Eigenvalues --- 0.24064 0.24333 0.24843 0.24952 0.25001 Eigenvalues --- 0.25203 0.25400 0.25765 0.26038 0.26382 Eigenvalues --- 0.26856 0.27709 0.28472 0.29195 0.30610 Eigenvalues --- 0.31074 0.31640 0.32608 0.34294 0.34419 Eigenvalues --- 0.34544 0.34649 0.34700 0.34825 0.35100 Eigenvalues --- 0.35225 0.35434 0.35463 0.35499 0.35533 Eigenvalues --- 0.35618 0.35667 0.35724 0.35915 0.36071 Eigenvalues --- 0.36115 0.40760 0.41106 0.41295 0.41695 Eigenvalues --- 0.42016 0.42755 0.43929 0.44273 0.44983 Eigenvalues --- 0.45613 0.46143 0.46439 0.46833 0.47153 Eigenvalues --- 0.47175 0.48043 0.48411 0.49411 0.50622 Eigenvalues --- 0.51313 0.53124 0.53731 0.55139 0.59406 Eigenvalues --- 0.62308 0.63146 1.25526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.38005844D-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= 7.91186739D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 -0.00000 0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R42 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 -0.00000 0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 -0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 -0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 0.00000 0.00000 0.00000 0.00000 1.87702 A3 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 -0.00000 0.00000 -0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A11 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 -0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 -0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A19 1.89665 -0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A25 1.94201 -0.00000 0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A28 2.10926 -0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 -0.00000 0.00000 0.00000 0.00000 2.02754 A30 1.92673 0.00000 0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 -0.00000 0.00000 -0.00000 -0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89607 -0.00000 0.00000 0.00000 0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 0.00000 0.00000 0.00000 0.00000 2.19722 A39 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A40 2.04043 -0.00000 0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 -0.00000 0.00000 -0.00000 -0.00000 2.16160 A42 2.13325 -0.00000 0.00000 -0.00000 -0.00000 2.13325 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A45 1.99830 -0.00000 0.00000 -0.00000 -0.00000 1.99830 A46 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 A47 2.20867 -0.00000 0.00000 0.00000 0.00000 2.20867 A48 2.04661 0.00000 0.00000 -0.00000 -0.00000 2.04661 A49 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A52 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A55 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A56 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 A57 1.92725 -0.00000 0.00000 0.00000 0.00000 1.92725 A58 2.10459 0.00000 0.00000 -0.00000 -0.00000 2.10459 A59 2.25133 0.00000 0.00000 0.00000 0.00000 2.25133 A60 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A61 2.08476 -0.00000 0.00000 -0.00000 -0.00000 2.08476 A62 2.12950 0.00000 0.00000 0.00000 0.00000 2.12950 A63 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A64 2.08811 0.00000 0.00000 0.00000 0.00000 2.08811 A65 2.06964 -0.00000 0.00000 -0.00000 -0.00000 2.06964 A66 2.00372 0.00000 0.00000 -0.00000 -0.00000 2.00372 A67 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A68 2.15642 0.00000 0.00000 0.00000 0.00000 2.15642 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A71 2.07156 0.00000 0.00000 -0.00000 -0.00000 2.07156 A72 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A75 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A76 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A77 2.09160 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.031630D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788640 2.573320 2 9 0 -3.574813 -1.117920 1.751760 3 9 0 -7.052551 -1.122857 -1.405401 4 8 0 -0.882031 0.262056 -1.288569 5 7 0 -2.111496 2.063635 0.702093 6 7 0 1.548880 -1.025126 0.243733 7 7 0 -1.791308 2.766976 -0.420134 8 7 0 -3.438886 3.816358 0.722283 9 7 0 8.657582 1.019068 -1.649277 10 6 0 -1.570866 -0.221844 -0.151417 11 6 0 -0.894437 -1.581164 0.257373 12 6 0 -1.432235 0.809481 1.004705 13 6 0 -3.057711 -0.467874 -0.480329 14 6 0 -0.816476 -2.551476 -0.935758 15 6 0 0.477237 -1.408292 0.870464 16 6 0 -3.986465 -0.899728 0.471615 17 6 0 -3.548648 -0.270455 -1.777057 18 6 0 2.662380 -0.996692 1.066524 19 6 0 -5.327289 -1.127105 0.195725 20 6 0 -4.886925 -0.485084 -2.106413 21 6 0 -3.094675 2.706119 1.362928 22 6 0 2.421632 -1.379293 2.364918 23 6 0 -5.754506 -0.909979 -1.108739 24 6 0 3.956492 -0.572111 0.501941 25 6 0 -2.618350 3.803194 -0.360766 26 6 0 5.141214 -0.601655 1.260318 27 6 0 4.020728 -0.122695 -0.829240 28 6 0 6.349482 -0.193877 0.713199 29 6 0 5.224556 0.287000 -1.387274 30 6 0 6.400544 0.255142 -0.618692 31 6 0 7.645239 0.676370 -1.187524 32 1 0 -1.536839 -2.021098 1.024847 33 1 0 -0.372157 1.022278 1.156659 34 1 0 -1.858021 0.424825 1.930453 35 1 0 -0.164094 -2.148546 -1.711275 36 1 0 -1.808309 -2.720579 -1.361892 37 1 0 -0.415545 -3.514110 -0.607309 38 1 0 -1.063160 1.220975 -1.357159 39 1 0 -2.850964 0.053139 -2.539708 40 1 0 -6.007480 -1.459889 0.969970 41 1 0 -5.254771 -0.328872 -3.113858 42 1 0 -3.515323 2.339370 2.288446 43 1 0 3.110586 -1.440110 3.194191 44 1 0 -2.621728 4.570509 -1.122376 45 1 0 5.125899 -0.950420 2.287109 46 1 0 3.111270 -0.098571 -1.417184 47 1 0 7.255680 -0.222327 1.308144 48 1 0 5.260990 0.632705 -2.414590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461953 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670480 4.289407 6.325104 0.000000 5 N 5.155847 3.655871 6.245741 2.952966 0.000000 6 N 2.575545 5.341816 8.758642 3.148669 4.811330 7 N 6.018289 4.794834 6.616814 2.802783 1.362571 8 N 7.243395 5.042360 6.479310 4.818101 2.198728 9 N 9.386002 12.874986 15.857351 9.576398 11.072177 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395094 2.405733 3.868277 12 C 3.743453 2.977181 6.413306 2.421055 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109289 6.414838 2.836324 5.065459 15 C 1.767462 4.156935 7.871387 3.049442 4.334070 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275892 10.025279 4.437765 5.682280 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043238 3.873628 6.163560 4.230801 1.347638 22 C 1.724666 6.033376 10.200058 5.191934 5.930260 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653791 11.186613 5.226191 6.618739 25 C 7.161405 5.440124 6.709648 4.051578 2.100627 26 C 4.725931 8.745123 12.492622 6.597144 7.747076 27 C 4.998995 8.083581 11.133274 4.939237 6.687989 28 C 6.103597 10.021183 13.600219 7.517295 8.756976 29 C 6.319292 9.447552 12.357806 6.107435 7.831957 30 C 6.796327 10.344665 13.546348 7.313322 8.801701 31 C 8.224167 11.736628 14.809109 8.537927 10.034393 32 H 2.779187 2.344668 6.093933 3.315639 4.137565 33 H 3.344891 3.897640 7.469499 2.610948 2.077584 34 H 3.487531 2.315031 6.364463 3.367663 2.063690 35 H 4.397712 4.968683 6.971114 2.550512 5.230601 36 H 4.790284 3.922229 5.482398 3.124016 5.219258 37 H 3.804447 4.613882 7.099640 3.865378 5.975117 38 H 5.275194 4.630789 6.431848 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961867 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949260 3.499204 6.176042 4.903519 2.136183 43 H 2.456763 6.846822 11.160029 6.239672 6.764387 44 H 8.094939 6.444165 7.219883 4.649402 3.142203 45 H 4.455564 8.718775 12.727097 7.095829 7.998543 46 H 4.930760 7.468934 10.215309 4.011614 6.036866 47 H 6.801284 10.876510 14.591085 8.555693 9.661103 48 H 7.141970 9.924444 12.478932 6.256358 8.131103 6 7 8 9 10 6 N 0.000000 7 N 5.096824 0.000000 8 N 6.967552 2.262925 0.000000 9 N 7.635172 10.665143 12.640161 0.000000 10 C 3.245647 3.008961 4.534305 10.411753 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582165 2.447629 3.625978 10.435131 1.555464 13 C 4.696326 3.474429 4.466118 11.866993 1.542537 14 C 3.052188 5.431583 7.083462 10.149664 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541453 4.365621 4.754381 12.963483 2.585114 17 C 5.535153 3.762376 4.791742 12.274822 2.560604 18 C 1.384802 6.017532 7.778778 6.883408 4.472599 19 C 6.877093 5.295877 5.318003 14.268382 3.879526 20 C 6.872730 4.796069 5.347966 13.635436 3.858439 21 C 6.061138 2.209475 1.327229 12.248880 3.631556 22 C 2.320896 6.534288 8.002418 7.794420 4.859184 23 C 7.428452 5.449873 5.572522 14.550660 4.346590 24 C 2.463430 6.710956 8.602257 5.409236 5.576850 25 C 6.406551 1.327129 1.358841 11.685814 4.164371 26 C 3.757344 7.888692 9.665735 4.843276 6.869445 27 C 2.841775 6.503640 8.577249 4.845255 5.633401 28 C 4.894604 8.736335 10.578006 3.518502 7.967450 29 C 4.229947 7.503865 9.589672 3.519977 6.925606 30 C 5.091316 8.570599 10.549637 2.596134 7.999327 31 C 6.489158 9.695769 11.677530 1.164258 9.317559 32 H 3.335231 5.007832 6.146968 10.969038 2.149900 33 H 2.952234 2.746677 4.171377 9.455659 2.166980 34 H 4.068705 3.318942 3.932086 11.124095 2.198823 35 H 2.831679 5.336406 7.226793 9.373344 2.850324 36 H 4.089414 5.567805 7.052241 11.117662 2.786629 37 H 3.283029 6.432713 8.040159 10.195932 3.518752 38 H 3.798760 1.948931 4.087072 9.727226 1.947641 39 H 5.316844 3.602829 5.014783 11.583286 2.723637 40 H 7.603619 6.129836 5.873483 15.101978 4.740655 41 H 7.618914 5.369916 5.932651 14.054021 4.728495 42 H 6.414581 3.239055 2.154112 12.861901 4.036541 43 H 3.363977 7.402127 8.754220 7.763756 5.881604 44 H 7.111354 2.106056 2.153894 11.836942 5.001372 45 H 4.120198 8.306380 9.926045 5.643298 7.164069 46 H 2.461342 5.765478 7.925183 5.662558 4.851779 47 H 5.860463 9.683536 11.446744 3.500390 8.946409 48 H 4.857453 7.633340 9.780770 3.503115 7.247515 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841588 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475707 5.949104 4.304524 2.232197 19 C 4.456472 4.424507 2.458174 4.863797 5.850373 20 C 4.767476 4.825955 2.447544 4.712639 6.203897 21 C 4.944096 2.547404 3.670585 6.173852 5.470781 22 C 3.934312 4.636075 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206590 6.557453 24 C 4.960798 5.585691 7.083415 5.363403 3.597253 25 C 5.687291 3.497671 4.295272 6.630173 6.185319 26 C 6.196324 6.728066 8.382727 6.642185 4.749246 27 C 5.240869 5.828131 7.095434 5.413766 4.134983 28 C 7.389635 7.851549 9.486562 7.721935 5.998566 29 C 6.605829 7.092772 8.365903 6.689909 5.523444 30 C 7.573392 8.018424 9.486858 7.750033 6.330100 31 C 8.950434 9.339385 10.787148 9.059967 7.743474 32 H 1.093270 2.832583 2.644071 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165014 2.590569 34 H 2.784184 1.089157 2.836906 4.261261 3.152352 35 H 2.175063 4.211253 3.565516 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803922 3.774675 39 H 3.784521 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636478 6.485686 41 H 5.652074 5.733253 3.432473 5.420568 7.063702 42 H 5.134675 2.885795 3.969401 6.449779 5.656517 43 H 4.968401 5.521932 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097805 7.349587 7.022895 45 H 6.384521 6.910204 8.652342 6.947091 4.881248 46 H 4.587800 5.228149 6.250632 4.655717 3.726504 47 H 8.329164 8.754232 10.470194 8.695961 6.895315 48 H 7.066109 7.518118 8.611239 7.018657 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676111 6.869516 0.000000 19 C 1.387669 2.790929 8.038041 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819929 4.350355 6.851448 4.586996 5.043041 22 C 6.699125 7.350491 1.374835 8.050762 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949769 7.849329 1.474364 9.305395 9.220472 25 C 4.968106 4.412024 7.277511 5.652954 5.155875 26 C 9.166538 9.211354 2.517584 10.535607 10.578849 27 C 8.149303 7.629918 2.490562 9.457527 9.006041 28 C 10.362837 10.206871 3.789996 11.725428 11.588436 29 C 9.471362 8.799534 3.772762 10.763225 10.166382 30 C 10.507733 10.030179 4.287296 11.837058 11.409128 31 C 11.854677 11.249317 5.719157 13.170132 12.619369 32 H 2.750309 3.868177 4.322568 3.981730 4.836032 33 H 4.150496 4.513086 3.645927 5.486034 5.770867 34 H 2.900504 4.133675 4.816753 4.177750 5.128205 35 H 4.575486 3.871274 4.126971 5.598087 5.022785 36 H 3.379587 3.033851 5.371782 4.165159 3.876806 37 H 4.555276 4.658963 4.314248 5.519772 5.604957 38 H 4.048149 2.928878 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682762 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743609 4.831213 7.126460 4.436119 5.401261 43 H 7.620536 8.392068 2.219116 8.960274 9.642026 44 H 5.858909 4.972195 7.981655 6.443622 5.626586 45 H 9.291596 9.603518 2.749708 10.661812 10.944232 46 H 7.388318 6.671848 2.678979 8.652666 8.037135 47 H 11.293559 11.236293 4.664379 12.664407 12.616303 48 H 9.807852 8.878731 4.639598 11.046372 10.213942 21 22 23 24 25 21 C 0.000000 22 C 6.937161 0.000000 23 C 5.124451 8.895830 0.000000 24 C 7.823494 2.545196 9.849464 0.000000 25 C 2.097995 7.725861 5.710424 7.944565 0.000000 26 C 8.875909 3.036609 11.154561 1.406973 9.068706 27 C 7.964719 3.786660 9.810869 1.406464 7.727188 28 C 9.900718 4.422827 12.261272 2.431890 9.876841 29 C 9.089849 4.971103 11.047631 2.432116 8.656125 30 C 10.004663 5.234983 12.220594 2.813104 9.695135 31 C 11.223655 6.643167 13.493550 4.244979 10.761125 32 H 4.988760 4.228143 4.855460 5.705233 6.083746 33 H 3.207798 3.877201 6.151043 4.659178 3.883484 34 H 2.656256 4.664657 5.118691 6.069851 4.152248 35 H 6.450333 4.888055 5.757587 4.935859 6.578028 36 H 6.207127 5.794873 4.349119 6.428274 6.649664 37 H 7.053425 4.630459 5.961328 5.385211 7.645657 38 H 3.705614 5.723550 5.158625 5.645203 3.174786 39 H 4.725279 7.342171 3.377251 7.482247 4.343364 40 H 5.098477 8.544139 2.165047 10.014387 6.399774 41 H 5.823985 9.489338 2.146608 9.898512 5.621762 42 H 1.080756 7.005836 5.207022 8.215617 3.156845 43 H 7.684400 1.079839 9.868440 2.952489 8.541116 44 H 3.142669 8.543819 6.312704 8.506347 1.081126 45 H 9.044458 2.739169 11.398098 2.167361 9.464749 46 H 7.355886 4.052177 8.908171 2.149809 7.012013 47 H 10.756796 5.081670 13.250628 3.414228 10.792893 48 H 9.401374 5.912173 11.199388 3.414594 8.738089 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831301 6.158582 8.101230 7.540697 8.419296 33 H 5.748493 4.955018 6.845153 6.191561 7.043426 34 H 7.105774 6.517313 8.320312 7.822352 8.644699 35 H 6.274514 4.732314 7.219797 5.922365 7.075728 36 H 7.724098 6.403935 8.788616 7.649010 8.763134 37 H 6.545838 5.588512 7.650704 6.845986 7.788868 38 H 6.976204 5.284891 7.825308 6.356775 7.562079 39 H 8.873774 7.083557 9.761692 8.160687 9.451006 40 H 11.185449 10.275710 12.424300 11.608913 12.626331 41 H 11.282036 9.554940 12.219790 10.638453 11.933704 42 H 9.200126 8.519026 10.305975 9.700960 10.541342 43 H 2.926829 4.330351 4.266013 5.333067 5.313735 44 H 9.627657 8.138447 10.322370 8.943310 10.013864 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360233 3.261288 0.000000 34 H 10.004849 2.627893 1.778622 0.000000 35 H 8.321066 3.063828 4.280474 4.770095 0.000000 36 H 10.046852 2.501898 4.734406 4.553633 1.775594 37 H 9.103462 2.479984 4.867472 4.902671 1.773903 38 H 8.727061 4.050848 2.614621 3.474773 3.505337 39 H 10.601278 4.328445 4.554870 4.594173 3.571132 40 H 13.986248 4.506062 6.160590 4.657541 6.465949 41 H 13.081725 5.815112 6.625922 6.127891 5.585109 42 H 11.807036 4.952248 3.590984 2.557400 6.882579 43 H 6.651466 5.161605 4.726986 5.455463 5.940456 44 H 10.980855 7.016897 4.779593 5.204778 7.178612 45 H 4.589837 6.865256 5.949628 7.126965 6.738442 46 H 4.605449 5.591471 4.473839 6.014521 3.875163 47 H 2.681002 8.979100 7.730194 9.157817 8.238948 48 H 2.681835 8.067397 6.681163 8.342837 6.136900 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011373 4.837635 0.000000 39 H 3.188713 4.731880 2.441005 0.000000 40 H 4.965880 6.162578 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468535 7.228918 4.533690 5.383242 4.731130 43 H 6.825908 5.584486 6.724308 8.405205 9.385451 44 H 7.340230 8.396047 3.701842 4.740043 7.225436 45 H 8.033175 6.757053 7.503339 9.377400 11.222591 46 H 5.574965 4.975964 4.378433 6.068880 9.523828 47 H 9.773753 8.564607 8.853816 10.817860 13.325065 48 H 7.894788 7.258470 6.438874 8.133594 11.950424 41 42 43 44 45 41 H 0.000000 42 H 6.271370 0.000000 43 H 10.535917 7.681636 0.000000 44 H 5.907863 4.172553 9.360541 0.000000 45 H 11.718151 9.246266 2.263643 10.105987 0.000000 46 H 8.539460 7.974145 4.802552 7.399628 4.301879 47 H 13.269395 11.114756 4.714019 11.244639 2.454478 48 H 10.582761 10.102225 6.354466 8.905805 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2288388448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2158 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 1635 725. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 2 cycles NFock= 2 Conv=0.52D-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 0.000000544 -0.000002210 -0.000001638 2 9 0.000000346 -0.000002018 -0.000000493 3 9 -0.000000039 0.000000388 -0.000000076 4 8 -0.000000193 0.000001067 0.000000442 5 7 -0.000000135 -0.000000906 0.000002138 6 7 0.000000185 -0.000000012 -0.000001077 7 7 -0.000000405 0.000000123 0.000002821 8 7 -0.000000416 -0.000001031 0.000003898 9 7 -0.000000253 0.000002547 -0.000000080 10 6 -0.000000007 -0.000000032 0.000000047 11 6 0.000000238 -0.000000388 -0.000001243 12 6 0.000000004 -0.000001058 0.000000975 13 6 -0.000000011 0.000000041 0.000000045 14 6 0.000000175 0.000000726 -0.000002104 15 6 0.000000166 -0.000000736 -0.000001164 16 6 0.000000167 -0.000000908 -0.000000265 17 6 -0.000000189 0.000001155 0.000000273 18 6 0.000000298 -0.000000655 -0.000001060 19 6 0.000000159 -0.000000838 -0.000000274 20 6 -0.000000190 0.000001287 0.000000238 21 6 -0.000000170 -0.000001615 0.000002864 22 6 0.000000435 -0.000001825 -0.000001465 23 6 -0.000000049 0.000000282 -0.000000064 24 6 0.000000111 0.000000027 -0.000000923 25 6 -0.000000513 -0.000000032 0.000003840 26 6 0.000000195 -0.000000520 -0.000001070 27 6 -0.000000078 0.000001217 -0.000000487 28 6 0.000000123 0.000000142 -0.000000917 29 6 -0.000000164 0.000001877 -0.000000259 30 6 -0.000000048 0.000001343 -0.000000499 31 6 -0.000000437 0.000001918 -0.000000131 32 1 0.000000356 -0.000001116 -0.000001545 33 1 0.000000003 -0.000001102 0.000001043 34 1 0.000000173 -0.000001972 0.000000694 35 1 0.000000047 0.000001506 -0.000001830 36 1 0.000000160 0.000000993 -0.000002141 37 1 0.000000346 0.000000481 -0.000003018 38 1 -0.000000322 0.000001063 0.000001308 39 1 -0.000000334 0.000001919 0.000000482 40 1 0.000000279 -0.000001615 -0.000000504 41 1 -0.000000342 0.000002142 0.000000424 42 1 -0.000000030 -0.000002502 0.000002621 43 1 0.000000532 -0.000002507 -0.000001604 44 1 -0.000000700 0.000000677 0.000004502 45 1 0.000000382 -0.000001448 -0.000001394 46 1 -0.000000175 0.000001648 -0.000000380 47 1 0.000000163 -0.000000315 -0.000000990 48 1 -0.000000386 0.000002794 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004502 RMS 0.000001237 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 0.000000022 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 Trust test= 0.00D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00240 0.00334 0.00466 0.00502 Eigenvalues --- 0.00733 0.00961 0.01297 0.01375 0.01473 Eigenvalues --- 0.01745 0.01780 0.01866 0.02000 0.02017 Eigenvalues --- 0.02081 0.02089 0.02107 0.02118 0.02129 Eigenvalues --- 0.02134 0.02146 0.02162 0.02171 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02255 0.02388 Eigenvalues --- 0.02445 0.02505 0.02892 0.03774 0.04202 Eigenvalues --- 0.04758 0.04906 0.05389 0.05509 0.05518 Eigenvalues --- 0.05621 0.05840 0.05868 0.06517 0.07201 Eigenvalues --- 0.08014 0.08252 0.08258 0.09423 0.12476 Eigenvalues --- 0.14304 0.15343 0.15407 0.15980 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16026 0.16079 0.16115 0.16200 0.17198 Eigenvalues --- 0.18073 0.18881 0.19673 0.20355 0.21958 Eigenvalues --- 0.22347 0.22703 0.22977 0.23916 0.23931 Eigenvalues --- 0.24067 0.24338 0.24855 0.24966 0.25004 Eigenvalues --- 0.25204 0.25412 0.25766 0.26053 0.26386 Eigenvalues --- 0.26876 0.27693 0.28484 0.29227 0.30606 Eigenvalues --- 0.31093 0.31644 0.32597 0.34293 0.34420 Eigenvalues --- 0.34544 0.34648 0.34701 0.34827 0.35099 Eigenvalues --- 0.35240 0.35434 0.35464 0.35500 0.35533 Eigenvalues --- 0.35618 0.35667 0.35725 0.35918 0.36071 Eigenvalues --- 0.36118 0.40703 0.41118 0.41280 0.41678 Eigenvalues --- 0.42007 0.42749 0.43923 0.44272 0.45010 Eigenvalues --- 0.45609 0.46147 0.46459 0.46850 0.47153 Eigenvalues --- 0.47176 0.48067 0.48379 0.49421 0.50632 Eigenvalues --- 0.51317 0.53128 0.53750 0.55124 0.59399 Eigenvalues --- 0.62197 0.63133 1.25468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.36922489D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.17761509D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 -0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 0.00000 0.00000 0.00000 0.00000 2.62617 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 -0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 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1.86957 A21 1.95469 -0.00000 0.00000 -0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 -0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A28 2.10926 0.00000 0.00000 0.00000 0.00000 2.10926 A29 2.02754 0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89607 0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 0.00000 0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10678 0.00000 0.00000 0.00000 0.00000 2.10678 A38 2.19722 -0.00000 0.00000 -0.00000 -0.00000 2.19722 A39 2.08116 -0.00000 0.00000 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0.00000 -3.06138 D47 1.12176 -0.00000 0.00000 0.00000 0.00000 1.12176 D48 -3.09849 -0.00000 0.00000 0.00000 0.00000 -3.09849 D49 0.04856 0.00000 0.00000 0.00000 0.00000 0.04856 D50 1.12793 0.00000 0.00000 -0.00000 -0.00000 1.12793 D51 -2.00821 0.00000 0.00000 0.00000 0.00000 -2.00821 D52 -0.98776 -0.00000 0.00000 0.00000 0.00000 -0.98776 D53 2.15930 -0.00000 0.00000 0.00000 0.00000 2.15930 D54 1.12767 0.00000 0.00000 -0.00000 -0.00000 1.12767 D55 -0.97696 0.00000 0.00000 -0.00000 -0.00000 -0.97696 D56 -3.06423 0.00000 0.00000 -0.00000 -0.00000 -3.06423 D57 -1.08048 -0.00000 0.00000 -0.00000 -0.00000 -1.08048 D58 3.09807 -0.00000 0.00000 -0.00000 -0.00000 3.09807 D59 1.01080 -0.00000 0.00000 -0.00000 -0.00000 1.01080 D60 -3.12103 -0.00000 0.00000 -0.00000 -0.00000 -3.12103 D61 1.05753 -0.00000 0.00000 -0.00000 -0.00000 1.05752 D62 -1.02974 -0.00000 0.00000 -0.00000 -0.00000 -1.02974 D63 1.96421 0.00000 0.00000 -0.00000 -0.00000 1.96421 D64 -1.21631 -0.00000 0.00000 -0.00001 -0.00001 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3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D84 -0.00770 -0.00000 0.00000 -0.00000 -0.00000 -0.00770 D85 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D86 -3.13793 -0.00000 0.00000 0.00000 0.00000 -3.13793 D87 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D89 -3.07026 0.00000 0.00000 0.00005 0.00005 -3.07021 D90 0.07206 0.00000 0.00000 0.00004 0.00004 0.07211 D91 0.07444 0.00000 0.00000 0.00005 0.00005 0.07448 D92 -3.06643 0.00000 0.00000 0.00005 0.00005 -3.06638 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00177 D95 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D97 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D98 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D99 -0.00168 0.00000 0.00000 -0.00000 -0.00000 -0.00168 D100 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D101 -3.13781 -0.00000 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0.00000 -0.00000 -0.00000 3.13859 D120 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.464465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759264 -1.788617 2.573332 2 9 0 -3.574817 -1.117915 1.751761 3 9 0 -7.052543 -1.122876 -1.405412 4 8 0 -0.882029 0.262061 -1.288564 5 7 0 -2.111507 2.063640 0.702090 6 7 0 1.548882 -1.025120 0.243738 7 7 0 -1.791317 2.766980 -0.420137 8 7 0 -3.438904 3.816357 0.722270 9 7 0 8.657587 1.019051 -1.649286 10 6 0 -1.570866 -0.221839 -0.151412 11 6 0 -0.894435 -1.581156 0.257383 12 6 0 -1.432242 0.809489 1.004707 13 6 0 -3.057709 -0.467874 -0.480328 14 6 0 -0.816472 -2.551473 -0.935743 15 6 0 0.477238 -1.408279 0.870474 16 6 0 -3.986465 -0.899729 0.471614 17 6 0 -3.548643 -0.270461 -1.777059 18 6 0 2.662383 -0.996684 1.066528 19 6 0 -5.327287 -1.127112 0.195720 20 6 0 -4.886918 -0.485097 -2.106419 21 6 0 -3.094691 2.706121 1.362919 22 6 0 2.421635 -1.379276 2.364925 23 6 0 -5.754501 -0.909992 -1.108746 24 6 0 3.956496 -0.572111 0.501941 25 6 0 -2.618363 3.803194 -0.360775 26 6 0 5.141228 -0.601705 1.260301 27 6 0 4.020722 -0.122651 -0.829225 28 6 0 6.349496 -0.193931 0.713179 29 6 0 5.224550 0.287040 -1.387261 30 6 0 6.400548 0.255134 -0.618697 31 6 0 7.645243 0.676357 -1.187531 32 1 0 -1.536837 -2.021088 1.024859 33 1 0 -0.372165 1.022291 1.156663 34 1 0 -1.858028 0.424835 1.930456 35 1 0 -0.164091 -2.148544 -1.711263 36 1 0 -1.808304 -2.720580 -1.361876 37 1 0 -0.415539 -3.514104 -0.607291 38 1 0 -1.063162 1.220979 -1.357157 39 1 0 -2.850958 0.053133 -2.539708 40 1 0 -6.007480 -1.459896 0.969964 41 1 0 -5.254760 -0.328890 -3.113866 42 1 0 -3.515342 2.339373 2.288436 43 1 0 3.110590 -1.440087 3.194199 44 1 0 -2.621742 4.570508 -1.122387 45 1 0 5.125919 -0.950509 2.287079 46 1 0 3.111256 -0.098490 -1.417156 47 1 0 7.255702 -0.222421 1.308110 48 1 0 5.260977 0.632780 -2.414567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461958 0.000000 3 F 8.791925 4.697058 0.000000 4 O 4.670477 4.289407 6.325105 0.000000 5 N 5.155846 3.655869 6.245742 2.952965 0.000000 6 N 2.575545 5.341819 8.758640 3.148668 4.811338 7 N 6.018287 4.794832 6.616816 2.802782 1.362571 8 N 7.243395 5.042357 6.479309 4.818100 2.198729 9 N 9.386001 12.874993 15.857349 9.576399 11.072195 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395092 2.405733 3.868277 12 C 3.743452 2.977181 6.413307 2.421054 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949911 14 C 3.921543 4.109286 6.414831 2.836327 5.065459 15 C 1.767462 4.156937 7.871386 3.049440 4.334072 16 C 5.265860 1.362291 3.601924 3.753066 3.514277 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275898 10.025278 4.437764 5.682290 19 C 6.567856 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699648 21 C 6.043239 3.873625 6.163560 4.230800 1.347638 22 C 1.724666 6.033383 10.200061 5.191932 5.930267 23 C 7.533844 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653798 11.186612 5.226191 6.618753 25 C 7.161404 5.440122 6.709649 4.051577 2.100627 26 C 4.725931 8.745138 12.492625 6.597152 7.747116 27 C 4.998994 8.083579 11.133268 4.939227 6.687976 28 C 6.103596 10.021196 13.600221 7.517303 8.757015 29 C 6.319291 9.447551 12.357800 6.107428 7.831949 30 C 6.796326 10.344671 13.546346 7.313323 8.801718 31 C 8.224166 11.736635 14.809107 8.537928 10.034410 32 H 2.779189 2.344668 6.093932 3.315639 4.137563 33 H 3.344889 3.897640 7.469499 2.610947 2.077584 34 H 3.487531 2.315032 6.364465 3.367663 2.063690 35 H 4.397714 4.968680 6.971105 2.550514 5.230602 36 H 4.790284 3.922224 5.482389 3.124020 5.219257 37 H 3.804448 4.613880 7.099633 3.865380 5.975116 38 H 5.275191 4.630789 6.431848 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342156 3.885638 40 H 6.961872 2.577986 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492337 42 H 5.949262 3.499199 6.176041 4.903518 2.136183 43 H 2.456763 6.846830 11.160032 6.239669 6.764392 44 H 8.094937 6.444162 7.219884 4.649401 3.142203 45 H 4.455564 8.718796 12.727103 7.095843 7.998601 46 H 4.930759 7.468924 10.215298 4.011590 6.036825 47 H 6.801284 10.876528 14.591090 8.555706 9.661156 48 H 7.141969 9.924438 12.478922 6.256344 8.131078 6 7 8 9 10 6 N 0.000000 7 N 5.096830 0.000000 8 N 6.967561 2.262925 0.000000 9 N 7.635172 10.665160 12.640186 0.000000 10 C 3.245649 3.008961 4.534304 10.411757 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572392 12 C 3.582173 2.447628 3.625978 10.435144 1.555464 13 C 4.696326 3.474428 4.466116 11.866995 1.542537 14 C 3.052185 5.431584 7.083461 10.149658 2.571280 15 C 1.299242 4.923902 6.531076 8.897147 2.578105 16 C 5.541455 4.365621 4.754379 12.963486 2.585114 17 C 5.535151 3.762377 4.791740 12.274820 2.560604 18 C 1.384802 6.017540 7.778791 6.883408 4.472602 19 C 6.877093 5.295878 5.318001 14.268383 3.879525 20 C 6.872727 4.796071 5.347965 13.635433 3.858439 21 C 6.061147 2.209475 1.327229 12.248903 3.631555 22 C 2.320896 6.534292 8.002427 7.794418 4.859185 23 C 7.428451 5.449875 5.572521 14.550658 4.346590 24 C 2.463430 6.710969 8.602275 5.409236 5.576853 25 C 6.406558 1.327129 1.358841 11.685836 4.164370 26 C 3.757343 7.888731 9.665785 4.843276 6.869457 27 C 2.841776 6.503623 8.577234 4.845255 5.633394 28 C 4.894603 8.736374 10.578056 3.518501 7.967461 29 C 4.229948 7.503853 9.589663 3.519977 6.925602 30 C 5.091316 8.570615 10.549660 2.596133 7.999331 31 C 6.489158 9.695786 11.677554 1.164258 9.317563 32 H 3.335231 5.007830 6.146965 10.969037 2.149900 33 H 2.952244 2.746676 4.171378 9.455674 2.166980 34 H 4.068713 3.318942 3.932086 11.124109 2.198823 35 H 2.831676 5.336407 7.226792 9.373340 2.850324 36 H 4.089411 5.567807 7.052238 11.117658 2.786630 37 H 3.283023 6.432714 8.040157 10.195923 3.518752 38 H 3.798763 1.948931 4.087072 9.727233 1.947641 39 H 5.316841 3.602830 5.014782 11.583283 2.723637 40 H 7.603620 6.129836 5.873481 15.101981 4.740655 41 H 7.618910 5.369919 5.932651 14.054015 4.728495 42 H 6.414590 3.239055 2.154112 12.861924 4.036539 43 H 3.363978 7.402129 8.754228 7.763754 5.881605 44 H 7.111360 2.106056 2.153894 11.836964 5.001371 45 H 4.120194 8.306437 9.926119 5.643298 7.164087 46 H 2.461346 5.765430 7.925135 5.662558 4.851762 47 H 5.860461 9.683590 11.446813 3.500390 8.946425 48 H 4.857454 7.633309 9.780738 3.503115 7.247505 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542315 2.545414 0.000000 14 C 1.539852 3.929451 3.093854 0.000000 15 C 1.512367 2.929613 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841584 4.510251 17 C 3.591893 3.658370 1.400535 3.657264 4.950937 18 C 3.694222 4.475716 5.949106 4.304520 2.232197 19 C 4.456471 4.424508 2.458174 4.863791 5.850373 20 C 4.767475 4.825956 2.447544 4.712634 6.203896 21 C 4.944095 2.547404 3.670582 6.173850 5.470784 22 C 3.934312 4.636081 6.240940 4.770094 2.452530 23 C 5.092839 5.109328 2.804116 5.206584 6.557452 24 C 4.960798 5.585703 7.083417 5.363397 3.597253 25 C 5.687291 3.497670 4.295270 6.630173 6.185320 26 C 6.196321 6.728097 8.382736 6.642168 4.749245 27 C 5.240871 5.828122 7.095428 5.413776 4.134984 28 C 7.389633 7.851578 9.486570 7.721920 5.998566 29 C 6.605830 7.092767 8.365898 6.689916 5.523445 30 C 7.573391 8.018437 9.486860 7.750028 6.330100 31 C 8.950433 9.339398 10.787149 9.059962 7.743474 32 H 1.093270 2.832581 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165016 2.590572 34 H 2.784184 1.089157 2.836907 4.261261 3.152355 35 H 2.175063 4.211254 3.565512 1.090588 2.761279 36 H 2.180698 4.266559 2.722650 1.092666 3.453871 37 H 2.171012 4.725006 4.034439 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803924 3.774675 39 H 3.784521 3.892006 2.134301 3.673664 4.984170 40 H 5.163884 5.107262 3.433453 5.636473 6.485687 41 H 5.652073 5.733254 3.432473 5.420562 7.063700 42 H 5.134673 2.885795 3.969398 6.449775 5.656519 43 H 4.968402 5.521936 7.245361 5.806325 3.512157 44 H 6.536843 4.481596 5.097803 7.349587 7.022896 45 H 6.384516 6.910249 8.652355 6.947063 4.881246 46 H 4.587804 5.228118 6.250618 4.655741 3.726506 47 H 8.329161 8.754271 10.470206 8.695939 6.895314 48 H 7.066111 7.518101 8.611229 7.018673 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676114 6.869515 0.000000 19 C 1.387669 2.790929 8.038044 0.000000 20 C 2.762062 1.394821 8.204953 2.430216 0.000000 21 C 3.819927 4.350354 6.851461 4.586994 5.043040 22 C 6.699130 7.350491 1.374835 8.050766 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949772 7.849327 1.474364 9.305398 9.220470 25 C 4.968104 4.412023 7.277521 5.652953 5.155876 26 C 9.166549 9.211358 2.517584 10.535615 10.578851 27 C 8.149299 7.629910 2.490562 9.457522 9.006033 28 C 10.362847 10.206875 3.789996 11.725436 11.588438 29 C 9.471359 8.799526 3.772762 10.763221 10.166374 30 C 10.507736 10.030177 4.287296 11.837060 11.409125 31 C 11.854680 11.249315 5.719156 13.170134 12.619365 32 H 2.750309 3.868178 4.322568 3.981730 4.836032 33 H 4.150496 4.513086 3.645939 5.486035 5.770867 34 H 2.900506 4.133676 4.816763 4.177751 5.128207 35 H 4.575482 3.871268 4.126968 5.598080 5.022777 36 H 3.379581 3.033848 5.371779 4.165151 3.876801 37 H 4.555273 4.658961 4.314241 5.519767 5.604953 38 H 4.048148 2.928878 4.967088 5.109571 4.253610 39 H 3.356394 1.083103 6.671131 3.873984 2.150015 40 H 2.155607 3.873857 8.682765 1.082987 3.416141 41 H 3.845789 2.168249 8.977906 3.405257 1.083817 42 H 3.743605 4.831210 7.126473 4.436116 5.401259 43 H 7.620541 8.392068 2.219116 8.960279 9.642027 44 H 5.858907 4.972195 7.981663 6.443621 5.626587 45 H 9.291611 9.603526 2.749707 10.661824 10.944237 46 H 7.388307 6.671833 2.678978 8.652655 8.037122 47 H 11.293573 11.236300 4.664378 12.664418 12.616308 48 H 9.807844 8.878720 4.639598 11.046364 10.213930 21 22 23 24 25 21 C 0.000000 22 C 6.937171 0.000000 23 C 5.124451 8.895832 0.000000 24 C 7.823511 2.545196 9.849464 0.000000 25 C 2.097994 7.725867 5.710425 7.944580 0.000000 26 C 8.875956 3.036609 11.154565 1.406973 9.068752 27 C 7.964707 3.786658 9.810863 1.406464 7.727170 28 C 9.900764 4.422827 12.261276 2.431890 9.876886 29 C 9.089842 4.971101 11.047625 2.432116 8.656113 30 C 10.004684 5.234982 12.220593 2.813104 9.695154 31 C 11.223677 6.643166 13.493549 4.244979 10.761145 32 H 4.988757 4.228144 4.855460 5.705233 6.083744 33 H 3.207799 3.877208 6.151044 4.659193 3.883484 34 H 2.656257 4.664665 5.118693 6.069864 4.152248 35 H 6.450332 4.888053 5.757579 4.935854 6.578028 36 H 6.207123 5.794871 4.349111 6.428270 6.649664 37 H 7.053424 4.630455 5.961323 5.385202 7.645656 38 H 3.705613 5.723550 5.158625 5.645209 3.174786 39 H 4.725278 7.342170 3.377251 7.482244 4.343364 40 H 5.098475 8.544144 2.165047 10.014391 6.399774 41 H 5.823984 9.489337 2.146608 9.898508 5.621763 42 H 1.080756 7.005847 5.207020 8.215635 3.156844 43 H 7.684409 1.079839 9.868443 2.952489 8.541121 44 H 3.142668 8.543823 6.312705 8.506361 1.081126 45 H 9.044526 2.739170 11.398106 2.167361 9.464816 46 H 7.355844 4.052175 8.908159 2.149809 7.011963 47 H 10.756859 5.081670 13.250635 3.414228 10.792957 48 H 9.401348 5.912172 11.199378 3.414594 8.738054 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831298 6.158584 8.101228 7.540699 8.419296 33 H 5.748530 4.955008 6.845188 6.191556 7.043442 34 H 7.105806 6.517306 8.320341 7.822349 8.644712 35 H 6.274497 4.732325 7.219782 5.922373 7.075723 36 H 7.724082 6.403944 8.788601 7.649017 8.763130 37 H 6.545809 5.588525 7.650678 6.845995 7.788858 38 H 6.976224 5.284878 7.825328 6.356766 7.562086 39 H 8.873776 7.083547 9.761693 8.160678 9.451002 40 H 11.185458 10.275706 12.424309 11.608910 12.626334 41 H 11.282036 9.554930 12.219789 10.638444 11.933699 42 H 9.200174 8.519016 10.306022 9.700955 10.541363 43 H 2.926830 4.330348 4.266014 5.333064 5.313734 44 H 9.627703 8.138428 10.322416 8.943296 10.013884 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360248 3.261286 0.000000 34 H 10.004862 2.627890 1.778622 0.000000 35 H 8.321061 3.063828 4.280478 4.770096 0.000000 36 H 10.046847 2.501897 4.734408 4.553631 1.775594 37 H 9.103452 2.479984 4.867473 4.902670 1.773903 38 H 8.727067 4.050847 2.614621 3.474774 3.505339 39 H 10.601275 4.328446 4.554870 4.594174 3.571128 40 H 13.986251 4.506062 6.160591 4.657543 6.465942 41 H 13.081719 5.815112 6.625922 6.127893 5.585101 42 H 11.807058 4.952244 3.590985 2.557400 6.882578 43 H 6.651464 5.161606 4.726990 5.455469 5.940455 44 H 10.980876 7.016895 4.779593 5.204777 7.178612 45 H 4.589837 6.865250 5.949682 7.127010 6.738415 46 H 4.605448 5.591475 4.473803 6.014495 3.875193 47 H 2.681001 8.979097 7.730239 9.157856 8.238926 48 H 2.681835 8.067400 6.681145 8.342823 6.136918 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011377 4.837636 0.000000 39 H 3.188713 4.731879 2.441005 0.000000 40 H 4.965871 6.162573 6.086777 4.956883 0.000000 41 H 4.546175 6.312414 4.801835 2.500773 4.303885 42 H 6.468530 7.228915 4.533689 5.383241 4.731127 43 H 6.825907 5.584483 6.724307 8.405203 9.385458 44 H 7.340231 8.396046 3.701841 4.740044 7.225436 45 H 8.033149 6.757008 7.503369 9.377406 11.222604 46 H 5.574987 4.976000 4.378398 6.068864 9.523818 47 H 9.773732 8.564571 8.853844 10.817865 13.325077 48 H 7.894803 7.258493 6.438853 8.133581 11.950417 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535916 7.681647 0.000000 44 H 5.907865 4.172553 9.360544 0.000000 45 H 11.718154 9.246336 2.263648 10.106055 0.000000 46 H 8.539446 7.974107 4.802548 7.399574 4.301878 47 H 13.269396 11.114820 4.714021 11.244704 2.454479 48 H 10.582748 10.102201 6.354462 8.905767 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286274909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1456 731. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000428 -0.000002303 -0.000001563 2 9 0.000000318 -0.000002008 -0.000000505 3 9 -0.000000091 0.000000390 -0.000000097 4 8 -0.000000188 0.000000960 0.000000392 5 7 -0.000000363 -0.000000905 0.000002404 6 7 -0.000000050 -0.000000102 -0.000000823 7 7 -0.000000315 0.000000290 0.000002639 8 7 -0.000000254 -0.000001256 0.000003937 9 7 -0.000000520 0.000002467 0.000000049 10 6 0.000000006 -0.000000184 0.000000135 11 6 0.000000155 -0.000000221 -0.000001184 12 6 0.000000077 -0.000001213 0.000000929 13 6 -0.000000016 0.000000074 -0.000000030 14 6 0.000000220 0.000000716 -0.000002131 15 6 0.000000610 -0.000000674 -0.000001468 16 6 0.000000169 -0.000000942 -0.000000133 17 6 -0.000000204 0.000001167 0.000000237 18 6 0.000000088 -0.000000655 -0.000001356 19 6 0.000000063 -0.000000829 -0.000000377 20 6 -0.000000272 0.000001272 0.000000241 21 6 -0.000000181 -0.000001543 0.000002902 22 6 0.000000423 -0.000001853 -0.000001332 23 6 0.000000099 0.000000296 0.000000045 24 6 0.000000149 0.000000005 -0.000000852 25 6 -0.000000604 0.000000069 0.000003773 26 6 0.000000363 -0.000000482 -0.000001080 27 6 -0.000000136 0.000001263 -0.000000644 28 6 -0.000000012 0.000000118 -0.000000863 29 6 -0.000000152 0.000001846 -0.000000239 30 6 -0.000000167 0.000001310 -0.000000410 31 6 0.000000039 0.000002066 -0.000000375 32 1 0.000000376 -0.000001122 -0.000001523 33 1 0.000000021 -0.000001066 0.000001054 34 1 0.000000131 -0.000001979 0.000000692 35 1 0.000000037 0.000001507 -0.000001803 36 1 0.000000152 0.000000986 -0.000002145 37 1 0.000000339 0.000000486 -0.000003030 38 1 -0.000000312 0.000001149 0.000001301 39 1 -0.000000286 0.000001929 0.000000470 40 1 0.000000312 -0.000001609 -0.000000496 41 1 -0.000000344 0.000002149 0.000000415 42 1 -0.000000001 -0.000002471 0.000002572 43 1 0.000000612 -0.000002476 -0.000001522 44 1 -0.000000699 0.000000687 0.000004488 45 1 0.000000369 -0.000001432 -0.000001342 46 1 -0.000000177 0.000001620 -0.000000374 47 1 0.000000176 -0.000000288 -0.000000972 48 1 -0.000000388 0.000002792 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004488 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000048 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= 2.32D-11 DEPred=-4.46D-12 R=-5.19D+00 Trust test=-5.19D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00240 0.00338 0.00455 0.00500 Eigenvalues --- 0.00733 0.00960 0.01295 0.01383 0.01472 Eigenvalues --- 0.01745 0.01786 0.01875 0.02000 0.02018 Eigenvalues --- 0.02081 0.02088 0.02109 0.02118 0.02129 Eigenvalues --- 0.02134 0.02146 0.02162 0.02172 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02256 0.02388 Eigenvalues --- 0.02444 0.02493 0.02894 0.03773 0.04241 Eigenvalues --- 0.04756 0.04909 0.05377 0.05503 0.05517 Eigenvalues --- 0.05621 0.05836 0.05866 0.06520 0.07205 Eigenvalues --- 0.07996 0.08255 0.08286 0.09421 0.12481 Eigenvalues --- 0.14308 0.15337 0.15389 0.15980 0.15998 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16009 Eigenvalues --- 0.16023 0.16077 0.16117 0.16193 0.17198 Eigenvalues --- 0.18084 0.18907 0.19685 0.20256 0.21960 Eigenvalues --- 0.22352 0.22699 0.23019 0.23900 0.23967 Eigenvalues --- 0.24064 0.24342 0.24833 0.24945 0.24999 Eigenvalues --- 0.25197 0.25407 0.25764 0.26034 0.26391 Eigenvalues --- 0.26868 0.27680 0.28469 0.29200 0.30633 Eigenvalues --- 0.31090 0.31665 0.32578 0.34291 0.34419 Eigenvalues --- 0.34545 0.34649 0.34704 0.34827 0.35099 Eigenvalues --- 0.35214 0.35434 0.35462 0.35498 0.35533 Eigenvalues --- 0.35618 0.35669 0.35724 0.35914 0.36083 Eigenvalues --- 0.36111 0.40779 0.41157 0.41280 0.41681 Eigenvalues --- 0.42031 0.42755 0.43927 0.44267 0.44961 Eigenvalues --- 0.45620 0.46146 0.46444 0.46816 0.47154 Eigenvalues --- 0.47166 0.48032 0.48534 0.49460 0.50715 Eigenvalues --- 0.51312 0.53135 0.53721 0.55125 0.59406 Eigenvalues --- 0.62266 0.63274 1.25602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.51811841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.90230825D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62617 -0.00000 0.00000 -0.00000 -0.00000 2.62617 R35 2.04655 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2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 -0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 -0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A11 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 -0.00000 0.00000 -0.00000 -0.00000 1.91943 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 0.00000 0.00000 0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 0.00000 0.00000 1.97877 A17 1.85209 0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A19 1.89665 -0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A25 1.94201 -0.00000 0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 0.00000 0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 -0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 0.00000 0.00000 0.00000 0.00000 2.02754 A30 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 0.00000 -0.00000 -0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A35 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 0.00000 0.00000 0.00000 0.00000 2.19722 A39 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A40 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 A41 2.16160 -0.00000 0.00000 -0.00000 -0.00000 2.16160 A42 2.13325 -0.00000 0.00000 -0.00000 -0.00000 2.13325 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A45 1.99831 -0.00000 0.00000 -0.00000 -0.00000 1.99830 A46 2.07621 0.00000 0.00000 -0.00000 -0.00000 2.07621 A47 2.20867 -0.00000 0.00000 0.00000 0.00000 2.20867 A48 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 A49 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A52 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A55 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A56 2.20966 0.00000 0.00000 -0.00000 -0.00000 2.20966 A57 1.92725 -0.00000 0.00000 0.00000 0.00000 1.92725 A58 2.10459 0.00000 0.00000 -0.00000 -0.00000 2.10459 A59 2.25133 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A61 2.08476 -0.00000 0.00000 -0.00000 -0.00000 2.08476 A62 2.12950 0.00000 0.00000 0.00000 0.00000 2.12950 A63 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A64 2.08811 0.00000 0.00000 -0.00000 -0.00000 2.08810 A65 2.06964 -0.00000 0.00000 -0.00000 -0.00000 2.06964 A66 2.00372 -0.00000 0.00000 -0.00000 -0.00000 2.00372 A67 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A68 2.15642 0.00000 0.00000 0.00000 0.00000 2.15642 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10039 -0.00000 0.00000 0.00000 0.00000 2.10039 A71 2.07156 0.00000 0.00000 -0.00000 -0.00000 2.07156 A72 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A75 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A76 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A77 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A78 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A79 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A80 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A83 2.09846 -0.00000 0.00000 0.00000 0.00000 2.09846 A84 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 A85 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.11370 0.00000 0.00000 0.00001 0.00001 3.11370 D3 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D4 3.13499 -0.00000 0.00000 0.00001 0.00001 3.13500 D5 -2.79323 0.00000 0.00000 0.00000 0.00000 -2.79323 D6 -0.71566 -0.00000 0.00000 0.00000 0.00000 -0.71566 D7 1.40947 -0.00000 0.00000 0.00000 0.00000 1.40947 D8 3.12109 -0.00000 0.00000 0.00000 0.00000 3.12109 D9 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D10 -0.99103 -0.00000 0.00000 0.00000 0.00000 -0.99103 D11 1.09866 0.00000 0.00000 0.00000 0.00000 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0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D86 -3.13793 0.00000 0.00000 -0.00001 -0.00001 -3.13794 D87 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00068 -0.00000 0.00000 -0.00001 -0.00001 0.00067 D89 -3.07021 -0.00000 0.00000 -0.00010 -0.00010 -3.07031 D90 0.07211 -0.00000 0.00000 -0.00010 -0.00010 0.07201 D91 0.07448 -0.00000 0.00000 -0.00010 -0.00010 0.07438 D92 -3.06638 -0.00000 0.00000 -0.00010 -0.00010 -3.06648 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D95 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D97 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D98 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D99 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D100 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13782 D102 0.00918 -0.00000 0.00000 -0.00001 -0.00001 0.00917 D103 0.00306 0.00000 0.00000 -0.00001 -0.00001 0.00306 D104 -3.13313 -0.00000 0.00000 -0.00001 -0.00001 -3.13314 D105 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13850 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D108 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14115 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D111 3.13458 0.00000 0.00000 0.00001 0.00001 3.13459 D112 -0.00439 0.00000 0.00000 0.00001 0.00001 -0.00438 D113 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D114 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.764511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788648 2.573313 2 9 0 -3.574813 -1.117930 1.751755 3 9 0 -7.052550 -1.122849 -1.405407 4 8 0 -0.882031 0.262064 -1.288566 5 7 0 -2.111497 2.063632 0.702105 6 7 0 1.548881 -1.025126 0.243728 7 7 0 -1.791309 2.766980 -0.420117 8 7 0 -3.438888 3.816354 0.722306 9 7 0 8.657586 1.019056 -1.649282 10 6 0 -1.570866 -0.221843 -0.151416 11 6 0 -0.894437 -1.581164 0.257367 12 6 0 -1.432235 0.809476 1.004711 13 6 0 -3.057711 -0.467871 -0.480330 14 6 0 -0.816476 -2.551471 -0.935769 15 6 0 0.477237 -1.408295 0.870458 16 6 0 -3.986465 -0.899731 0.471611 17 6 0 -3.548648 -0.270444 -1.777058 18 6 0 2.662380 -0.996693 1.066521 19 6 0 -5.327289 -1.127107 0.195719 20 6 0 -4.886925 -0.485072 -2.106415 21 6 0 -3.094676 2.706112 1.362944 22 6 0 2.421631 -1.379298 2.364914 23 6 0 -5.754506 -0.909973 -1.108743 24 6 0 3.956493 -0.572111 0.501939 25 6 0 -2.618352 3.803197 -0.360744 26 6 0 5.141204 -0.601598 1.260334 27 6 0 4.020740 -0.122751 -0.829260 28 6 0 6.349473 -0.193824 0.713214 29 6 0 5.224568 0.286941 -1.387295 30 6 0 6.400546 0.255137 -0.618695 31 6 0 7.645242 0.676361 -1.187528 32 1 0 -1.536839 -2.021102 1.024839 33 1 0 -0.372158 1.022273 1.156666 34 1 0 -1.858021 0.424816 1.930457 35 1 0 -0.164094 -2.148537 -1.711285 36 1 0 -1.808308 -2.720571 -1.361903 37 1 0 -0.415545 -3.514106 -0.607325 38 1 0 -1.063161 1.220983 -1.357151 39 1 0 -2.850964 0.053155 -2.539706 40 1 0 -6.007481 -1.459895 0.969962 41 1 0 -5.254770 -0.328853 -3.113859 42 1 0 -3.515325 2.339358 2.288460 43 1 0 3.110585 -1.440123 3.194186 44 1 0 -2.621730 4.570516 -1.122350 45 1 0 5.125880 -0.950314 2.287143 46 1 0 3.111289 -0.098668 -1.417218 47 1 0 7.255662 -0.222231 1.308174 48 1 0 5.261011 0.632601 -2.414627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461952 0.000000 3 F 8.791922 4.697057 0.000000 4 O 4.670479 4.289407 6.325104 0.000000 5 N 5.155845 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341816 8.758642 3.148669 4.811331 7 N 6.018287 4.794835 6.616813 2.802783 1.362572 8 N 7.243392 5.042360 6.479308 4.818101 2.198728 9 N 9.386003 12.874989 15.857352 9.576400 11.072186 10 C 3.912611 2.905312 5.695012 1.414839 2.498835 11 C 2.853309 3.103579 6.395094 2.405733 3.868277 12 C 3.743450 2.977182 6.413305 2.421055 1.458038 13 C 5.063443 2.381633 4.152530 2.433030 2.949912 14 C 3.921543 4.109288 6.414838 2.836325 5.065460 15 C 1.767461 4.156935 7.871388 3.049442 4.334070 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762794 3.695884 18 C 2.553327 6.275892 10.025279 4.437764 5.682279 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043235 3.873629 6.163560 4.230801 1.347638 22 C 1.724666 6.033376 10.200058 5.191933 5.930257 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999106 7.653792 11.186613 5.226190 6.618739 25 C 7.161402 5.440125 6.709647 4.051579 2.100627 26 C 4.725931 8.745116 12.492619 6.597133 7.747048 27 C 4.998996 8.083591 11.133279 4.939252 6.688025 28 C 6.103597 10.021177 13.600215 7.517287 8.756954 29 C 6.319293 9.447561 12.357810 6.107448 7.831991 30 C 6.796328 10.344667 13.546348 7.313324 8.801707 31 C 8.224168 11.736631 14.809109 8.537929 10.034400 32 H 2.779187 2.344668 6.093934 3.315639 4.137565 33 H 3.344888 3.897641 7.469498 2.610948 2.077584 34 H 3.487528 2.315032 6.364462 3.367663 2.063690 35 H 4.397713 4.968682 6.971114 2.550513 5.230602 36 H 4.790284 3.922227 5.482398 3.124016 5.219258 37 H 3.804449 4.613881 7.099640 3.865379 5.975117 38 H 5.275192 4.630789 6.431847 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577986 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775115 5.492334 42 H 5.949256 3.499204 6.176042 4.903519 2.136183 43 H 2.456762 6.846822 11.160029 6.239671 6.764386 44 H 8.094936 6.444165 7.219882 4.649403 3.142203 45 H 4.455565 8.718761 12.727091 7.095812 7.998490 46 H 4.930761 7.468952 10.215318 4.011644 6.036934 47 H 6.801285 10.876500 14.591079 8.555680 9.661065 48 H 7.141971 9.924459 12.478939 6.256379 8.131159 6 7 8 9 10 6 N 0.000000 7 N 5.096825 0.000000 8 N 6.967553 2.262925 0.000000 9 N 7.635172 10.665153 12.640173 0.000000 10 C 3.245647 3.008962 4.534305 10.411756 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582166 2.447629 3.625978 10.435137 1.555464 13 C 4.696326 3.474429 4.466118 11.866995 1.542537 14 C 3.052188 5.431584 7.083462 10.149660 2.571280 15 C 1.299241 4.923902 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754382 12.963485 2.585114 17 C 5.535153 3.762375 4.791741 12.274823 2.560604 18 C 1.384802 6.017530 7.778777 6.883409 4.472598 19 C 6.877093 5.295877 5.318003 14.268383 3.879526 20 C 6.872730 4.796068 5.347965 13.635437 3.858439 21 C 6.061139 2.209475 1.327229 12.248891 3.631556 22 C 2.320896 6.534285 8.002414 7.794421 4.859182 23 C 7.428452 5.449873 5.572521 14.550661 4.346590 24 C 2.463431 6.710957 8.602257 5.409236 5.576850 25 C 6.406553 1.327129 1.358841 11.685826 4.164371 26 C 3.757346 7.888661 9.665700 4.843276 6.869435 27 C 2.841773 6.503680 8.577292 4.845255 5.633414 28 C 4.894605 8.736311 10.577977 3.518501 7.967442 29 C 4.229945 7.503903 9.589715 3.519977 6.925618 30 C 5.091316 8.570606 10.549645 2.596133 7.999329 31 C 6.489158 9.695778 11.677540 1.164258 9.317561 32 H 3.335231 5.007832 6.146967 10.969037 2.149900 33 H 2.952235 2.746677 4.171377 9.455666 2.166980 34 H 4.068706 3.318943 3.932086 11.124102 2.198823 35 H 2.831679 5.336407 7.226794 9.373341 2.850324 36 H 4.089414 5.567806 7.052241 11.117659 2.786629 37 H 3.283029 6.432714 8.040159 10.195927 3.518752 38 H 3.798761 1.948932 4.087073 9.727232 1.947641 39 H 5.316844 3.602828 5.014782 11.583287 2.723637 40 H 7.603620 6.129836 5.873483 15.101980 4.740655 41 H 7.618915 5.369915 5.932649 14.054021 4.728495 42 H 6.414581 3.239055 2.154112 12.861911 4.036541 43 H 3.363978 7.402126 8.754218 7.763759 5.881603 44 H 7.111356 2.106056 2.153894 11.836955 5.001373 45 H 4.120202 8.306325 9.925980 5.643297 7.164053 46 H 2.461338 5.765555 7.925262 5.662558 4.851804 47 H 5.860464 9.683495 11.446694 3.500390 8.946397 48 H 4.857450 7.633404 9.780841 3.503116 7.247533 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119243 1.398313 3.841587 4.510250 17 C 3.591894 3.658369 1.400535 3.657269 4.950939 18 C 3.694223 4.475706 5.949104 4.304525 2.232197 19 C 4.456472 4.424507 2.458174 4.863796 5.850373 20 C 4.767477 4.825954 2.447544 4.712640 6.203898 21 C 4.944096 2.547404 3.670585 6.173852 5.470782 22 C 3.934312 4.636073 6.240937 4.770097 2.452530 23 C 5.092841 5.109327 2.804115 5.206590 6.557453 24 C 4.960799 5.585692 7.083415 5.363403 3.597253 25 C 5.687291 3.497671 4.295272 6.630174 6.185320 26 C 6.196326 6.728044 8.382720 6.642200 4.749247 27 C 5.240867 5.828159 7.095444 5.413749 4.134982 28 C 7.389637 7.851532 9.486556 7.721946 5.998567 29 C 6.605827 7.092797 8.365911 6.689893 5.523443 30 C 7.573392 8.018429 9.486860 7.750031 6.330100 31 C 8.950433 9.339391 10.787149 9.059964 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165014 2.590569 34 H 2.784184 1.089157 2.836906 4.261261 3.152352 35 H 2.175063 4.211253 3.565516 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425685 2.756678 3.803922 3.774676 39 H 3.784522 3.892005 2.134301 3.673667 4.984173 40 H 5.163885 5.107262 3.433453 5.636478 6.485686 41 H 5.652075 5.733253 3.432473 5.420569 7.063703 42 H 5.134675 2.885795 3.969401 6.449778 5.656517 43 H 4.968401 5.521931 7.245359 5.806327 3.512157 44 H 6.536844 4.481596 5.097805 7.349589 7.022896 45 H 6.384527 6.910164 8.652330 6.947118 4.881252 46 H 4.587796 5.228200 6.250650 4.655681 3.726501 47 H 8.329167 8.754203 10.470184 8.695979 6.895317 48 H 7.066105 7.518158 8.611253 7.018631 6.151547 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676111 6.869515 0.000000 19 C 1.387669 2.790929 8.038041 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819930 4.350354 6.851447 4.586996 5.043040 22 C 6.699125 7.350490 1.374835 8.050762 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949769 7.849329 1.474364 9.305396 9.220472 25 C 4.968106 4.412023 7.277510 5.652954 5.155874 26 C 9.166532 9.211348 2.517585 10.535602 10.578844 27 C 8.149312 7.629925 2.490562 9.457534 9.006047 28 C 10.362832 10.206866 3.789997 11.725424 11.588432 29 C 9.471370 8.799540 3.772762 10.763232 10.166387 30 C 10.507734 10.030179 4.287297 11.837059 11.409128 31 C 11.854679 11.249318 5.719157 13.170134 12.619369 32 H 2.750309 3.868178 4.322568 3.981731 4.836033 33 H 4.150496 4.513085 3.645925 5.486035 5.770867 34 H 2.900505 4.133675 4.816752 4.177750 5.128205 35 H 4.575486 3.871274 4.126972 5.598086 5.022786 36 H 3.379586 3.033852 5.371783 4.165158 3.876807 37 H 4.555275 4.658965 4.314250 5.519771 5.604958 38 H 4.048148 2.928877 4.967085 5.109571 4.253608 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682762 1.082987 3.416141 41 H 3.845790 2.168249 8.977909 3.405257 1.083817 42 H 3.743609 4.831212 7.126458 4.436119 5.401260 43 H 7.620536 8.392068 2.219117 8.960274 9.642026 44 H 5.858909 4.972194 7.981653 6.443622 5.626585 45 H 9.291585 9.603509 2.749709 10.661803 10.944225 46 H 7.388335 6.671863 2.678978 8.652679 8.037146 47 H 11.293550 11.236285 4.664379 12.664400 12.616296 48 H 9.807865 8.878743 4.639598 11.046383 10.213951 21 22 23 24 25 21 C 0.000000 22 C 6.937158 0.000000 23 C 5.124451 8.895829 0.000000 24 C 7.823494 2.545197 9.849464 0.000000 25 C 2.097995 7.725858 5.710424 7.944565 0.000000 26 C 8.875878 3.036608 11.154557 1.406974 9.068673 27 C 7.964758 3.786662 9.810875 1.406465 7.727231 28 C 9.900693 4.422827 12.261268 2.431890 9.876813 29 C 9.089886 4.971105 11.047637 2.432116 8.656169 30 C 10.004670 5.234985 12.220594 2.813104 9.695142 31 C 11.223664 6.643169 13.493551 4.244980 10.761135 32 H 4.988759 4.228143 4.855461 5.705234 6.083746 33 H 3.207798 3.877198 6.151043 4.659179 3.883485 34 H 2.656256 4.664655 5.118691 6.069852 4.152248 35 H 6.450334 4.888056 5.757587 4.935859 6.578030 36 H 6.207127 5.794874 4.349119 6.428275 6.649665 37 H 7.053425 4.630461 5.961329 5.385212 7.645657 38 H 3.705614 5.723548 5.158624 5.645204 3.174787 39 H 4.725278 7.342170 3.377251 7.482247 4.343363 40 H 5.098478 8.544139 2.165047 10.014388 6.399774 41 H 5.823983 9.489337 2.146608 9.898512 5.621760 42 H 1.080756 7.005832 5.207021 8.215617 3.156845 43 H 7.684399 1.079839 9.868440 2.952491 8.541115 44 H 3.142669 8.543816 6.312704 8.506347 1.081126 45 H 9.044398 2.739168 11.398091 2.167362 9.464686 46 H 7.355957 4.052180 8.908182 2.149809 7.012095 47 H 10.756752 5.081669 13.250622 3.414228 10.792845 48 H 9.401436 5.912176 11.199397 3.414594 8.738162 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831303 6.158579 8.101232 7.540695 8.419296 33 H 5.748467 4.955051 6.845134 6.191591 7.043431 34 H 7.105754 6.517338 8.320297 7.822376 8.644704 35 H 6.274530 4.732294 7.219809 5.922347 7.075725 36 H 7.724112 6.403919 8.788626 7.648995 8.763132 37 H 6.545862 5.588485 7.650723 6.845961 7.788865 38 H 6.976187 5.284916 7.825294 6.356798 7.562083 39 H 8.873768 7.083564 9.761686 8.160694 9.451006 40 H 11.185444 10.275717 12.424296 11.608920 12.626333 41 H 11.282032 9.554944 12.219786 10.638457 11.933704 42 H 9.200095 8.519062 10.305951 9.700996 10.541348 43 H 2.926828 4.330355 4.266014 5.333071 5.313738 44 H 9.627622 8.138493 10.322341 8.943356 10.013872 45 H 1.084515 3.408543 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148381 3.403238 47 H 2.148754 3.878562 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360239 3.261287 0.000000 34 H 10.004854 2.627892 1.778622 0.000000 35 H 8.321063 3.063828 4.280475 4.770096 0.000000 36 H 10.046849 2.501898 4.734406 4.553632 1.775594 37 H 9.103457 2.479984 4.867472 4.902670 1.773903 38 H 8.727065 4.050847 2.614622 3.474774 3.505338 39 H 10.601278 4.328446 4.554869 4.594172 3.571134 40 H 13.986250 4.506063 6.160591 4.657542 6.465948 41 H 13.081725 5.815113 6.625921 6.127891 5.585110 42 H 11.807044 4.952247 3.590984 2.557399 6.882579 43 H 6.651469 5.161604 4.726985 5.455462 5.940456 44 H 10.980866 7.016897 4.779593 5.204778 7.178614 45 H 4.589836 6.865262 5.949580 7.126926 6.738470 46 H 4.605449 5.591465 4.473901 6.014566 3.875122 47 H 2.681002 8.979103 7.730161 9.157791 8.238966 48 H 2.681836 8.067393 6.681210 8.342874 6.136870 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188715 4.731882 2.441003 0.000000 40 H 4.965878 6.162577 6.086777 4.956883 0.000000 41 H 4.546181 6.312420 4.801833 2.500774 4.303885 42 H 6.468534 7.228917 4.533690 5.383241 4.731131 43 H 6.825908 5.584486 6.724308 8.405205 9.385451 44 H 7.340231 8.396048 3.701843 4.740042 7.225437 45 H 8.033201 6.757097 7.503309 9.377390 11.222582 46 H 5.574933 4.975912 4.378484 6.068895 9.523840 47 H 9.773770 8.564637 8.853793 10.817852 13.325058 48 H 7.894762 7.258430 6.438913 8.133606 11.950435 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681634 0.000000 44 H 5.907862 4.172553 9.360540 0.000000 45 H 11.718146 9.246208 2.263637 10.105922 0.000000 46 H 8.539469 7.974210 4.802557 7.399712 4.301879 47 H 13.269389 11.114714 4.714018 11.244588 2.454477 48 H 10.582768 10.102282 6.354471 8.905884 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286744318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2288 1887. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3505. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3406 3190. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 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 0.000000544 -0.000002212 -0.000001564 2 9 0.000000359 -0.000002028 -0.000000479 3 9 -0.000000068 0.000000383 -0.000000089 4 8 -0.000000191 0.000001090 0.000000404 5 7 -0.000000096 -0.000000978 0.000002134 6 7 0.000000224 -0.000000048 -0.000001022 7 7 -0.000000405 0.000000108 0.000002806 8 7 -0.000000439 -0.000000955 0.000003857 9 7 -0.000000215 0.000002562 -0.000000102 10 6 0.000000011 -0.000000024 0.000000071 11 6 0.000000256 -0.000000436 -0.000001236 12 6 0.000000013 -0.000001072 0.000000982 13 6 -0.000000022 0.000000036 0.000000132 14 6 0.000000148 0.000000764 -0.000002069 15 6 0.000000094 -0.000000652 -0.000001272 16 6 0.000000210 -0.000000884 -0.000000310 17 6 -0.000000223 0.000001144 0.000000227 18 6 0.000000416 -0.000000634 -0.000001020 19 6 0.000000087 -0.000000841 -0.000000328 20 6 -0.000000167 0.000001297 0.000000223 21 6 -0.000000146 -0.000001579 0.000002810 22 6 0.000000452 -0.000001800 -0.000001556 23 6 -0.000000007 0.000000286 0.000000009 24 6 0.000000049 0.000000013 -0.000000971 25 6 -0.000000535 -0.000000062 0.000003903 26 6 0.000000112 -0.000000535 -0.000001095 27 6 -0.000000066 0.000001191 -0.000000366 28 6 0.000000161 0.000000118 -0.000000894 29 6 -0.000000261 0.000001895 -0.000000283 30 6 -0.000000098 0.000001326 -0.000000461 31 6 -0.000000387 0.000001939 -0.000000150 32 1 0.000000343 -0.000001133 -0.000001554 33 1 -0.000000021 -0.000001089 0.000001042 34 1 0.000000176 -0.000001970 0.000000697 35 1 0.000000058 0.000001505 -0.000001849 36 1 0.000000156 0.000000990 -0.000002150 37 1 0.000000352 0.000000479 -0.000003020 38 1 -0.000000289 0.000001050 0.000001323 39 1 -0.000000344 0.000001902 0.000000477 40 1 0.000000293 -0.000001612 -0.000000495 41 1 -0.000000338 0.000002141 0.000000429 42 1 -0.000000042 -0.000002512 0.000002644 43 1 0.000000534 -0.000002498 -0.000001623 44 1 -0.000000705 0.000000660 0.000004519 45 1 0.000000372 -0.000001468 -0.000001393 46 1 -0.000000155 0.000001659 -0.000000386 47 1 0.000000176 -0.000000317 -0.000000987 48 1 -0.000000375 0.000002803 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004519 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000039 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 DE= 1.18D-11 DEPred=-1.76D-11 R=-6.70D-01 Trust test=-6.70D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00091 0.00240 0.00323 0.00468 0.00501 Eigenvalues --- 0.00729 0.00961 0.01297 0.01383 0.01474 Eigenvalues --- 0.01745 0.01784 0.01871 0.02000 0.02018 Eigenvalues --- 0.02081 0.02089 0.02108 0.02118 0.02129 Eigenvalues --- 0.02134 0.02146 0.02162 0.02172 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02256 0.02389 Eigenvalues --- 0.02445 0.02503 0.02893 0.03774 0.04200 Eigenvalues --- 0.04754 0.04895 0.05386 0.05505 0.05517 Eigenvalues --- 0.05621 0.05836 0.05868 0.06516 0.07204 Eigenvalues --- 0.08008 0.08254 0.08260 0.09424 0.12447 Eigenvalues --- 0.14298 0.15287 0.15395 0.15981 0.15996 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16019 0.16079 0.16117 0.16198 0.17199 Eigenvalues --- 0.18078 0.18892 0.19689 0.20373 0.21958 Eigenvalues --- 0.22354 0.22708 0.22939 0.23926 0.23936 Eigenvalues --- 0.24062 0.24335 0.24857 0.24954 0.25001 Eigenvalues --- 0.25195 0.25415 0.25764 0.26042 0.26383 Eigenvalues --- 0.26862 0.27698 0.28479 0.29225 0.30624 Eigenvalues --- 0.31115 0.31667 0.32667 0.34306 0.34421 Eigenvalues --- 0.34544 0.34653 0.34700 0.34828 0.35105 Eigenvalues --- 0.35237 0.35434 0.35465 0.35489 0.35533 Eigenvalues --- 0.35617 0.35667 0.35725 0.35919 0.36072 Eigenvalues --- 0.36130 0.40711 0.41074 0.41289 0.41663 Eigenvalues --- 0.41978 0.42760 0.43942 0.44269 0.44993 Eigenvalues --- 0.45596 0.46142 0.46430 0.46851 0.47153 Eigenvalues --- 0.47170 0.48064 0.48412 0.49406 0.50605 Eigenvalues --- 0.51308 0.53113 0.53678 0.55118 0.59377 Eigenvalues --- 0.62260 0.63070 1.25418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.60187107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.44398 0.55602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 -0.00000 0.00000 2.57436 R4 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 -0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 0.00000 -0.00000 2.75529 R9 2.54667 0.00000 0.00000 -0.00000 0.00000 2.54667 R10 2.45521 0.00000 0.00000 -0.00000 0.00000 2.45521 R11 2.61690 0.00000 -0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 0.00000 -0.00000 0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 -0.00000 0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 -0.00000 0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 -0.00000 -0.00000 0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 -0.00000 0.00000 -0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 0.00000 -0.00000 0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 -0.00000 0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 -0.00000 0.00000 2.06091 R27 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 -0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 -0.00000 0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 -0.00000 -0.00000 -0.00000 2.78614 R34 2.62617 -0.00000 0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 -0.00000 0.00000 2.04233 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65879 -0.00000 -0.00000 0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 -0.00000 0.00000 -0.00000 2.65783 R42 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 0.00000 -0.00000 0.00000 2.62225 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62424 -0.00000 -0.00000 0.00000 -0.00000 2.62424 R46 2.04700 -0.00000 0.00000 -0.00000 0.00000 2.04700 R47 2.65784 -0.00000 -0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 0.00000 -0.00000 0.00000 0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 0.00000 2.65551 R50 2.04948 -0.00000 -0.00000 0.00000 -0.00000 2.04948 R51 2.70585 -0.00000 -0.00000 0.00000 0.00000 2.70585 A1 1.55710 0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 0.00000 -0.00000 0.00000 0.00000 1.87702 A3 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 -0.00000 0.00000 -0.00000 1.96348 A7 1.79236 0.00000 -0.00000 -0.00000 -0.00000 1.79236 A8 1.79263 -0.00000 -0.00000 0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 0.00000 1.87044 A10 1.90416 -0.00000 -0.00000 0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 0.00000 1.93099 A12 1.91943 0.00000 0.00000 -0.00000 0.00000 1.91943 A13 1.90944 -0.00000 -0.00000 0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 -0.00000 -0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 -0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 -0.00000 0.00000 0.00000 1.85209 A18 1.91794 -0.00000 -0.00000 0.00000 -0.00000 1.91794 A19 1.89665 0.00000 -0.00000 0.00000 0.00000 1.89665 A20 1.86957 -0.00000 0.00000 -0.00000 0.00000 1.86957 A21 1.95469 -0.00000 -0.00000 0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A24 1.89568 0.00000 -0.00000 0.00000 0.00000 1.89568 A25 1.94201 0.00000 0.00000 -0.00000 0.00000 1.94201 A26 1.90720 -0.00000 -0.00000 0.00000 -0.00000 1.90720 A27 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 0.00000 0.00000 2.10926 A29 2.02754 -0.00000 -0.00000 0.00000 -0.00000 2.02754 A30 1.92673 0.00000 0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 -0.00000 -0.00000 0.00000 -0.00000 1.91837 A33 1.89953 -0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89607 -0.00000 -0.00000 0.00000 -0.00000 1.89607 A35 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 -0.00000 -0.00000 0.00000 -0.00000 1.97861 A37 2.10678 0.00000 0.00000 -0.00000 0.00000 2.10678 A38 2.19722 0.00000 -0.00000 0.00000 -0.00000 2.19722 A39 2.08116 -0.00000 -0.00000 0.00000 -0.00000 2.08116 A40 2.04043 0.00000 -0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 0.00000 0.00000 -0.00000 0.00000 2.16160 A42 2.13325 -0.00000 0.00000 -0.00000 -0.00000 2.13325 A43 2.05812 0.00000 0.00000 -0.00000 0.00000 2.05812 A44 2.09180 -0.00000 -0.00000 0.00000 -0.00000 2.09180 A45 1.99830 -0.00000 0.00000 -0.00000 0.00000 1.99830 A46 2.07621 -0.00000 0.00000 0.00000 0.00000 2.07621 A47 2.20867 0.00000 -0.00000 -0.00000 -0.00000 2.20867 A48 2.04661 -0.00000 -0.00000 -0.00000 -0.00000 2.04661 A49 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A50 2.12468 0.00000 -0.00000 0.00000 0.00000 2.12468 A51 2.06786 0.00000 0.00000 -0.00000 0.00000 2.06786 A52 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 0.00000 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-3.14025 D115 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 -0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.826905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788635 2.573322 2 9 0 -3.574814 -1.117921 1.751759 3 9 0 -7.052549 -1.122860 -1.405405 4 8 0 -0.882030 0.262058 -1.288567 5 7 0 -2.111499 2.063636 0.702094 6 7 0 1.548881 -1.025124 0.243733 7 7 0 -1.791310 2.766978 -0.420131 8 7 0 -3.438891 3.816356 0.722283 9 7 0 8.657584 1.019062 -1.649281 10 6 0 -1.570866 -0.221843 -0.151415 11 6 0 -0.894437 -1.581162 0.257375 12 6 0 -1.432237 0.809482 1.004707 13 6 0 -3.057710 -0.467874 -0.480329 14 6 0 -0.816475 -2.551474 -0.935756 15 6 0 0.477237 -1.408289 0.870466 16 6 0 -3.986465 -0.899729 0.471614 17 6 0 -3.548646 -0.270454 -1.777058 18 6 0 2.662381 -0.996690 1.066524 19 6 0 -5.327288 -1.127107 0.195722 20 6 0 -4.886923 -0.485085 -2.106415 21 6 0 -3.094680 2.706118 1.362928 22 6 0 2.421632 -1.379289 2.364919 23 6 0 -5.754505 -0.909981 -1.108742 24 6 0 3.956493 -0.572111 0.501940 25 6 0 -2.618353 3.803195 -0.360765 26 6 0 5.141216 -0.601658 1.260316 27 6 0 4.020729 -0.122693 -0.829240 28 6 0 6.349484 -0.193882 0.713196 29 6 0 5.224557 0.287000 -1.387274 30 6 0 6.400545 0.255139 -0.618694 31 6 0 7.645241 0.676365 -1.187527 32 1 0 -1.536839 -2.021096 1.024849 33 1 0 -0.372160 1.022281 1.156662 34 1 0 -1.858023 0.424826 1.930454 35 1 0 -0.164093 -2.148544 -1.711273 36 1 0 -1.808308 -2.720578 -1.361889 37 1 0 -0.415543 -3.514108 -0.607307 38 1 0 -1.063160 1.220978 -1.357156 39 1 0 -2.850962 0.053141 -2.539707 40 1 0 -6.007480 -1.459892 0.969967 41 1 0 -5.254768 -0.328873 -3.113860 42 1 0 -3.515329 2.339368 2.288445 43 1 0 3.110587 -1.440106 3.194192 44 1 0 -2.621731 4.570510 -1.122374 45 1 0 5.125901 -0.950424 2.287107 46 1 0 3.111270 -0.098567 -1.417183 47 1 0 7.255683 -0.222335 1.308140 48 1 0 5.260991 0.632706 -2.414591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670479 4.289407 6.325104 0.000000 5 N 5.155847 3.655871 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758641 3.148668 4.811332 7 N 6.018288 4.794834 6.616814 2.802783 1.362572 8 N 7.243395 5.042359 6.479308 4.818100 2.198728 9 N 9.386002 12.874988 15.857350 9.576398 11.072183 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743452 2.977181 6.413306 2.421055 1.458038 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025278 4.437765 5.682282 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699646 21 C 6.043238 3.873628 6.163559 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191933 5.930261 23 C 7.533843 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186612 5.226190 6.618743 25 C 7.161404 5.440124 6.709648 4.051578 2.100627 26 C 4.725931 8.745126 12.492622 6.597144 7.747082 27 C 4.998995 8.083582 11.133273 4.939237 6.687992 28 C 6.103597 10.021185 13.600219 7.517296 8.756982 29 C 6.319292 9.447553 12.357805 6.107435 7.831961 30 C 6.796327 10.344667 13.546348 7.313322 8.801707 31 C 8.224167 11.736630 14.809108 8.537928 10.034399 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344890 3.897640 7.469499 2.610948 2.077584 34 H 3.487531 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968682 6.971112 2.550513 5.230601 36 H 4.790284 3.922227 5.482395 3.124017 5.219258 37 H 3.804448 4.613881 7.099638 3.865379 5.975116 38 H 5.275192 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961869 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949260 3.499203 6.176040 4.903519 2.136183 43 H 2.456763 6.846825 11.160030 6.239671 6.764388 44 H 8.094938 6.444165 7.219883 4.649402 3.142203 45 H 4.455564 8.718778 12.727097 7.095829 7.998549 46 H 4.930760 7.468935 10.215308 4.011613 6.036867 47 H 6.801284 10.876513 14.591085 8.555694 9.661110 48 H 7.141970 9.924445 12.478931 6.256358 8.131106 6 7 8 9 10 6 N 0.000000 7 N 5.096825 0.000000 8 N 6.967554 2.262925 0.000000 9 N 7.635172 10.665149 12.640169 0.000000 10 C 3.245647 3.008962 4.534305 10.411754 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582167 2.447629 3.625978 10.435135 1.555464 13 C 4.696326 3.474429 4.466117 11.866994 1.542537 14 C 3.052187 5.431584 7.083462 10.149662 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541453 4.365622 4.754381 12.963484 2.585114 17 C 5.535152 3.762376 4.791740 12.274821 2.560604 18 C 1.384802 6.017533 7.778781 6.883408 4.472599 19 C 6.877093 5.295878 5.318002 14.268382 3.879526 20 C 6.872729 4.796069 5.347965 13.635435 3.858439 21 C 6.061140 2.209475 1.327229 12.248888 3.631556 22 C 2.320896 6.534288 8.002420 7.794419 4.859184 23 C 7.428452 5.449874 5.572521 14.550660 4.346590 24 C 2.463430 6.710959 8.602262 5.409236 5.576851 25 C 6.406553 1.327129 1.358841 11.685822 4.164370 26 C 3.757344 7.888696 9.665742 4.843276 6.869446 27 C 2.841775 6.503642 8.577253 4.845255 5.633401 28 C 4.894604 8.736341 10.578014 3.518501 7.967451 29 C 4.229947 7.503868 9.589677 3.519977 6.925607 30 C 5.091316 8.570604 10.549644 2.596134 7.999329 31 C 6.489158 9.695775 11.677538 1.164258 9.317560 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952237 2.746677 4.171377 9.455664 2.166980 34 H 4.068707 3.318943 3.932086 11.124100 2.198823 35 H 2.831678 5.336406 7.226793 9.373343 2.850324 36 H 4.089413 5.567806 7.052240 11.117661 2.786629 37 H 3.283028 6.432713 8.040158 10.195929 3.518752 38 H 3.798760 1.948932 4.087072 9.727228 1.947641 39 H 5.316843 3.602829 5.014782 11.583285 2.723637 40 H 7.603620 6.129836 5.873482 15.101979 4.740655 41 H 7.618913 5.369917 5.932650 14.054019 4.728495 42 H 6.414584 3.239055 2.154112 12.861909 4.036540 43 H 3.363978 7.402127 8.754222 7.763756 5.881604 44 H 7.111356 2.106056 2.153894 11.836949 5.001372 45 H 4.120198 8.306384 9.926053 5.643298 7.164071 46 H 2.461343 5.765479 7.925184 5.662558 4.851779 47 H 5.860463 9.683542 11.446753 3.500390 8.946411 48 H 4.857453 7.633343 9.780774 3.503115 7.247515 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475709 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767476 4.825955 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670584 6.173851 5.470782 22 C 3.934312 4.636076 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585695 7.083415 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728070 8.382728 6.642183 4.749246 27 C 5.240869 5.828134 7.095434 5.413766 4.134983 28 C 7.389635 7.851554 9.486563 7.721933 5.998566 29 C 6.605829 7.092775 8.365903 6.689908 5.523444 30 C 7.573392 8.018429 9.486859 7.750031 6.330100 31 C 8.950433 9.339390 10.787148 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803922 3.774675 39 H 3.784522 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521933 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384521 6.910209 8.652343 6.947088 4.881248 46 H 4.587800 5.228150 6.250632 4.655717 3.726504 47 H 8.329164 8.754237 10.470195 8.695958 6.895315 48 H 7.066109 7.518121 8.611239 7.018657 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851452 4.586995 5.043040 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849328 1.474364 9.305396 9.220472 25 C 4.968106 4.412023 7.277513 5.652954 5.155875 26 C 9.166540 9.211354 2.517584 10.535608 10.578848 27 C 8.149304 7.629917 2.490562 9.457527 9.006040 28 C 10.362838 10.206871 3.789996 11.725430 11.588436 29 C 9.471363 8.799533 3.772762 10.763225 10.166381 30 C 10.507734 10.030178 4.287296 11.837059 11.409127 31 C 11.854678 11.249317 5.719157 13.170133 12.619368 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150496 4.513086 3.645930 5.486034 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598084 5.022783 36 H 3.379585 3.033851 5.371782 4.165156 3.876805 37 H 4.555275 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928879 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126463 4.436118 5.401259 43 H 7.620537 8.392068 2.219116 8.960276 9.642026 44 H 5.858909 4.972194 7.981656 6.443622 5.626586 45 H 9.291598 9.603518 2.749708 10.661814 10.944232 46 H 7.388318 6.671847 2.678978 8.652665 8.037134 47 H 11.293561 11.236294 4.664379 12.664409 12.616303 48 H 9.807852 8.878730 4.639598 11.046372 10.213940 21 22 23 24 25 21 C 0.000000 22 C 6.937164 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823499 2.545196 9.849464 0.000000 25 C 2.097995 7.725862 5.710424 7.944568 0.000000 26 C 8.875916 3.036609 11.154561 1.406974 9.068712 27 C 7.964723 3.786660 9.810868 1.406464 7.727191 28 C 9.900726 4.422827 12.261273 2.431890 9.876847 29 C 9.089854 4.971103 11.047631 2.432116 8.656130 30 C 10.004670 5.234983 12.220593 2.813104 9.695141 31 C 11.223663 6.643167 13.493550 4.244979 10.761132 32 H 4.988759 4.228144 4.855461 5.705233 6.083746 33 H 3.207798 3.877202 6.151043 4.659182 3.883484 34 H 2.656257 4.664659 5.118691 6.069855 4.152248 35 H 6.450333 4.888054 5.757585 4.935857 6.578028 36 H 6.207126 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630459 5.961327 5.385209 7.645657 38 H 3.705614 5.723549 5.158625 5.645204 3.174786 39 H 4.725278 7.342171 3.377251 7.482246 4.343363 40 H 5.098476 8.544140 2.165047 10.014388 6.399774 41 H 5.823983 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005839 5.207020 8.215622 3.156844 43 H 7.684403 1.079839 9.868442 2.952489 8.541117 44 H 3.142669 8.543819 6.312704 8.506350 1.081126 45 H 9.044465 2.739169 11.398099 2.167361 9.464755 46 H 7.355888 4.052177 8.908170 2.149809 7.012014 47 H 10.756805 5.081670 13.250629 3.414228 10.792901 48 H 9.401378 5.912173 11.199387 3.414594 8.738092 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101230 7.540697 8.419296 33 H 5.748498 4.955021 6.845159 6.191565 7.043431 34 H 7.105780 6.517316 8.320318 7.822356 8.644704 35 H 6.274512 4.732313 7.219795 5.922364 7.075726 36 H 7.724096 6.403935 8.788614 7.649010 8.763133 37 H 6.545835 5.588511 7.650701 6.845984 7.788865 38 H 6.976206 5.284891 7.825310 6.356776 7.562081 39 H 8.873773 7.083555 9.761691 8.160686 9.451005 40 H 11.185450 10.275710 12.424302 11.608913 12.626333 41 H 11.282035 9.554938 12.219789 10.638451 11.933702 42 H 9.200134 8.519030 10.305984 9.700966 10.541349 43 H 2.926829 4.330351 4.266013 5.333067 5.313735 44 H 9.627662 8.138450 10.322376 8.943314 10.013870 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360238 3.261287 0.000000 34 H 10.004854 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280475 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103459 2.479984 4.867472 4.902670 1.773903 38 H 8.727062 4.050847 2.614621 3.474773 3.505338 39 H 10.601277 4.328446 4.554870 4.594173 3.571132 40 H 13.986249 4.506062 6.160590 4.657541 6.465946 41 H 13.081723 5.815113 6.625922 6.127891 5.585107 42 H 11.807044 4.952247 3.590985 2.557400 6.882579 43 H 6.651465 5.161605 4.726987 5.455465 5.940455 44 H 10.980862 7.016896 4.779593 5.204778 7.178612 45 H 4.589836 6.865255 5.949634 7.126970 6.738440 46 H 4.605448 5.591471 4.473841 6.014523 3.875164 47 H 2.681002 8.979100 7.730200 9.157823 8.238945 48 H 2.681835 8.067397 6.681167 8.342840 6.136900 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731881 2.441005 0.000000 40 H 4.965877 6.162577 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383240 4.731129 43 H 6.825908 5.584485 6.724307 8.405205 9.385453 44 H 7.340231 8.396047 3.701842 4.740043 7.225437 45 H 8.033173 6.757049 7.503340 9.377400 11.222593 46 H 5.574965 4.975964 4.378432 6.068878 9.523827 47 H 9.773750 8.564603 8.853819 10.817860 13.325067 48 H 7.894787 7.258469 6.438875 8.133593 11.950424 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535917 7.681639 0.000000 44 H 5.907863 4.172553 9.360541 0.000000 45 H 11.718151 9.246275 2.263643 10.105992 0.000000 46 H 8.539458 7.974147 4.802552 7.399628 4.301879 47 H 13.269394 11.114766 4.714019 11.244646 2.454478 48 H 10.582759 10.102229 6.354466 8.905809 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287593690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2324 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1649 1449. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.40D-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 -0.000002224 -0.000001613 2 9 0.000000334 -0.000002013 -0.000000514 3 9 -0.000000059 0.000000391 -0.000000081 4 8 -0.000000196 0.000001042 0.000000437 5 7 -0.000000252 -0.000000825 0.000002214 6 7 0.000000086 -0.000000045 -0.000001041 7 7 -0.000000377 0.000000139 0.000002761 8 7 -0.000000438 -0.000001111 0.000004024 9 7 -0.000000382 0.000002503 -0.000000020 10 6 -0.000000034 -0.000000062 0.000000062 11 6 0.000000213 -0.000000371 -0.000001243 12 6 0.000000011 -0.000001097 0.000000979 13 6 -0.000000016 0.000000046 0.000000028 14 6 0.000000184 0.000000730 -0.000002112 15 6 0.000000314 -0.000000709 -0.000001245 16 6 0.000000190 -0.000000913 -0.000000238 17 6 -0.000000165 0.000001154 0.000000299 18 6 0.000000183 -0.000000655 -0.000001141 19 6 0.000000151 -0.000000835 -0.000000284 20 6 -0.000000200 0.000001288 0.000000226 21 6 -0.000000157 -0.000001631 0.000002882 22 6 0.000000435 -0.000001854 -0.000001375 23 6 -0.000000030 0.000000280 -0.000000033 24 6 0.000000179 0.000000020 -0.000000854 25 6 -0.000000446 -0.000000041 0.000003751 26 6 0.000000251 -0.000000508 -0.000001049 27 6 -0.000000118 0.000001221 -0.000000554 28 6 0.000000073 0.000000125 -0.000000843 29 6 -0.000000173 0.000001877 -0.000000315 30 6 -0.000000127 0.000001315 -0.000000440 31 6 -0.000000159 0.000002014 -0.000000266 32 1 0.000000358 -0.000001117 -0.000001544 33 1 0.000000011 -0.000001093 0.000001047 34 1 0.000000174 -0.000001967 0.000000684 35 1 0.000000042 0.000001502 -0.000001821 36 1 0.000000163 0.000000993 -0.000002138 37 1 0.000000344 0.000000485 -0.000003019 38 1 -0.000000322 0.000001080 0.000001304 39 1 -0.000000329 0.000001920 0.000000473 40 1 0.000000281 -0.000001613 -0.000000504 41 1 -0.000000346 0.000002145 0.000000415 42 1 -0.000000007 -0.000002479 0.000002575 43 1 0.000000543 -0.000002500 -0.000001595 44 1 -0.000000705 0.000000699 0.000004486 45 1 0.000000374 -0.000001428 -0.000001404 46 1 -0.000000188 0.000001630 -0.000000387 47 1 0.000000174 -0.000000294 -0.000000988 48 1 -0.000000379 0.000002788 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004486 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000018 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= -2.18D-11 DEPred=-1.83D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00240 0.00342 0.00447 0.00500 Eigenvalues --- 0.00736 0.00960 0.01297 0.01385 0.01472 Eigenvalues --- 0.01745 0.01791 0.01873 0.02000 0.02018 Eigenvalues --- 0.02081 0.02088 0.02109 0.02118 0.02129 Eigenvalues --- 0.02134 0.02146 0.02162 0.02173 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02256 0.02388 Eigenvalues --- 0.02445 0.02498 0.02894 0.03774 0.04241 Eigenvalues --- 0.04761 0.04908 0.05386 0.05505 0.05517 Eigenvalues --- 0.05620 0.05831 0.05867 0.06520 0.07206 Eigenvalues --- 0.07999 0.08254 0.08294 0.09422 0.12486 Eigenvalues --- 0.14295 0.15351 0.15393 0.15981 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16006 0.16009 Eigenvalues --- 0.16025 0.16077 0.16120 0.16200 0.17199 Eigenvalues --- 0.18087 0.18921 0.19683 0.20244 0.21958 Eigenvalues --- 0.22353 0.22702 0.23034 0.23909 0.23968 Eigenvalues --- 0.24061 0.24344 0.24837 0.24947 0.24999 Eigenvalues --- 0.25199 0.25411 0.25766 0.26037 0.26393 Eigenvalues --- 0.26875 0.27671 0.28501 0.29231 0.30635 Eigenvalues --- 0.31099 0.31647 0.32565 0.34293 0.34419 Eigenvalues --- 0.34544 0.34648 0.34705 0.34827 0.35099 Eigenvalues --- 0.35210 0.35434 0.35464 0.35495 0.35533 Eigenvalues --- 0.35618 0.35669 0.35725 0.35914 0.36074 Eigenvalues --- 0.36115 0.40794 0.41132 0.41284 0.41664 Eigenvalues --- 0.42032 0.42753 0.43931 0.44286 0.44977 Eigenvalues --- 0.45631 0.46143 0.46442 0.46829 0.47154 Eigenvalues --- 0.47171 0.48019 0.48526 0.49436 0.50705 Eigenvalues --- 0.51315 0.53129 0.53720 0.55109 0.59437 Eigenvalues --- 0.62223 0.63269 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.78777143D-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: 0.68778 0.31222 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 -0.00000 0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 -0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 -0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 -0.00000 0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 -0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 -0.00000 -0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 0.00000 -0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 0.00000 2.85796 R21 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 -0.00000 0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 0.00000 -0.00000 2.06091 R27 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 -0.00000 -0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 -0.00000 0.00000 -0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R31 2.04677 -0.00000 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-3.14025 D115 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D119 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 -0.00000 0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.145956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788634 2.573320 2 9 0 -3.574814 -1.117925 1.751757 3 9 0 -7.052548 -1.122860 -1.405407 4 8 0 -0.882031 0.262064 -1.288566 5 7 0 -2.111502 2.063635 0.702099 6 7 0 1.548882 -1.025123 0.243732 7 7 0 -1.791314 2.766980 -0.420125 8 7 0 -3.438896 3.816354 0.722292 9 7 0 8.657588 1.019052 -1.649283 10 6 0 -1.570866 -0.221840 -0.151415 11 6 0 -0.894436 -1.581160 0.257372 12 6 0 -1.432238 0.809482 1.004709 13 6 0 -3.057710 -0.467872 -0.480329 14 6 0 -0.816474 -2.551470 -0.935760 15 6 0 0.477238 -1.408288 0.870464 16 6 0 -3.986465 -0.899730 0.471612 17 6 0 -3.548647 -0.270450 -1.777058 18 6 0 2.662381 -0.996689 1.066523 19 6 0 -5.327288 -1.127110 0.195720 20 6 0 -4.886923 -0.485082 -2.106416 21 6 0 -3.094684 2.706115 1.362935 22 6 0 2.421632 -1.379288 2.364918 23 6 0 -5.754505 -0.909981 -1.108744 24 6 0 3.956494 -0.572111 0.501940 25 6 0 -2.618358 3.803196 -0.360756 26 6 0 5.141214 -0.601640 1.260322 27 6 0 4.020734 -0.122713 -0.829247 28 6 0 6.349482 -0.193866 0.713201 29 6 0 5.224563 0.286978 -1.387282 30 6 0 6.400548 0.255134 -0.618695 31 6 0 7.645244 0.676358 -1.187529 32 1 0 -1.536838 -2.021096 1.024846 33 1 0 -0.372161 1.022281 1.156664 34 1 0 -1.858024 0.424823 1.930456 35 1 0 -0.164092 -2.148538 -1.711277 36 1 0 -1.808306 -2.720573 -1.361894 37 1 0 -0.415542 -3.514104 -0.607313 38 1 0 -1.063162 1.220983 -1.357153 39 1 0 -2.850963 0.053147 -2.539707 40 1 0 -6.007479 -1.459896 0.969964 41 1 0 -5.254768 -0.328867 -3.113861 42 1 0 -3.515332 2.339363 2.288451 43 1 0 3.110587 -1.440108 3.194191 44 1 0 -2.621737 4.570513 -1.122364 45 1 0 5.125895 -0.950389 2.287119 46 1 0 3.111278 -0.098601 -1.417194 47 1 0 7.255678 -0.222305 1.308150 48 1 0 5.261000 0.632668 -2.414604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461953 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670478 4.289407 6.325105 0.000000 5 N 5.155844 3.655870 6.245740 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148670 4.811334 7 N 6.018286 4.794833 6.616814 2.802783 1.362572 8 N 7.243392 5.042359 6.479308 4.818101 2.198728 9 N 9.386002 12.874991 15.857352 9.576401 11.072192 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395093 2.405733 3.868277 12 C 3.743450 2.977181 6.413306 2.421054 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949911 14 C 3.921543 4.109287 6.414836 2.836325 5.065459 15 C 1.767462 4.156935 7.871387 3.049441 4.334071 16 C 5.265856 1.362291 3.601924 3.753066 3.514277 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437765 5.682284 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043236 3.873627 6.163559 4.230801 1.347638 22 C 1.724666 6.033377 10.200059 5.191933 5.930261 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226192 6.618746 25 C 7.161402 5.440124 6.709647 4.051578 2.100627 26 C 4.725931 8.745124 12.492622 6.597142 7.747076 27 C 4.998996 8.083587 11.133276 4.939244 6.688009 28 C 6.103597 10.021184 13.600218 7.517295 8.756979 29 C 6.319292 9.447557 12.357808 6.107442 7.831977 30 C 6.796327 10.344669 13.546349 7.313325 8.801714 31 C 8.224167 11.736632 14.809110 8.537931 10.034407 32 H 2.779188 2.344667 6.093933 3.315639 4.137564 33 H 3.344888 3.897640 7.469498 2.610948 2.077584 34 H 3.487528 2.315031 6.364463 3.367663 2.063690 35 H 4.397714 4.968681 6.971111 2.550514 5.230602 36 H 4.790284 3.922226 5.482395 3.124018 5.219257 37 H 3.804449 4.613880 7.099638 3.865379 5.975116 38 H 5.275191 4.630789 6.431849 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342156 3.885637 40 H 6.961868 2.577986 2.616897 5.859721 5.259816 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949257 3.499202 6.176040 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239671 6.764388 44 H 8.094936 6.444164 7.219882 4.649402 3.142203 45 H 4.455564 8.718773 12.727096 7.095825 7.998534 46 H 4.930761 7.468942 10.215312 4.011625 6.036895 47 H 6.801284 10.876510 14.591084 8.555691 9.661102 48 H 7.141970 9.924451 12.478935 6.256367 8.131131 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635172 10.665159 12.640181 0.000000 10 C 3.245648 3.008961 4.534304 10.411757 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582169 2.447629 3.625978 10.435142 1.555464 13 C 4.696327 3.474428 4.466117 11.866996 1.542537 14 C 3.052187 5.431584 7.083461 10.149659 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365621 4.754380 12.963486 2.585114 17 C 5.535153 3.762375 4.791740 12.274824 2.560604 18 C 1.384802 6.017535 7.778783 6.883409 4.472600 19 C 6.877093 5.295877 5.318001 14.268384 3.879525 20 C 6.872730 4.796069 5.347964 13.635437 3.858439 21 C 6.061143 2.209475 1.327229 12.248898 3.631556 22 C 2.320896 6.534288 8.002419 7.794420 4.859184 23 C 7.428452 5.449873 5.572520 14.550662 4.346590 24 C 2.463431 6.710964 8.602266 5.409236 5.576852 25 C 6.406556 1.327129 1.358841 11.685834 4.164370 26 C 3.757345 7.888690 9.665735 4.843276 6.869444 27 C 2.841774 6.503661 8.577273 4.845255 5.633407 28 C 4.894604 8.736338 10.578010 3.518501 7.967450 29 C 4.229946 7.503887 9.589698 3.519977 6.925613 30 C 5.091316 8.570612 10.549654 2.596134 7.999331 31 C 6.489158 9.695784 11.677549 1.164258 9.317563 32 H 3.335231 5.007831 6.146966 10.969037 2.149900 33 H 2.952239 2.746677 4.171377 9.455671 2.166980 34 H 4.068709 3.318942 3.932086 11.124106 2.198823 35 H 2.831678 5.336407 7.226793 9.373340 2.850324 36 H 4.089413 5.567806 7.052239 11.117658 2.786629 37 H 3.283026 6.432713 8.040158 10.195924 3.518752 38 H 3.798762 1.948932 4.087072 9.727234 1.947641 39 H 5.316844 3.602829 5.014782 11.583288 2.723637 40 H 7.603620 6.129835 5.873481 15.101981 4.740655 41 H 7.618914 5.369916 5.932649 14.054021 4.728495 42 H 6.414585 3.239055 2.154112 12.861919 4.036540 43 H 3.363978 7.402128 8.754222 7.763757 5.881604 44 H 7.111359 2.106056 2.153894 11.836963 5.001372 45 H 4.120199 8.306370 9.926035 5.643298 7.164066 46 H 2.461341 5.765510 7.925216 5.662558 4.851789 47 H 5.860463 9.683534 11.446743 3.500390 8.946408 48 H 4.857452 7.633371 9.780806 3.503115 7.247524 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456471 4.424507 2.458174 4.863794 5.850373 20 C 4.767476 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636076 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206588 6.557453 24 C 4.960798 5.585697 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196324 6.728066 8.382727 6.642187 4.749246 27 C 5.240869 5.828146 7.095439 5.413759 4.134983 28 C 7.389636 7.851551 9.486562 7.721936 5.998567 29 C 6.605829 7.092787 8.365907 6.689901 5.523444 30 C 7.573392 8.018434 9.486861 7.750029 6.330100 31 C 8.950433 9.339396 10.787151 9.059963 7.743474 32 H 1.093270 2.832581 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656517 43 H 4.968401 5.521933 7.245359 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022896 45 H 6.384523 6.910198 8.652340 6.947097 4.881249 46 H 4.587799 5.228171 6.250639 4.655704 3.726503 47 H 8.329165 8.754230 10.470193 8.695963 6.895316 48 H 7.066108 7.518138 8.611245 7.018647 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851453 4.586995 5.043039 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220473 25 C 4.968105 4.412023 7.277515 5.652953 5.155874 26 C 9.166538 9.211353 2.517584 10.535607 10.578848 27 C 8.149308 7.629921 2.490562 9.457531 9.006044 28 C 10.362838 10.206871 3.789996 11.725429 11.588436 29 C 9.471367 8.799537 3.772762 10.763229 10.166384 30 C 10.507736 10.030180 4.287297 11.837060 11.409129 31 C 11.854680 11.249319 5.719157 13.170135 12.619370 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150495 4.513085 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575484 3.871272 4.126970 5.598084 5.022783 36 H 3.379584 3.033850 5.371781 4.165156 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126465 4.436117 5.401259 43 H 7.620537 8.392068 2.219117 8.960275 9.642026 44 H 5.858908 4.972194 7.981659 6.443621 5.626585 45 H 9.291594 9.603516 2.749708 10.661811 10.944230 46 H 7.388325 6.671853 2.678978 8.652671 8.037139 47 H 11.293559 11.236292 4.664379 12.664407 12.616302 48 H 9.807858 8.878736 4.639598 11.046377 10.213945 21 22 23 24 25 21 C 0.000000 22 C 6.937163 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823502 2.545197 9.849465 0.000000 25 C 2.097995 7.725862 5.710423 7.944573 0.000000 26 C 8.875909 3.036609 11.154560 1.406974 9.068706 27 C 7.964741 3.786660 9.810872 1.406464 7.727211 28 C 9.900723 4.422827 12.261272 2.431890 9.876844 29 C 9.089872 4.971103 11.047634 2.432116 8.656151 30 C 10.004678 5.234984 12.220595 2.813104 9.695150 31 C 11.223672 6.643168 13.493552 4.244979 10.761143 32 H 4.988759 4.228143 4.855460 5.705233 6.083745 33 H 3.207798 3.877202 6.151043 4.659186 3.883484 34 H 2.656257 4.664658 5.118691 6.069857 4.152248 35 H 6.450333 4.888055 5.757585 4.935857 6.578029 36 H 6.207125 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630459 5.961327 5.385208 7.645657 38 H 3.705614 5.723549 5.158625 5.645207 3.174786 39 H 4.725278 7.342171 3.377251 7.482248 4.343363 40 H 5.098476 8.544140 2.165047 10.014389 6.399773 41 H 5.823983 9.489337 2.146608 9.898512 5.621760 42 H 1.080756 7.005838 5.207020 8.215625 3.156844 43 H 7.684403 1.079839 9.868441 2.952490 8.541118 44 H 3.142669 8.543819 6.312703 8.506355 1.081126 45 H 9.044448 2.739168 11.398097 2.167362 9.464738 46 H 7.355916 4.052178 8.908175 2.149809 7.012047 47 H 10.756795 5.081670 13.250627 3.414228 10.792891 48 H 9.401405 5.912174 11.199392 3.414594 8.738124 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831301 6.158581 8.101230 7.540697 8.419296 33 H 5.748493 4.955036 6.845156 6.191579 7.043437 34 H 7.105775 6.517327 8.320315 7.822367 8.644708 35 H 6.274517 4.732305 7.219798 5.922357 7.075724 36 H 7.724100 6.403929 8.788616 7.649003 8.763131 37 H 6.545841 5.588500 7.650705 6.845973 7.788861 38 H 6.976202 5.284903 7.825308 6.356788 7.562086 39 H 8.873773 7.083559 9.761691 8.160690 9.451007 40 H 11.185449 10.275713 12.424301 11.608917 12.626334 41 H 11.282035 9.554941 12.219789 10.638454 11.933704 42 H 9.200127 8.519047 10.305980 9.700983 10.541356 43 H 2.926828 4.330352 4.266013 5.333068 5.313736 44 H 9.627656 8.138471 10.322373 8.943337 10.013881 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360245 3.261287 0.000000 34 H 10.004859 2.627891 1.778622 0.000000 35 H 8.321062 3.063828 4.280476 4.770096 0.000000 36 H 10.046848 2.501897 4.734407 4.553632 1.775594 37 H 9.103454 2.479984 4.867472 4.902670 1.773903 38 H 8.727068 4.050847 2.614621 3.474773 3.505339 39 H 10.601279 4.328446 4.554870 4.594173 3.571132 40 H 13.986251 4.506062 6.160590 4.657541 6.465946 41 H 13.081725 5.815113 6.625921 6.127891 5.585107 42 H 11.807052 4.952246 3.590984 2.557400 6.882579 43 H 6.651466 5.161605 4.726987 5.455464 5.940456 44 H 10.980874 7.016896 4.779593 5.204778 7.178613 45 H 4.589836 6.865257 5.949620 7.126959 6.738449 46 H 4.605449 5.591469 4.473865 6.014540 3.875148 47 H 2.681002 8.979101 7.730193 9.157817 8.238951 48 H 2.681835 8.067396 6.681187 8.342856 6.136888 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837636 0.000000 39 H 3.188714 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383241 4.731128 43 H 6.825908 5.584485 6.724308 8.405205 9.385452 44 H 7.340230 8.396047 3.701842 4.740042 7.225436 45 H 8.033181 6.757062 7.503332 9.377398 11.222590 46 H 5.574953 4.975945 4.378453 6.068885 9.523832 47 H 9.773755 8.564610 8.853814 10.817859 13.325065 48 H 7.894778 7.258453 6.438892 8.133599 11.950429 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681639 0.000000 44 H 5.907862 4.172553 9.360542 0.000000 45 H 11.718150 9.246258 2.263641 10.105975 0.000000 46 H 8.539462 7.974173 4.802553 7.399663 4.301879 47 H 13.269393 11.114756 4.714019 11.244636 2.454478 48 H 10.582763 10.102254 6.354467 8.905844 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286385012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3319 2890. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000002228 -0.000001591 2 9 0.000000321 -0.000002021 -0.000000474 3 9 -0.000000045 0.000000393 -0.000000079 4 8 -0.000000199 0.000001019 0.000000419 5 7 -0.000000169 -0.000000918 0.000002205 6 7 0.000000186 -0.000000036 -0.000001016 7 7 -0.000000417 0.000000167 0.000002792 8 7 -0.000000384 -0.000001070 0.000003911 9 7 -0.000000359 0.000002515 -0.000000030 10 6 -0.000000008 -0.000000059 0.000000090 11 6 0.000000205 -0.000000346 -0.000001242 12 6 0.000000012 -0.000001079 0.000000978 13 6 -0.000000007 0.000000051 0.000000016 14 6 0.000000195 0.000000736 -0.000002112 15 6 0.000000253 -0.000000758 -0.000001244 16 6 0.000000154 -0.000000920 -0.000000245 17 6 -0.000000202 0.000001152 0.000000258 18 6 0.000000283 -0.000000641 -0.000001114 19 6 0.000000134 -0.000000834 -0.000000296 20 6 -0.000000202 0.000001283 0.000000239 21 6 -0.000000164 -0.000001616 0.000002870 22 6 0.000000431 -0.000001829 -0.000001488 23 6 -0.000000016 0.000000285 -0.000000035 24 6 0.000000114 0.000000023 -0.000000917 25 6 -0.000000510 0.000000004 0.000003795 26 6 0.000000136 -0.000000529 -0.000001089 27 6 -0.000000118 0.000001204 -0.000000448 28 6 0.000000084 0.000000072 -0.000000728 29 6 -0.000000335 0.000001869 -0.000000339 30 6 -0.000000156 0.000001316 -0.000000451 31 6 -0.000000047 0.000002048 -0.000000314 32 1 0.000000367 -0.000001122 -0.000001542 33 1 0.000000010 -0.000001092 0.000001049 34 1 0.000000173 -0.000001969 0.000000687 35 1 0.000000047 0.000001506 -0.000001825 36 1 0.000000158 0.000000993 -0.000002136 37 1 0.000000346 0.000000483 -0.000003019 38 1 -0.000000325 0.000001077 0.000001308 39 1 -0.000000314 0.000001924 0.000000474 40 1 0.000000288 -0.000001611 -0.000000502 41 1 -0.000000345 0.000002142 0.000000421 42 1 -0.000000024 -0.000002493 0.000002614 43 1 0.000000543 -0.000002490 -0.000001594 44 1 -0.000000704 0.000000679 0.000004500 45 1 0.000000393 -0.000001445 -0.000001398 46 1 -0.000000150 0.000001654 -0.000000376 47 1 0.000000210 -0.000000307 -0.000000987 48 1 -0.000000363 0.000002818 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004500 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000021 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= -3.55D-11 DEPred=-3.15D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00240 0.00323 0.00472 0.00501 Eigenvalues --- 0.00731 0.00961 0.01296 0.01383 0.01473 Eigenvalues --- 0.01745 0.01783 0.01872 0.02000 0.02018 Eigenvalues --- 0.02081 0.02089 0.02109 0.02118 0.02129 Eigenvalues --- 0.02134 0.02146 0.02162 0.02173 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02256 0.02389 Eigenvalues --- 0.02445 0.02501 0.02893 0.03775 0.04221 Eigenvalues --- 0.04753 0.04904 0.05379 0.05504 0.05517 Eigenvalues --- 0.05621 0.05840 0.05869 0.06517 0.07207 Eigenvalues --- 0.08009 0.08255 0.08268 0.09423 0.12473 Eigenvalues --- 0.14293 0.15334 0.15392 0.15981 0.15995 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16022 0.16078 0.16119 0.16194 0.17198 Eigenvalues --- 0.18083 0.18922 0.19686 0.20355 0.21959 Eigenvalues --- 0.22355 0.22706 0.22982 0.23918 0.23950 Eigenvalues --- 0.24061 0.24342 0.24854 0.24951 0.25000 Eigenvalues --- 0.25199 0.25411 0.25764 0.26037 0.26384 Eigenvalues --- 0.26859 0.27693 0.28474 0.29224 0.30620 Eigenvalues --- 0.31129 0.31663 0.32718 0.34300 0.34420 Eigenvalues --- 0.34544 0.34653 0.34703 0.34830 0.35103 Eigenvalues --- 0.35222 0.35434 0.35467 0.35495 0.35533 Eigenvalues --- 0.35617 0.35667 0.35726 0.35916 0.36072 Eigenvalues --- 0.36133 0.40828 0.41081 0.41361 0.41639 Eigenvalues --- 0.41989 0.42751 0.43936 0.44275 0.44959 Eigenvalues --- 0.45625 0.46135 0.46422 0.46839 0.47153 Eigenvalues --- 0.47172 0.48050 0.48455 0.49394 0.50656 Eigenvalues --- 0.51308 0.53104 0.53693 0.55101 0.59461 Eigenvalues --- 0.62278 0.63160 1.25555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.18626090D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.58462451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 -0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 0.00000 0.00000 0.00000 2.62617 R35 2.04655 -0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 -0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 -0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 -0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 -0.00000 0.00000 -0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 -0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A28 2.10926 -0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 -0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 -0.00000 0.00000 -0.00000 -0.00000 1.93237 A32 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89607 0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 -0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 0.00000 0.00000 0.00000 2.10678 A38 2.19722 0.00000 0.00000 -0.00000 -0.00000 2.19722 A39 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A40 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0.00000 2.10459 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25133 A60 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A61 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A64 2.08811 -0.00000 0.00000 0.00000 0.00000 2.08811 A65 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A66 2.00372 -0.00000 0.00000 0.00000 0.00000 2.00372 A67 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12304 A68 2.15642 0.00000 0.00000 0.00000 0.00000 2.15642 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A71 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A72 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A75 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A76 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A77 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A78 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A79 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A80 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A81 2.08840 -0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A83 2.09846 0.00000 0.00000 -0.00000 -0.00000 2.09846 A84 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.11370 -0.00000 0.00000 -0.00000 -0.00000 3.11370 D3 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D4 3.13499 -0.00000 0.00000 -0.00001 -0.00001 3.13499 D5 -2.79323 -0.00000 0.00000 -0.00000 -0.00000 -2.79323 D6 -0.71566 0.00000 0.00000 -0.00000 -0.00000 -0.71566 D7 1.40947 0.00000 0.00000 -0.00000 -0.00000 1.40947 D8 3.12109 -0.00000 0.00000 0.00000 0.00000 3.12109 D9 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D10 -0.99103 0.00000 0.00000 0.00000 0.00000 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3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D30 -0.91889 0.00000 0.00000 -0.00000 -0.00000 -0.91889 D31 1.25551 0.00000 0.00000 -0.00000 -0.00000 1.25551 D32 -2.98037 0.00000 0.00000 -0.00000 -0.00000 -2.98037 D33 -2.98659 0.00000 0.00000 -0.00000 -0.00000 -2.98659 D34 -0.81219 0.00000 0.00000 -0.00000 -0.00000 -0.81219 D35 1.23511 0.00000 0.00000 -0.00000 -0.00000 1.23511 D36 1.17542 -0.00000 0.00000 -0.00000 -0.00000 1.17542 D37 -2.93337 -0.00000 0.00000 -0.00000 -0.00000 -2.93337 D38 -0.88606 -0.00000 0.00000 -0.00000 -0.00000 -0.88606 D39 1.15145 -0.00000 0.00000 0.00000 0.00000 1.15145 D40 -0.93476 0.00000 0.00000 0.00000 0.00000 -0.93476 D41 -3.03480 0.00000 0.00000 0.00000 0.00000 -3.03480 D42 -3.08492 -0.00000 0.00000 0.00000 0.00000 -3.08492 D43 1.11206 -0.00000 0.00000 0.00000 0.00000 1.11206 D44 -0.98799 -0.00000 0.00000 0.00000 0.00000 -0.98799 D45 -0.97518 -0.00000 0.00000 0.00000 0.00000 -0.97518 D46 -3.06138 0.00000 0.00000 0.00000 0.00000 -3.06138 D47 1.12176 0.00000 0.00000 0.00000 0.00000 1.12176 D48 -3.09849 -0.00000 0.00000 0.00000 0.00000 -3.09849 D49 0.04856 -0.00000 0.00000 0.00000 0.00000 0.04856 D50 1.12792 0.00000 0.00000 0.00000 0.00000 1.12793 D51 -2.00821 0.00000 0.00000 0.00000 0.00000 -2.00821 D52 -0.98776 -0.00000 0.00000 0.00000 0.00000 -0.98776 D53 2.15930 -0.00000 0.00000 0.00000 0.00000 2.15930 D54 1.12767 0.00000 0.00000 -0.00000 -0.00000 1.12767 D55 -0.97696 0.00000 0.00000 -0.00000 -0.00000 -0.97696 D56 -3.06423 0.00000 0.00000 -0.00000 -0.00000 -3.06423 D57 -1.08048 -0.00000 0.00000 -0.00000 -0.00000 -1.08048 D58 3.09807 -0.00000 0.00000 -0.00000 -0.00000 3.09807 D59 1.01080 -0.00000 0.00000 -0.00000 -0.00000 1.01080 D60 -3.12103 0.00000 0.00000 -0.00000 -0.00000 -3.12103 D61 1.05753 0.00000 0.00000 -0.00000 -0.00000 1.05752 D62 -1.02974 0.00000 0.00000 -0.00000 -0.00000 -1.02974 D63 1.96421 0.00000 0.00000 0.00000 0.00000 1.96421 D64 -1.21632 0.00000 0.00000 -0.00000 -0.00000 -1.21632 D65 -2.13027 0.00000 0.00000 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D84 -0.00770 -0.00000 0.00000 0.00000 0.00000 -0.00770 D85 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D86 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13793 D87 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D89 -3.07027 0.00000 0.00000 0.00006 0.00006 -3.07022 D90 0.07205 0.00000 0.00000 0.00006 0.00006 0.07210 D91 0.07442 0.00000 0.00000 0.00006 0.00006 0.07448 D92 -3.06644 0.00000 0.00000 0.00006 0.00006 -3.06638 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00177 D95 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D97 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D98 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D99 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D100 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D101 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D102 0.00918 0.00000 0.00000 0.00001 0.00001 0.00918 D103 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D104 -3.13314 0.00000 0.00000 0.00001 0.00001 -3.13313 D105 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D106 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D108 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14114 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D111 3.13459 -0.00000 0.00000 -0.00001 -0.00001 3.13458 D112 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D113 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D114 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.647547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759263 -1.788622 2.573330 2 9 0 -3.574817 -1.117913 1.751762 3 9 0 -7.052546 -1.122870 -1.405408 4 8 0 -0.882029 0.262056 -1.288566 5 7 0 -2.111502 2.063639 0.702088 6 7 0 1.548881 -1.025123 0.243737 7 7 0 -1.791313 2.766977 -0.420140 8 7 0 -3.438896 3.816358 0.722270 9 7 0 8.657584 1.019061 -1.649282 10 6 0 -1.570866 -0.221842 -0.151414 11 6 0 -0.894436 -1.581159 0.257382 12 6 0 -1.432238 0.809487 1.004705 13 6 0 -3.057710 -0.467875 -0.480328 14 6 0 -0.816474 -2.551476 -0.935745 15 6 0 0.477238 -1.408284 0.870472 16 6 0 -3.986465 -0.899727 0.471615 17 6 0 -3.548644 -0.270462 -1.777059 18 6 0 2.662382 -0.996687 1.066527 19 6 0 -5.327288 -1.127108 0.195722 20 6 0 -4.886919 -0.485096 -2.106417 21 6 0 -3.094684 2.706122 1.362919 22 6 0 2.421634 -1.379280 2.364924 23 6 0 -5.754503 -0.909988 -1.108744 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618357 3.803193 -0.360777 26 6 0 5.141225 -0.601702 1.260302 27 6 0 4.020721 -0.122652 -0.829225 28 6 0 6.349493 -0.193925 0.713182 29 6 0 5.224548 0.287042 -1.387260 30 6 0 6.400546 0.255139 -0.618694 31 6 0 7.645241 0.676365 -1.187527 32 1 0 -1.536839 -2.021091 1.024857 33 1 0 -0.372161 1.022287 1.156659 34 1 0 -1.858024 0.424834 1.930454 35 1 0 -0.164093 -2.148548 -1.711265 36 1 0 -1.808306 -2.720582 -1.361878 37 1 0 -0.415541 -3.514107 -0.607293 38 1 0 -1.063161 1.220975 -1.357160 39 1 0 -2.850959 0.053129 -2.539709 40 1 0 -6.007481 -1.459890 0.969967 41 1 0 -5.254763 -0.328889 -3.113864 42 1 0 -3.515333 2.339375 2.288437 43 1 0 3.110589 -1.440090 3.194198 44 1 0 -2.621736 4.570506 -1.122390 45 1 0 5.125917 -0.950505 2.287081 46 1 0 3.111255 -0.098494 -1.417157 47 1 0 7.255699 -0.222413 1.308114 48 1 0 5.260976 0.632781 -2.414566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461958 0.000000 3 F 8.791924 4.697057 0.000000 4 O 4.670478 4.289407 6.325104 0.000000 5 N 5.155846 3.655869 6.245742 2.952966 0.000000 6 N 2.575545 5.341819 8.758640 3.148668 4.811335 7 N 6.018287 4.794832 6.616814 2.802783 1.362571 8 N 7.243394 5.042356 6.479310 4.818101 2.198729 9 N 9.386001 12.874990 15.857349 9.576398 11.072185 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103580 6.395092 2.405733 3.868277 12 C 3.743452 2.977181 6.413307 2.421054 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921543 4.109289 6.414833 2.836325 5.065459 15 C 1.767462 4.156938 7.871387 3.049441 4.334071 16 C 5.265859 1.362291 3.601924 3.753066 3.514277 17 C 6.307832 3.629247 3.625197 2.762795 3.695886 18 C 2.553327 6.275897 10.025278 4.437764 5.682286 19 C 6.567855 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699648 21 C 6.043238 3.873625 6.163561 4.230800 1.347638 22 C 1.724666 6.033382 10.200060 5.191932 5.930264 23 C 7.533844 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653796 11.186611 5.226190 6.618747 25 C 7.161404 5.440122 6.709649 4.051578 2.100627 26 C 4.725931 8.745135 12.492625 6.597151 7.747109 27 C 4.998995 8.083578 11.133268 4.939226 6.687970 28 C 6.103596 10.021194 13.600221 7.517302 8.757006 29 C 6.319291 9.447549 12.357800 6.107426 7.831941 30 C 6.796326 10.344669 13.546346 7.313322 8.801709 31 C 8.224166 11.736633 14.809107 8.537927 10.034401 32 H 2.779189 2.344670 6.093933 3.315639 4.137564 33 H 3.344890 3.897641 7.469500 2.610947 2.077584 34 H 3.487530 2.315032 6.364465 3.367663 2.063690 35 H 4.397714 4.968682 6.971108 2.550513 5.230601 36 H 4.790284 3.922227 5.482392 3.124019 5.219258 37 H 3.804449 4.613883 7.099636 3.865379 5.975116 38 H 5.275192 4.630788 6.431847 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342155 3.885639 40 H 6.961872 2.577986 2.616897 5.859721 5.259816 41 H 8.404969 5.207600 2.604084 4.775115 5.492337 42 H 5.949260 3.499200 6.176043 4.903519 2.136183 43 H 2.456763 6.846828 11.160031 6.239669 6.764389 44 H 8.094937 6.444162 7.219883 4.649402 3.142203 45 H 4.455563 8.718793 12.727102 7.095842 7.998593 46 H 4.930759 7.468924 10.215299 4.011590 6.036821 47 H 6.801284 10.876525 14.591089 8.555704 9.661146 48 H 7.141969 9.924437 12.478923 6.256343 8.131071 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635173 10.665151 12.640172 0.000000 10 C 3.245648 3.008961 4.534304 10.411755 0.000000 11 C 2.505826 4.491070 5.985281 10.081548 1.572392 12 C 3.582170 2.447629 3.625978 10.435137 1.555464 13 C 4.696326 3.474428 4.466117 11.866993 1.542537 14 C 3.052185 5.431584 7.083461 10.149662 2.571280 15 C 1.299242 4.923902 6.531076 8.897147 2.578105 16 C 5.541454 4.365620 4.754379 12.963485 2.585114 17 C 5.535150 3.762377 4.791742 12.274819 2.560604 18 C 1.384802 6.017537 7.778786 6.883408 4.472600 19 C 6.877093 5.295876 5.318001 14.268382 3.879526 20 C 6.872727 4.796070 5.347967 13.635433 3.858439 21 C 6.061143 2.209475 1.327229 12.248891 3.631555 22 C 2.320896 6.534290 8.002423 7.794419 4.859184 23 C 7.428451 5.449874 5.572522 14.550658 4.346590 24 C 2.463430 6.710964 8.602267 5.409236 5.576852 25 C 6.406556 1.327129 1.358841 11.685824 4.164370 26 C 3.757343 7.888724 9.665775 4.843277 6.869454 27 C 2.841776 6.503618 8.577227 4.845255 5.633393 28 C 4.894603 8.736366 10.578044 3.518502 7.967458 29 C 4.229948 7.503847 9.589654 3.519977 6.925600 30 C 5.091317 8.570607 10.549648 2.596134 7.999329 31 C 6.489159 9.695777 11.677541 1.164258 9.317560 32 H 3.335231 5.007831 6.146966 10.969038 2.149900 33 H 2.952240 2.746676 4.171377 9.455666 2.166980 34 H 4.068709 3.318942 3.932086 11.124101 2.198823 35 H 2.831677 5.336406 7.226793 9.373343 2.850323 36 H 4.089412 5.567806 7.052240 11.117661 2.786630 37 H 3.283025 6.432713 8.040158 10.195929 3.518752 38 H 3.798762 1.948932 4.087072 9.727229 1.947641 39 H 5.316840 3.602831 5.014785 11.583283 2.723637 40 H 7.603621 6.129835 5.873481 15.101980 4.740655 41 H 7.618911 5.369918 5.932653 14.054016 4.728495 42 H 6.414586 3.239055 2.154112 12.861911 4.036540 43 H 3.363978 7.402128 8.754223 7.763754 5.881604 44 H 7.111358 2.106056 2.153894 11.836952 5.001372 45 H 4.120194 8.306431 9.926109 5.643299 7.164084 46 H 2.461346 5.765427 7.925131 5.662559 4.851761 47 H 5.860461 9.683581 11.446800 3.500390 8.946422 48 H 4.857455 7.633303 9.780730 3.503115 7.247503 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093854 0.000000 15 C 1.512367 2.929612 3.899344 2.498599 0.000000 16 C 3.173466 3.119243 1.398313 3.841586 4.510251 17 C 3.591892 3.658371 1.400535 3.657264 4.950937 18 C 3.694222 4.475712 5.949105 4.304521 2.232197 19 C 4.456472 4.424508 2.458174 4.863794 5.850373 20 C 4.767475 4.825956 2.447544 4.712635 6.203896 21 C 4.944096 2.547404 3.670583 6.173851 5.470783 22 C 3.934312 4.636078 6.240939 4.770095 2.452530 23 C 5.092840 5.109328 2.804116 5.206586 6.557452 24 C 4.960798 5.585698 7.083415 5.363399 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185320 26 C 6.196321 6.728091 8.382734 6.642170 4.749244 27 C 5.240871 5.828117 7.095427 5.413777 4.134984 28 C 7.389634 7.851571 9.486568 7.721922 5.998566 29 C 6.605831 7.092761 8.365897 6.689918 5.523445 30 C 7.573392 8.018431 9.486859 7.750031 6.330100 31 C 8.950434 9.339391 10.787148 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590571 34 H 2.784184 1.089157 2.836908 4.261261 3.152353 35 H 2.175063 4.211253 3.565513 1.090588 2.761279 36 H 2.180698 4.266560 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425685 2.756677 3.803923 3.774675 39 H 3.784520 3.892007 2.134301 3.673663 4.984170 40 H 5.163885 5.107262 3.433453 5.636476 6.485687 41 H 5.652073 5.733255 3.432473 5.420563 7.063700 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968402 5.521934 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022896 45 H 6.384517 6.910243 8.652353 6.947065 4.881245 46 H 4.587804 5.228114 6.250618 4.655742 3.726506 47 H 8.329162 8.754263 10.470204 8.695942 6.895314 48 H 7.066112 7.518095 8.611228 7.018675 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676113 6.869514 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204953 2.430216 0.000000 21 C 3.819927 4.350356 6.851456 4.586995 5.043042 22 C 6.699129 7.350491 1.374835 8.050765 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849327 1.474364 9.305397 9.220470 25 C 4.968104 4.412024 7.277517 5.652953 5.155876 26 C 9.166547 9.211357 2.517584 10.535614 10.578851 27 C 8.149298 7.629910 2.490562 9.457522 9.006034 28 C 10.362845 10.206874 3.789996 11.725435 11.588437 29 C 9.471358 8.799526 3.772762 10.763220 10.166374 30 C 10.507735 10.030176 4.287296 11.837059 11.409125 31 C 11.854679 11.249315 5.719156 13.170133 12.619366 32 H 2.750310 3.868177 4.322568 3.981731 4.836031 33 H 4.150496 4.513086 3.645934 5.486035 5.770867 34 H 2.900506 4.133677 4.816758 4.177752 5.128207 35 H 4.575484 3.871268 4.126968 5.598082 5.022779 36 H 3.379584 3.033848 5.371780 4.165154 3.876802 37 H 4.555275 4.658961 4.314243 5.519770 5.604953 38 H 4.048148 2.928877 4.967087 5.109571 4.253609 39 H 3.356394 1.083103 6.671130 3.873984 2.150015 40 H 2.155607 3.873857 8.682765 1.082987 3.416141 41 H 3.845789 2.168249 8.977906 3.405257 1.083817 42 H 3.743607 4.831213 7.126467 4.436118 5.401262 43 H 7.620540 8.392067 2.219116 8.960278 9.642026 44 H 5.858907 4.972195 7.981660 6.443620 5.626587 45 H 9.291609 9.603525 2.749707 10.661822 10.944236 46 H 7.388307 6.671833 2.678978 8.652655 8.037123 47 H 11.293571 11.236299 4.664378 12.664417 12.616307 48 H 9.807843 8.878720 4.639598 11.046364 10.213931 21 22 23 24 25 21 C 0.000000 22 C 6.937167 0.000000 23 C 5.124452 8.895831 0.000000 24 C 7.823504 2.545196 9.849464 0.000000 25 C 2.097994 7.725865 5.710424 7.944574 0.000000 26 C 8.875947 3.036609 11.154565 1.406973 9.068744 27 C 7.964700 3.786658 9.810863 1.406464 7.727164 28 C 9.900753 4.422827 12.261276 2.431890 9.876877 29 C 9.089833 4.971101 11.047625 2.432116 8.656105 30 C 10.004674 5.234982 12.220592 2.813104 9.695144 31 C 11.223666 6.643166 13.493549 4.244979 10.761135 32 H 4.988759 4.228144 4.855460 5.705234 6.083745 33 H 3.207799 3.877205 6.151044 4.659187 3.883484 34 H 2.656257 4.664661 5.118693 6.069858 4.152248 35 H 6.450332 4.888054 5.757582 4.935855 6.578028 36 H 6.207125 5.794872 4.349114 6.428272 6.649664 37 H 7.053425 4.630457 5.961325 5.385206 7.645656 38 H 3.705614 5.723550 5.158624 5.645206 3.174786 39 H 4.725280 7.342169 3.377251 7.482244 4.343366 40 H 5.098476 8.544143 2.165047 10.014390 6.399772 41 H 5.823987 9.489336 2.146608 9.898508 5.621764 42 H 1.080756 7.005842 5.207022 8.215627 3.156844 43 H 7.684404 1.079839 9.868443 2.952488 8.541118 44 H 3.142669 8.543821 6.312704 8.506355 1.081126 45 H 9.044516 2.739170 11.398105 2.167361 9.464808 46 H 7.355840 4.052175 8.908160 2.149809 7.011959 47 H 10.756846 5.081670 13.250634 3.414228 10.792946 48 H 9.401340 5.912172 11.199379 3.414594 8.738047 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794151 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831298 6.158584 8.101229 7.540699 8.419296 33 H 5.748523 4.955001 6.845180 6.191549 7.043433 34 H 7.105798 6.517301 8.320334 7.822343 8.644705 35 H 6.274499 4.732326 7.219784 5.922375 7.075726 36 H 7.724084 6.403946 8.788604 7.649019 8.763132 37 H 6.545814 5.588528 7.650683 6.845999 7.788863 38 H 6.976222 5.284875 7.825324 6.356763 7.562083 39 H 8.873775 7.083547 9.761693 8.160678 9.451002 40 H 11.185456 10.275706 12.424308 11.608910 12.626333 41 H 11.282035 9.554931 12.219789 10.638444 11.933699 42 H 9.200163 8.519009 10.306010 9.700946 10.541352 43 H 2.926830 4.330348 4.266013 5.333064 5.313733 44 H 9.627695 8.138422 10.322407 8.943288 10.013874 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822500 0.000000 33 H 8.360240 3.261288 0.000000 34 H 10.004855 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280476 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103458 2.479984 4.867472 4.902671 1.773903 38 H 8.727064 4.050847 2.614621 3.474774 3.505338 39 H 10.601275 4.328445 4.554870 4.594175 3.571127 40 H 13.986250 4.506063 6.160591 4.657544 6.465945 41 H 13.081720 5.815112 6.625922 6.127894 5.585102 42 H 11.807046 4.952246 3.590985 2.557400 6.882578 43 H 6.651464 5.161606 4.726988 5.455465 5.940455 44 H 10.980865 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865251 5.949674 7.127003 6.738417 46 H 4.605449 5.591475 4.473798 6.014492 3.875194 47 H 2.681002 8.979097 7.730231 9.157848 8.238929 48 H 2.681835 8.067400 6.681137 8.342817 6.136920 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188712 4.731878 2.441005 0.000000 40 H 4.965875 6.162577 6.086777 4.956883 0.000000 41 H 4.546175 6.312415 4.801834 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383243 4.731129 43 H 6.825908 5.584485 6.724307 8.405203 9.385456 44 H 7.340231 8.396046 3.701842 4.740045 7.225434 45 H 8.033151 6.757012 7.503366 9.377405 11.222602 46 H 5.574988 4.976001 4.378396 6.068864 9.523818 47 H 9.773735 8.564576 8.853840 10.817864 13.325075 48 H 7.894805 7.258496 6.438850 8.133581 11.950417 41 42 43 44 45 41 H 0.000000 42 H 6.271372 0.000000 43 H 10.535915 7.681640 0.000000 44 H 5.907865 4.172553 9.360542 0.000000 45 H 11.718153 9.246324 2.263648 10.106047 0.000000 46 H 8.539447 7.974102 4.802548 7.399570 4.301878 47 H 13.269396 11.114806 4.714020 11.244694 2.454479 48 H 10.582750 10.102193 6.354462 8.905759 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287469044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2445. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2470 749. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2445. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3319 2890. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.40D-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 0.000000487 -0.000002282 -0.000001652 2 9 0.000000350 -0.000002004 -0.000000505 3 9 -0.000000112 0.000000383 -0.000000098 4 8 -0.000000176 0.000001038 0.000000388 5 7 -0.000000313 -0.000000898 0.000002271 6 7 0.000000047 -0.000000055 -0.000000902 7 7 -0.000000360 0.000000257 0.000002772 8 7 -0.000000323 -0.000001122 0.000003863 9 7 -0.000000422 0.000002496 0.000000002 10 6 -0.000000011 -0.000000166 0.000000139 11 6 0.000000181 -0.000000230 -0.000001202 12 6 0.000000046 -0.000001156 0.000000902 13 6 -0.000000036 0.000000058 -0.000000049 14 6 0.000000201 0.000000691 -0.000002131 15 6 0.000000365 -0.000000705 -0.000001316 16 6 0.000000217 -0.000000916 -0.000000165 17 6 -0.000000190 0.000001171 0.000000275 18 6 0.000000259 -0.000000681 -0.000001162 19 6 0.000000055 -0.000000839 -0.000000354 20 6 -0.000000247 0.000001280 0.000000239 21 6 -0.000000083 -0.000001637 0.000002902 22 6 0.000000407 -0.000001817 -0.000001402 23 6 0.000000098 0.000000299 0.000000015 24 6 0.000000112 0.000000024 -0.000000913 25 6 -0.000000569 -0.000000008 0.000003782 26 6 0.000000309 -0.000000479 -0.000001130 27 6 -0.000000084 0.000001247 -0.000000561 28 6 0.000000012 0.000000156 -0.000000939 29 6 -0.000000109 0.000001836 -0.000000191 30 6 -0.000000134 0.000001320 -0.000000443 31 6 -0.000000198 0.000001987 -0.000000262 32 1 0.000000380 -0.000001120 -0.000001511 33 1 0.000000012 -0.000001085 0.000001049 34 1 0.000000122 -0.000001989 0.000000699 35 1 0.000000038 0.000001511 -0.000001807 36 1 0.000000152 0.000000984 -0.000002153 37 1 0.000000340 0.000000472 -0.000003028 38 1 -0.000000301 0.000001132 0.000001294 39 1 -0.000000308 0.000001921 0.000000486 40 1 0.000000304 -0.000001615 -0.000000490 41 1 -0.000000345 0.000002145 0.000000423 42 1 -0.000000039 -0.000002479 0.000002623 43 1 0.000000579 -0.000002488 -0.000001567 44 1 -0.000000707 0.000000685 0.000004504 45 1 0.000000384 -0.000001440 -0.000001333 46 1 -0.000000175 0.000001624 -0.000000390 47 1 0.000000166 -0.000000292 -0.000000979 48 1 -0.000000383 0.000002785 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004504 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000032 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 DE= 4.77D-11 DEPred=-6.65D-12 R=-7.18D+00 Trust test=-7.18D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00240 0.00340 0.00454 0.00500 Eigenvalues --- 0.00734 0.00961 0.01296 0.01385 0.01472 Eigenvalues --- 0.01745 0.01788 0.01873 0.02000 0.02018 Eigenvalues --- 0.02081 0.02088 0.02109 0.02118 0.02129 Eigenvalues --- 0.02135 0.02146 0.02162 0.02173 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02256 0.02388 Eigenvalues --- 0.02445 0.02497 0.02894 0.03774 0.04244 Eigenvalues --- 0.04760 0.04911 0.05391 0.05506 0.05517 Eigenvalues --- 0.05620 0.05833 0.05866 0.06521 0.07207 Eigenvalues --- 0.08002 0.08255 0.08291 0.09422 0.12477 Eigenvalues --- 0.14292 0.15340 0.15380 0.15979 0.15998 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16025 0.16077 0.16120 0.16201 0.17197 Eigenvalues --- 0.18086 0.18911 0.19684 0.20243 0.21959 Eigenvalues --- 0.22352 0.22705 0.23016 0.23913 0.23963 Eigenvalues --- 0.24064 0.24344 0.24854 0.24955 0.25001 Eigenvalues --- 0.25199 0.25412 0.25766 0.26045 0.26390 Eigenvalues --- 0.26870 0.27669 0.28503 0.29233 0.30647 Eigenvalues --- 0.31126 0.31651 0.32579 0.34290 0.34419 Eigenvalues --- 0.34544 0.34650 0.34705 0.34827 0.35102 Eigenvalues --- 0.35226 0.35434 0.35466 0.35499 0.35533 Eigenvalues --- 0.35619 0.35669 0.35726 0.35919 0.36074 Eigenvalues --- 0.36116 0.40798 0.41132 0.41301 0.41639 Eigenvalues --- 0.42000 0.42752 0.43939 0.44282 0.44986 Eigenvalues --- 0.45630 0.46146 0.46444 0.46840 0.47155 Eigenvalues --- 0.47169 0.48043 0.48514 0.49428 0.50654 Eigenvalues --- 0.51314 0.53120 0.53716 0.55095 0.59409 Eigenvalues --- 0.62204 0.63208 1.25586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.46668871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40997 0.59003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 -0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 -0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 -0.00000 0.00000 0.00000 2.50810 R14 2.56784 -0.00000 -0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 -0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 -0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 -0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 -0.00000 0.00000 2.78614 R34 2.62617 -0.00000 -0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 -0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65879 0.00000 0.00000 -0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 -0.00000 0.00000 2.65783 R42 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 -0.00000 -0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 -0.00000 -0.00000 0.00000 0.00000 2.62424 R46 2.04700 0.00000 -0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 -0.00000 -0.00000 0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 -0.00000 0.00000 0.00000 2.04925 R49 2.65551 -0.00000 -0.00000 0.00000 -0.00000 2.65551 R50 2.04948 0.00000 -0.00000 0.00000 0.00000 2.04948 R51 2.70585 -0.00000 -0.00000 0.00000 -0.00000 2.70585 A1 1.55710 0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 0.00000 0.00000 0.00000 0.00000 1.87702 A3 2.10072 0.00000 -0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 -0.00000 -0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 0.00000 -0.00000 0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 0.00000 0.00000 -0.00000 0.00000 1.87044 A10 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 -0.00000 -0.00000 -0.00000 -0.00000 1.91943 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 0.00000 0.00000 -0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 0.00000 0.00000 1.97877 A17 1.85209 0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 0.00000 0.00000 -0.00000 0.00000 1.91794 A19 1.89665 -0.00000 -0.00000 0.00000 -0.00000 1.89665 A20 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 -0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A25 1.94201 -0.00000 -0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 -0.00000 -0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 0.00000 0.00000 2.10926 A29 2.02754 0.00000 0.00000 0.00000 0.00000 2.02754 A30 1.92673 -0.00000 -0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A35 1.88996 -0.00000 -0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 -0.00000 -0.00000 -0.00000 -0.00000 1.97861 A37 2.10678 -0.00000 -0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 0.00000 0.00000 0.00000 0.00000 2.19722 A39 2.08116 -0.00000 -0.00000 0.00000 0.00000 2.08116 A40 2.04043 0.00000 0.00000 -0.00000 0.00000 2.04043 A41 2.16160 -0.00000 -0.00000 -0.00000 -0.00000 2.16160 A42 2.13325 -0.00000 -0.00000 -0.00000 -0.00000 2.13325 A43 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A45 1.99831 -0.00000 -0.00000 -0.00000 -0.00000 1.99830 A46 2.07621 -0.00000 -0.00000 -0.00000 -0.00000 2.07621 A47 2.20866 0.00000 0.00000 0.00000 0.00000 2.20867 A48 2.04661 -0.00000 -0.00000 -0.00000 -0.00000 2.04661 A49 2.11190 -0.00000 -0.00000 -0.00000 -0.00000 2.11190 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06786 -0.00000 -0.00000 -0.00000 -0.00000 2.06786 A52 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A53 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.324588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788634 2.573323 2 9 0 -3.574814 -1.117920 1.751760 3 9 0 -7.052549 -1.122861 -1.405404 4 8 0 -0.882030 0.262058 -1.288568 5 7 0 -2.111499 2.063636 0.702093 6 7 0 1.548881 -1.025124 0.243734 7 7 0 -1.791310 2.766977 -0.420133 8 7 0 -3.438891 3.816357 0.722281 9 7 0 8.657584 1.019062 -1.649280 10 6 0 -1.570866 -0.221843 -0.151415 11 6 0 -0.894437 -1.581162 0.257375 12 6 0 -1.432237 0.809483 1.004706 13 6 0 -3.057710 -0.467874 -0.480328 14 6 0 -0.816475 -2.551475 -0.935754 15 6 0 0.477237 -1.408289 0.870466 16 6 0 -3.986465 -0.899729 0.471614 17 6 0 -3.548647 -0.270456 -1.777058 18 6 0 2.662381 -0.996690 1.066525 19 6 0 -5.327288 -1.127107 0.195723 20 6 0 -4.886923 -0.485087 -2.106415 21 6 0 -3.094680 2.706119 1.362926 22 6 0 2.421632 -1.379288 2.364920 23 6 0 -5.754505 -0.909982 -1.108741 24 6 0 3.956493 -0.572111 0.501941 25 6 0 -2.618354 3.803194 -0.360767 26 6 0 5.141217 -0.601665 1.260314 27 6 0 4.020727 -0.122686 -0.829237 28 6 0 6.349485 -0.193889 0.713194 29 6 0 5.224555 0.287008 -1.387272 30 6 0 6.400545 0.255139 -0.618693 31 6 0 7.645241 0.676366 -1.187526 32 1 0 -1.536839 -2.021096 1.024850 33 1 0 -0.372160 1.022281 1.156660 34 1 0 -1.858023 0.424827 1.930454 35 1 0 -0.164093 -2.148545 -1.711273 36 1 0 -1.808307 -2.720578 -1.361888 37 1 0 -0.415543 -3.514108 -0.607305 38 1 0 -1.063160 1.220977 -1.357158 39 1 0 -2.850962 0.053139 -2.539708 40 1 0 -6.007480 -1.459891 0.969968 41 1 0 -5.254768 -0.328875 -3.113860 42 1 0 -3.515329 2.339370 2.288444 43 1 0 3.110587 -1.440104 3.194193 44 1 0 -2.621732 4.570509 -1.122377 45 1 0 5.125903 -0.950438 2.287103 46 1 0 3.111267 -0.098555 -1.417178 47 1 0 7.255685 -0.222348 1.308136 48 1 0 5.260988 0.632719 -2.414586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670479 4.289407 6.325104 0.000000 5 N 5.155847 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758641 3.148669 4.811332 7 N 6.018288 4.794834 6.616814 2.802783 1.362572 8 N 7.243395 5.042359 6.479309 4.818100 2.198728 9 N 9.386002 12.874988 15.857351 9.576399 11.072183 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743452 2.977181 6.413306 2.421055 1.458038 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921543 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699646 21 C 6.043238 3.873627 6.163559 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191934 5.930262 23 C 7.533843 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186612 5.226191 6.618743 25 C 7.161404 5.440124 6.709648 4.051578 2.100627 26 C 4.725931 8.745127 12.492623 6.597145 7.747086 27 C 4.998995 8.083581 11.133273 4.939235 6.687988 28 C 6.103597 10.021186 13.600219 7.517297 8.756986 29 C 6.319291 9.447552 12.357805 6.107434 7.831957 30 C 6.796327 10.344667 13.546348 7.313323 8.801707 31 C 8.224167 11.736631 14.809109 8.537928 10.034399 32 H 2.779188 2.344668 6.093933 3.315639 4.137565 33 H 3.344890 3.897640 7.469499 2.610948 2.077584 34 H 3.487531 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968682 6.971112 2.550513 5.230601 36 H 4.790284 3.922227 5.482396 3.124017 5.219258 37 H 3.804448 4.613881 7.099638 3.865379 5.975117 38 H 5.275193 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961869 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949260 3.499202 6.176041 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239671 6.764388 44 H 8.094938 6.444164 7.219883 4.649402 3.142203 45 H 4.455564 8.718780 12.727098 7.095832 7.998556 46 H 4.930760 7.468933 10.215307 4.011609 6.036859 47 H 6.801284 10.876515 14.591086 8.555696 9.661116 48 H 7.141970 9.924443 12.478930 6.256356 8.131100 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665149 12.640169 0.000000 10 C 3.245647 3.008962 4.534305 10.411755 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582167 2.447629 3.625978 10.435135 1.555464 13 C 4.696326 3.474429 4.466117 11.866994 1.542537 14 C 3.052187 5.431584 7.083462 10.149662 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754380 12.963484 2.585114 17 C 5.535152 3.762376 4.791740 12.274822 2.560604 18 C 1.384802 6.017534 7.778782 6.883409 4.472600 19 C 6.877093 5.295877 5.318002 14.268382 3.879526 20 C 6.872729 4.796069 5.347965 13.635436 3.858439 21 C 6.061140 2.209475 1.327229 12.248888 3.631556 22 C 2.320896 6.534288 8.002420 7.794420 4.859184 23 C 7.428452 5.449874 5.572521 14.550660 4.346590 24 C 2.463430 6.710960 8.602262 5.409236 5.576851 25 C 6.406553 1.327129 1.358841 11.685822 4.164370 26 C 3.757344 7.888701 9.665747 4.843277 6.869448 27 C 2.841775 6.503638 8.577248 4.845255 5.633400 28 C 4.894604 8.736344 10.578018 3.518502 7.967452 29 C 4.229947 7.503864 9.589673 3.519977 6.925606 30 C 5.091316 8.570604 10.549644 2.596134 7.999329 31 C 6.489158 9.695775 11.677538 1.164258 9.317560 32 H 3.335231 5.007832 6.146967 10.969038 2.149900 33 H 2.952237 2.746676 4.171377 9.455664 2.166980 34 H 4.068707 3.318943 3.932086 11.124100 2.198823 35 H 2.831678 5.336406 7.226793 9.373343 2.850324 36 H 4.089413 5.567806 7.052240 11.117661 2.786629 37 H 3.283027 6.432713 8.040158 10.195929 3.518752 38 H 3.798761 1.948932 4.087072 9.727229 1.947641 39 H 5.316843 3.602829 5.014782 11.583286 2.723637 40 H 7.603620 6.129836 5.873482 15.101979 4.740655 41 H 7.618913 5.369917 5.932650 14.054020 4.728495 42 H 6.414584 3.239055 2.154112 12.861909 4.036540 43 H 3.363978 7.402127 8.754222 7.763756 5.881604 44 H 7.111356 2.106056 2.153894 11.836950 5.001372 45 H 4.120197 8.306392 9.926062 5.643298 7.164073 46 H 2.461343 5.765470 7.925175 5.662558 4.851776 47 H 5.860462 9.683549 11.446761 3.500390 8.946413 48 H 4.857453 7.633336 9.780766 3.503115 7.247513 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591894 3.658370 1.400535 3.657267 4.950938 18 C 3.694223 4.475709 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767476 4.825955 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670584 6.173851 5.470782 22 C 3.934312 4.636077 6.240938 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585695 7.083415 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728073 8.382729 6.642181 4.749245 27 C 5.240870 5.828130 7.095433 5.413768 4.134983 28 C 7.389635 7.851556 9.486564 7.721931 5.998566 29 C 6.605829 7.092772 8.365902 6.689910 5.523444 30 C 7.573392 8.018429 9.486859 7.750032 6.330100 31 C 8.950434 9.339390 10.787149 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803922 3.774675 39 H 3.784522 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636477 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521933 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384520 6.910214 8.652345 6.947085 4.881248 46 H 4.587801 5.228143 6.250630 4.655721 3.726504 47 H 8.329163 8.754241 10.470197 8.695956 6.895315 48 H 7.066109 7.518116 8.611237 7.018660 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851452 4.586995 5.043040 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849328 1.474364 9.305396 9.220472 25 C 4.968106 4.412023 7.277514 5.652954 5.155875 26 C 9.166541 9.211355 2.517584 10.535609 10.578849 27 C 8.149303 7.629916 2.490562 9.457526 9.006040 28 C 10.362839 10.206872 3.789996 11.725430 11.588437 29 C 9.471362 8.799532 3.772762 10.763224 10.166380 30 C 10.507734 10.030178 4.287296 11.837059 11.409127 31 C 11.854678 11.249317 5.719157 13.170133 12.619368 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150496 4.513086 3.645930 5.486035 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598085 5.022783 36 H 3.379585 3.033850 5.371781 4.165157 3.876805 37 H 4.555275 4.658963 4.314246 5.519771 5.604956 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126464 4.436118 5.401259 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858909 4.972195 7.981657 6.443622 5.626586 45 H 9.291600 9.603520 2.749708 10.661815 10.944233 46 H 7.388316 6.671845 2.678978 8.652664 8.037133 47 H 11.293563 11.236295 4.664379 12.664410 12.616304 48 H 9.807851 8.878729 4.639598 11.046371 10.213939 21 22 23 24 25 21 C 0.000000 22 C 6.937164 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823499 2.545196 9.849464 0.000000 25 C 2.097995 7.725862 5.710424 7.944569 0.000000 26 C 8.875921 3.036609 11.154562 1.406973 9.068717 27 C 7.964718 3.786659 9.810868 1.406464 7.727186 28 C 9.900730 4.422827 12.261273 2.431890 9.876852 29 C 9.089849 4.971102 11.047630 2.432116 8.656125 30 C 10.004670 5.234983 12.220594 2.813104 9.695141 31 C 11.223663 6.643167 13.493550 4.244979 10.761132 32 H 4.988759 4.228144 4.855460 5.705233 6.083746 33 H 3.207798 3.877203 6.151043 4.659183 3.883484 34 H 2.656257 4.664659 5.118691 6.069855 4.152248 35 H 6.450333 4.888054 5.757585 4.935857 6.578028 36 H 6.207126 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630458 5.961327 5.385209 7.645657 38 H 3.705614 5.723549 5.158625 5.645205 3.174786 39 H 4.725278 7.342171 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014388 6.399774 41 H 5.823984 9.489337 2.146608 9.898511 5.621762 42 H 1.080756 7.005839 5.207020 8.215622 3.156844 43 H 7.684402 1.079839 9.868441 2.952489 8.541117 44 H 3.142669 8.543820 6.312704 8.506351 1.081126 45 H 9.044473 2.739169 11.398100 2.167361 9.464764 46 H 7.355879 4.052177 8.908169 2.149809 7.012004 47 H 10.756811 5.081670 13.250630 3.414228 10.792908 48 H 9.401371 5.912173 11.199386 3.414594 8.738084 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101230 7.540698 8.419296 33 H 5.748502 4.955017 6.845162 6.191562 7.043431 34 H 7.105782 6.517313 8.320320 7.822353 8.644703 35 H 6.274510 4.732316 7.219794 5.922366 7.075726 36 H 7.724094 6.403937 8.788612 7.649011 8.763133 37 H 6.545832 5.588514 7.650698 6.845987 7.788865 38 H 6.976208 5.284889 7.825313 6.356774 7.562081 39 H 8.873774 7.083555 9.761692 8.160685 9.451005 40 H 11.185451 10.275709 12.424303 11.608913 12.626333 41 H 11.282036 9.554938 12.219790 10.638451 11.933703 42 H 9.200138 8.519026 10.305988 9.700962 10.541349 43 H 2.926829 4.330350 4.266013 5.333066 5.313735 44 H 9.627668 8.138445 10.322381 8.943309 10.013871 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360238 3.261287 0.000000 34 H 10.004854 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280475 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103459 2.479984 4.867472 4.902671 1.773903 38 H 8.727063 4.050848 2.614621 3.474773 3.505338 39 H 10.601278 4.328445 4.554870 4.594173 3.571132 40 H 13.986249 4.506062 6.160590 4.657542 6.465947 41 H 13.081724 5.815112 6.625922 6.127891 5.585107 42 H 11.807043 4.952247 3.590985 2.557400 6.882579 43 H 6.651465 5.161605 4.726987 5.455464 5.940456 44 H 10.980862 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865254 5.949640 7.126975 6.738436 46 H 4.605449 5.591471 4.473833 6.014517 3.875169 47 H 2.681002 8.979099 7.730205 9.157827 8.238943 48 H 2.681836 8.067398 6.681161 8.342836 6.136903 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188714 4.731880 2.441005 0.000000 40 H 4.965877 6.162577 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383241 4.731129 43 H 6.825908 5.584486 6.724308 8.405205 9.385453 44 H 7.340231 8.396047 3.701842 4.740043 7.225437 45 H 8.033169 6.757043 7.503345 9.377401 11.222594 46 H 5.574969 4.975971 4.378426 6.068877 9.523826 47 H 9.773748 8.564599 8.853823 10.817861 13.325068 48 H 7.894790 7.258474 6.438871 8.133591 11.950423 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681639 0.000000 44 H 5.907864 4.172553 9.360541 0.000000 45 H 11.718152 9.246282 2.263644 10.106001 0.000000 46 H 8.539457 7.974139 4.802551 7.399618 4.301879 47 H 13.269395 11.114772 4.714020 11.244654 2.454478 48 H 10.582759 10.102222 6.354465 8.905800 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287492771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 441. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1175 553. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2410 726. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000002203 -0.000001638 2 9 0.000000347 -0.000002021 -0.000000469 3 9 -0.000000045 0.000000390 -0.000000077 4 8 -0.000000203 0.000001078 0.000000423 5 7 -0.000000112 -0.000000851 0.000002054 6 7 0.000000269 0.000000005 -0.000001113 7 7 -0.000000472 0.000000074 0.000002941 8 7 -0.000000476 -0.000000946 0.000003908 9 7 -0.000000218 0.000002562 -0.000000095 10 6 -0.000000019 -0.000000036 0.000000085 11 6 0.000000187 -0.000000345 -0.000001266 12 6 -0.000000029 -0.000001007 0.000000991 13 6 -0.000000026 0.000000030 0.000000033 14 6 0.000000176 0.000000716 -0.000002110 15 6 0.000000112 -0.000000785 -0.000001121 16 6 0.000000157 -0.000000902 -0.000000318 17 6 -0.000000171 0.000001147 0.000000303 18 6 0.000000328 -0.000000672 -0.000000958 19 6 0.000000168 -0.000000836 -0.000000270 20 6 -0.000000198 0.000001287 0.000000232 21 6 -0.000000073 -0.000001761 0.000002896 22 6 0.000000424 -0.000001819 -0.000001527 23 6 -0.000000039 0.000000285 -0.000000043 24 6 0.000000110 0.000000026 -0.000000942 25 6 -0.000000434 -0.000000057 0.000003753 26 6 0.000000161 -0.000000523 -0.000001104 27 6 -0.000000063 0.000001217 -0.000000456 28 6 0.000000111 0.000000121 -0.000000873 29 6 -0.000000213 0.000001874 -0.000000270 30 6 -0.000000035 0.000001354 -0.000000505 31 6 -0.000000473 0.000001903 -0.000000116 32 1 0.000000363 -0.000001119 -0.000001541 33 1 -0.000000010 -0.000001108 0.000001043 34 1 0.000000181 -0.000001972 0.000000685 35 1 0.000000053 0.000001512 -0.000001833 36 1 0.000000159 0.000000993 -0.000002141 37 1 0.000000348 0.000000477 -0.000003016 38 1 -0.000000309 0.000001053 0.000001301 39 1 -0.000000330 0.000001917 0.000000476 40 1 0.000000281 -0.000001612 -0.000000507 41 1 -0.000000345 0.000002143 0.000000419 42 1 -0.000000046 -0.000002489 0.000002637 43 1 0.000000510 -0.000002497 -0.000001628 44 1 -0.000000713 0.000000699 0.000004495 45 1 0.000000391 -0.000001444 -0.000001396 46 1 -0.000000161 0.000001653 -0.000000382 47 1 0.000000167 -0.000000312 -0.000000995 48 1 -0.000000378 0.000002801 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004495 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000030 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= 1.82D-12 DEPred=-9.32D-12 R=-1.95D-01 Trust test=-1.95D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00240 0.00323 0.00482 0.00502 Eigenvalues --- 0.00730 0.00961 0.01296 0.01383 0.01474 Eigenvalues --- 0.01745 0.01784 0.01871 0.02000 0.02018 Eigenvalues --- 0.02081 0.02089 0.02108 0.02118 0.02129 Eigenvalues --- 0.02135 0.02146 0.02162 0.02173 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02256 0.02389 Eigenvalues --- 0.02445 0.02505 0.02894 0.03775 0.04218 Eigenvalues --- 0.04753 0.04909 0.05389 0.05510 0.05518 Eigenvalues --- 0.05621 0.05843 0.05869 0.06518 0.07207 Eigenvalues --- 0.08012 0.08255 0.08264 0.09422 0.12468 Eigenvalues --- 0.14282 0.15354 0.15395 0.15980 0.15997 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16030 0.16078 0.16119 0.16205 0.17196 Eigenvalues --- 0.18083 0.18910 0.19720 0.20376 0.21958 Eigenvalues --- 0.22354 0.22709 0.22983 0.23921 0.23942 Eigenvalues --- 0.24066 0.24346 0.24860 0.24966 0.25009 Eigenvalues --- 0.25206 0.25411 0.25766 0.26051 0.26383 Eigenvalues --- 0.26855 0.27691 0.28500 0.29239 0.30627 Eigenvalues --- 0.31142 0.31641 0.32726 0.34289 0.34420 Eigenvalues --- 0.34544 0.34655 0.34703 0.34828 0.35102 Eigenvalues --- 0.35235 0.35434 0.35469 0.35493 0.35533 Eigenvalues --- 0.35618 0.35668 0.35727 0.35919 0.36065 Eigenvalues --- 0.36146 0.40736 0.41083 0.41315 0.41619 Eigenvalues --- 0.41978 0.42756 0.43937 0.44300 0.45023 Eigenvalues --- 0.45614 0.46139 0.46440 0.46885 0.47156 Eigenvalues --- 0.47180 0.48030 0.48362 0.49384 0.50548 Eigenvalues --- 0.51309 0.53085 0.53727 0.55089 0.59459 Eigenvalues --- 0.62215 0.63105 1.25451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-9.26203818D-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: 0.60403 0.39597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 -0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 -0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 -0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 -0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 -0.00000 0.00000 2.97139 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 2.90990 0.00000 -0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 -0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 -0.00000 0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R28 2.06602 0.00000 -0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 -0.00000 0.00000 -0.00000 2.62231 R30 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R31 2.04677 -0.00000 -0.00000 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-3.14025 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 -0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 -0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.040136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788631 2.573325 2 9 0 -3.574814 -1.117917 1.751761 3 9 0 -7.052548 -1.122865 -1.405403 4 8 0 -0.882030 0.262057 -1.288568 5 7 0 -2.111500 2.063637 0.702089 6 7 0 1.548881 -1.025123 0.243735 7 7 0 -1.791311 2.766977 -0.420138 8 7 0 -3.438892 3.816358 0.722275 9 7 0 8.657584 1.019063 -1.649280 10 6 0 -1.570866 -0.221842 -0.151415 11 6 0 -0.894437 -1.581161 0.257377 12 6 0 -1.432237 0.809485 1.004705 13 6 0 -3.057710 -0.467875 -0.480328 14 6 0 -0.816474 -2.551475 -0.935751 15 6 0 0.477237 -1.408287 0.870468 16 6 0 -3.986465 -0.899728 0.471615 17 6 0 -3.548646 -0.270458 -1.777058 18 6 0 2.662381 -0.996689 1.066526 19 6 0 -5.327288 -1.127108 0.195724 20 6 0 -4.886923 -0.485090 -2.106414 21 6 0 -3.094681 2.706121 1.362922 22 6 0 2.421633 -1.379286 2.364921 23 6 0 -5.754505 -0.909985 -1.108740 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618355 3.803194 -0.360773 26 6 0 5.141221 -0.601680 1.260309 27 6 0 4.020725 -0.122671 -0.829231 28 6 0 6.349488 -0.193904 0.713190 29 6 0 5.224552 0.287023 -1.387266 30 6 0 6.400545 0.255140 -0.618693 31 6 0 7.645241 0.676367 -1.187526 32 1 0 -1.536839 -2.021094 1.024852 33 1 0 -0.372160 1.022284 1.156659 34 1 0 -1.858023 0.424830 1.930453 35 1 0 -0.164093 -2.148546 -1.711270 36 1 0 -1.808307 -2.720580 -1.361885 37 1 0 -0.415543 -3.514108 -0.607301 38 1 0 -1.063161 1.220976 -1.357159 39 1 0 -2.850962 0.053135 -2.539708 40 1 0 -6.007480 -1.459891 0.969970 41 1 0 -5.254768 -0.328881 -3.113860 42 1 0 -3.515330 2.339373 2.288440 43 1 0 3.110588 -1.440101 3.194195 44 1 0 -2.621733 4.570508 -1.122384 45 1 0 5.125909 -0.950467 2.287094 46 1 0 3.111262 -0.098528 -1.417169 47 1 0 7.255691 -0.222375 1.308128 48 1 0 5.260983 0.632747 -2.414576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670480 4.289407 6.325105 0.000000 5 N 5.155848 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341816 8.758641 3.148669 4.811332 7 N 6.018289 4.794833 6.616815 2.802782 1.362571 8 N 7.243396 5.042359 6.479309 4.818100 2.198729 9 N 9.386001 12.874988 15.857351 9.576398 11.072183 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743453 2.977181 6.413306 2.421055 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156935 7.871387 3.049442 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025278 4.437766 5.682284 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043240 3.873627 6.163560 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191934 5.930263 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186612 5.226191 6.618744 25 C 7.161406 5.440124 6.709648 4.051577 2.100627 26 C 4.725931 8.745129 12.492624 6.597149 7.747095 27 C 4.998995 8.083578 11.133272 4.939232 6.687979 28 C 6.103596 10.021188 13.600220 7.517300 8.756994 29 C 6.319291 9.447550 12.357804 6.107431 7.831949 30 C 6.796327 10.344666 13.546348 7.313323 8.801707 31 C 8.224166 11.736630 14.809109 8.537928 10.034398 32 H 2.779188 2.344668 6.093932 3.315639 4.137564 33 H 3.344892 3.897640 7.469499 2.610948 2.077584 34 H 3.487532 2.315031 6.364463 3.367663 2.063690 35 H 4.397712 4.968682 6.971112 2.550513 5.230601 36 H 4.790283 3.922227 5.482395 3.124017 5.219258 37 H 3.804447 4.613881 7.099637 3.865379 5.975116 38 H 5.275193 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342156 3.885637 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492336 42 H 5.949262 3.499202 6.176041 4.903519 2.136183 43 H 2.456763 6.846825 11.160030 6.239672 6.764390 44 H 8.094939 6.444164 7.219883 4.649401 3.142203 45 H 4.455564 8.718784 12.727100 7.095837 7.998572 46 H 4.930760 7.468928 10.215305 4.011601 6.036842 47 H 6.801284 10.876517 14.591088 8.555700 9.661128 48 H 7.141969 9.924439 12.478928 6.256350 8.131086 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665149 12.640169 0.000000 10 C 3.245647 3.008961 4.534304 10.411754 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435135 1.555464 13 C 4.696326 3.474429 4.466117 11.866994 1.542537 14 C 3.052187 5.431583 7.083461 10.149662 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541453 4.365621 4.754380 12.963484 2.585114 17 C 5.535152 3.762376 4.791740 12.274822 2.560604 18 C 1.384802 6.017535 7.778783 6.883408 4.472600 19 C 6.877093 5.295877 5.318002 14.268382 3.879525 20 C 6.872729 4.796070 5.347965 13.635436 3.858439 21 C 6.061141 2.209475 1.327229 12.248887 3.631555 22 C 2.320896 6.534290 8.002422 7.794419 4.859185 23 C 7.428452 5.449874 5.572521 14.550660 4.346590 24 C 2.463430 6.710961 8.602264 5.409236 5.576851 25 C 6.406554 1.327129 1.358841 11.685821 4.164370 26 C 3.757343 7.888710 9.665758 4.843276 6.869451 27 C 2.841775 6.503628 8.577238 4.845255 5.633397 28 C 4.894604 8.736353 10.578028 3.518502 7.967455 29 C 4.229947 7.503855 9.589663 3.519977 6.925603 30 C 5.091316 8.570604 10.549645 2.596134 7.999329 31 C 6.489158 9.695774 11.677538 1.164258 9.317560 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952237 2.746676 4.171377 9.455663 2.166980 34 H 4.068707 3.318942 3.932086 11.124099 2.198823 35 H 2.831678 5.336406 7.226793 9.373343 2.850324 36 H 4.089413 5.567805 7.052240 11.117661 2.786629 37 H 3.283027 6.432713 8.040158 10.195930 3.518752 38 H 3.798761 1.948931 4.087072 9.727228 1.947641 39 H 5.316843 3.602829 5.014782 11.583286 2.723637 40 H 7.603619 6.129836 5.873482 15.101979 4.740655 41 H 7.618913 5.369917 5.932650 14.054020 4.728495 42 H 6.414584 3.239055 2.154112 12.861908 4.036540 43 H 3.363977 7.402129 8.754224 7.763755 5.881604 44 H 7.111356 2.106056 2.153894 11.836949 5.001372 45 H 4.120196 8.306408 9.926081 5.643298 7.164078 46 H 2.461344 5.765450 7.925155 5.662558 4.851769 47 H 5.860462 9.683562 11.446777 3.500390 8.946417 48 H 4.857453 7.633320 9.780749 3.503115 7.247509 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512368 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591893 3.658370 1.400535 3.657267 4.950938 18 C 3.694223 4.475711 5.949105 4.304522 2.232197 19 C 4.456471 4.424507 2.458174 4.863795 5.850372 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636078 6.240939 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206588 6.557452 24 C 4.960798 5.585696 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196322 6.728080 8.382732 6.642177 4.749245 27 C 5.240870 5.828124 7.095431 5.413772 4.134983 28 C 7.389634 7.851562 9.486566 7.721928 5.998566 29 C 6.605830 7.092766 8.365900 6.689914 5.523445 30 C 7.573392 8.018429 9.486859 7.750032 6.330100 31 C 8.950433 9.339389 10.787148 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803922 3.774675 39 H 3.784521 3.892006 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420566 7.063701 42 H 5.134675 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521934 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022896 45 H 6.384519 6.910226 8.652349 6.947077 4.881247 46 H 4.587802 5.228130 6.250625 4.655731 3.726505 47 H 8.329163 8.754250 10.470200 8.695950 6.895315 48 H 7.066110 7.518106 8.611233 7.018667 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851453 4.586995 5.043040 22 C 6.699127 7.350492 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849329 1.474364 9.305396 9.220472 25 C 4.968105 4.412023 7.277515 5.652954 5.155875 26 C 9.166543 9.211357 2.517584 10.535610 10.578851 27 C 8.149301 7.629915 2.490562 9.457524 9.006038 28 C 10.362841 10.206874 3.789996 11.725432 11.588438 29 C 9.471360 8.799531 3.772762 10.763223 10.166379 30 C 10.507734 10.030179 4.287296 11.837059 11.409128 31 C 11.854678 11.249317 5.719156 13.170133 12.619368 32 H 2.750309 3.868177 4.322567 3.981730 4.836032 33 H 4.150495 4.513086 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598084 5.022783 36 H 3.379585 3.033850 5.371781 4.165156 3.876804 37 H 4.555274 4.658963 4.314245 5.519770 5.604955 38 H 4.048149 2.928879 4.967087 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126465 4.436118 5.401260 43 H 7.620537 8.392069 2.219116 8.960275 9.642026 44 H 5.858908 4.972194 7.981658 6.443622 5.626586 45 H 9.291603 9.603523 2.749707 10.661817 10.944235 46 H 7.388312 6.671841 2.678978 8.652660 8.037130 47 H 11.293565 11.236298 4.664378 12.664412 12.616306 48 H 9.807847 8.878726 4.639598 11.046368 10.213937 21 22 23 24 25 21 C 0.000000 22 C 6.937166 0.000000 23 C 5.124451 8.895830 0.000000 24 C 7.823500 2.545196 9.849464 0.000000 25 C 2.097995 7.725865 5.710424 7.944570 0.000000 26 C 8.875931 3.036609 11.154563 1.406973 9.068728 27 C 7.964709 3.786659 9.810866 1.406464 7.727175 28 C 9.900739 4.422827 12.261274 2.431890 9.876862 29 C 9.089841 4.971102 11.047629 2.432116 8.656115 30 C 10.004670 5.234983 12.220593 2.813104 9.695141 31 C 11.223662 6.643167 13.493550 4.244979 10.761132 32 H 4.988759 4.228144 4.855460 5.705233 6.083746 33 H 3.207798 3.877205 6.151043 4.659184 3.883484 34 H 2.656257 4.664660 5.118691 6.069855 4.152248 35 H 6.450333 4.888054 5.757585 4.935857 6.578028 36 H 6.207125 5.794872 4.349116 6.428273 6.649663 37 H 7.053425 4.630457 5.961327 5.385208 7.645656 38 H 3.705614 5.723551 5.158625 5.645205 3.174786 39 H 4.725278 7.342171 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014388 6.399774 41 H 5.823984 9.489338 2.146608 9.898511 5.621762 42 H 1.080756 7.005841 5.207020 8.215623 3.156844 43 H 7.684404 1.079839 9.868441 2.952489 8.541119 44 H 3.142669 8.543822 6.312705 8.506352 1.081126 45 H 9.044491 2.739170 11.398102 2.167361 9.464782 46 H 7.355861 4.052176 8.908166 2.149809 7.011984 47 H 10.756825 5.081670 13.250632 3.414228 10.792924 48 H 9.401356 5.912173 11.199384 3.414594 8.738066 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831299 6.158583 8.101229 7.540698 8.419296 33 H 5.748510 4.955009 6.845169 6.191555 7.043431 34 H 7.105788 6.517307 8.320325 7.822348 8.644703 35 H 6.274506 4.732321 7.219790 5.922370 7.075726 36 H 7.724090 6.403941 8.788609 7.649015 8.763133 37 H 6.545825 5.588521 7.650693 6.845993 7.788865 38 H 6.976214 5.284883 7.825318 6.356769 7.562082 39 H 8.873776 7.083553 9.761694 8.160684 9.451005 40 H 11.185452 10.275707 12.424304 11.608911 12.626332 41 H 11.282037 9.554937 12.219791 10.638450 11.933703 42 H 9.200148 8.519017 10.305996 9.700954 10.541349 43 H 2.926830 4.330349 4.266013 5.333065 5.313734 44 H 9.627679 8.138434 10.322391 8.943299 10.013871 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360238 3.261287 0.000000 34 H 10.004853 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280475 4.770096 0.000000 36 H 10.046851 2.501897 4.734407 4.553632 1.775594 37 H 9.103459 2.479984 4.867472 4.902671 1.773903 38 H 8.727063 4.050848 2.614621 3.474773 3.505338 39 H 10.601278 4.328445 4.554870 4.594173 3.571131 40 H 13.986249 4.506062 6.160590 4.657541 6.465946 41 H 13.081724 5.815112 6.625922 6.127891 5.585107 42 H 11.807043 4.952247 3.590985 2.557400 6.882579 43 H 6.651465 5.161605 4.726989 5.455466 5.940455 44 H 10.980862 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865253 5.949654 7.126987 6.738429 46 H 4.605449 5.591473 4.473817 6.014505 3.875180 47 H 2.681002 8.979098 7.730215 9.157835 8.238937 48 H 2.681835 8.067399 6.681150 8.342827 6.136911 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188713 4.731880 2.441006 0.000000 40 H 4.965877 6.162576 6.086778 4.956883 0.000000 41 H 4.546178 6.312417 4.801836 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383241 4.731129 43 H 6.825907 5.584485 6.724309 8.405205 9.385453 44 H 7.340230 8.396046 3.701842 4.740043 7.225436 45 H 8.033162 6.757031 7.503354 9.377404 11.222596 46 H 5.574977 4.975985 4.378413 6.068873 9.523822 47 H 9.773743 8.564590 8.853830 10.817864 13.325070 48 H 7.894797 7.258484 6.438861 8.133589 11.950420 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681640 0.000000 44 H 5.907864 4.172553 9.360543 0.000000 45 H 11.718154 9.246300 2.263646 10.106021 0.000000 46 H 8.539455 7.974122 4.802550 7.399597 4.301879 47 H 13.269397 11.114785 4.714020 11.244670 2.454478 48 H 10.582757 10.102208 6.354464 8.905781 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287723708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3044 2466. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3583. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3058 1952. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000470 -0.000002243 -0.000001610 2 9 0.000000330 -0.000002021 -0.000000491 3 9 -0.000000031 0.000000395 -0.000000074 4 8 -0.000000194 0.000001011 0.000000429 5 7 -0.000000192 -0.000000923 0.000002242 6 7 0.000000055 -0.000000058 -0.000000979 7 7 -0.000000372 0.000000190 0.000002715 8 7 -0.000000325 -0.000001145 0.000003905 9 7 -0.000000381 0.000002506 -0.000000019 10 6 0.000000022 -0.000000091 0.000000068 11 6 0.000000229 -0.000000341 -0.000001193 12 6 0.000000038 -0.000001124 0.000000982 13 6 0.000000002 0.000000061 0.000000020 14 6 0.000000198 0.000000732 -0.000002105 15 6 0.000000367 -0.000000711 -0.000001299 16 6 0.000000142 -0.000000926 -0.000000211 17 6 -0.000000201 0.000001154 0.000000247 18 6 0.000000178 -0.000000635 -0.000001236 19 6 0.000000146 -0.000000835 -0.000000292 20 6 -0.000000213 0.000001282 0.000000240 21 6 -0.000000235 -0.000001545 0.000002896 22 6 0.000000441 -0.000001850 -0.000001393 23 6 -0.000000037 0.000000286 -0.000000051 24 6 0.000000120 0.000000015 -0.000000893 25 6 -0.000000568 0.000000042 0.000003837 26 6 0.000000272 -0.000000507 -0.000001057 27 6 -0.000000102 0.000001239 -0.000000568 28 6 0.000000101 0.000000137 -0.000000894 29 6 -0.000000170 0.000001868 -0.000000268 30 6 -0.000000128 0.000001315 -0.000000440 31 6 -0.000000188 0.000002001 -0.000000251 32 1 0.000000359 -0.000001111 -0.000001550 33 1 0.000000011 -0.000001089 0.000001045 34 1 0.000000166 -0.000001968 0.000000687 35 1 0.000000043 0.000001504 -0.000001821 36 1 0.000000155 0.000000990 -0.000002142 37 1 0.000000341 0.000000490 -0.000003023 38 1 -0.000000333 0.000001089 0.000001314 39 1 -0.000000315 0.000001926 0.000000472 40 1 0.000000285 -0.000001612 -0.000000506 41 1 -0.000000344 0.000002146 0.000000421 42 1 -0.000000006 -0.000002491 0.000002589 43 1 0.000000582 -0.000002501 -0.000001542 44 1 -0.000000694 0.000000664 0.000004506 45 1 0.000000370 -0.000001436 -0.000001366 46 1 -0.000000177 0.000001627 -0.000000376 47 1 0.000000163 -0.000000294 -0.000000984 48 1 -0.000000382 0.000002785 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004506 RMS 0.000001237 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 0.000000020 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 56 DE= -4.55D-13 DEPred=-3.04D-12 R= 1.50D-01 Trust test= 1.50D-01 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00240 0.00343 0.00459 0.00501 Eigenvalues --- 0.00734 0.00960 0.01296 0.01386 0.01472 Eigenvalues --- 0.01745 0.01786 0.01873 0.02000 0.02018 Eigenvalues --- 0.02081 0.02088 0.02109 0.02118 0.02129 Eigenvalues --- 0.02135 0.02146 0.02162 0.02173 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02256 0.02389 Eigenvalues --- 0.02445 0.02499 0.02894 0.03775 0.04245 Eigenvalues --- 0.04758 0.04909 0.05387 0.05506 0.05518 Eigenvalues --- 0.05621 0.05837 0.05869 0.06522 0.07207 Eigenvalues --- 0.08007 0.08255 0.08286 0.09420 0.12481 Eigenvalues --- 0.14280 0.15343 0.15379 0.15981 0.15998 Eigenvalues --- 0.16002 0.16004 0.16005 0.16006 0.16009 Eigenvalues --- 0.16024 0.16078 0.16119 0.16197 0.17197 Eigenvalues --- 0.18091 0.18900 0.19690 0.20251 0.21961 Eigenvalues --- 0.22351 0.22703 0.23016 0.23911 0.23961 Eigenvalues --- 0.24064 0.24352 0.24849 0.24951 0.25003 Eigenvalues --- 0.25205 0.25409 0.25765 0.26039 0.26388 Eigenvalues --- 0.26858 0.27672 0.28486 0.29231 0.30654 Eigenvalues --- 0.31144 0.31643 0.32550 0.34288 0.34419 Eigenvalues --- 0.34544 0.34649 0.34706 0.34826 0.35101 Eigenvalues --- 0.35223 0.35434 0.35466 0.35499 0.35533 Eigenvalues --- 0.35619 0.35670 0.35727 0.35919 0.36078 Eigenvalues --- 0.36109 0.40788 0.41127 0.41291 0.41622 Eigenvalues --- 0.41997 0.42751 0.43938 0.44276 0.44982 Eigenvalues --- 0.45623 0.46145 0.46455 0.46833 0.47156 Eigenvalues --- 0.47171 0.48040 0.48510 0.49450 0.50654 Eigenvalues --- 0.51308 0.53098 0.53718 0.55087 0.59401 Eigenvalues --- 0.62157 0.63252 1.25575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.86744668D-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= 7.76831759D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 -0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 0.00000 0.00000 0.00000 0.00000 2.62616 R35 2.04655 -0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 -0.00000 0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R42 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 -0.00000 0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 0.00000 0.00000 0.00000 2.04948 R51 2.70585 -0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 -0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A25 1.94201 -0.00000 0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A28 2.10926 -0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 -0.00000 0.00000 0.00000 0.00000 2.02754 A30 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 0.00000 -0.00000 -0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A35 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 -0.00000 0.00000 0.00000 0.00000 2.19722 A39 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A40 2.04043 -0.00000 0.00000 0.00000 0.00000 2.04043 A41 2.16160 -0.00000 0.00000 -0.00000 -0.00000 2.16160 A42 2.13325 0.00000 0.00000 -0.00000 -0.00000 2.13325 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A45 1.99830 -0.00000 0.00000 -0.00000 -0.00000 1.99830 A46 2.07621 0.00000 0.00000 -0.00000 -0.00000 2.07621 A47 2.20867 -0.00000 0.00000 0.00000 0.00000 2.20867 A48 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 A49 2.11190 -0.00000 0.00000 0.00000 0.00000 2.11190 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A52 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A53 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A55 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A56 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 A57 1.92725 -0.00000 0.00000 0.00000 0.00000 1.92725 A58 2.10459 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09160 A78 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A79 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A80 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A81 2.08840 0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A83 2.09846 -0.00000 0.00000 0.00000 0.00000 2.09846 A84 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 A85 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.11370 0.00000 0.00000 0.00000 0.00000 3.11370 D3 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D4 3.13499 -0.00000 0.00000 0.00001 0.00001 3.13500 D5 -2.79323 0.00000 0.00000 0.00000 0.00000 -2.79323 D6 -0.71566 -0.00000 0.00000 0.00000 0.00000 -0.71566 D7 1.40947 -0.00000 0.00000 -0.00000 -0.00000 1.40947 D8 3.12109 0.00000 0.00000 0.00000 0.00000 3.12109 D9 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D10 -0.99103 -0.00000 0.00000 -0.00000 -0.00000 -0.99103 D11 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0.00000 0.00000 0.00000 0.00000 3.13841 D30 -0.91889 -0.00000 0.00000 0.00000 0.00000 -0.91889 D31 1.25551 0.00000 0.00000 0.00000 0.00000 1.25551 D32 -2.98037 -0.00000 0.00000 0.00000 0.00000 -2.98037 D33 -2.98659 -0.00000 0.00000 0.00000 0.00000 -2.98659 D34 -0.81219 0.00000 0.00000 0.00000 0.00000 -0.81219 D35 1.23511 -0.00000 0.00000 0.00000 0.00000 1.23511 D36 1.17542 -0.00000 0.00000 0.00000 0.00000 1.17542 D37 -2.93337 -0.00000 0.00000 0.00000 0.00000 -2.93337 D38 -0.88606 -0.00000 0.00000 0.00000 0.00000 -0.88606 D39 1.15145 0.00000 0.00000 -0.00000 -0.00000 1.15145 D40 -0.93476 -0.00000 0.00000 -0.00000 -0.00000 -0.93476 D41 -3.03480 0.00000 0.00000 -0.00000 -0.00000 -3.03480 D42 -3.08492 -0.00000 0.00000 -0.00000 -0.00000 -3.08492 D43 1.11206 -0.00000 0.00000 -0.00000 -0.00000 1.11206 D44 -0.98799 -0.00000 0.00000 -0.00000 -0.00000 -0.98799 D45 -0.97518 0.00000 0.00000 0.00000 0.00000 -0.97518 D46 -3.06138 0.00000 0.00000 -0.00000 -0.00000 -3.06138 D47 1.12176 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00917 D103 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D104 -3.13313 -0.00000 0.00000 -0.00001 -0.00001 -3.13314 D105 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D108 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D111 3.13459 0.00000 0.00000 0.00001 0.00001 3.13459 D112 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D113 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D114 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.882391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788643 2.573317 2 9 0 -3.574813 -1.117926 1.751757 3 9 0 -7.052550 -1.122854 -1.405405 4 8 0 -0.882031 0.262062 -1.288567 5 7 0 -2.111498 2.063634 0.702100 6 7 0 1.548881 -1.025125 0.243731 7 7 0 -1.791310 2.766979 -0.420123 8 7 0 -3.438890 3.816355 0.722296 9 7 0 8.657585 1.019057 -1.649281 10 6 0 -1.570866 -0.221842 -0.151416 11 6 0 -0.894437 -1.581163 0.257370 12 6 0 -1.432236 0.809479 1.004709 13 6 0 -3.057711 -0.467872 -0.480329 14 6 0 -0.816475 -2.551472 -0.935763 15 6 0 0.477237 -1.408292 0.870461 16 6 0 -3.986465 -0.899730 0.471613 17 6 0 -3.548648 -0.270448 -1.777058 18 6 0 2.662380 -0.996692 1.066522 19 6 0 -5.327289 -1.127107 0.195721 20 6 0 -4.886924 -0.485077 -2.106414 21 6 0 -3.094679 2.706114 1.362937 22 6 0 2.421632 -1.379295 2.364916 23 6 0 -5.754506 -0.909976 -1.108742 24 6 0 3.956493 -0.572111 0.501939 25 6 0 -2.618353 3.803196 -0.360753 26 6 0 5.141209 -0.601624 1.260327 27 6 0 4.020735 -0.122726 -0.829251 28 6 0 6.349478 -0.193849 0.713207 29 6 0 5.224564 0.286966 -1.387286 30 6 0 6.400546 0.255138 -0.618695 31 6 0 7.645242 0.676362 -1.187527 32 1 0 -1.536839 -2.021099 1.024843 33 1 0 -0.372159 1.022277 1.156664 34 1 0 -1.858022 0.424820 1.930456 35 1 0 -0.164093 -2.148539 -1.711280 36 1 0 -1.808308 -2.720573 -1.361898 37 1 0 -0.415544 -3.514106 -0.607318 38 1 0 -1.063161 1.220981 -1.357153 39 1 0 -2.850964 0.053149 -2.539706 40 1 0 -6.007480 -1.459894 0.969965 41 1 0 -5.254770 -0.328861 -3.113859 42 1 0 -3.515328 2.339362 2.288453 43 1 0 3.110587 -1.440117 3.194189 44 1 0 -2.621731 4.570514 -1.122360 45 1 0 5.125889 -0.950360 2.287128 46 1 0 3.111281 -0.098626 -1.417203 47 1 0 7.255671 -0.222275 1.308160 48 1 0 5.261003 0.632645 -2.414611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461953 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670479 4.289407 6.325104 0.000000 5 N 5.155846 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341816 8.758642 3.148669 4.811331 7 N 6.018288 4.794835 6.616814 2.802783 1.362572 8 N 7.243394 5.042360 6.479308 4.818101 2.198728 9 N 9.386002 12.874989 15.857352 9.576400 11.072186 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853309 3.103578 6.395094 2.405733 3.868277 12 C 3.743452 2.977181 6.413305 2.421055 1.458038 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414837 2.836325 5.065460 15 C 1.767462 4.156935 7.871387 3.049442 4.334070 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275893 10.025279 4.437765 5.682281 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043237 3.873628 6.163559 4.230800 1.347638 22 C 1.724666 6.033376 10.200059 5.191934 5.930260 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999106 7.653792 11.186613 5.226191 6.618741 25 C 7.161404 5.440125 6.709648 4.051578 2.100627 26 C 4.725931 8.745120 12.492621 6.597138 7.747063 27 C 4.998996 8.083587 11.133277 4.939246 6.688012 28 C 6.103597 10.021180 13.600217 7.517291 8.756967 29 C 6.319292 9.447558 12.357809 6.107443 7.831979 30 C 6.796328 10.344667 13.546348 7.313324 8.801708 31 C 8.224167 11.736631 14.809110 8.537929 10.034400 32 H 2.779187 2.344668 6.093933 3.315639 4.137565 33 H 3.344890 3.897640 7.469498 2.610948 2.077584 34 H 3.487530 2.315032 6.364462 3.367663 2.063690 35 H 4.397713 4.968682 6.971114 2.550513 5.230601 36 H 4.790284 3.922227 5.482397 3.124017 5.219258 37 H 3.804448 4.613880 7.099639 3.865379 5.975117 38 H 5.275193 4.630790 6.431848 0.978284 2.459594 39 H 6.524487 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492334 42 H 5.949259 3.499203 6.176040 4.903519 2.136183 43 H 2.456763 6.846823 11.160029 6.239672 6.764388 44 H 8.094938 6.444165 7.219883 4.649402 3.142203 45 H 4.455565 8.718768 12.727094 7.095820 7.998515 46 H 4.930761 7.468945 10.215314 4.011631 6.036906 47 H 6.801285 10.876505 14.591082 8.555686 9.661085 48 H 7.141970 9.924453 12.478936 6.256370 8.131137 6 7 8 9 10 6 N 0.000000 7 N 5.096825 0.000000 8 N 6.967554 2.262925 0.000000 9 N 7.635172 10.665152 12.640173 0.000000 10 C 3.245647 3.008962 4.534305 10.411755 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582166 2.447629 3.625978 10.435137 1.555464 13 C 4.696326 3.474429 4.466117 11.866995 1.542537 14 C 3.052188 5.431584 7.083462 10.149660 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541453 4.365622 4.754381 12.963485 2.585114 17 C 5.535153 3.762376 4.791740 12.274823 2.560604 18 C 1.384802 6.017532 7.778779 6.883409 4.472599 19 C 6.877093 5.295878 5.318002 14.268383 3.879526 20 C 6.872730 4.796069 5.347964 13.635437 3.858439 21 C 6.061139 2.209475 1.327229 12.248891 3.631556 22 C 2.320896 6.534287 8.002418 7.794421 4.859183 23 C 7.428452 5.449874 5.572520 14.550661 4.346590 24 C 2.463430 6.710958 8.602260 5.409236 5.576851 25 C 6.406553 1.327129 1.358841 11.685825 4.164371 26 C 3.757345 7.888677 9.665718 4.843276 6.869440 27 C 2.841774 6.503665 8.577276 4.845255 5.633409 28 C 4.894605 8.736324 10.577994 3.518502 7.967446 29 C 4.229946 7.503889 9.589700 3.519977 6.925614 30 C 5.091316 8.570606 10.549645 2.596134 7.999329 31 C 6.489158 9.695777 11.677540 1.164258 9.317561 32 H 3.335231 5.007832 6.146967 10.969037 2.149900 33 H 2.952235 2.746677 4.171377 9.455666 2.166980 34 H 4.068706 3.318943 3.932086 11.124102 2.198823 35 H 2.831679 5.336407 7.226793 9.373341 2.850324 36 H 4.089414 5.567806 7.052240 11.117659 2.786629 37 H 3.283029 6.432714 8.040158 10.195927 3.518752 38 H 3.798761 1.948932 4.087072 9.727231 1.947641 39 H 5.316844 3.602828 5.014781 11.583287 2.723637 40 H 7.603620 6.129837 5.873483 15.101980 4.740655 41 H 7.618914 5.369916 5.932649 14.054021 4.728495 42 H 6.414582 3.239055 2.154112 12.861912 4.036540 43 H 3.363978 7.402128 8.754221 7.763758 5.881604 44 H 7.111356 2.106056 2.153894 11.836954 5.001372 45 H 4.120200 8.306351 9.926012 5.643297 7.164061 46 H 2.461340 5.765523 7.925230 5.662558 4.851794 47 H 5.860464 9.683515 11.446720 3.500390 8.946403 48 H 4.857451 7.633379 9.780814 3.503115 7.247526 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475708 5.949104 4.304524 2.232197 19 C 4.456472 4.424507 2.458174 4.863796 5.850373 20 C 4.767477 4.825954 2.447544 4.712639 6.203898 21 C 4.944096 2.547404 3.670584 6.173851 5.470782 22 C 3.934312 4.636075 6.240938 4.770096 2.452530 23 C 5.092841 5.109327 2.804115 5.206590 6.557453 24 C 4.960798 5.585693 7.083415 5.363402 3.597253 25 C 5.687291 3.497671 4.295272 6.630174 6.185319 26 C 6.196325 6.728056 8.382724 6.642193 4.749247 27 C 5.240868 5.828149 7.095440 5.413756 4.134982 28 C 7.389636 7.851542 9.486559 7.721940 5.998567 29 C 6.605828 7.092788 8.365908 6.689899 5.523444 30 C 7.573392 8.018429 9.486860 7.750031 6.330100 31 C 8.950433 9.339391 10.787149 9.059964 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152352 35 H 2.175063 4.211253 3.565516 1.090588 2.761278 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803922 3.774675 39 H 3.784522 3.892005 2.134301 3.673667 4.984173 40 H 5.163885 5.107261 3.433453 5.636477 6.485686 41 H 5.652075 5.733253 3.432473 5.420568 7.063702 42 H 5.134674 2.885795 3.969400 6.449778 5.656517 43 H 4.968401 5.521933 7.245359 5.806326 3.512157 44 H 6.536844 4.481596 5.097805 7.349588 7.022896 45 H 6.384524 6.910184 8.652336 6.947105 4.881250 46 H 4.587797 5.228179 6.250643 4.655696 3.726502 47 H 8.329165 8.754218 10.470189 8.695970 6.895316 48 H 7.066107 7.518143 8.611247 7.018641 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676111 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819929 4.350353 6.851450 4.586995 5.043039 22 C 6.699125 7.350491 1.374835 8.050762 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949769 7.849329 1.474364 9.305396 9.220473 25 C 4.968106 4.412023 7.277512 5.652954 5.155874 26 C 9.166535 9.211351 2.517584 10.535605 10.578846 27 C 8.149309 7.629922 2.490562 9.457531 9.006045 28 C 10.362835 10.206868 3.789996 11.725427 11.588434 29 C 9.471367 8.799538 3.772762 10.763229 10.166385 30 C 10.507734 10.030179 4.287297 11.837059 11.409128 31 C 11.854679 11.249318 5.719157 13.170134 12.619369 32 H 2.750309 3.868178 4.322567 3.981730 4.836033 33 H 4.150496 4.513085 3.645928 5.486034 5.770867 34 H 2.900504 4.133675 4.816754 4.177750 5.128204 35 H 4.575486 3.871274 4.126971 5.598086 5.022785 36 H 3.379585 3.033851 5.371782 4.165157 3.876806 37 H 4.555275 4.658964 4.314248 5.519771 5.604957 38 H 4.048149 2.928878 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682762 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743608 4.831211 7.126461 4.436118 5.401259 43 H 7.620536 8.392068 2.219117 8.960274 9.642026 44 H 5.858909 4.972194 7.981655 6.443622 5.626585 45 H 9.291590 9.603513 2.749709 10.661808 10.944228 46 H 7.388328 6.671856 2.678978 8.652673 8.037142 47 H 11.293555 11.236289 4.664379 12.664404 12.616299 48 H 9.807860 8.878738 4.639598 11.046378 10.213947 21 22 23 24 25 21 C 0.000000 22 C 6.937162 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823497 2.545197 9.849464 0.000000 25 C 2.097995 7.725861 5.710424 7.944567 0.000000 26 C 8.875895 3.036609 11.154559 1.406974 9.068690 27 C 7.964744 3.786661 9.810872 1.406464 7.727215 28 C 9.900708 4.422827 12.261270 2.431890 9.876828 29 C 9.089873 4.971104 11.047634 2.432116 8.656153 30 C 10.004671 5.234984 12.220594 2.813104 9.695142 31 C 11.223665 6.643168 13.493551 4.244979 10.761134 32 H 4.988759 4.228143 4.855461 5.705233 6.083746 33 H 3.207798 3.877201 6.151043 4.659181 3.883485 34 H 2.656256 4.664657 5.118690 6.069853 4.152248 35 H 6.450333 4.888055 5.757587 4.935858 6.578029 36 H 6.207126 5.794873 4.349118 6.428274 6.649664 37 H 7.053425 4.630460 5.961328 5.385211 7.645657 38 H 3.705614 5.723549 5.158625 5.645204 3.174786 39 H 4.725277 7.342171 3.377251 7.482247 4.343363 40 H 5.098477 8.544139 2.165047 10.014388 6.399775 41 H 5.823983 9.489338 2.146608 9.898512 5.621760 42 H 1.080756 7.005836 5.207020 8.215620 3.156845 43 H 7.684402 1.079839 9.868441 2.952490 8.541118 44 H 3.142669 8.543818 6.312704 8.506349 1.081126 45 H 9.044427 2.739168 11.398094 2.167362 9.464716 46 H 7.355928 4.052179 8.908177 2.149809 7.012061 47 H 10.756775 5.081670 13.250625 3.414228 10.792870 48 H 9.401412 5.912175 11.199393 3.414594 8.738133 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831302 6.158580 8.101231 7.540696 8.419296 33 H 5.748481 4.955039 6.845145 6.191580 7.043432 34 H 7.105765 6.517329 8.320306 7.822368 8.644704 35 H 6.274522 4.732302 7.219803 5.922354 7.075725 36 H 7.724105 6.403926 8.788621 7.649001 8.763132 37 H 6.545850 5.588496 7.650713 6.845971 7.788864 38 H 6.976195 5.284906 7.825301 6.356789 7.562083 39 H 8.873771 7.083561 9.761689 8.160691 9.451006 40 H 11.185446 10.275714 12.424299 11.608917 12.626333 41 H 11.282034 9.554942 12.219788 10.638455 11.933704 42 H 9.200113 8.519050 10.305966 9.700984 10.541350 43 H 2.926828 4.330353 4.266014 5.333069 5.313737 44 H 9.627640 8.138475 10.322356 8.943339 10.013872 45 H 1.084515 3.408543 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360239 3.261287 0.000000 34 H 10.004855 2.627892 1.778622 0.000000 35 H 8.321063 3.063828 4.280475 4.770096 0.000000 36 H 10.046849 2.501898 4.734406 4.553632 1.775594 37 H 9.103457 2.479984 4.867472 4.902670 1.773903 38 H 8.727065 4.050847 2.614621 3.474773 3.505338 39 H 10.601279 4.328446 4.554869 4.594172 3.571133 40 H 13.986250 4.506062 6.160590 4.657541 6.465947 41 H 13.081725 5.815113 6.625921 6.127891 5.585109 42 H 11.807045 4.952247 3.590985 2.557400 6.882579 43 H 6.651467 5.161604 4.726987 5.455464 5.940455 44 H 10.980865 7.016897 4.779593 5.204778 7.178613 45 H 4.589836 6.865259 5.949603 7.126945 6.738457 46 H 4.605449 5.591468 4.473876 6.014548 3.875139 47 H 2.681002 8.979102 7.730178 9.157805 8.238957 48 H 2.681836 8.067394 6.681192 8.342860 6.136882 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188715 4.731882 2.441005 0.000000 40 H 4.965878 6.162577 6.086778 4.956883 0.000000 41 H 4.546180 6.312420 4.801835 2.500774 4.303885 42 H 6.468533 7.228917 4.533690 5.383240 4.731129 43 H 6.825907 5.584485 6.724308 8.405205 9.385452 44 H 7.340231 8.396047 3.701842 4.740042 7.225437 45 H 8.033189 6.757077 7.503322 9.377395 11.222586 46 H 5.574946 4.975934 4.378462 6.068889 9.523835 47 H 9.773762 8.564622 8.853804 10.817856 13.325061 48 H 7.894772 7.258446 6.438897 8.133601 11.950430 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535917 7.681638 0.000000 44 H 5.907862 4.172553 9.360542 0.000000 45 H 11.718148 9.246237 2.263640 10.105953 0.000000 46 H 8.539465 7.974184 4.802555 7.399677 4.301879 47 H 13.269392 11.114737 4.714019 11.244614 2.454478 48 H 10.582765 10.102261 6.354469 8.905853 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286902248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3409 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2410 726. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000615 -0.000002189 -0.000001577 2 9 0.000000338 -0.000002016 -0.000000504 3 9 -0.000000064 0.000000386 -0.000000085 4 8 -0.000000214 0.000001089 0.000000417 5 7 -0.000000109 -0.000000804 0.000002008 6 7 0.000000346 -0.000000003 -0.000001139 7 7 -0.000000475 0.000000021 0.000002952 8 7 -0.000000559 -0.000000890 0.000003961 9 7 -0.000000315 0.000002527 -0.000000053 10 6 -0.000000035 -0.000000003 0.000000077 11 6 0.000000188 -0.000000397 -0.000001300 12 6 -0.000000055 -0.000000983 0.000001007 13 6 -0.000000029 0.000000023 0.000000088 14 6 0.000000161 0.000000736 -0.000002096 15 6 0.000000077 -0.000000763 -0.000001132 16 6 0.000000194 -0.000000903 -0.000000300 17 6 -0.000000174 0.000001144 0.000000287 18 6 0.000000364 -0.000000652 -0.000000920 19 6 0.000000152 -0.000000835 -0.000000288 20 6 -0.000000179 0.000001293 0.000000219 21 6 -0.000000048 -0.000001792 0.000002884 22 6 0.000000440 -0.000001816 -0.000001580 23 6 -0.000000027 0.000000281 -0.000000011 24 6 0.000000099 0.000000018 -0.000000914 25 6 -0.000000361 -0.000000123 0.000003748 26 6 0.000000028 -0.000000558 -0.000001087 27 6 -0.000000133 0.000001169 -0.000000341 28 6 0.000000105 0.000000028 -0.000000618 29 6 -0.000000456 0.000001892 -0.000000436 30 6 -0.000000172 0.000001302 -0.000000427 31 6 0.000000042 0.000002085 -0.000000350 32 1 0.000000346 -0.000001128 -0.000001546 33 1 -0.000000009 -0.000001104 0.000001045 34 1 0.000000193 -0.000001972 0.000000686 35 1 0.000000059 0.000001509 -0.000001843 36 1 0.000000160 0.000000995 -0.000002137 37 1 0.000000354 0.000000477 -0.000003013 38 1 -0.000000298 0.000001044 0.000001303 39 1 -0.000000340 0.000001911 0.000000470 40 1 0.000000283 -0.000001611 -0.000000503 41 1 -0.000000343 0.000002143 0.000000416 42 1 -0.000000047 -0.000002487 0.000002630 43 1 0.000000487 -0.000002492 -0.000001659 44 1 -0.000000720 0.000000706 0.000004491 45 1 0.000000396 -0.000001452 -0.000001442 46 1 -0.000000146 0.000001673 -0.000000388 47 1 0.000000230 -0.000000316 -0.000000993 48 1 -0.000000350 0.000002835 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004491 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000056 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= 1.36D-12 DEPred=-4.88D-12 R=-2.79D-01 Trust test=-2.79D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00087 0.00241 0.00326 0.00489 0.00503 Eigenvalues --- 0.00728 0.00961 0.01295 0.01385 0.01474 Eigenvalues --- 0.01745 0.01783 0.01870 0.02000 0.02018 Eigenvalues --- 0.02081 0.02089 0.02108 0.02118 0.02129 Eigenvalues --- 0.02135 0.02146 0.02162 0.02173 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02256 0.02389 Eigenvalues --- 0.02445 0.02507 0.02894 0.03774 0.04198 Eigenvalues --- 0.04746 0.04901 0.05386 0.05512 0.05518 Eigenvalues --- 0.05621 0.05843 0.05873 0.06517 0.07206 Eigenvalues --- 0.08017 0.08245 0.08258 0.09420 0.12435 Eigenvalues --- 0.14267 0.15292 0.15394 0.15981 0.15992 Eigenvalues --- 0.16002 0.16003 0.16006 0.16006 0.16010 Eigenvalues --- 0.16028 0.16077 0.16122 0.16205 0.17197 Eigenvalues --- 0.18082 0.18875 0.19736 0.20399 0.21956 Eigenvalues --- 0.22351 0.22708 0.22929 0.23926 0.23931 Eigenvalues --- 0.24066 0.24351 0.24852 0.24958 0.25006 Eigenvalues --- 0.25209 0.25414 0.25765 0.26041 0.26381 Eigenvalues --- 0.26843 0.27696 0.28490 0.29244 0.30613 Eigenvalues --- 0.31152 0.31628 0.32703 0.34293 0.34421 Eigenvalues --- 0.34544 0.34654 0.34704 0.34828 0.35106 Eigenvalues --- 0.35227 0.35434 0.35468 0.35494 0.35533 Eigenvalues --- 0.35619 0.35670 0.35729 0.35918 0.36060 Eigenvalues --- 0.36141 0.40859 0.40964 0.41459 0.41589 Eigenvalues --- 0.41962 0.42753 0.43945 0.44318 0.44968 Eigenvalues --- 0.45638 0.46121 0.46388 0.46888 0.47156 Eigenvalues --- 0.47180 0.47994 0.48316 0.49399 0.50500 Eigenvalues --- 0.51308 0.53065 0.53677 0.55082 0.59444 Eigenvalues --- 0.62170 0.62974 1.25511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.00412312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.24789 0.75211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 -0.00000 -0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 0.00000 -0.00000 0.00000 2.45521 R11 2.61690 0.00000 -0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 -0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 -0.00000 0.00000 2.56784 R15 2.20013 0.00000 0.00000 -0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 -0.00000 0.00000 2.97139 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 2.90990 -0.00000 -0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 -0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 -0.00000 0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 -0.00000 0.00000 2.06602 R29 2.62231 -0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 -0.00000 0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 -0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 -0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 0.00000 0.00000 -0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04233 0.00000 0.00000 -0.00000 0.00000 2.04233 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65879 -0.00000 -0.00000 0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 -0.00000 0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 -0.00000 0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62424 0.00000 -0.00000 0.00000 0.00000 2.62424 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 -0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 -0.00000 -0.00000 0.00000 -0.00000 2.10072 A4 1.90627 0.00000 0.00000 -0.00000 0.00000 1.90627 A5 2.27600 0.00000 0.00000 -0.00000 0.00000 2.27600 A6 1.96348 -0.00000 -0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 0.00000 -0.00000 0.00000 -0.00000 1.79236 A8 1.79263 -0.00000 -0.00000 0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 -0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 0.00000 1.93099 A12 1.91943 0.00000 0.00000 -0.00000 0.00000 1.91943 A13 1.90944 -0.00000 -0.00000 0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 -0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 -0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 -0.00000 0.00000 -0.00000 1.85209 A18 1.91794 -0.00000 -0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 -0.00000 0.00000 -0.00000 1.89665 A20 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 -0.00000 -0.00000 0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 -0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 -0.00000 0.00000 1.94201 A26 1.90720 -0.00000 -0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 -0.00000 -0.00000 0.00000 0.00000 2.14637 A28 2.10926 0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 -0.00000 -0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 -0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 -0.00000 -0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89607 -0.00000 -0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 -0.00000 -0.00000 0.00000 -0.00000 1.97861 A37 2.10678 0.00000 0.00000 -0.00000 0.00000 2.10678 A38 2.19722 0.00000 -0.00000 -0.00000 -0.00000 2.19722 A39 2.08116 -0.00000 -0.00000 0.00000 -0.00000 2.08116 A40 2.04043 -0.00000 -0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 0.00000 0.00000 -0.00000 0.00000 2.16160 A42 2.13325 -0.00000 0.00000 0.00000 0.00000 2.13325 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 -0.00000 -0.00000 -0.00000 -0.00000 2.09180 A45 1.99830 0.00000 0.00000 0.00000 0.00000 1.99830 A46 2.07621 -0.00000 0.00000 0.00000 0.00000 2.07621 A47 2.20867 0.00000 -0.00000 -0.00000 -0.00000 2.20867 A48 2.04661 -0.00000 -0.00000 0.00000 -0.00000 2.04661 A49 2.11190 0.00000 -0.00000 -0.00000 -0.00000 2.11190 A50 2.12468 0.00000 0.00000 -0.00000 0.00000 2.12468 A51 2.06786 -0.00000 0.00000 -0.00000 0.00000 2.06786 A52 2.12110 0.00000 -0.00000 -0.00000 -0.00000 2.12110 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92977 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.816399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788634 2.573323 2 9 0 -3.574814 -1.117919 1.751760 3 9 0 -7.052548 -1.122862 -1.405404 4 8 0 -0.882030 0.262058 -1.288567 5 7 0 -2.111499 2.063636 0.702092 6 7 0 1.548881 -1.025124 0.243734 7 7 0 -1.791310 2.766977 -0.420134 8 7 0 -3.438891 3.816357 0.722280 9 7 0 8.657584 1.019062 -1.649280 10 6 0 -1.570866 -0.221842 -0.151415 11 6 0 -0.894437 -1.581161 0.257376 12 6 0 -1.432237 0.809483 1.004706 13 6 0 -3.057710 -0.467874 -0.480328 14 6 0 -0.816475 -2.551475 -0.935754 15 6 0 0.477237 -1.408288 0.870467 16 6 0 -3.986465 -0.899729 0.471615 17 6 0 -3.548646 -0.270456 -1.777058 18 6 0 2.662381 -0.996690 1.066525 19 6 0 -5.327288 -1.127108 0.195723 20 6 0 -4.886923 -0.485087 -2.106415 21 6 0 -3.094680 2.706119 1.362926 22 6 0 2.421633 -1.379288 2.364920 23 6 0 -5.754505 -0.909982 -1.108741 24 6 0 3.956493 -0.572111 0.501941 25 6 0 -2.618354 3.803194 -0.360768 26 6 0 5.141218 -0.601666 1.260314 27 6 0 4.020727 -0.122685 -0.829236 28 6 0 6.349486 -0.193890 0.713194 29 6 0 5.224555 0.287009 -1.387271 30 6 0 6.400545 0.255139 -0.618694 31 6 0 7.645241 0.676366 -1.187526 32 1 0 -1.536839 -2.021095 1.024850 33 1 0 -0.372160 1.022282 1.156660 34 1 0 -1.858023 0.424828 1.930454 35 1 0 -0.164093 -2.148545 -1.711272 36 1 0 -1.808307 -2.720578 -1.361888 37 1 0 -0.415543 -3.514108 -0.607305 38 1 0 -1.063160 1.220977 -1.357158 39 1 0 -2.850962 0.053138 -2.539708 40 1 0 -6.007480 -1.459892 0.969968 41 1 0 -5.254768 -0.328876 -3.113860 42 1 0 -3.515329 2.339370 2.288443 43 1 0 3.110587 -1.440105 3.194193 44 1 0 -2.621732 4.570509 -1.122378 45 1 0 5.125904 -0.950440 2.287102 46 1 0 3.111267 -0.098553 -1.417177 47 1 0 7.255686 -0.222350 1.308136 48 1 0 5.260988 0.632721 -2.414585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155847 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758641 3.148669 4.811332 7 N 6.018289 4.794834 6.616815 2.802783 1.362571 8 N 7.243395 5.042359 6.479309 4.818100 2.198728 9 N 9.386002 12.874988 15.857351 9.576399 11.072183 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743453 2.977181 6.413306 2.421054 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043239 3.873627 6.163560 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191934 5.930262 23 C 7.533843 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186612 5.226191 6.618743 25 C 7.161405 5.440124 6.709648 4.051578 2.100627 26 C 4.725931 8.745127 12.492623 6.597146 7.747087 27 C 4.998995 8.083581 11.133273 4.939235 6.687987 28 C 6.103597 10.021186 13.600219 7.517297 8.756987 29 C 6.319291 9.447552 12.357805 6.107434 7.831956 30 C 6.796327 10.344667 13.546348 7.313323 8.801707 31 C 8.224167 11.736630 14.809109 8.537928 10.034399 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344891 3.897640 7.469499 2.610948 2.077584 34 H 3.487531 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968682 6.971112 2.550513 5.230601 36 H 4.790284 3.922227 5.482395 3.124017 5.219258 37 H 3.804447 4.613881 7.099638 3.865379 5.975116 38 H 5.275193 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961869 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949261 3.499202 6.176041 4.903519 2.136183 43 H 2.456763 6.846825 11.160030 6.239671 6.764389 44 H 8.094938 6.444164 7.219883 4.649402 3.142203 45 H 4.455564 8.718780 12.727098 7.095832 7.998557 46 H 4.930760 7.468932 10.215307 4.011609 6.036858 47 H 6.801284 10.876515 14.591086 8.555696 9.661117 48 H 7.141969 9.924443 12.478930 6.256355 8.131099 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967554 2.262925 0.000000 9 N 7.635172 10.665149 12.640169 0.000000 10 C 3.245647 3.008962 4.534304 10.411755 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582167 2.447629 3.625978 10.435135 1.555464 13 C 4.696326 3.474429 4.466117 11.866994 1.542537 14 C 3.052187 5.431584 7.083461 10.149662 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541453 4.365622 4.754381 12.963484 2.585114 17 C 5.535152 3.762376 4.791740 12.274822 2.560604 18 C 1.384802 6.017534 7.778782 6.883408 4.472600 19 C 6.877093 5.295877 5.318002 14.268382 3.879526 20 C 6.872729 4.796070 5.347965 13.635435 3.858439 21 C 6.061140 2.209475 1.327229 12.248888 3.631556 22 C 2.320896 6.534289 8.002421 7.794420 4.859184 23 C 7.428452 5.449874 5.572521 14.550660 4.346590 24 C 2.463430 6.710960 8.602262 5.409236 5.576851 25 C 6.406553 1.327129 1.358841 11.685822 4.164370 26 C 3.757344 7.888701 9.665748 4.843277 6.869448 27 C 2.841775 6.503637 8.577247 4.845255 5.633399 28 C 4.894604 8.736345 10.578019 3.518502 7.967453 29 C 4.229947 7.503863 9.589672 3.519977 6.925606 30 C 5.091316 8.570604 10.549644 2.596134 7.999329 31 C 6.489158 9.695775 11.677538 1.164258 9.317560 32 H 3.335231 5.007831 6.146967 10.969038 2.149900 33 H 2.952237 2.746676 4.171377 9.455664 2.166980 34 H 4.068707 3.318942 3.932086 11.124100 2.198823 35 H 2.831678 5.336406 7.226793 9.373343 2.850324 36 H 4.089413 5.567806 7.052240 11.117661 2.786629 37 H 3.283028 6.432713 8.040158 10.195929 3.518752 38 H 3.798761 1.948931 4.087072 9.727229 1.947641 39 H 5.316843 3.602829 5.014782 11.583286 2.723637 40 H 7.603620 6.129836 5.873483 15.101979 4.740655 41 H 7.618913 5.369917 5.932650 14.054019 4.728495 42 H 6.414584 3.239055 2.154112 12.861909 4.036540 43 H 3.363977 7.402128 8.754223 7.763756 5.881604 44 H 7.111356 2.106056 2.153894 11.836949 5.001372 45 H 4.120197 8.306393 9.926063 5.643298 7.164073 46 H 2.461343 5.765468 7.925173 5.662558 4.851775 47 H 5.860462 9.683550 11.446762 3.500390 8.946413 48 H 4.857453 7.633335 9.780765 3.503115 7.247513 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512368 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591893 3.658370 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670584 6.173851 5.470782 22 C 3.934312 4.636077 6.240939 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585695 7.083415 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728074 8.382730 6.642181 4.749245 27 C 5.240870 5.828130 7.095433 5.413768 4.134983 28 C 7.389635 7.851557 9.486564 7.721931 5.998566 29 C 6.605829 7.092772 8.365902 6.689910 5.523444 30 C 7.573392 8.018429 9.486859 7.750032 6.330100 31 C 8.950434 9.339390 10.787149 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803922 3.774675 39 H 3.784521 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420566 7.063701 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521934 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022895 45 H 6.384520 6.910215 8.652345 6.947084 4.881248 46 H 4.587801 5.228142 6.250629 4.655722 3.726504 47 H 8.329163 8.754242 10.470197 8.695955 6.895315 48 H 7.066109 7.518115 8.611237 7.018660 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851452 4.586995 5.043040 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849328 1.474364 9.305396 9.220472 25 C 4.968106 4.412023 7.277514 5.652954 5.155875 26 C 9.166541 9.211355 2.517584 10.535609 10.578849 27 C 8.149303 7.629916 2.490562 9.457526 9.006039 28 C 10.362839 10.206872 3.789996 11.725430 11.588436 29 C 9.471362 8.799532 3.772762 10.763224 10.166380 30 C 10.507734 10.030178 4.287296 11.837059 11.409127 31 C 11.854678 11.249317 5.719157 13.170133 12.619368 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150496 4.513086 3.645930 5.486035 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598085 5.022783 36 H 3.379585 3.033850 5.371781 4.165156 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126464 4.436118 5.401260 43 H 7.620537 8.392068 2.219116 8.960276 9.642026 44 H 5.858909 4.972195 7.981657 6.443622 5.626586 45 H 9.291600 9.603520 2.749708 10.661815 10.944233 46 H 7.388316 6.671845 2.678978 8.652664 8.037132 47 H 11.293563 11.236295 4.664379 12.664410 12.616304 48 H 9.807851 8.878729 4.639598 11.046370 10.213939 21 22 23 24 25 21 C 0.000000 22 C 6.937164 0.000000 23 C 5.124451 8.895830 0.000000 24 C 7.823499 2.545196 9.849464 0.000000 25 C 2.097995 7.725863 5.710424 7.944569 0.000000 26 C 8.875922 3.036609 11.154562 1.406973 9.068718 27 C 7.964718 3.786659 9.810868 1.406464 7.727185 28 C 9.900731 4.422827 12.261273 2.431890 9.876853 29 C 9.089849 4.971102 11.047630 2.432116 8.656124 30 C 10.004670 5.234983 12.220593 2.813104 9.695141 31 C 11.223663 6.643167 13.493550 4.244979 10.761132 32 H 4.988759 4.228144 4.855460 5.705233 6.083746 33 H 3.207798 3.877203 6.151043 4.659183 3.883484 34 H 2.656257 4.664659 5.118691 6.069855 4.152248 35 H 6.450333 4.888054 5.757585 4.935857 6.578028 36 H 6.207126 5.794872 4.349117 6.428273 6.649664 37 H 7.053425 4.630458 5.961327 5.385209 7.645657 38 H 3.705614 5.723550 5.158625 5.645205 3.174786 39 H 4.725278 7.342171 3.377251 7.482247 4.343363 40 H 5.098477 8.544140 2.165047 10.014388 6.399774 41 H 5.823984 9.489337 2.146608 9.898511 5.621762 42 H 1.080756 7.005840 5.207020 8.215622 3.156844 43 H 7.684403 1.079839 9.868441 2.952489 8.541118 44 H 3.142669 8.543820 6.312705 8.506351 1.081126 45 H 9.044475 2.739169 11.398100 2.167361 9.464765 46 H 7.355878 4.052177 8.908168 2.149809 7.012003 47 H 10.756812 5.081670 13.250630 3.414228 10.792910 48 H 9.401370 5.912173 11.199386 3.414594 8.738083 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101229 7.540698 8.419296 33 H 5.748502 4.955017 6.845163 6.191561 7.043431 34 H 7.105783 6.517313 8.320320 7.822353 8.644704 35 H 6.274510 4.732316 7.219793 5.922366 7.075726 36 H 7.724094 6.403937 8.788612 7.649011 8.763133 37 H 6.545831 5.588515 7.650698 6.845987 7.788865 38 H 6.976209 5.284888 7.825313 6.356773 7.562081 39 H 8.873774 7.083554 9.761692 8.160685 9.451005 40 H 11.185451 10.275709 12.424303 11.608913 12.626333 41 H 11.282036 9.554937 12.219790 10.638451 11.933703 42 H 9.200139 8.519025 10.305988 9.700961 10.541349 43 H 2.926829 4.330350 4.266013 5.333066 5.313735 44 H 9.627669 8.138444 10.322382 8.943308 10.013870 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360238 3.261287 0.000000 34 H 10.004854 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280475 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103459 2.479984 4.867472 4.902671 1.773903 38 H 8.727063 4.050847 2.614621 3.474773 3.505338 39 H 10.601277 4.328445 4.554870 4.594173 3.571131 40 H 13.986249 4.506062 6.160590 4.657542 6.465947 41 H 13.081724 5.815112 6.625922 6.127891 5.585107 42 H 11.807044 4.952247 3.590985 2.557400 6.882579 43 H 6.651465 5.161605 4.726988 5.455465 5.940455 44 H 10.980862 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865254 5.949641 7.126976 6.738436 46 H 4.605449 5.591471 4.473832 6.014516 3.875170 47 H 2.681002 8.979099 7.730206 9.157828 8.238942 48 H 2.681835 8.067398 6.681160 8.342835 6.136904 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188714 4.731880 2.441005 0.000000 40 H 4.965877 6.162577 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383241 4.731129 43 H 6.825907 5.584485 6.724308 8.405205 9.385453 44 H 7.340230 8.396047 3.701842 4.740043 7.225437 45 H 8.033169 6.757042 7.503346 9.377401 11.222594 46 H 5.574969 4.975972 4.378425 6.068876 9.523825 47 H 9.773748 8.564598 8.853823 10.817861 13.325068 48 H 7.894791 7.258475 6.438870 8.133591 11.950422 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681640 0.000000 44 H 5.907864 4.172553 9.360542 0.000000 45 H 11.718152 9.246284 2.263644 10.106003 0.000000 46 H 8.539457 7.974138 4.802551 7.399616 4.301879 47 H 13.269395 11.114773 4.714020 11.244655 2.454478 48 H 10.582758 10.102221 6.354465 8.905798 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287493164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3044 2466. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2369 1757. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000447 -0.000002248 -0.000001601 2 9 0.000000341 -0.000002016 -0.000000490 3 9 -0.000000035 0.000000394 -0.000000074 4 8 -0.000000188 0.000001020 0.000000429 5 7 -0.000000221 -0.000000956 0.000002306 6 7 0.000000012 -0.000000092 -0.000000929 7 7 -0.000000315 0.000000204 0.000002629 8 7 -0.000000300 -0.000001195 0.000003920 9 7 -0.000000393 0.000002501 -0.000000015 10 6 0.000000018 -0.000000094 0.000000053 11 6 0.000000246 -0.000000356 -0.000001183 12 6 0.000000055 -0.000001166 0.000000973 13 6 -0.000000001 0.000000064 0.000000041 14 6 0.000000193 0.000000744 -0.000002102 15 6 0.000000399 -0.000000673 -0.000001350 16 6 0.000000148 -0.000000924 -0.000000227 17 6 -0.000000205 0.000001155 0.000000246 18 6 0.000000160 -0.000000613 -0.000001296 19 6 0.000000142 -0.000000834 -0.000000296 20 6 -0.000000206 0.000001284 0.000000239 21 6 -0.000000279 -0.000001449 0.000002865 22 6 0.000000469 -0.000001855 -0.000001364 23 6 -0.000000037 0.000000284 -0.000000044 24 6 0.000000135 0.000000022 -0.000000891 25 6 -0.000000616 0.000000045 0.000003893 26 6 0.000000274 -0.000000505 -0.000001057 27 6 -0.000000099 0.000001231 -0.000000557 28 6 0.000000103 0.000000141 -0.000000885 29 6 -0.000000176 0.000001865 -0.000000275 30 6 -0.000000166 0.000001304 -0.000000429 31 6 -0.000000156 0.000002013 -0.000000265 32 1 0.000000354 -0.000001115 -0.000001553 33 1 0.000000010 -0.000001080 0.000001045 34 1 0.000000160 -0.000001963 0.000000693 35 1 0.000000038 0.000001498 -0.000001818 36 1 0.000000157 0.000000989 -0.000002143 37 1 0.000000341 0.000000489 -0.000003025 38 1 -0.000000328 0.000001093 0.000001309 39 1 -0.000000319 0.000001923 0.000000474 40 1 0.000000286 -0.000001612 -0.000000504 41 1 -0.000000342 0.000002145 0.000000421 42 1 0.000000004 -0.000002498 0.000002579 43 1 0.000000586 -0.000002503 -0.000001538 44 1 -0.000000687 0.000000654 0.000004505 45 1 0.000000372 -0.000001435 -0.000001371 46 1 -0.000000172 0.000001626 -0.000000375 47 1 0.000000168 -0.000000292 -0.000000985 48 1 -0.000000378 0.000002784 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004505 RMS 0.000001237 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 0.000000026 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= -2.14D-11 DEPred=-1.82D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00240 0.00349 0.00451 0.00501 Eigenvalues --- 0.00736 0.00960 0.01297 0.01389 0.01472 Eigenvalues --- 0.01745 0.01789 0.01874 0.02000 0.02018 Eigenvalues --- 0.02081 0.02088 0.02110 0.02118 0.02129 Eigenvalues --- 0.02135 0.02146 0.02162 0.02174 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02256 0.02389 Eigenvalues --- 0.02445 0.02498 0.02893 0.03775 0.04249 Eigenvalues --- 0.04762 0.04906 0.05391 0.05507 0.05518 Eigenvalues --- 0.05620 0.05834 0.05870 0.06523 0.07207 Eigenvalues --- 0.08007 0.08255 0.08300 0.09418 0.12484 Eigenvalues --- 0.14274 0.15334 0.15375 0.15981 0.15996 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16009 Eigenvalues --- 0.16020 0.16079 0.16118 0.16198 0.17199 Eigenvalues --- 0.18094 0.18914 0.19702 0.20212 0.21963 Eigenvalues --- 0.22349 0.22702 0.23024 0.23911 0.23965 Eigenvalues --- 0.24061 0.24358 0.24843 0.24940 0.25000 Eigenvalues --- 0.25205 0.25406 0.25764 0.26036 0.26389 Eigenvalues --- 0.26853 0.27670 0.28496 0.29240 0.30675 Eigenvalues --- 0.31154 0.31666 0.32495 0.34293 0.34420 Eigenvalues --- 0.34544 0.34647 0.34708 0.34829 0.35101 Eigenvalues --- 0.35213 0.35434 0.35468 0.35500 0.35533 Eigenvalues --- 0.35621 0.35673 0.35727 0.35919 0.36080 Eigenvalues --- 0.36102 0.40812 0.41116 0.41311 0.41607 Eigenvalues --- 0.41990 0.42749 0.43943 0.44261 0.44971 Eigenvalues --- 0.45636 0.46149 0.46471 0.46818 0.47155 Eigenvalues --- 0.47168 0.48047 0.48603 0.49481 0.50782 Eigenvalues --- 0.51302 0.53098 0.53702 0.55076 0.59376 Eigenvalues --- 0.62127 0.63363 1.25642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.61340772D-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: 0.70639 0.29361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 -0.00000 0.00000 -0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 -0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 -0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 -0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 -0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 -0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 -0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 0.00000 -0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 -0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 -0.00000 0.00000 2.64243 R25 2.64663 0.00000 -0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R28 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 -0.00000 0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 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-0.00000 -3.14025 D115 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D121 0.00105 0.00000 -0.00000 0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.568852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788635 2.573322 2 9 0 -3.574814 -1.117922 1.751759 3 9 0 -7.052548 -1.122861 -1.405406 4 8 0 -0.882030 0.262060 -1.288567 5 7 0 -2.111500 2.063636 0.702096 6 7 0 1.548881 -1.025124 0.243733 7 7 0 -1.791312 2.766978 -0.420130 8 7 0 -3.438893 3.816356 0.722286 9 7 0 8.657585 1.019058 -1.649282 10 6 0 -1.570866 -0.221842 -0.151415 11 6 0 -0.894436 -1.581161 0.257374 12 6 0 -1.432237 0.809482 1.004707 13 6 0 -3.057710 -0.467873 -0.480329 14 6 0 -0.816474 -2.551473 -0.935757 15 6 0 0.477238 -1.408288 0.870465 16 6 0 -3.986465 -0.899729 0.471613 17 6 0 -3.548646 -0.270453 -1.777058 18 6 0 2.662381 -0.996690 1.066524 19 6 0 -5.327288 -1.127108 0.195722 20 6 0 -4.886923 -0.485084 -2.106415 21 6 0 -3.094682 2.706117 1.362930 22 6 0 2.421633 -1.379289 2.364919 23 6 0 -5.754505 -0.909981 -1.108742 24 6 0 3.956494 -0.572111 0.501940 25 6 0 -2.618355 3.803195 -0.360762 26 6 0 5.141216 -0.601654 1.260317 27 6 0 4.020730 -0.122698 -0.829241 28 6 0 6.349484 -0.193879 0.713197 29 6 0 5.224558 0.286995 -1.387276 30 6 0 6.400546 0.255137 -0.618694 31 6 0 7.645242 0.676363 -1.187527 32 1 0 -1.536838 -2.021096 1.024848 33 1 0 -0.372160 1.022281 1.156662 34 1 0 -1.858023 0.424825 1.930455 35 1 0 -0.164093 -2.148542 -1.711274 36 1 0 -1.808307 -2.720576 -1.361890 37 1 0 -0.415543 -3.514106 -0.607309 38 1 0 -1.063161 1.220979 -1.357155 39 1 0 -2.850962 0.053142 -2.539707 40 1 0 -6.007480 -1.459893 0.969966 41 1 0 -5.254768 -0.328872 -3.113861 42 1 0 -3.515331 2.339367 2.288447 43 1 0 3.110587 -1.440106 3.194192 44 1 0 -2.621734 4.570511 -1.122371 45 1 0 5.125899 -0.950416 2.287110 46 1 0 3.111272 -0.098575 -1.417185 47 1 0 7.255682 -0.222328 1.308143 48 1 0 5.260993 0.632697 -2.414594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155846 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758641 3.148669 4.811333 7 N 6.018288 4.794834 6.616814 2.802783 1.362572 8 N 7.243394 5.042359 6.479308 4.818101 2.198728 9 N 9.386002 12.874989 15.857351 9.576400 11.072187 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395093 2.405733 3.868277 12 C 3.743452 2.977181 6.413306 2.421054 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949911 14 C 3.921543 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514277 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043237 3.873627 6.163559 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191933 5.930262 23 C 7.533843 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186613 5.226191 6.618744 25 C 7.161404 5.440124 6.709648 4.051578 2.100627 26 C 4.725931 8.745125 12.492622 6.597143 7.747081 27 C 4.998995 8.083584 11.133274 4.939239 6.687997 28 C 6.103597 10.021185 13.600219 7.517296 8.756983 29 C 6.319292 9.447554 12.357806 6.107437 7.831966 30 C 6.796327 10.344668 13.546348 7.313323 8.801710 31 C 8.224167 11.736631 14.809109 8.537929 10.034402 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344890 3.897640 7.469499 2.610948 2.077584 34 H 3.487530 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968681 6.971112 2.550513 5.230601 36 H 4.790284 3.922227 5.482395 3.124018 5.219258 37 H 3.804448 4.613881 7.099638 3.865379 5.975116 38 H 5.275192 4.630789 6.431849 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342155 3.885637 40 H 6.961869 2.577985 2.616897 5.859721 5.259816 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949260 3.499202 6.176040 4.903519 2.136183 43 H 2.456763 6.846825 11.160030 6.239671 6.764389 44 H 8.094937 6.444164 7.219882 4.649402 3.142203 45 H 4.455564 8.718777 12.727097 7.095828 7.998546 46 H 4.930760 7.468937 10.215309 4.011616 6.036875 47 H 6.801284 10.876513 14.591085 8.555694 9.661109 48 H 7.141970 9.924447 12.478932 6.256360 8.131113 6 7 8 9 10 6 N 0.000000 7 N 5.096827 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635173 10.665153 12.640174 0.000000 10 C 3.245647 3.008962 4.534304 10.411756 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435138 1.555464 13 C 4.696326 3.474429 4.466117 11.866995 1.542537 14 C 3.052187 5.431584 7.083461 10.149661 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365621 4.754380 12.963485 2.585114 17 C 5.535152 3.762376 4.791740 12.274822 2.560604 18 C 1.384802 6.017534 7.778782 6.883409 4.472600 19 C 6.877093 5.295877 5.318002 14.268383 3.879526 20 C 6.872729 4.796069 5.347965 13.635436 3.858439 21 C 6.061141 2.209475 1.327229 12.248892 3.631556 22 C 2.320896 6.534288 8.002420 7.794420 4.859184 23 C 7.428452 5.449873 5.572520 14.550661 4.346590 24 C 2.463430 6.710961 8.602264 5.409236 5.576851 25 C 6.406554 1.327129 1.358841 11.685827 4.164370 26 C 3.757344 7.888696 9.665741 4.843277 6.869446 27 C 2.841775 6.503648 8.577259 4.845255 5.633403 28 C 4.894604 8.736341 10.578014 3.518502 7.967451 29 C 4.229947 7.503874 9.589684 3.519977 6.925609 30 C 5.091317 8.570607 10.549648 2.596134 7.999330 31 C 6.489159 9.695779 11.677542 1.164258 9.317561 32 H 3.335231 5.007831 6.146966 10.969038 2.149900 33 H 2.952238 2.746677 4.171377 9.455667 2.166980 34 H 4.068708 3.318942 3.932086 11.124103 2.198823 35 H 2.831678 5.336407 7.226793 9.373342 2.850324 36 H 4.089413 5.567806 7.052240 11.117660 2.786629 37 H 3.283027 6.432713 8.040158 10.195928 3.518752 38 H 3.798761 1.948932 4.087072 9.727231 1.947641 39 H 5.316843 3.602829 5.014782 11.583286 2.723637 40 H 7.603620 6.129836 5.873482 15.101980 4.740655 41 H 7.618913 5.369917 5.932650 14.054020 4.728495 42 H 6.414584 3.239055 2.154112 12.861913 4.036540 43 H 3.363978 7.402128 8.754222 7.763757 5.881604 44 H 7.111357 2.106056 2.153894 11.836955 5.001372 45 H 4.120198 8.306382 9.926050 5.643298 7.164070 46 H 2.461342 5.765487 7.925193 5.662559 4.851781 47 H 5.860463 9.683541 11.446752 3.500390 8.946411 48 H 4.857453 7.633351 9.780783 3.503115 7.247518 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636077 6.240938 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206588 6.557453 24 C 4.960798 5.585696 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196324 6.728070 8.382728 6.642184 4.749246 27 C 5.240869 5.828137 7.095436 5.413764 4.134983 28 C 7.389635 7.851554 9.486563 7.721933 5.998566 29 C 6.605829 7.092779 8.365904 6.689906 5.523444 30 C 7.573392 8.018431 9.486860 7.750031 6.330100 31 C 8.950434 9.339392 10.787150 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420566 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521933 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022896 45 H 6.384521 6.910207 8.652343 6.947090 4.881248 46 H 4.587800 5.228155 6.250634 4.655714 3.726504 47 H 8.329164 8.754236 10.470195 8.695959 6.895315 48 H 7.066109 7.518125 8.611240 7.018654 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851453 4.586995 5.043040 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849329 1.474364 9.305396 9.220472 25 C 4.968105 4.412023 7.277514 5.652953 5.155874 26 C 9.166540 9.211354 2.517584 10.535608 10.578848 27 C 8.149305 7.629918 2.490562 9.457528 9.006041 28 C 10.362838 10.206871 3.789996 11.725430 11.588436 29 C 9.471364 8.799534 3.772762 10.763226 10.166381 30 C 10.507735 10.030179 4.287297 11.837060 11.409128 31 C 11.854679 11.249318 5.719157 13.170134 12.619369 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150495 4.513086 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598084 5.022783 36 H 3.379585 3.033850 5.371781 4.165156 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126464 4.436117 5.401259 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858908 4.972194 7.981658 6.443621 5.626585 45 H 9.291597 9.603518 2.749708 10.661813 10.944232 46 H 7.388320 6.671848 2.678978 8.652667 8.037135 47 H 11.293561 11.236294 4.664379 12.664409 12.616303 48 H 9.807854 8.878732 4.639598 11.046373 10.213942 21 22 23 24 25 21 C 0.000000 22 C 6.937164 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823500 2.545196 9.849464 0.000000 25 C 2.097995 7.725863 5.710424 7.944570 0.000000 26 C 8.875915 3.036609 11.154561 1.406974 9.068712 27 C 7.964728 3.786660 9.810869 1.406464 7.727197 28 C 9.900726 4.422827 12.261273 2.431890 9.876848 29 C 9.089859 4.971103 11.047631 2.432116 8.656136 30 C 10.004673 5.234983 12.220594 2.813104 9.695145 31 C 11.223667 6.643168 13.493551 4.244980 10.761136 32 H 4.988759 4.228143 4.855460 5.705233 6.083745 33 H 3.207798 3.877203 6.151043 4.659184 3.883484 34 H 2.656257 4.664659 5.118691 6.069856 4.152248 35 H 6.450333 4.888055 5.757585 4.935857 6.578029 36 H 6.207125 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630458 5.961327 5.385209 7.645657 38 H 3.705614 5.723549 5.158625 5.645205 3.174786 39 H 4.725278 7.342171 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014389 6.399774 41 H 5.823983 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005839 5.207020 8.215623 3.156844 43 H 7.684403 1.079839 9.868441 2.952489 8.541118 44 H 3.142669 8.543820 6.312704 8.506352 1.081126 45 H 9.044462 2.739169 11.398098 2.167361 9.464752 46 H 7.355895 4.052177 8.908171 2.149809 7.012023 47 H 10.756803 5.081670 13.250629 3.414228 10.792900 48 H 9.401386 5.912174 11.199388 3.414594 8.738102 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728801 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101230 7.540697 8.419296 33 H 5.748497 4.955026 6.845159 6.191569 7.043434 34 H 7.105779 6.517319 8.320318 7.822359 8.644705 35 H 6.274513 4.732311 7.219796 5.922362 7.075725 36 H 7.724097 6.403933 8.788614 7.649008 8.763132 37 H 6.545836 5.588508 7.650701 6.845981 7.788864 38 H 6.976205 5.284894 7.825310 6.356779 7.562083 39 H 8.873773 7.083556 9.761691 8.160687 9.451005 40 H 11.185450 10.275711 12.424302 11.608914 12.626333 41 H 11.282035 9.554939 12.219789 10.638452 11.933703 42 H 9.200133 8.519035 10.305984 9.700971 10.541352 43 H 2.926829 4.330351 4.266013 5.333067 5.313736 44 H 9.627662 8.138456 10.322377 8.943321 10.013874 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360241 3.261287 0.000000 34 H 10.004856 2.627891 1.778622 0.000000 35 H 8.321064 3.063828 4.280476 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103457 2.479984 4.867472 4.902670 1.773903 38 H 8.727065 4.050847 2.614621 3.474773 3.505338 39 H 10.601278 4.328446 4.554870 4.594173 3.571132 40 H 13.986250 4.506062 6.160590 4.657542 6.465946 41 H 13.081724 5.815113 6.625922 6.127891 5.585107 42 H 11.807047 4.952247 3.590985 2.557400 6.882579 43 H 6.651466 5.161605 4.726988 5.455465 5.940455 44 H 10.980867 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865256 5.949631 7.126968 6.738442 46 H 4.605449 5.591470 4.473847 6.014527 3.875160 47 H 2.681002 8.979100 7.730199 9.157822 8.238946 48 H 2.681836 8.067397 6.681172 8.342845 6.136897 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731881 2.441005 0.000000 40 H 4.965877 6.162576 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383241 4.731129 43 H 6.825907 5.584485 6.724308 8.405205 9.385453 44 H 7.340231 8.396047 3.701842 4.740043 7.225436 45 H 8.033174 6.757052 7.503339 9.377399 11.222592 46 H 5.574962 4.975959 4.378437 6.068880 9.523829 47 H 9.773751 8.564604 8.853818 10.817860 13.325067 48 H 7.894785 7.258465 6.438880 8.133594 11.950425 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681639 0.000000 44 H 5.907863 4.172553 9.360542 0.000000 45 H 11.718151 9.246271 2.263643 10.105989 0.000000 46 H 8.539459 7.974154 4.802552 7.399638 4.301879 47 H 13.269394 11.114765 4.714019 11.244646 2.454478 48 H 10.582760 10.102236 6.354466 8.905819 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287016364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3507. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1649 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3507. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2091 120. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 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 0.000000523 -0.000002226 -0.000001608 2 9 0.000000329 -0.000002018 -0.000000491 3 9 -0.000000052 0.000000391 -0.000000079 4 8 -0.000000200 0.000001033 0.000000426 5 7 -0.000000193 -0.000000887 0.000002204 6 7 0.000000127 -0.000000043 -0.000001025 7 7 -0.000000406 0.000000153 0.000002790 8 7 -0.000000401 -0.000001074 0.000003937 9 7 -0.000000293 0.000002536 -0.000000060 10 6 -0.000000012 -0.000000064 0.000000082 11 6 0.000000209 -0.000000351 -0.000001234 12 6 0.000000014 -0.000001085 0.000000981 13 6 -0.000000015 0.000000048 0.000000022 14 6 0.000000188 0.000000734 -0.000002108 15 6 0.000000273 -0.000000733 -0.000001250 16 6 0.000000170 -0.000000916 -0.000000248 17 6 -0.000000185 0.000001151 0.000000276 18 6 0.000000229 -0.000000653 -0.000001124 19 6 0.000000143 -0.000000835 -0.000000288 20 6 -0.000000199 0.000001287 0.000000232 21 6 -0.000000155 -0.000001631 0.000002878 22 6 0.000000436 -0.000001842 -0.000001424 23 6 -0.000000023 0.000000284 -0.000000035 24 6 0.000000129 0.000000021 -0.000000903 25 6 -0.000000496 -0.000000009 0.000003785 26 6 0.000000269 -0.000000508 -0.000001073 27 6 -0.000000070 0.000001242 -0.000000545 28 6 0.000000110 0.000000156 -0.000000961 29 6 -0.000000103 0.000001877 -0.000000235 30 6 -0.000000075 0.000001337 -0.000000473 31 6 -0.000000438 0.000001917 -0.000000138 32 1 0.000000364 -0.000001118 -0.000001547 33 1 0.000000003 -0.000001092 0.000001047 34 1 0.000000174 -0.000001967 0.000000684 35 1 0.000000046 0.000001504 -0.000001826 36 1 0.000000160 0.000000992 -0.000002139 37 1 0.000000346 0.000000483 -0.000003021 38 1 -0.000000321 0.000001075 0.000001307 39 1 -0.000000322 0.000001921 0.000000474 40 1 0.000000285 -0.000001612 -0.000000503 41 1 -0.000000345 0.000002144 0.000000419 42 1 -0.000000019 -0.000002489 0.000002602 43 1 0.000000548 -0.000002495 -0.000001588 44 1 -0.000000703 0.000000686 0.000004495 45 1 0.000000375 -0.000001448 -0.000001384 46 1 -0.000000181 0.000001644 -0.000000379 47 1 0.000000150 -0.000000311 -0.000000993 48 1 -0.000000391 0.000002793 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004495 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000018 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 59 DE= -5.91D-12 DEPred=-2.57D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00240 0.00321 0.00472 0.00501 Eigenvalues --- 0.00732 0.00961 0.01296 0.01386 0.01473 Eigenvalues --- 0.01745 0.01783 0.01873 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02109 0.02118 0.02129 Eigenvalues --- 0.02135 0.02146 0.02162 0.02174 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02256 0.02389 Eigenvalues --- 0.02445 0.02502 0.02894 0.03775 0.04234 Eigenvalues --- 0.04757 0.04905 0.05387 0.05507 0.05517 Eigenvalues --- 0.05621 0.05841 0.05870 0.06518 0.07208 Eigenvalues --- 0.08014 0.08255 0.08278 0.09419 0.12471 Eigenvalues --- 0.14271 0.15334 0.15379 0.15983 0.15997 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16010 Eigenvalues --- 0.16023 0.16079 0.16116 0.16200 0.17199 Eigenvalues --- 0.18085 0.18919 0.19706 0.20322 0.21961 Eigenvalues --- 0.22354 0.22710 0.22993 0.23917 0.23955 Eigenvalues --- 0.24057 0.24354 0.24856 0.24952 0.25002 Eigenvalues --- 0.25206 0.25415 0.25765 0.26037 0.26385 Eigenvalues --- 0.26833 0.27698 0.28492 0.29239 0.30655 Eigenvalues --- 0.31170 0.31679 0.32741 0.34296 0.34420 Eigenvalues --- 0.34544 0.34655 0.34707 0.34832 0.35101 Eigenvalues --- 0.35215 0.35434 0.35468 0.35494 0.35533 Eigenvalues --- 0.35619 0.35670 0.35728 0.35919 0.36080 Eigenvalues --- 0.36138 0.40762 0.41091 0.41295 0.41581 Eigenvalues --- 0.41983 0.42750 0.43942 0.44286 0.45011 Eigenvalues --- 0.45622 0.46147 0.46468 0.46837 0.47156 Eigenvalues --- 0.47171 0.48033 0.48499 0.49400 0.50680 Eigenvalues --- 0.51301 0.53061 0.53683 0.55066 0.59491 Eigenvalues --- 0.62217 0.63240 1.25552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.98516417D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.38458834D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 -0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 0.00000 0.00000 0.00000 2.62616 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 -0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 -0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 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A40 2.04043 -0.00000 0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 0.00000 0.00000 0.00000 0.00000 2.16160 A42 2.13325 0.00000 0.00000 0.00000 0.00000 2.13325 A43 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A45 1.99830 -0.00000 0.00000 0.00000 0.00000 1.99831 A46 2.07621 -0.00000 0.00000 0.00000 0.00000 2.07621 A47 2.20867 0.00000 0.00000 -0.00000 -0.00000 2.20867 A48 2.04661 -0.00000 0.00000 0.00000 0.00000 2.04661 A49 2.11190 -0.00000 0.00000 0.00000 0.00000 2.11190 A50 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A52 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A55 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A56 2.20966 -0.00000 0.00000 0.00000 0.00000 2.20966 A57 1.92725 -0.00000 0.00000 -0.00000 -0.00000 1.92725 A58 2.10459 0.00000 0.00000 0.00000 0.00000 2.10459 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25133 A60 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A61 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 -0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 0.00000 0.00000 -0.00000 -0.00000 2.12544 A64 2.08811 0.00000 0.00000 0.00000 0.00000 2.08811 A65 2.06964 -0.00000 0.00000 0.00000 0.00000 2.06964 A66 2.00372 -0.00000 0.00000 0.00000 0.00000 2.00372 A67 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12304 A68 2.15642 0.00000 0.00000 0.00000 0.00000 2.15642 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A71 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A72 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A75 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A76 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A77 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A78 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A79 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A80 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A83 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A84 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.11370 -0.00000 0.00000 -0.00000 -0.00000 3.11370 D3 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D4 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D5 -2.79323 -0.00000 0.00000 -0.00000 -0.00000 -2.79323 D6 -0.71566 0.00000 0.00000 -0.00000 -0.00000 -0.71566 D7 1.40947 0.00000 0.00000 -0.00000 -0.00000 1.40947 D8 3.12109 -0.00000 0.00000 0.00000 0.00000 3.12109 D9 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D10 -0.99103 0.00000 0.00000 0.00000 0.00000 -0.99103 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0.00000 0.00000 0.00000 1.12176 D48 -3.09849 -0.00000 0.00000 0.00000 0.00000 -3.09849 D49 0.04856 -0.00000 0.00000 0.00000 0.00000 0.04856 D50 1.12792 0.00000 0.00000 0.00000 0.00000 1.12793 D51 -2.00821 0.00000 0.00000 0.00000 0.00000 -2.00821 D52 -0.98776 -0.00000 0.00000 0.00000 0.00000 -0.98776 D53 2.15930 -0.00000 0.00000 0.00000 0.00000 2.15930 D54 1.12767 0.00000 0.00000 -0.00000 -0.00000 1.12767 D55 -0.97696 0.00000 0.00000 -0.00000 -0.00000 -0.97696 D56 -3.06423 0.00000 0.00000 -0.00000 -0.00000 -3.06423 D57 -1.08048 -0.00000 0.00000 -0.00000 -0.00000 -1.08048 D58 3.09807 -0.00000 0.00000 -0.00000 -0.00000 3.09807 D59 1.01080 -0.00000 0.00000 -0.00000 -0.00000 1.01080 D60 -3.12103 0.00000 0.00000 -0.00000 -0.00000 -3.12103 D61 1.05753 0.00000 0.00000 -0.00000 -0.00000 1.05752 D62 -1.02974 0.00000 0.00000 -0.00000 -0.00000 -1.02974 D63 1.96421 0.00000 0.00000 0.00000 0.00000 1.96421 D64 -1.21631 0.00000 0.00000 -0.00000 -0.00000 -1.21631 D65 -2.13027 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00918 D103 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D104 -3.13313 0.00000 0.00000 0.00000 0.00000 -3.13313 D105 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D106 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D108 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D111 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D113 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D114 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.322704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759263 -1.788627 2.573328 2 9 0 -3.574816 -1.117915 1.751762 3 9 0 -7.052547 -1.122867 -1.405406 4 8 0 -0.882030 0.262056 -1.288567 5 7 0 -2.111501 2.063638 0.702089 6 7 0 1.548881 -1.025123 0.243736 7 7 0 -1.791312 2.766977 -0.420139 8 7 0 -3.438894 3.816358 0.722273 9 7 0 8.657583 1.019063 -1.649281 10 6 0 -1.570866 -0.221842 -0.151414 11 6 0 -0.894437 -1.581160 0.257380 12 6 0 -1.432238 0.809486 1.004705 13 6 0 -3.057710 -0.467875 -0.480328 14 6 0 -0.816474 -2.551476 -0.935748 15 6 0 0.477238 -1.408286 0.870470 16 6 0 -3.986465 -0.899728 0.471615 17 6 0 -3.548645 -0.270460 -1.777058 18 6 0 2.662381 -0.996688 1.066527 19 6 0 -5.327288 -1.127108 0.195723 20 6 0 -4.886921 -0.485093 -2.106416 21 6 0 -3.094682 2.706121 1.362921 22 6 0 2.421634 -1.379283 2.364923 23 6 0 -5.754504 -0.909986 -1.108743 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618356 3.803194 -0.360775 26 6 0 5.141223 -0.601691 1.260306 27 6 0 4.020723 -0.122662 -0.829228 28 6 0 6.349491 -0.193914 0.713185 29 6 0 5.224550 0.287033 -1.387264 30 6 0 6.400545 0.255140 -0.618694 31 6 0 7.645240 0.676366 -1.187527 32 1 0 -1.536839 -2.021092 1.024855 33 1 0 -0.372161 1.022285 1.156659 34 1 0 -1.858024 0.424832 1.930454 35 1 0 -0.164093 -2.148547 -1.711267 36 1 0 -1.808307 -2.720581 -1.361881 37 1 0 -0.415542 -3.514108 -0.607297 38 1 0 -1.063161 1.220975 -1.357159 39 1 0 -2.850960 0.053132 -2.539708 40 1 0 -6.007481 -1.459890 0.969968 41 1 0 -5.254765 -0.328885 -3.113863 42 1 0 -3.515332 2.339374 2.288439 43 1 0 3.110588 -1.440096 3.194196 44 1 0 -2.621734 4.570507 -1.122387 45 1 0 5.125913 -0.950486 2.287087 46 1 0 3.111259 -0.098512 -1.417163 47 1 0 7.255695 -0.222393 1.308120 48 1 0 5.260979 0.632764 -2.414571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461957 0.000000 3 F 8.791924 4.697058 0.000000 4 O 4.670479 4.289407 6.325104 0.000000 5 N 5.155847 3.655869 6.245742 2.952966 0.000000 6 N 2.575545 5.341818 8.758641 3.148668 4.811333 7 N 6.018289 4.794833 6.616814 2.802783 1.362571 8 N 7.243396 5.042357 6.479309 4.818101 2.198729 9 N 9.386001 12.874989 15.857349 9.576397 11.072183 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743453 2.977181 6.413306 2.421054 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414834 2.836325 5.065459 15 C 1.767462 4.156937 7.871387 3.049441 4.334071 16 C 5.265859 1.362291 3.601924 3.753066 3.514277 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275896 10.025278 4.437764 5.682285 19 C 6.567855 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043239 3.873626 6.163560 4.230800 1.347638 22 C 1.724666 6.033381 10.200060 5.191933 5.930264 23 C 7.533844 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653795 11.186612 5.226190 6.618745 25 C 7.161405 5.440123 6.709648 4.051578 2.100627 26 C 4.725931 8.745133 12.492624 6.597149 7.747102 27 C 4.998995 8.083578 11.133269 4.939229 6.687975 28 C 6.103596 10.021191 13.600220 7.517300 8.756999 29 C 6.319291 9.447550 12.357801 6.107428 7.831945 30 C 6.796326 10.344668 13.546346 7.313322 8.801708 31 C 8.224166 11.736631 14.809107 8.537927 10.034399 32 H 2.779188 2.344669 6.093933 3.315639 4.137564 33 H 3.344891 3.897640 7.469499 2.610947 2.077584 34 H 3.487531 2.315032 6.364464 3.367663 2.063690 35 H 4.397713 4.968682 6.971109 2.550513 5.230601 36 H 4.790284 3.922227 5.482393 3.124018 5.219258 37 H 3.804448 4.613882 7.099637 3.865379 5.975116 38 H 5.275193 4.630789 6.431848 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342155 3.885638 40 H 6.961871 2.577985 2.616897 5.859721 5.259816 41 H 8.404969 5.207600 2.604084 4.775116 5.492336 42 H 5.949261 3.499201 6.176042 4.903519 2.136183 43 H 2.456763 6.846827 11.160031 6.239670 6.764390 44 H 8.094938 6.444163 7.219883 4.649402 3.142203 45 H 4.455564 8.718789 12.727101 7.095839 7.998582 46 H 4.930760 7.468926 10.215301 4.011595 6.036831 47 H 6.801284 10.876522 14.591088 8.555702 9.661137 48 H 7.141969 9.924438 12.478925 6.256346 8.131078 6 7 8 9 10 6 N 0.000000 7 N 5.096827 0.000000 8 N 6.967556 2.262925 0.000000 9 N 7.635172 10.665149 12.640170 0.000000 10 C 3.245647 3.008961 4.534304 10.411754 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582169 2.447629 3.625978 10.435135 1.555464 13 C 4.696326 3.474428 4.466117 11.866993 1.542537 14 C 3.052186 5.431584 7.083461 10.149662 2.571280 15 C 1.299242 4.923901 6.531076 8.897147 2.578105 16 C 5.541454 4.365621 4.754379 12.963484 2.585114 17 C 5.535151 3.762376 4.791741 12.274820 2.560604 18 C 1.384802 6.017536 7.778784 6.883408 4.472600 19 C 6.877093 5.295877 5.318001 14.268382 3.879526 20 C 6.872728 4.796070 5.347966 13.635433 3.858439 21 C 6.061142 2.209475 1.327229 12.248888 3.631555 22 C 2.320896 6.534290 8.002423 7.794419 4.859184 23 C 7.428451 5.449874 5.572521 14.550658 4.346590 24 C 2.463430 6.710962 8.602265 5.409236 5.576851 25 C 6.406554 1.327129 1.358841 11.685822 4.164370 26 C 3.757343 7.888717 9.665766 4.843276 6.869452 27 C 2.841776 6.503623 8.577232 4.845255 5.633394 28 C 4.894604 8.736359 10.578036 3.518501 7.967456 29 C 4.229948 7.503851 9.589658 3.519977 6.925602 30 C 5.091316 8.570605 10.549646 2.596134 7.999328 31 C 6.489158 9.695775 11.677539 1.164258 9.317560 32 H 3.335231 5.007831 6.146966 10.969038 2.149900 33 H 2.952238 2.746676 4.171377 9.455664 2.166980 34 H 4.068708 3.318942 3.932086 11.124100 2.198823 35 H 2.831678 5.336406 7.226793 9.373343 2.850323 36 H 4.089412 5.567806 7.052239 11.117661 2.786630 37 H 3.283026 6.432713 8.040158 10.195929 3.518752 38 H 3.798761 1.948932 4.087072 9.727228 1.947641 39 H 5.316841 3.602830 5.014784 11.583283 2.723637 40 H 7.603620 6.129835 5.873481 15.101979 4.740655 41 H 7.618911 5.369918 5.932652 14.054016 4.728495 42 H 6.414585 3.239055 2.154112 12.861909 4.036540 43 H 3.363978 7.402129 8.754224 7.763754 5.881604 44 H 7.111357 2.106056 2.153894 11.836949 5.001372 45 H 4.120195 8.306419 9.926095 5.643298 7.164081 46 H 2.461345 5.765438 7.925143 5.662558 4.851765 47 H 5.860462 9.683571 11.446788 3.500390 8.946419 48 H 4.857454 7.633311 9.780739 3.503115 7.247506 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591893 3.658370 1.400535 3.657265 4.950938 18 C 3.694223 4.475711 5.949105 4.304521 2.232197 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767476 4.825955 2.447544 4.712636 6.203896 21 C 4.944096 2.547404 3.670583 6.173851 5.470783 22 C 3.934312 4.636079 6.240939 4.770095 2.452530 23 C 5.092840 5.109328 2.804116 5.206587 6.557453 24 C 4.960798 5.585697 7.083415 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185320 26 C 6.196322 6.728085 8.382733 6.642174 4.749245 27 C 5.240871 5.828120 7.095429 5.413775 4.134984 28 C 7.389634 7.851566 9.486567 7.721925 5.998566 29 C 6.605830 7.092764 8.365898 6.689916 5.523445 30 C 7.573392 8.018429 9.486858 7.750031 6.330100 31 C 8.950433 9.339390 10.787148 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590571 34 H 2.784184 1.089157 2.836907 4.261261 3.152353 35 H 2.175063 4.211253 3.565514 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784521 3.892006 2.134301 3.673664 4.984171 40 H 5.163885 5.107262 3.433453 5.636476 6.485687 41 H 5.652073 5.733254 3.432473 5.420564 7.063700 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968402 5.521934 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022896 45 H 6.384518 6.910234 8.652351 6.947071 4.881246 46 H 4.587803 5.228122 6.250621 4.655736 3.726505 47 H 8.329162 8.754256 10.470202 8.695946 6.895314 48 H 7.066111 7.518100 8.611230 7.018671 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676113 6.869514 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204953 2.430216 0.000000 21 C 3.819928 4.350355 6.851455 4.586995 5.043041 22 C 6.699128 7.350491 1.374835 8.050764 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849327 1.474364 9.305396 9.220471 25 C 4.968105 4.412024 7.277516 5.652953 5.155876 26 C 9.166545 9.211357 2.517584 10.535612 10.578850 27 C 8.149299 7.629911 2.490562 9.457523 9.006035 28 C 10.362843 10.206873 3.789996 11.725433 11.588437 29 C 9.471359 8.799528 3.772762 10.763221 10.166376 30 C 10.507734 10.030177 4.287296 11.837059 11.409125 31 C 11.854678 11.249315 5.719156 13.170133 12.619366 32 H 2.750310 3.868177 4.322568 3.981730 4.836032 33 H 4.150496 4.513086 3.645933 5.486035 5.770867 34 H 2.900505 4.133676 4.816758 4.177751 5.128206 35 H 4.575484 3.871270 4.126969 5.598083 5.022780 36 H 3.379584 3.033849 5.371780 4.165155 3.876803 37 H 4.555275 4.658962 4.314244 5.519770 5.604954 38 H 4.048148 2.928878 4.967086 5.109571 4.253610 39 H 3.356394 1.083103 6.671131 3.873984 2.150015 40 H 2.155607 3.873857 8.682764 1.082987 3.416141 41 H 3.845789 2.168249 8.977907 3.405257 1.083817 42 H 3.743607 4.831212 7.126466 4.436118 5.401261 43 H 7.620539 8.392068 2.219116 8.960277 9.642026 44 H 5.858907 4.972195 7.981659 6.443621 5.626586 45 H 9.291606 9.603523 2.749707 10.661820 10.944236 46 H 7.388309 6.671837 2.678978 8.652658 8.037125 47 H 11.293568 11.236298 4.664378 12.664414 12.616306 48 H 9.807845 8.878722 4.639598 11.046365 10.213933 21 22 23 24 25 21 C 0.000000 22 C 6.937167 0.000000 23 C 5.124451 8.895831 0.000000 24 C 7.823502 2.545196 9.849464 0.000000 25 C 2.097994 7.725865 5.710424 7.944572 0.000000 26 C 8.875939 3.036609 11.154564 1.406973 9.068736 27 C 7.964705 3.786659 9.810864 1.406464 7.727170 28 C 9.900746 4.422827 12.261275 2.431890 9.876868 29 C 9.089837 4.971102 11.047626 2.432116 8.656110 30 C 10.004671 5.234983 12.220592 2.813104 9.695142 31 C 11.223664 6.643166 13.493549 4.244979 10.761132 32 H 4.988759 4.228144 4.855460 5.705234 6.083745 33 H 3.207799 3.877205 6.151043 4.659185 3.883484 34 H 2.656257 4.664661 5.118692 6.069857 4.152248 35 H 6.450332 4.888054 5.757583 4.935856 6.578028 36 H 6.207125 5.794872 4.349115 6.428272 6.649664 37 H 7.053425 4.630457 5.961326 5.385207 7.645656 38 H 3.705614 5.723550 5.158624 5.645205 3.174786 39 H 4.725279 7.342170 3.377251 7.482245 4.343365 40 H 5.098476 8.544142 2.165047 10.014389 6.399773 41 H 5.823985 9.489337 2.146608 9.898509 5.621763 42 H 1.080756 7.005842 5.207021 8.215625 3.156844 43 H 7.684405 1.079839 9.868442 2.952489 8.541119 44 H 3.142669 8.543822 6.312704 8.506353 1.081126 45 H 9.044503 2.739170 11.398103 2.167361 9.464794 46 H 7.355850 4.052176 8.908162 2.149809 7.011971 47 H 10.756835 5.081670 13.250633 3.414228 10.792934 48 H 9.401348 5.912172 11.199381 3.414594 8.738056 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831299 6.158584 8.101229 7.540699 8.419296 33 H 5.748516 4.955005 6.845174 6.191552 7.043432 34 H 7.105793 6.517304 8.320329 7.822346 8.644704 35 H 6.274503 4.732323 7.219787 5.922373 7.075726 36 H 7.724087 6.403943 8.788607 7.649017 8.763133 37 H 6.545819 5.588525 7.650688 6.845996 7.788864 38 H 6.976217 5.284878 7.825320 6.356765 7.562081 39 H 8.873775 7.083549 9.761692 8.160680 9.451003 40 H 11.185455 10.275707 12.424306 11.608910 12.626333 41 H 11.282036 9.554933 12.219789 10.638446 11.933700 42 H 9.200155 8.519013 10.306003 9.700950 10.541350 43 H 2.926830 4.330349 4.266013 5.333065 5.313734 44 H 9.627687 8.138428 10.322398 8.943293 10.013872 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360238 3.261287 0.000000 34 H 10.004854 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280476 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103458 2.479984 4.867472 4.902670 1.773903 38 H 8.727062 4.050847 2.614621 3.474773 3.505338 39 H 10.601275 4.328445 4.554870 4.594174 3.571129 40 H 13.986249 4.506063 6.160591 4.657543 6.465945 41 H 13.081721 5.815112 6.625922 6.127893 5.585104 42 H 11.807044 4.952246 3.590985 2.557400 6.882578 43 H 6.651464 5.161606 4.726988 5.455466 5.940455 44 H 10.980862 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865252 5.949664 7.126995 6.738423 46 H 4.605449 5.591474 4.473808 6.014499 3.875187 47 H 2.681002 8.979098 7.730223 9.157841 8.238933 48 H 2.681835 8.067400 6.681144 8.342822 6.136916 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188712 4.731879 2.441005 0.000000 40 H 4.965876 6.162577 6.086777 4.956883 0.000000 41 H 4.546177 6.312416 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383242 4.731129 43 H 6.825907 5.584485 6.724308 8.405204 9.385455 44 H 7.340230 8.396046 3.701842 4.740044 7.225435 45 H 8.033157 6.757022 7.503359 9.377404 11.222600 46 H 5.574983 4.975993 4.378404 6.068868 9.523820 47 H 9.773739 8.564583 8.853834 10.817863 13.325073 48 H 7.894801 7.258490 6.438855 8.133584 11.950418 41 42 43 44 45 41 H 0.000000 42 H 6.271371 0.000000 43 H 10.535916 7.681641 0.000000 44 H 5.907865 4.172553 9.360543 0.000000 45 H 11.718153 9.246312 2.263647 10.106033 0.000000 46 H 8.539450 7.974112 4.802549 7.399583 4.301879 47 H 13.269396 11.114796 4.714020 11.244681 2.454479 48 H 10.582752 10.102201 6.354463 8.905770 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287747477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3279 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1481 492. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 Conv=0.75D-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 -0.000002257 -0.000001628 2 9 0.000000345 -0.000002016 -0.000000484 3 9 -0.000000064 0.000000391 -0.000000084 4 8 -0.000000180 0.000001034 0.000000396 5 7 -0.000000222 -0.000000923 0.000002220 6 7 0.000000182 -0.000000027 -0.000000969 7 7 -0.000000379 0.000000206 0.000002781 8 7 -0.000000337 -0.000001095 0.000003863 9 7 -0.000000400 0.000002503 -0.000000010 10 6 0.000000000 -0.000000112 0.000000106 11 6 0.000000179 -0.000000284 -0.000001225 12 6 0.000000033 -0.000001117 0.000000944 13 6 -0.000000010 0.000000053 -0.000000007 14 6 0.000000193 0.000000697 -0.000002121 15 6 0.000000270 -0.000000742 -0.000001241 16 6 0.000000160 -0.000000924 -0.000000202 17 6 -0.000000206 0.000001164 0.000000251 18 6 0.000000297 -0.000000663 -0.000001102 19 6 0.000000100 -0.000000834 -0.000000331 20 6 -0.000000236 0.000001279 0.000000246 21 6 -0.000000139 -0.000001603 0.000002887 22 6 0.000000426 -0.000001806 -0.000001494 23 6 0.000000036 0.000000292 -0.000000013 24 6 0.000000108 0.000000020 -0.000000910 25 6 -0.000000570 0.000000007 0.000003821 26 6 0.000000145 -0.000000516 -0.000001109 27 6 -0.000000135 0.000001200 -0.000000455 28 6 0.000000026 0.000000074 -0.000000700 29 6 -0.000000348 0.000001842 -0.000000332 30 6 -0.000000153 0.000001314 -0.000000448 31 6 0.000000051 0.000002075 -0.000000367 32 1 0.000000372 -0.000001118 -0.000001524 33 1 0.000000010 -0.000001092 0.000001047 34 1 0.000000143 -0.000001983 0.000000698 35 1 0.000000048 0.000001513 -0.000001821 36 1 0.000000152 0.000000988 -0.000002147 37 1 0.000000343 0.000000478 -0.000003023 38 1 -0.000000316 0.000001111 0.000001303 39 1 -0.000000310 0.000001925 0.000000478 40 1 0.000000297 -0.000001613 -0.000000498 41 1 -0.000000342 0.000002146 0.000000424 42 1 -0.000000033 -0.000002492 0.000002625 43 1 0.000000546 -0.000002492 -0.000001595 44 1 -0.000000701 0.000000676 0.000004505 45 1 0.000000391 -0.000001414 -0.000001371 46 1 -0.000000145 0.000001619 -0.000000389 47 1 0.000000212 -0.000000275 -0.000000968 48 1 -0.000000358 0.000002788 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004505 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000037 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= 8.64D-12 DEPred=-2.32D-12 R=-3.72D+00 Trust test=-3.72D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00240 0.00336 0.00439 0.00500 Eigenvalues --- 0.00738 0.00961 0.01296 0.01391 0.01472 Eigenvalues --- 0.01745 0.01787 0.01874 0.02000 0.02018 Eigenvalues --- 0.02081 0.02088 0.02110 0.02118 0.02129 Eigenvalues --- 0.02135 0.02146 0.02162 0.02175 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02256 0.02389 Eigenvalues --- 0.02445 0.02495 0.02895 0.03775 0.04268 Eigenvalues --- 0.04759 0.04912 0.05395 0.05503 0.05517 Eigenvalues --- 0.05620 0.05829 0.05867 0.06523 0.07208 Eigenvalues --- 0.07999 0.08255 0.08306 0.09418 0.12476 Eigenvalues --- 0.14266 0.15330 0.15361 0.15980 0.15995 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16025 0.16078 0.16120 0.16201 0.17199 Eigenvalues --- 0.18089 0.18891 0.19672 0.20196 0.21962 Eigenvalues --- 0.22352 0.22710 0.23023 0.23911 0.23963 Eigenvalues --- 0.24064 0.24354 0.24857 0.24954 0.25004 Eigenvalues --- 0.25205 0.25411 0.25766 0.26039 0.26388 Eigenvalues --- 0.26847 0.27666 0.28509 0.29244 0.30667 Eigenvalues --- 0.31160 0.31653 0.32579 0.34278 0.34419 Eigenvalues --- 0.34544 0.34651 0.34709 0.34827 0.35104 Eigenvalues --- 0.35235 0.35434 0.35473 0.35503 0.35533 Eigenvalues --- 0.35619 0.35670 0.35726 0.35921 0.36073 Eigenvalues --- 0.36116 0.40844 0.41087 0.41416 0.41574 Eigenvalues --- 0.41980 0.42748 0.43937 0.44278 0.44971 Eigenvalues --- 0.45641 0.46139 0.46421 0.46861 0.47156 Eigenvalues --- 0.47171 0.48066 0.48511 0.49414 0.50677 Eigenvalues --- 0.51305 0.53078 0.53711 0.55055 0.59383 Eigenvalues --- 0.62121 0.63205 1.25592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.45254822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.21463 0.78537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 -0.00000 0.00000 -0.00000 3.34002 R2 3.25915 0.00000 -0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 -0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 -0.00000 0.00000 0.00000 2.50810 R14 2.56784 -0.00000 -0.00000 0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 -0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 -0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 0.00000 -0.00000 0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 0.00000 2.59806 R33 2.78614 -0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 -0.00000 -0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 -0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 -0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R42 2.04303 -0.00000 -0.00000 0.00000 0.00000 2.04303 R43 2.62225 0.00000 -0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 0.00000 0.00000 -0.00000 0.00000 2.62424 R46 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R47 2.65784 0.00000 0.00000 -0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 -0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 0.00000 0.00000 -0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 -0.00000 0.00000 2.70585 A1 1.55710 -0.00000 -0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 0.00000 0.00000 0.00000 0.00000 1.87702 A3 2.10072 0.00000 0.00000 -0.00000 0.00000 2.10072 A4 1.90627 -0.00000 -0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 -0.00000 -0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 0.00000 -0.00000 0.00000 0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 0.00000 0.00000 -0.00000 0.00000 1.87044 A10 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A11 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 -0.00000 -0.00000 0.00000 -0.00000 1.91943 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 0.00000 0.00000 -0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 0.00000 0.00000 1.97877 A17 1.85209 -0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 0.00000 0.00000 -0.00000 0.00000 1.91794 A19 1.89665 -0.00000 -0.00000 0.00000 -0.00000 1.89665 A20 1.86957 0.00000 -0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 -0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A25 1.94201 -0.00000 -0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 -0.00000 -0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 -0.00000 0.00000 2.10926 A29 2.02754 0.00000 0.00000 0.00000 0.00000 2.02754 A30 1.92673 -0.00000 -0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 -0.00000 -0.00000 -0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A35 1.88996 -0.00000 -0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 -0.00000 -0.00000 -0.00000 -0.00000 1.97861 A37 2.10678 -0.00000 -0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 0.00000 0.00000 0.00000 0.00000 2.19722 A39 2.08116 -0.00000 0.00000 0.00000 0.00000 2.08116 A40 2.04043 0.00000 0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 -0.00000 -0.00000 -0.00000 -0.00000 2.16160 A42 2.13325 -0.00000 -0.00000 -0.00000 -0.00000 2.13325 A43 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A45 1.99831 -0.00000 -0.00000 -0.00000 -0.00000 1.99830 A46 2.07621 -0.00000 -0.00000 -0.00000 -0.00000 2.07621 A47 2.20867 0.00000 0.00000 0.00000 0.00000 2.20867 A48 2.04661 -0.00000 -0.00000 -0.00000 -0.00000 2.04661 A49 2.11190 -0.00000 -0.00000 -0.00000 -0.00000 2.11190 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06786 0.00000 -0.00000 -0.00000 -0.00000 2.06786 A52 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A53 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 -0.00000 -0.00000 0.00000 -0.00000 1.92977 A55 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A56 2.20966 -0.00000 -0.00000 -0.00000 -0.00000 2.20966 A57 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A58 2.10459 -0.00000 -0.00000 0.00000 -0.00000 2.10459 A59 2.25133 -0.00000 0.00000 -0.00000 0.00000 2.25134 A60 2.06892 -0.00000 -0.00000 -0.00000 -0.00000 2.06892 A61 2.08476 -0.00000 -0.00000 -0.00000 -0.00000 2.08476 A62 2.12950 0.00000 0.00000 0.00000 0.00000 2.12950 A63 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A64 2.08811 -0.00000 -0.00000 0.00000 -0.00000 2.08811 A65 2.06964 0.00000 -0.00000 -0.00000 -0.00000 2.06964 A66 2.00372 -0.00000 -0.00000 -0.00000 -0.00000 2.00372 A67 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A68 2.15642 0.00000 -0.00000 -0.00000 -0.00000 2.15642 A69 2.11122 0.00000 0.00000 -0.00000 0.00000 2.11122 A70 2.10039 0.00000 0.00000 -0.00000 0.00000 2.10039 A71 2.07156 -0.00000 -0.00000 0.00000 -0.00000 2.07156 A72 2.11087 0.00000 0.00000 -0.00000 0.00000 2.11087 A73 2.07429 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.169189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788634 2.573323 2 9 0 -3.574814 -1.117920 1.751760 3 9 0 -7.052548 -1.122861 -1.405405 4 8 0 -0.882030 0.262058 -1.288567 5 7 0 -2.111500 2.063636 0.702094 6 7 0 1.548881 -1.025124 0.243734 7 7 0 -1.791311 2.766978 -0.420132 8 7 0 -3.438892 3.816356 0.722282 9 7 0 8.657584 1.019061 -1.649281 10 6 0 -1.570866 -0.221842 -0.151415 11 6 0 -0.894437 -1.581161 0.257375 12 6 0 -1.432237 0.809483 1.004707 13 6 0 -3.057710 -0.467874 -0.480329 14 6 0 -0.816475 -2.551474 -0.935755 15 6 0 0.477237 -1.408289 0.870466 16 6 0 -3.986465 -0.899729 0.471614 17 6 0 -3.548646 -0.270455 -1.777058 18 6 0 2.662381 -0.996690 1.066525 19 6 0 -5.327288 -1.127108 0.195723 20 6 0 -4.886923 -0.485086 -2.106415 21 6 0 -3.094680 2.706118 1.362927 22 6 0 2.421633 -1.379288 2.364920 23 6 0 -5.754505 -0.909982 -1.108742 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618354 3.803195 -0.360766 26 6 0 5.141217 -0.601661 1.260315 27 6 0 4.020728 -0.122690 -0.829238 28 6 0 6.349485 -0.193885 0.713195 29 6 0 5.224556 0.287004 -1.387273 30 6 0 6.400546 0.255139 -0.618694 31 6 0 7.645241 0.676365 -1.187527 32 1 0 -1.536839 -2.021096 1.024850 33 1 0 -0.372160 1.022281 1.156661 34 1 0 -1.858023 0.424827 1.930454 35 1 0 -0.164093 -2.148544 -1.711273 36 1 0 -1.808307 -2.720578 -1.361889 37 1 0 -0.415543 -3.514107 -0.607306 38 1 0 -1.063160 1.220978 -1.357157 39 1 0 -2.850962 0.053140 -2.539707 40 1 0 -6.007480 -1.459892 0.969967 41 1 0 -5.254768 -0.328874 -3.113861 42 1 0 -3.515330 2.339369 2.288445 43 1 0 3.110587 -1.440105 3.194193 44 1 0 -2.621733 4.570510 -1.122376 45 1 0 5.125902 -0.950431 2.287105 46 1 0 3.111269 -0.098561 -1.417180 47 1 0 7.255684 -0.222341 1.308138 48 1 0 5.260990 0.632712 -2.414589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155847 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758641 3.148669 4.811332 7 N 6.018288 4.794834 6.616814 2.802783 1.362572 8 N 7.243395 5.042359 6.479308 4.818100 2.198728 9 N 9.386002 12.874989 15.857351 9.576399 11.072184 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743452 2.977181 6.413306 2.421054 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699646 21 C 6.043238 3.873627 6.163559 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191933 5.930262 23 C 7.533843 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186612 5.226191 6.618743 25 C 7.161404 5.440124 6.709648 4.051578 2.100627 26 C 4.725931 8.745126 12.492623 6.597145 7.747084 27 C 4.998995 8.083582 11.133273 4.939236 6.687991 28 C 6.103597 10.021186 13.600219 7.517297 8.756985 29 C 6.319292 9.447553 12.357805 6.107435 7.831960 30 C 6.796327 10.344667 13.546348 7.313323 8.801707 31 C 8.224167 11.736631 14.809109 8.537928 10.034399 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344890 3.897640 7.469499 2.610948 2.077584 34 H 3.487531 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968682 6.971112 2.550513 5.230601 36 H 4.790284 3.922227 5.482395 3.124017 5.219258 37 H 3.804448 4.613881 7.099638 3.865379 5.975116 38 H 5.275192 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961869 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949260 3.499202 6.176041 4.903519 2.136183 43 H 2.456763 6.846825 11.160030 6.239671 6.764389 44 H 8.094938 6.444164 7.219883 4.649402 3.142203 45 H 4.455564 8.718779 12.727098 7.095831 7.998553 46 H 4.930760 7.468934 10.215307 4.011611 6.036864 47 H 6.801284 10.876514 14.591086 8.555695 9.661114 48 H 7.141970 9.924445 12.478931 6.256357 8.131104 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665150 12.640170 0.000000 10 C 3.245647 3.008962 4.534305 10.411755 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435136 1.555464 13 C 4.696326 3.474429 4.466117 11.866994 1.542537 14 C 3.052187 5.431584 7.083462 10.149662 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365621 4.754380 12.963484 2.585114 17 C 5.535152 3.762376 4.791740 12.274822 2.560604 18 C 1.384802 6.017534 7.778782 6.883408 4.472600 19 C 6.877093 5.295877 5.318002 14.268382 3.879526 20 C 6.872729 4.796069 5.347965 13.635435 3.858439 21 C 6.061141 2.209475 1.327229 12.248889 3.631556 22 C 2.320896 6.534289 8.002420 7.794420 4.859184 23 C 7.428452 5.449874 5.572521 14.550660 4.346590 24 C 2.463430 6.710960 8.602263 5.409236 5.576851 25 C 6.406553 1.327129 1.358841 11.685823 4.164370 26 C 3.757344 7.888699 9.665745 4.843276 6.869447 27 C 2.841775 6.503641 8.577251 4.845255 5.633401 28 C 4.894604 8.736343 10.578017 3.518502 7.967452 29 C 4.229947 7.503867 9.589676 3.519977 6.925607 30 C 5.091316 8.570605 10.549645 2.596134 7.999329 31 C 6.489158 9.695776 11.677539 1.164258 9.317560 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952237 2.746677 4.171377 9.455665 2.166980 34 H 4.068707 3.318942 3.932086 11.124101 2.198823 35 H 2.831678 5.336406 7.226793 9.373343 2.850324 36 H 4.089413 5.567806 7.052240 11.117661 2.786629 37 H 3.283027 6.432713 8.040158 10.195929 3.518752 38 H 3.798761 1.948932 4.087072 9.727229 1.947641 39 H 5.316843 3.602829 5.014782 11.583286 2.723637 40 H 7.603620 6.129836 5.873482 15.101979 4.740655 41 H 7.618913 5.369917 5.932650 14.054019 4.728495 42 H 6.414584 3.239055 2.154112 12.861910 4.036540 43 H 3.363978 7.402128 8.754222 7.763756 5.881604 44 H 7.111356 2.106056 2.153894 11.836951 5.001372 45 H 4.120197 8.306389 9.926058 5.643298 7.164072 46 H 2.461343 5.765475 7.925180 5.662558 4.851777 47 H 5.860463 9.683546 11.446758 3.500390 8.946412 48 H 4.857453 7.633341 9.780771 3.503115 7.247515 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512368 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767476 4.825955 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670584 6.173851 5.470782 22 C 3.934312 4.636077 6.240938 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585695 7.083415 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728072 8.382729 6.642182 4.749246 27 C 5.240870 5.828133 7.095434 5.413767 4.134983 28 C 7.389635 7.851555 9.486564 7.721932 5.998566 29 C 6.605829 7.092774 8.365903 6.689909 5.523444 30 C 7.573392 8.018429 9.486859 7.750031 6.330100 31 C 8.950434 9.339390 10.787149 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803922 3.774675 39 H 3.784522 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521933 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022896 45 H 6.384521 6.910212 8.652344 6.947086 4.881248 46 H 4.587801 5.228147 6.250631 4.655719 3.726504 47 H 8.329164 8.754239 10.470196 8.695957 6.895315 48 H 7.066109 7.518119 8.611238 7.018658 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851452 4.586995 5.043040 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849328 1.474364 9.305396 9.220472 25 C 4.968106 4.412023 7.277514 5.652954 5.155875 26 C 9.166541 9.211355 2.517584 10.535609 10.578849 27 C 8.149304 7.629917 2.490562 9.457527 9.006040 28 C 10.362839 10.206871 3.789996 11.725430 11.588436 29 C 9.471362 8.799533 3.772762 10.763225 10.166380 30 C 10.507734 10.030178 4.287296 11.837059 11.409127 31 C 11.854678 11.249317 5.719157 13.170133 12.619368 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150496 4.513086 3.645930 5.486035 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598085 5.022783 36 H 3.379585 3.033850 5.371781 4.165156 3.876805 37 H 4.555275 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126464 4.436118 5.401259 43 H 7.620537 8.392068 2.219116 8.960276 9.642026 44 H 5.858908 4.972194 7.981657 6.443622 5.626586 45 H 9.291599 9.603519 2.749708 10.661814 10.944233 46 H 7.388317 6.671846 2.678978 8.652665 8.037133 47 H 11.293562 11.236294 4.664379 12.664410 12.616303 48 H 9.807852 8.878730 4.639598 11.046371 10.213940 21 22 23 24 25 21 C 0.000000 22 C 6.937164 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823499 2.545196 9.849464 0.000000 25 C 2.097995 7.725863 5.710424 7.944569 0.000000 26 C 8.875919 3.036609 11.154562 1.406974 9.068715 27 C 7.964721 3.786660 9.810868 1.406464 7.727189 28 C 9.900729 4.422827 12.261273 2.431890 9.876850 29 C 9.089852 4.971103 11.047630 2.432116 8.656128 30 C 10.004671 5.234983 12.220594 2.813104 9.695142 31 C 11.223664 6.643167 13.493550 4.244979 10.761133 32 H 4.988759 4.228144 4.855460 5.705233 6.083746 33 H 3.207798 3.877203 6.151043 4.659183 3.883484 34 H 2.656257 4.664659 5.118691 6.069855 4.152248 35 H 6.450333 4.888054 5.757585 4.935857 6.578028 36 H 6.207126 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630458 5.961327 5.385209 7.645657 38 H 3.705614 5.723549 5.158625 5.645205 3.174786 39 H 4.725278 7.342171 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014388 6.399774 41 H 5.823984 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005839 5.207020 8.215623 3.156844 43 H 7.684403 1.079839 9.868441 2.952489 8.541118 44 H 3.142669 8.543820 6.312704 8.506351 1.081126 45 H 9.044470 2.739169 11.398099 2.167361 9.464760 46 H 7.355884 4.052177 8.908169 2.149809 7.012010 47 H 10.756808 5.081670 13.250630 3.414228 10.792906 48 H 9.401376 5.912173 11.199387 3.414594 8.738089 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101230 7.540697 8.419296 33 H 5.748500 4.955020 6.845161 6.191564 7.043432 34 H 7.105781 6.517315 8.320319 7.822355 8.644704 35 H 6.274511 4.732314 7.219794 5.922365 7.075726 36 H 7.724095 6.403936 8.788613 7.649010 8.763133 37 H 6.545833 5.588512 7.650699 6.845985 7.788865 38 H 6.976207 5.284890 7.825312 6.356776 7.562082 39 H 8.873774 7.083555 9.761691 8.160686 9.451005 40 H 11.185451 10.275710 12.424302 11.608913 12.626333 41 H 11.282035 9.554938 12.219789 10.638451 11.933703 42 H 9.200136 8.519029 10.305986 9.700964 10.541350 43 H 2.926829 4.330351 4.266013 5.333067 5.313735 44 H 9.627666 8.138448 10.322380 8.943313 10.013872 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360239 3.261287 0.000000 34 H 10.004854 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280475 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103458 2.479984 4.867472 4.902671 1.773903 38 H 8.727063 4.050847 2.614621 3.474773 3.505338 39 H 10.601277 4.328446 4.554870 4.594173 3.571131 40 H 13.986249 4.506062 6.160590 4.657542 6.465946 41 H 13.081724 5.815113 6.625922 6.127891 5.585107 42 H 11.807044 4.952247 3.590985 2.557400 6.882579 43 H 6.651466 5.161605 4.726987 5.455465 5.940455 44 H 10.980863 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865255 5.949637 7.126973 6.738438 46 H 4.605449 5.591471 4.473838 6.014520 3.875166 47 H 2.681002 8.979100 7.730203 9.157825 8.238944 48 H 2.681835 8.067397 6.681165 8.342839 6.136901 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731880 2.441005 0.000000 40 H 4.965877 6.162577 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383241 4.731129 43 H 6.825908 5.584485 6.724308 8.405205 9.385453 44 H 7.340231 8.396047 3.701842 4.740043 7.225436 45 H 8.033171 6.757046 7.503343 9.377400 11.222593 46 H 5.574967 4.975967 4.378429 6.068878 9.523827 47 H 9.773749 8.564600 8.853821 10.817861 13.325068 48 H 7.894789 7.258471 6.438874 8.133592 11.950424 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681639 0.000000 44 H 5.907863 4.172553 9.360542 0.000000 45 H 11.718151 9.246279 2.263644 10.105998 0.000000 46 H 8.539457 7.974144 4.802552 7.399624 4.301879 47 H 13.269395 11.114770 4.714019 11.244651 2.454478 48 H 10.582759 10.102227 6.354465 8.905806 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287393057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2445. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1662 764. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2445. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2430 665. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000520 -0.000002223 -0.000001621 2 9 0.000000340 -0.000002018 -0.000000491 3 9 -0.000000045 0.000000391 -0.000000078 4 8 -0.000000198 0.000001054 0.000000424 5 7 -0.000000146 -0.000000897 0.000002146 6 7 0.000000159 -0.000000040 -0.000001029 7 7 -0.000000422 0.000000125 0.000002832 8 7 -0.000000408 -0.000001028 0.000003898 9 7 -0.000000322 0.000002527 -0.000000048 10 6 -0.000000002 -0.000000060 0.000000079 11 6 0.000000216 -0.000000351 -0.000001222 12 6 0.000000002 -0.000001062 0.000000984 13 6 -0.000000019 0.000000043 0.000000035 14 6 0.000000185 0.000000729 -0.000002106 15 6 0.000000236 -0.000000738 -0.000001224 16 6 0.000000159 -0.000000914 -0.000000261 17 6 -0.000000185 0.000001151 0.000000277 18 6 0.000000261 -0.000000643 -0.000001108 19 6 0.000000158 -0.000000835 -0.000000281 20 6 -0.000000202 0.000001286 0.000000232 21 6 -0.000000144 -0.000001653 0.000002883 22 6 0.000000440 -0.000001833 -0.000001465 23 6 -0.000000035 0.000000284 -0.000000041 24 6 0.000000098 0.000000020 -0.000000920 25 6 -0.000000504 -0.000000015 0.000003806 26 6 0.000000211 -0.000000520 -0.000001072 27 6 -0.000000091 0.000001225 -0.000000507 28 6 0.000000109 0.000000119 -0.000000850 29 6 -0.000000231 0.000001869 -0.000000286 30 6 -0.000000114 0.000001324 -0.000000458 31 6 -0.000000232 0.000001985 -0.000000229 32 1 0.000000362 -0.000001117 -0.000001548 33 1 -0.000000005 -0.000001098 0.000001044 34 1 0.000000173 -0.000001969 0.000000686 35 1 0.000000047 0.000001506 -0.000001827 36 1 0.000000157 0.000000991 -0.000002142 37 1 0.000000345 0.000000483 -0.000003020 38 1 -0.000000317 0.000001070 0.000001303 39 1 -0.000000324 0.000001920 0.000000474 40 1 0.000000283 -0.000001612 -0.000000505 41 1 -0.000000345 0.000002144 0.000000419 42 1 -0.000000030 -0.000002494 0.000002621 43 1 0.000000549 -0.000002499 -0.000001584 44 1 -0.000000704 0.000000679 0.000004502 45 1 0.000000380 -0.000001442 -0.000001381 46 1 -0.000000165 0.000001641 -0.000000376 47 1 0.000000174 -0.000000303 -0.000000987 48 1 -0.000000377 0.000002797 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004502 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000007 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= -2.36D-11 DEPred=-1.17D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00087 0.00240 0.00315 0.00468 0.00502 Eigenvalues --- 0.00732 0.00961 0.01296 0.01388 0.01473 Eigenvalues --- 0.01746 0.01782 0.01873 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02110 0.02118 0.02129 Eigenvalues --- 0.02135 0.02146 0.02162 0.02175 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02256 0.02389 Eigenvalues --- 0.02445 0.02501 0.02894 0.03775 0.04247 Eigenvalues --- 0.04758 0.04906 0.05390 0.05505 0.05517 Eigenvalues --- 0.05620 0.05840 0.05868 0.06518 0.07209 Eigenvalues --- 0.08008 0.08255 0.08285 0.09419 0.12473 Eigenvalues --- 0.14268 0.15342 0.15368 0.15982 0.15996 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16010 Eigenvalues --- 0.16025 0.16079 0.16116 0.16203 0.17198 Eigenvalues --- 0.18087 0.18919 0.19713 0.20302 0.21963 Eigenvalues --- 0.22356 0.22715 0.23001 0.23917 0.23955 Eigenvalues --- 0.24062 0.24352 0.24859 0.24957 0.25004 Eigenvalues --- 0.25207 0.25413 0.25765 0.26041 0.26384 Eigenvalues --- 0.26827 0.27685 0.28504 0.29249 0.30662 Eigenvalues --- 0.31181 0.31679 0.32758 0.34287 0.34419 Eigenvalues --- 0.34544 0.34656 0.34708 0.34832 0.35103 Eigenvalues --- 0.35220 0.35434 0.35470 0.35496 0.35533 Eigenvalues --- 0.35618 0.35669 0.35728 0.35921 0.36079 Eigenvalues --- 0.36140 0.40779 0.41074 0.41317 0.41575 Eigenvalues --- 0.41971 0.42751 0.43944 0.44290 0.45002 Eigenvalues --- 0.45628 0.46143 0.46451 0.46845 0.47157 Eigenvalues --- 0.47171 0.48036 0.48481 0.49386 0.50621 Eigenvalues --- 0.51303 0.53044 0.53700 0.55049 0.59464 Eigenvalues --- 0.62196 0.63265 1.25548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.54021462D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.71023359D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 -0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 -0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 0.00000 0.00000 0.00000 0.00000 2.62616 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 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 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.634948D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788631 2.573325 2 9 0 -3.574815 -1.117918 1.751760 3 9 0 -7.052548 -1.122864 -1.405406 4 8 0 -0.882030 0.262058 -1.288567 5 7 0 -2.111500 2.063637 0.702092 6 7 0 1.548881 -1.025124 0.243735 7 7 0 -1.791311 2.766977 -0.420135 8 7 0 -3.438893 3.816357 0.722278 9 7 0 8.657584 1.019062 -1.649281 10 6 0 -1.570866 -0.221842 -0.151415 11 6 0 -0.894437 -1.581161 0.257377 12 6 0 -1.432237 0.809484 1.004706 13 6 0 -3.057710 -0.467874 -0.480328 14 6 0 -0.816475 -2.551475 -0.935752 15 6 0 0.477237 -1.408287 0.870468 16 6 0 -3.986465 -0.899729 0.471614 17 6 0 -3.548646 -0.270457 -1.777058 18 6 0 2.662381 -0.996689 1.066526 19 6 0 -5.327288 -1.127108 0.195723 20 6 0 -4.886922 -0.485089 -2.106415 21 6 0 -3.094682 2.706120 1.362924 22 6 0 2.421633 -1.379286 2.364921 23 6 0 -5.754504 -0.909984 -1.108742 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618355 3.803194 -0.360770 26 6 0 5.141219 -0.601674 1.260311 27 6 0 4.020726 -0.122678 -0.829234 28 6 0 6.349487 -0.193898 0.713191 29 6 0 5.224554 0.287016 -1.387269 30 6 0 6.400545 0.255139 -0.618694 31 6 0 7.645241 0.676365 -1.187527 32 1 0 -1.536839 -2.021094 1.024852 33 1 0 -0.372161 1.022283 1.156661 34 1 0 -1.858024 0.424829 1.930454 35 1 0 -0.164093 -2.148545 -1.711270 36 1 0 -1.808307 -2.720579 -1.361885 37 1 0 -0.415543 -3.514108 -0.607302 38 1 0 -1.063160 1.220977 -1.357158 39 1 0 -2.850961 0.053137 -2.539708 40 1 0 -6.007480 -1.459892 0.969967 41 1 0 -5.254766 -0.328878 -3.113861 42 1 0 -3.515331 2.339371 2.288442 43 1 0 3.110588 -1.440102 3.194194 44 1 0 -2.621733 4.570508 -1.122380 45 1 0 5.125907 -0.950454 2.287098 46 1 0 3.111264 -0.098540 -1.417173 47 1 0 7.255689 -0.222363 1.308131 48 1 0 5.260985 0.632734 -2.414581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155847 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758641 3.148668 4.811333 7 N 6.018288 4.794833 6.616814 2.802782 1.362571 8 N 7.243395 5.042359 6.479309 4.818100 2.198729 9 N 9.386001 12.874989 15.857350 9.576398 11.072184 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743453 2.977181 6.413306 2.421054 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414835 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265858 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275895 10.025278 4.437765 5.682284 19 C 6.567854 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043239 3.873627 6.163560 4.230800 1.347638 22 C 1.724666 6.033379 10.200060 5.191933 5.930263 23 C 7.533843 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186612 5.226190 6.618744 25 C 7.161405 5.440124 6.709648 4.051577 2.100627 26 C 4.725931 8.745129 12.492623 6.597147 7.747092 27 C 4.998995 8.083580 11.133271 4.939233 6.687984 28 C 6.103597 10.021188 13.600220 7.517298 8.756991 29 C 6.319291 9.447551 12.357803 6.107432 7.831954 30 C 6.796327 10.344668 13.546347 7.313322 8.801708 31 C 8.224166 11.736631 14.809108 8.537927 10.034399 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344891 3.897640 7.469499 2.610948 2.077584 34 H 3.487531 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968681 6.971111 2.550513 5.230601 36 H 4.790284 3.922227 5.482394 3.124018 5.219258 37 H 3.804448 4.613881 7.099637 3.865379 5.975116 38 H 5.275193 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961870 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949261 3.499202 6.176041 4.903519 2.136183 43 H 2.456763 6.846826 11.160031 6.239671 6.764389 44 H 8.094938 6.444164 7.219883 4.649401 3.142203 45 H 4.455564 8.718783 12.727099 7.095834 7.998565 46 H 4.930760 7.468930 10.215305 4.011604 6.036850 47 H 6.801284 10.876517 14.591087 8.555698 9.661123 48 H 7.141969 9.924442 12.478928 6.256352 8.131093 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665149 12.640170 0.000000 10 C 3.245647 3.008961 4.534304 10.411754 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435136 1.555464 13 C 4.696326 3.474429 4.466117 11.866994 1.542537 14 C 3.052187 5.431584 7.083461 10.149662 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365621 4.754380 12.963484 2.585114 17 C 5.535152 3.762376 4.791740 12.274821 2.560604 18 C 1.384802 6.017534 7.778783 6.883408 4.472600 19 C 6.877093 5.295877 5.318002 14.268382 3.879526 20 C 6.872729 4.796069 5.347965 13.635434 3.858439 21 C 6.061141 2.209475 1.327229 12.248889 3.631556 22 C 2.320896 6.534289 8.002422 7.794419 4.859184 23 C 7.428451 5.449874 5.572521 14.550659 4.346590 24 C 2.463430 6.710961 8.602264 5.409236 5.576851 25 C 6.406554 1.327129 1.358841 11.685822 4.164370 26 C 3.757344 7.888706 9.665754 4.843276 6.869449 27 C 2.841775 6.503633 8.577243 4.845255 5.633398 28 C 4.894604 8.736350 10.578025 3.518502 7.967454 29 C 4.229947 7.503860 9.589669 3.519977 6.925605 30 C 5.091316 8.570605 10.549646 2.596134 7.999329 31 C 6.489158 9.695775 11.677539 1.164258 9.317560 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952238 2.746676 4.171377 9.455665 2.166980 34 H 4.068708 3.318942 3.932086 11.124101 2.198823 35 H 2.831678 5.336406 7.226793 9.373343 2.850324 36 H 4.089413 5.567806 7.052240 11.117661 2.786629 37 H 3.283027 6.432713 8.040158 10.195929 3.518752 38 H 3.798761 1.948931 4.087072 9.727228 1.947641 39 H 5.316842 3.602829 5.014782 11.583284 2.723637 40 H 7.603620 6.129836 5.873482 15.101979 4.740655 41 H 7.618913 5.369917 5.932650 14.054018 4.728495 42 H 6.414585 3.239055 2.154112 12.861910 4.036540 43 H 3.363978 7.402128 8.754223 7.763755 5.881604 44 H 7.111356 2.106056 2.153894 11.836950 5.001372 45 H 4.120197 8.306401 9.926074 5.643298 7.164076 46 H 2.461344 5.765460 7.925165 5.662558 4.851772 47 H 5.860462 9.683556 11.446771 3.500390 8.946415 48 H 4.857453 7.633328 9.780758 3.503115 7.247511 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591893 3.658370 1.400535 3.657266 4.950938 18 C 3.694223 4.475711 5.949105 4.304522 2.232197 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636078 6.240939 4.770095 2.452530 23 C 5.092840 5.109327 2.804116 5.206588 6.557453 24 C 4.960798 5.585696 7.083415 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728078 8.382731 6.642178 4.749245 27 C 5.240870 5.828128 7.095432 5.413770 4.134983 28 C 7.389635 7.851560 9.486565 7.721929 5.998566 29 C 6.605830 7.092770 8.365901 6.689912 5.523444 30 C 7.573392 8.018430 9.486859 7.750031 6.330100 31 C 8.950434 9.339391 10.787148 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565514 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784521 3.892006 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420566 7.063701 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521934 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022895 45 H 6.384519 6.910222 8.652347 6.947080 4.881247 46 H 4.587801 5.228137 6.250627 4.655726 3.726504 47 H 8.329163 8.754247 10.470198 8.695952 6.895315 48 H 7.066110 7.518111 8.611235 7.018663 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851454 4.586995 5.043040 22 C 6.699127 7.350491 1.374835 8.050764 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849328 1.474364 9.305396 9.220471 25 C 4.968105 4.412023 7.277515 5.652954 5.155875 26 C 9.166542 9.211356 2.517584 10.535610 10.578849 27 C 8.149302 7.629915 2.490562 9.457525 9.006038 28 C 10.362841 10.206872 3.789996 11.725431 11.588437 29 C 9.471361 8.799531 3.772762 10.763223 10.166378 30 C 10.507734 10.030178 4.287296 11.837059 11.409127 31 C 11.854678 11.249316 5.719157 13.170133 12.619367 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150496 4.513086 3.645932 5.486035 5.770867 34 H 2.900505 4.133675 4.816757 4.177750 5.128205 35 H 4.575484 3.871271 4.126970 5.598084 5.022782 36 H 3.379584 3.033850 5.371781 4.165156 3.876804 37 H 4.555274 4.658963 4.314245 5.519770 5.604955 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977908 3.405257 1.083817 42 H 3.743607 4.831211 7.126465 4.436118 5.401260 43 H 7.620538 8.392068 2.219116 8.960276 9.642026 44 H 5.858908 4.972194 7.981658 6.443622 5.626586 45 H 9.291602 9.603521 2.749707 10.661817 10.944234 46 H 7.388314 6.671842 2.678978 8.652662 8.037130 47 H 11.293565 11.236296 4.664379 12.664412 12.616304 48 H 9.807849 8.878727 4.639598 11.046369 10.213937 21 22 23 24 25 21 C 0.000000 22 C 6.937166 0.000000 23 C 5.124451 8.895831 0.000000 24 C 7.823501 2.545196 9.849464 0.000000 25 C 2.097995 7.725864 5.710424 7.944570 0.000000 26 C 8.875928 3.036609 11.154563 1.406973 9.068724 27 C 7.964715 3.786659 9.810866 1.406464 7.727181 28 C 9.900736 4.422827 12.261274 2.431890 9.876858 29 C 9.089846 4.971102 11.047629 2.432116 8.656120 30 C 10.004671 5.234983 12.220593 2.813104 9.695142 31 C 11.223664 6.643167 13.493549 4.244979 10.761133 32 H 4.988759 4.228144 4.855460 5.705233 6.083746 33 H 3.207798 3.877204 6.151043 4.659184 3.883484 34 H 2.656257 4.664660 5.118691 6.069856 4.152248 35 H 6.450333 4.888054 5.757584 4.935857 6.578028 36 H 6.207125 5.794872 4.349116 6.428273 6.649664 37 H 7.053425 4.630457 5.961327 5.385208 7.645656 38 H 3.705614 5.723550 5.158625 5.645205 3.174786 39 H 4.725278 7.342171 3.377251 7.482246 4.343363 40 H 5.098476 8.544141 2.165047 10.014389 6.399774 41 H 5.823984 9.489337 2.146608 9.898510 5.621762 42 H 1.080756 7.005841 5.207020 8.215624 3.156844 43 H 7.684404 1.079839 9.868442 2.952489 8.541118 44 H 3.142669 8.543821 6.312704 8.506352 1.081126 45 H 9.044484 2.739169 11.398101 2.167361 9.464774 46 H 7.355870 4.052177 8.908166 2.149809 7.011994 47 H 10.756820 5.081670 13.250631 3.414228 10.792918 48 H 9.401364 5.912173 11.199384 3.414594 8.738075 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158583 8.101229 7.540698 8.419296 33 H 5.748507 4.955014 6.845167 6.191559 7.043432 34 H 7.105787 6.517311 8.320324 7.822352 8.644705 35 H 6.274508 4.732318 7.219791 5.922368 7.075726 36 H 7.724092 6.403939 8.788610 7.649013 8.763133 37 H 6.545827 5.588517 7.650695 6.845990 7.788864 38 H 6.976211 5.284885 7.825315 6.356771 7.562081 39 H 8.873774 7.083552 9.761692 8.160683 9.451004 40 H 11.185452 10.275708 12.424304 11.608912 12.626333 41 H 11.282035 9.554936 12.219789 10.638449 11.933701 42 H 9.200145 8.519023 10.305994 9.700959 10.541350 43 H 2.926829 4.330350 4.266013 5.333066 5.313735 44 H 9.627674 8.138439 10.322387 8.943304 10.013871 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360239 3.261287 0.000000 34 H 10.004855 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280476 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103458 2.479984 4.867472 4.902671 1.773903 38 H 8.727063 4.050847 2.614621 3.474773 3.505338 39 H 10.601276 4.328446 4.554870 4.594173 3.571131 40 H 13.986249 4.506062 6.160590 4.657542 6.465946 41 H 13.081722 5.815112 6.625922 6.127892 5.585106 42 H 11.807045 4.952247 3.590985 2.557400 6.882579 43 H 6.651465 5.161605 4.726988 5.455466 5.940455 44 H 10.980862 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865254 5.949649 7.126983 6.738432 46 H 4.605449 5.591472 4.473826 6.014512 3.875175 47 H 2.681002 8.979099 7.730212 9.157833 8.238939 48 H 2.681835 8.067398 6.681156 8.342832 6.136907 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188713 4.731880 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546178 6.312417 4.801835 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383241 4.731129 43 H 6.825907 5.584485 6.724308 8.405204 9.385454 44 H 7.340230 8.396046 3.701842 4.740043 7.225436 45 H 8.033165 6.757036 7.503350 9.377402 11.222596 46 H 5.574973 4.975978 4.378419 6.068873 9.523824 47 H 9.773745 8.564593 8.853826 10.817862 13.325070 48 H 7.894794 7.258479 6.438866 8.133589 11.950421 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681641 0.000000 44 H 5.907864 4.172553 9.360542 0.000000 45 H 11.718152 9.246293 2.263645 10.106012 0.000000 46 H 8.539454 7.974131 4.802551 7.399607 4.301879 47 H 13.269395 11.114781 4.714020 11.244664 2.454478 48 H 10.582756 10.102216 6.354464 8.905790 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287533709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2619. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3505 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2619. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1649 1449. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 2 cycles NFock= 2 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 0.000000515 -0.000002232 -0.000001655 2 9 0.000000329 -0.000002016 -0.000000497 3 9 -0.000000085 0.000000387 -0.000000087 4 8 -0.000000217 0.000001068 0.000000430 5 7 -0.000000150 -0.000000808 0.000002050 6 7 0.000000090 -0.000000041 -0.000001014 7 7 -0.000000489 0.000000073 0.000002993 8 7 -0.000000492 -0.000000921 0.000003907 9 7 -0.000000365 0.000002512 -0.000000027 10 6 -0.000000027 -0.000000075 0.000000108 11 6 0.000000217 -0.000000312 -0.000001201 12 6 -0.000000022 -0.000001009 0.000000980 13 6 -0.000000057 0.000000032 -0.000000012 14 6 0.000000190 0.000000722 -0.000002110 15 6 0.000000259 -0.000000754 -0.000001240 16 6 0.000000212 -0.000000897 -0.000000297 17 6 -0.000000139 0.000001150 0.000000348 18 6 0.000000270 -0.000000655 -0.000001112 19 6 0.000000161 -0.000000841 -0.000000254 20 6 -0.000000189 0.000001294 0.000000212 21 6 -0.000000011 -0.000001843 0.000002914 22 6 0.000000429 -0.000001836 -0.000001427 23 6 -0.000000018 0.000000285 -0.000000032 24 6 0.000000080 0.000000026 -0.000000940 25 6 -0.000000412 -0.000000051 0.000003703 26 6 0.000000261 -0.000000507 -0.000001063 27 6 -0.000000077 0.000001234 -0.000000544 28 6 0.000000106 0.000000138 -0.000000868 29 6 -0.000000213 0.000001854 -0.000000268 30 6 -0.000000152 0.000001313 -0.000000445 31 6 -0.000000178 0.000002002 -0.000000256 32 1 0.000000378 -0.000001114 -0.000001555 33 1 -0.000000024 -0.000001106 0.000001046 34 1 0.000000182 -0.000001966 0.000000669 35 1 0.000000044 0.000001503 -0.000001823 36 1 0.000000163 0.000000990 -0.000002141 37 1 0.000000345 0.000000480 -0.000003024 38 1 -0.000000305 0.000001053 0.000001296 39 1 -0.000000332 0.000001919 0.000000477 40 1 0.000000278 -0.000001614 -0.000000503 41 1 -0.000000352 0.000002145 0.000000414 42 1 -0.000000050 -0.000002476 0.000002633 43 1 0.000000561 -0.000002496 -0.000001573 44 1 -0.000000718 0.000000707 0.000004495 45 1 0.000000377 -0.000001434 -0.000001362 46 1 -0.000000166 0.000001626 -0.000000379 47 1 0.000000167 -0.000000291 -0.000000983 48 1 -0.000000375 0.000002784 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004495 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000026 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 Trust test= 0.00D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00083 0.00240 0.00335 0.00452 0.00502 Eigenvalues --- 0.00736 0.00961 0.01296 0.01390 0.01472 Eigenvalues --- 0.01745 0.01785 0.01874 0.02000 0.02018 Eigenvalues --- 0.02081 0.02088 0.02110 0.02118 0.02129 Eigenvalues --- 0.02135 0.02146 0.02162 0.02175 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02256 0.02389 Eigenvalues --- 0.02445 0.02499 0.02894 0.03775 0.04266 Eigenvalues --- 0.04752 0.04908 0.05388 0.05505 0.05517 Eigenvalues --- 0.05620 0.05839 0.05868 0.06521 0.07209 Eigenvalues --- 0.08004 0.08255 0.08287 0.09418 0.12479 Eigenvalues --- 0.14253 0.15355 0.15362 0.15982 0.15996 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16010 Eigenvalues --- 0.16034 0.16078 0.16120 0.16212 0.17197 Eigenvalues --- 0.18091 0.18909 0.19689 0.20224 0.21963 Eigenvalues --- 0.22351 0.22709 0.23007 0.23914 0.23950 Eigenvalues --- 0.24058 0.24355 0.24860 0.24960 0.25007 Eigenvalues --- 0.25213 0.25412 0.25766 0.26036 0.26388 Eigenvalues --- 0.26836 0.27665 0.28498 0.29239 0.30668 Eigenvalues --- 0.31181 0.31647 0.32604 0.34262 0.34418 Eigenvalues --- 0.34544 0.34651 0.34706 0.34828 0.35101 Eigenvalues --- 0.35226 0.35434 0.35470 0.35499 0.35533 Eigenvalues --- 0.35619 0.35671 0.35728 0.35923 0.36085 Eigenvalues --- 0.36123 0.40803 0.41065 0.41308 0.41565 Eigenvalues --- 0.41961 0.42735 0.43938 0.44324 0.45013 Eigenvalues --- 0.45643 0.46139 0.46454 0.46854 0.47149 Eigenvalues --- 0.47187 0.47990 0.48436 0.49408 0.50473 Eigenvalues --- 0.51312 0.53031 0.53764 0.55042 0.59418 Eigenvalues --- 0.62117 0.63385 1.25587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-8.15753226D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.27014528D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 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D102 0.00918 -0.00000 0.00000 -0.00001 -0.00001 0.00917 D103 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D104 -3.13313 -0.00000 0.00000 -0.00001 -0.00001 -3.13314 D105 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D108 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D111 3.13459 0.00000 0.00000 0.00001 0.00001 3.13459 D112 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00438 D113 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D114 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.788131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788645 2.573314 2 9 0 -3.574814 -1.117931 1.751754 3 9 0 -7.052549 -1.122852 -1.405409 4 8 0 -0.882031 0.262066 -1.288564 5 7 0 -2.111500 2.063633 0.702107 6 7 0 1.548881 -1.025125 0.243729 7 7 0 -1.791311 2.766980 -0.420115 8 7 0 -3.438891 3.816353 0.722306 9 7 0 8.657587 1.019051 -1.649285 10 6 0 -1.570866 -0.221841 -0.151415 11 6 0 -0.894437 -1.581162 0.257368 12 6 0 -1.432237 0.809477 1.004712 13 6 0 -3.057711 -0.467871 -0.480330 14 6 0 -0.816475 -2.551469 -0.935768 15 6 0 0.477237 -1.408293 0.870459 16 6 0 -3.986465 -0.899732 0.471610 17 6 0 -3.548647 -0.270443 -1.777058 18 6 0 2.662381 -0.996692 1.066521 19 6 0 -5.327288 -1.127109 0.195718 20 6 0 -4.886923 -0.485072 -2.106416 21 6 0 -3.094680 2.706111 1.362944 22 6 0 2.421632 -1.379296 2.364914 23 6 0 -5.754505 -0.909974 -1.108745 24 6 0 3.956493 -0.572111 0.501938 25 6 0 -2.618354 3.803197 -0.360743 26 6 0 5.141205 -0.601600 1.260334 27 6 0 4.020740 -0.122751 -0.829261 28 6 0 6.349474 -0.193826 0.713213 29 6 0 5.224569 0.286939 -1.387296 30 6 0 6.400547 0.255134 -0.618697 31 6 0 7.645243 0.676358 -1.187530 32 1 0 -1.536838 -2.021101 1.024840 33 1 0 -0.372160 1.022275 1.156668 34 1 0 -1.858024 0.424816 1.930458 35 1 0 -0.164093 -2.148534 -1.711284 36 1 0 -1.808307 -2.720570 -1.361902 37 1 0 -0.415543 -3.514104 -0.607324 38 1 0 -1.063161 1.220986 -1.357149 39 1 0 -2.850963 0.053157 -2.539705 40 1 0 -6.007480 -1.459898 0.969960 41 1 0 -5.254769 -0.328853 -3.113860 42 1 0 -3.515329 2.339357 2.288460 43 1 0 3.110586 -1.440121 3.194187 44 1 0 -2.621733 4.570517 -1.122348 45 1 0 5.125881 -0.950314 2.287142 46 1 0 3.111290 -0.098669 -1.417218 47 1 0 7.255664 -0.222234 1.308173 48 1 0 5.261012 0.632599 -2.414628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461953 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670478 4.289407 6.325104 0.000000 5 N 5.155844 3.655872 6.245741 2.952966 0.000000 6 N 2.575544 5.341816 8.758642 3.148669 4.811332 7 N 6.018286 4.794835 6.616814 2.802783 1.362571 8 N 7.243392 5.042361 6.479309 4.818101 2.198729 9 N 9.386003 12.874991 15.857351 9.576401 11.072191 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853309 3.103578 6.395094 2.405733 3.868277 12 C 3.743450 2.977182 6.413305 2.421055 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921543 4.109287 6.414837 2.836325 5.065460 15 C 1.767461 4.156935 7.871387 3.049441 4.334070 16 C 5.265856 1.362291 3.601924 3.753066 3.514279 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275893 10.025279 4.437764 5.682281 19 C 6.567852 2.343609 2.353752 4.888069 4.558351 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043235 3.873629 6.163560 4.230800 1.347638 22 C 1.724666 6.033377 10.200059 5.191932 5.930259 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999106 7.653793 11.186613 5.226190 6.618742 25 C 7.161402 5.440126 6.709648 4.051578 2.100627 26 C 4.725931 8.745117 12.492619 6.597133 7.747051 27 C 4.998996 8.083592 11.133278 4.939252 6.688029 28 C 6.103597 10.021179 13.600216 7.517287 8.756958 29 C 6.319292 9.447562 12.357810 6.107448 7.831995 30 C 6.796328 10.344669 13.546348 7.313324 8.801711 31 C 8.224168 11.736632 14.809109 8.537930 10.034405 32 H 2.779187 2.344667 6.093934 3.315639 4.137564 33 H 3.344887 3.897640 7.469498 2.610948 2.077584 34 H 3.487529 2.315032 6.364462 3.367663 2.063690 35 H 4.397713 4.968681 6.971112 2.550513 5.230601 36 H 4.790284 3.922225 5.482396 3.124017 5.219258 37 H 3.804449 4.613879 7.099639 3.865379 5.975117 38 H 5.275191 4.630790 6.431848 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577986 2.616897 5.859721 5.259818 41 H 8.404969 5.207600 2.604084 4.775116 5.492334 42 H 5.949257 3.499205 6.176041 4.903519 2.136183 43 H 2.456762 6.846823 11.160030 6.239671 6.764387 44 H 8.094935 6.444166 7.219882 4.649402 3.142203 45 H 4.455565 8.718763 12.727092 7.095812 7.998493 46 H 4.930761 7.468953 10.215317 4.011644 6.036937 47 H 6.801285 10.876501 14.591079 8.555680 9.661069 48 H 7.141970 9.924460 12.478939 6.256379 8.131163 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665157 12.640179 0.000000 10 C 3.245648 3.008961 4.534305 10.411757 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435141 1.555464 13 C 4.696326 3.474429 4.466118 11.866996 1.542537 14 C 3.052187 5.431584 7.083462 10.149658 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754382 12.963486 2.585114 17 C 5.535153 3.762375 4.791740 12.274823 2.560604 18 C 1.384802 6.017531 7.778779 6.883409 4.472599 19 C 6.877093 5.295877 5.318003 14.268384 3.879525 20 C 6.872730 4.796068 5.347964 13.635436 3.858439 21 C 6.061140 2.209474 1.327229 12.248897 3.631556 22 C 2.320896 6.534285 8.002416 7.794421 4.859183 23 C 7.428452 5.449873 5.572521 14.550661 4.346590 24 C 2.463431 6.710959 8.602261 5.409236 5.576851 25 C 6.406553 1.327129 1.358841 11.685831 4.164370 26 C 3.757346 7.888664 9.665704 4.843276 6.869436 27 C 2.841773 6.503683 8.577296 4.845255 5.633415 28 C 4.894605 8.736314 10.577983 3.518502 7.967443 29 C 4.229945 7.503907 9.589720 3.519977 6.925619 30 C 5.091316 8.570609 10.549650 2.596134 7.999330 31 C 6.489158 9.695782 11.677546 1.164258 9.317562 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952237 2.746677 4.171377 9.455671 2.166980 34 H 4.068708 3.318942 3.932086 11.124106 2.198823 35 H 2.831679 5.336407 7.226793 9.373339 2.850324 36 H 4.089413 5.567806 7.052240 11.117657 2.786629 37 H 3.283028 6.432713 8.040159 10.195924 3.518752 38 H 3.798761 1.948932 4.087072 9.727233 1.947642 39 H 5.316844 3.602827 5.014781 11.583286 2.723637 40 H 7.603620 6.129836 5.873484 15.101981 4.740655 41 H 7.618914 5.369915 5.932649 14.054020 4.728495 42 H 6.414584 3.239055 2.154112 12.861917 4.036541 43 H 3.363978 7.402127 8.754221 7.763759 5.881603 44 H 7.111356 2.106057 2.153894 11.836960 5.001372 45 H 4.120202 8.306327 9.925984 5.643297 7.164054 46 H 2.461338 5.765557 7.925265 5.662558 4.851805 47 H 5.860464 9.683498 11.446700 3.500390 8.946398 48 H 4.857450 7.633408 9.780846 3.503116 7.247535 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475708 5.949104 4.304524 2.232198 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712639 6.203897 21 C 4.944096 2.547404 3.670584 6.173851 5.470782 22 C 3.934312 4.636074 6.240937 4.770097 2.452530 23 C 5.092841 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585695 7.083415 5.363402 3.597253 25 C 5.687291 3.497670 4.295271 6.630173 6.185319 26 C 6.196326 6.728048 8.382721 6.642199 4.749247 27 C 5.240867 5.828162 7.095444 5.413747 4.134982 28 C 7.389637 7.851536 9.486557 7.721945 5.998568 29 C 6.605827 7.092801 8.365912 6.689891 5.523443 30 C 7.573391 8.018433 9.486860 7.750029 6.330100 31 C 8.950433 9.339395 10.787150 9.059962 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211254 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425685 2.756678 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673667 4.984172 40 H 5.163885 5.107262 3.433453 5.636476 6.485686 41 H 5.652075 5.733253 3.432473 5.420568 7.063702 42 H 5.134675 2.885795 3.969400 6.449778 5.656517 43 H 4.968401 5.521932 7.245359 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384527 6.910167 8.652331 6.947117 4.881252 46 H 4.587795 5.228204 6.250651 4.655680 3.726501 47 H 8.329167 8.754207 10.470185 8.695978 6.895317 48 H 7.066105 7.518162 8.611253 7.018629 6.151547 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819930 4.350353 6.851450 4.586996 5.043039 22 C 6.699125 7.350491 1.374835 8.050762 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849328 1.474364 9.305396 9.220472 25 C 4.968107 4.412022 7.277511 5.652954 5.155874 26 C 9.166533 9.211348 2.517585 10.535603 10.578844 27 C 8.149313 7.629925 2.490562 9.457534 9.006047 28 C 10.362833 10.206866 3.789997 11.725425 11.588432 29 C 9.471371 8.799540 3.772762 10.763232 10.166386 30 C 10.507735 10.030179 4.287297 11.837060 11.409128 31 C 11.854680 11.249318 5.719157 13.170134 12.619369 32 H 2.750309 3.868179 4.322568 3.981730 4.836033 33 H 4.150496 4.513085 3.645928 5.486034 5.770866 34 H 2.900505 4.133675 4.816755 4.177750 5.128204 35 H 4.575484 3.871273 4.126972 5.598084 5.022784 36 H 3.379584 3.033852 5.371783 4.165156 3.876806 37 H 4.555274 4.658964 4.314248 5.519770 5.604957 38 H 4.048149 2.928877 4.967085 5.109572 4.253609 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743609 4.831211 7.126461 4.436119 5.401260 43 H 7.620537 8.392068 2.219117 8.960275 9.642026 44 H 5.858909 4.972193 7.981654 6.443622 5.626584 45 H 9.291586 9.603509 2.749709 10.661804 10.944225 46 H 7.388335 6.671862 2.678978 8.652679 8.037146 47 H 11.293551 11.236285 4.664379 12.664401 12.616296 48 H 9.807866 8.878742 4.639598 11.046383 10.213950 21 22 23 24 25 21 C 0.000000 22 C 6.937160 0.000000 23 C 5.124451 8.895830 0.000000 24 C 7.823498 2.545197 9.849464 0.000000 25 C 2.097995 7.725859 5.710424 7.944568 0.000000 26 C 8.875882 3.036609 11.154557 1.406974 9.068676 27 C 7.964762 3.786662 9.810875 1.406465 7.727235 28 C 9.900698 4.422827 12.261269 2.431890 9.876817 29 C 9.089891 4.971105 11.047636 2.432116 8.656172 30 C 10.004675 5.234985 12.220594 2.813104 9.695146 31 C 11.223670 6.643169 13.493551 4.244980 10.761140 32 H 4.988759 4.228143 4.855461 5.705234 6.083746 33 H 3.207798 3.877199 6.151043 4.659182 3.883484 34 H 2.656256 4.664657 5.118690 6.069855 4.152248 35 H 6.450333 4.888056 5.757586 4.935858 6.578029 36 H 6.207126 5.794874 4.349118 6.428274 6.649664 37 H 7.053425 4.630460 5.961328 5.385210 7.645657 38 H 3.705614 5.723548 5.158624 5.645204 3.174786 39 H 4.725277 7.342170 3.377251 7.482247 4.343361 40 H 5.098478 8.544139 2.165047 10.014389 6.399775 41 H 5.823983 9.489337 2.146608 9.898511 5.621759 42 H 1.080756 7.005835 5.207021 8.215621 3.156845 43 H 7.684401 1.079839 9.868441 2.952491 8.541116 44 H 3.142669 8.543816 6.312704 8.506350 1.081126 45 H 9.044402 2.739168 11.398091 2.167362 9.464689 46 H 7.355960 4.052179 8.908181 2.149809 7.012097 47 H 10.756757 5.081670 13.250622 3.414228 10.792849 48 H 9.401441 5.912176 11.199396 3.414594 8.738166 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831303 6.158579 8.101232 7.540695 8.419296 33 H 5.748470 4.955055 6.845138 6.191595 7.043436 34 H 7.105758 6.517342 8.320301 7.822379 8.644708 35 H 6.274529 4.732293 7.219808 5.922346 7.075724 36 H 7.724110 6.403918 8.788625 7.648994 8.763131 37 H 6.545860 5.588483 7.650720 6.845958 7.788862 38 H 6.976188 5.284917 7.825295 6.356800 7.562084 39 H 8.873768 7.083564 9.761686 8.160693 9.451005 40 H 11.185445 10.275717 12.424297 11.608920 12.626334 41 H 11.282032 9.554943 12.219786 10.638456 11.933703 42 H 9.200101 8.519067 10.305957 9.701001 10.541354 43 H 2.926828 4.330355 4.266014 5.333071 5.313738 44 H 9.627625 8.138496 10.322344 8.943359 10.013876 45 H 1.084515 3.408543 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360244 3.261287 0.000000 34 H 10.004859 2.627892 1.778622 0.000000 35 H 8.321062 3.063828 4.280476 4.770096 0.000000 36 H 10.046847 2.501897 4.734406 4.553632 1.775594 37 H 9.103454 2.479984 4.867472 4.902671 1.773903 38 H 8.727067 4.050847 2.614622 3.474774 3.505338 39 H 10.601278 4.328446 4.554869 4.594172 3.571133 40 H 13.986251 4.506062 6.160591 4.657542 6.465946 41 H 13.081724 5.815114 6.625921 6.127891 5.585108 42 H 11.807050 4.952247 3.590984 2.557399 6.882579 43 H 6.651469 5.161604 4.726986 5.455464 5.940456 44 H 10.980870 7.016896 4.779593 5.204777 7.178612 45 H 4.589836 6.865262 5.949583 7.126930 6.738469 46 H 4.605449 5.591465 4.473905 6.014569 3.875120 47 H 2.681002 8.979103 7.730165 9.157795 8.238965 48 H 2.681836 8.067393 6.681215 8.342878 6.136869 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188716 4.731882 2.441004 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546181 6.312420 4.801834 2.500773 4.303885 42 H 6.468534 7.228917 4.533690 5.383240 4.731131 43 H 6.825907 5.584485 6.724308 8.405205 9.385452 44 H 7.340231 8.396047 3.701842 4.740041 7.225437 45 H 8.033200 6.757095 7.503309 9.377390 11.222583 46 H 5.574931 4.975909 4.378485 6.068895 9.523840 47 H 9.773769 8.564634 8.853794 10.817851 13.325059 48 H 7.894761 7.258427 6.438915 8.133605 11.950435 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535917 7.681637 0.000000 44 H 5.907861 4.172553 9.360541 0.000000 45 H 11.718145 9.246213 2.263637 10.105925 0.000000 46 H 8.539468 7.974214 4.802557 7.399715 4.301879 47 H 13.269388 11.114720 4.714018 11.244592 2.454477 48 H 10.582767 10.102287 6.354471 8.905888 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480097 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286425619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2415 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2262 2133. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.40D-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 0.000000522 -0.000002227 -0.000001522 2 9 0.000000341 -0.000002021 -0.000000491 3 9 -0.000000030 0.000000391 -0.000000081 4 8 -0.000000197 0.000001012 0.000000398 5 7 -0.000000256 -0.000000909 0.000002274 6 7 0.000000175 -0.000000067 -0.000001020 7 7 -0.000000299 0.000000214 0.000002590 8 7 -0.000000304 -0.000001229 0.000003955 9 7 -0.000000313 0.000002531 -0.000000054 10 6 0.000000037 -0.000000071 0.000000054 11 6 0.000000231 -0.000000399 -0.000001256 12 6 0.000000042 -0.000001171 0.000000963 13 6 0.000000038 0.000000074 0.000000095 14 6 0.000000173 0.000000744 -0.000002100 15 6 0.000000298 -0.000000661 -0.000001289 16 6 0.000000152 -0.000000930 -0.000000157 17 6 -0.000000262 0.000001157 0.000000154 18 6 0.000000282 -0.000000617 -0.000001118 19 6 0.000000065 -0.000000832 -0.000000371 20 6 -0.000000223 0.000001275 0.000000251 21 6 -0.000000302 -0.000001443 0.000002902 22 6 0.000000429 -0.000001837 -0.000001485 23 6 0.000000019 0.000000289 -0.000000002 24 6 0.000000181 0.000000008 -0.000000867 25 6 -0.000000577 0.000000018 0.000003876 26 6 0.000000113 -0.000000526 -0.000001111 27 6 -0.000000139 0.000001191 -0.000000412 28 6 0.000000049 0.000000071 -0.000000787 29 6 -0.000000257 0.000001896 -0.000000329 30 6 -0.000000075 0.000001330 -0.000000460 31 6 -0.000000208 0.000001998 -0.000000240 32 1 0.000000335 -0.000001137 -0.000001533 33 1 0.000000037 -0.000001070 0.000001050 34 1 0.000000152 -0.000001987 0.000000712 35 1 0.000000051 0.000001509 -0.000001826 36 1 0.000000148 0.000000990 -0.000002145 37 1 0.000000346 0.000000489 -0.000003015 38 1 -0.000000321 0.000001106 0.000001336 39 1 -0.000000310 0.000001919 0.000000466 40 1 0.000000306 -0.000001609 -0.000000499 41 1 -0.000000335 0.000002141 0.000000431 42 1 0.000000004 -0.000002486 0.000002558 43 1 0.000000548 -0.000002489 -0.000001605 44 1 -0.000000694 0.000000654 0.000004508 45 1 0.000000374 -0.000001450 -0.000001424 46 1 -0.000000169 0.000001657 -0.000000389 47 1 0.000000202 -0.000000310 -0.000000987 48 1 -0.000000373 0.000002814 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004508 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000032 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= 2.59D-11 DEPred=-8.79D-12 R=-2.95D+00 Trust test=-2.95D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00091 0.00240 0.00322 0.00465 0.00500 Eigenvalues --- 0.00732 0.00961 0.01297 0.01389 0.01473 Eigenvalues --- 0.01746 0.01785 0.01872 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02110 0.02118 0.02129 Eigenvalues --- 0.02135 0.02147 0.02162 0.02175 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02256 0.02390 Eigenvalues --- 0.02445 0.02503 0.02894 0.03775 0.04237 Eigenvalues --- 0.04756 0.04899 0.05389 0.05507 0.05517 Eigenvalues --- 0.05620 0.05837 0.05870 0.06518 0.07210 Eigenvalues --- 0.08013 0.08255 0.08270 0.09418 0.12464 Eigenvalues --- 0.14254 0.15310 0.15369 0.15983 0.15993 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16024 0.16079 0.16117 0.16198 0.17197 Eigenvalues --- 0.18089 0.18891 0.19723 0.20323 0.21961 Eigenvalues --- 0.22351 0.22709 0.22971 0.23916 0.23946 Eigenvalues --- 0.24064 0.24354 0.24843 0.24950 0.25004 Eigenvalues --- 0.25215 0.25415 0.25764 0.26034 0.26384 Eigenvalues --- 0.26819 0.27687 0.28495 0.29249 0.30662 Eigenvalues --- 0.31179 0.31656 0.32695 0.34298 0.34421 Eigenvalues --- 0.34544 0.34653 0.34710 0.34830 0.35107 Eigenvalues --- 0.35219 0.35434 0.35474 0.35485 0.35534 Eigenvalues --- 0.35619 0.35671 0.35729 0.35919 0.36071 Eigenvalues --- 0.36125 0.40786 0.41028 0.41365 0.41549 Eigenvalues --- 0.41969 0.42745 0.43952 0.44273 0.44996 Eigenvalues --- 0.45630 0.46141 0.46426 0.46848 0.47157 Eigenvalues --- 0.47172 0.48025 0.48444 0.49396 0.50624 Eigenvalues --- 0.51299 0.53021 0.53662 0.55044 0.59422 Eigenvalues --- 0.62148 0.63136 1.25502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.46874206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41390 0.58610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 -0.00000 0.00000 2.57436 R4 2.54815 -0.00000 -0.00000 0.00000 0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 -0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 -0.00000 0.00000 2.75529 R9 2.54667 0.00000 0.00000 -0.00000 0.00000 2.54667 R10 2.45521 0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 -0.00000 0.00000 -0.00000 2.61690 R12 2.50791 0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 -0.00000 -0.00000 0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 -0.00000 0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 0.00000 0.00000 -0.00000 0.00000 2.97139 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 2.90990 -0.00000 -0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 -0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 -0.00000 -0.00000 0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R32 2.59806 -0.00000 -0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 -0.00000 -0.00000 -0.00000 2.78614 R34 2.62617 -0.00000 -0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 -0.00000 -0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 -0.00000 -0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 -0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 -0.00000 -0.00000 0.00000 -0.00000 2.04303 R43 2.62225 -0.00000 0.00000 -0.00000 0.00000 2.62225 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 -0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 -0.00000 -0.00000 0.00000 -0.00000 1.87702 A3 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 -0.00000 -0.00000 0.00000 0.00000 1.90627 A5 2.27600 0.00000 0.00000 -0.00000 0.00000 2.27600 A6 1.96348 -0.00000 -0.00000 0.00000 -0.00000 1.96348 A7 1.79236 -0.00000 -0.00000 0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 -0.00000 0.00000 1.79263 A9 1.87044 -0.00000 0.00000 0.00000 0.00000 1.87044 A10 1.90416 -0.00000 -0.00000 0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 -0.00000 0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 -0.00000 -0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 -0.00000 0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 -0.00000 -0.00000 0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 -0.00000 0.00000 -0.00000 0.00000 1.86957 A21 1.95469 -0.00000 -0.00000 0.00000 -0.00000 1.95469 A22 1.88973 0.00000 -0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A25 1.94201 0.00000 0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 -0.00000 0.00000 -0.00000 0.00000 1.90720 A27 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 -0.00000 0.00000 0.00000 2.10926 A29 2.02754 -0.00000 -0.00000 0.00000 -0.00000 2.02754 A30 1.92673 -0.00000 -0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 -0.00000 -0.00000 0.00000 -0.00000 1.91837 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89607 0.00000 -0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 0.00000 0.00000 -0.00000 0.00000 1.88996 A36 1.97861 0.00000 0.00000 -0.00000 0.00000 1.97861 A37 2.10678 -0.00000 0.00000 -0.00000 0.00000 2.10678 A38 2.19722 0.00000 -0.00000 0.00000 -0.00000 2.19722 A39 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A40 2.04043 0.00000 -0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 -0.00000 -0.00000 0.00000 -0.00000 2.16160 A42 2.13325 -0.00000 -0.00000 -0.00000 -0.00000 2.13325 A43 2.05812 0.00000 -0.00000 0.00000 -0.00000 2.05812 A44 2.09180 0.00000 0.00000 -0.00000 0.00000 2.09180 A45 1.99830 0.00000 0.00000 -0.00000 0.00000 1.99830 A46 2.07621 0.00000 0.00000 -0.00000 0.00000 2.07621 A47 2.20867 -0.00000 -0.00000 0.00000 -0.00000 2.20867 A48 2.04661 0.00000 0.00000 -0.00000 -0.00000 2.04661 A49 2.11190 -0.00000 -0.00000 -0.00000 -0.00000 2.11190 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06786 0.00000 0.00000 -0.00000 0.00000 2.06786 A52 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 -0.00000 0.00000 -0.00000 -0.00000 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3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 -0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 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=-1.091121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788636 2.573320 2 9 0 -3.574814 -1.117924 1.751758 3 9 0 -7.052548 -1.122859 -1.405407 4 8 0 -0.882031 0.262062 -1.288566 5 7 0 -2.111501 2.063635 0.702098 6 7 0 1.548881 -1.025124 0.243732 7 7 0 -1.791312 2.766979 -0.420126 8 7 0 -3.438893 3.816356 0.722290 9 7 0 8.657586 1.019056 -1.649283 10 6 0 -1.570866 -0.221841 -0.151415 11 6 0 -0.894436 -1.581161 0.257373 12 6 0 -1.432238 0.809481 1.004709 13 6 0 -3.057710 -0.467873 -0.480329 14 6 0 -0.816474 -2.551472 -0.935759 15 6 0 0.477238 -1.408289 0.870464 16 6 0 -3.986465 -0.899730 0.471613 17 6 0 -3.548646 -0.270451 -1.777058 18 6 0 2.662381 -0.996690 1.066524 19 6 0 -5.327288 -1.127109 0.195720 20 6 0 -4.886923 -0.485082 -2.106416 21 6 0 -3.094682 2.706116 1.362933 22 6 0 2.421632 -1.379289 2.364918 23 6 0 -5.754505 -0.909980 -1.108743 24 6 0 3.956494 -0.572111 0.501940 25 6 0 -2.618355 3.803196 -0.360758 26 6 0 5.141214 -0.601643 1.260320 27 6 0 4.020732 -0.122709 -0.829245 28 6 0 6.349482 -0.193868 0.713200 29 6 0 5.224561 0.286983 -1.387281 30 6 0 6.400547 0.255136 -0.618695 31 6 0 7.645242 0.676361 -1.187528 32 1 0 -1.536838 -2.021097 1.024847 33 1 0 -0.372161 1.022280 1.156664 34 1 0 -1.858024 0.424824 1.930456 35 1 0 -0.164093 -2.148540 -1.711276 36 1 0 -1.808307 -2.720575 -1.361893 37 1 0 -0.415542 -3.514105 -0.607312 38 1 0 -1.063161 1.220981 -1.357154 39 1 0 -2.850962 0.053146 -2.539707 40 1 0 -6.007480 -1.459895 0.969964 41 1 0 -5.254768 -0.328868 -3.113861 42 1 0 -3.515331 2.339365 2.288450 43 1 0 3.110587 -1.440108 3.194191 44 1 0 -2.621734 4.570512 -1.122367 45 1 0 5.125896 -0.950396 2.287116 46 1 0 3.111275 -0.098594 -1.417192 47 1 0 7.255679 -0.222310 1.308148 48 1 0 5.260997 0.632676 -2.414601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670478 4.289407 6.325105 0.000000 5 N 5.155845 3.655871 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148669 4.811333 7 N 6.018287 4.794834 6.616814 2.802782 1.362571 8 N 7.243393 5.042360 6.479309 4.818100 2.198728 9 N 9.386002 12.874990 15.857351 9.576400 11.072189 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395093 2.405733 3.868277 12 C 3.743451 2.977181 6.413306 2.421054 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921543 4.109287 6.414836 2.836325 5.065459 15 C 1.767462 4.156935 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043237 3.873628 6.163560 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191933 5.930261 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186613 5.226191 6.618744 25 C 7.161403 5.440125 6.709648 4.051577 2.100627 26 C 4.725931 8.745124 12.492622 6.597142 7.747076 27 C 4.998996 8.083585 11.133275 4.939242 6.688004 28 C 6.103597 10.021184 13.600218 7.517294 8.756978 29 C 6.319292 9.447556 12.357807 6.107440 7.831972 30 C 6.796327 10.344668 13.546348 7.313324 8.801711 31 C 8.224167 11.736632 14.809109 8.537929 10.034403 32 H 2.779188 2.344667 6.093933 3.315639 4.137564 33 H 3.344889 3.897640 7.469498 2.610948 2.077584 34 H 3.487530 2.315032 6.364462 3.367663 2.063690 35 H 4.397713 4.968681 6.971111 2.550513 5.230601 36 H 4.790284 3.922226 5.482395 3.124018 5.219258 37 H 3.804449 4.613880 7.099638 3.865379 5.975116 38 H 5.275191 4.630789 6.431849 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949259 3.499204 6.176041 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239671 6.764388 44 H 8.094936 6.444165 7.219883 4.649401 3.142203 45 H 4.455564 8.718774 12.727096 7.095825 7.998536 46 H 4.930760 7.468940 10.215311 4.011622 6.036888 47 H 6.801284 10.876511 14.591084 8.555691 9.661102 48 H 7.141970 9.924450 12.478933 6.256365 8.131124 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967556 2.262925 0.000000 9 N 7.635172 10.665154 12.640176 0.000000 10 C 3.245648 3.008961 4.534305 10.411756 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582169 2.447629 3.625978 10.435139 1.555464 13 C 4.696326 3.474429 4.466117 11.866995 1.542537 14 C 3.052187 5.431584 7.083462 10.149660 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754381 12.963485 2.585114 17 C 5.535152 3.762376 4.791740 12.274822 2.560604 18 C 1.384802 6.017534 7.778782 6.883409 4.472600 19 C 6.877093 5.295877 5.318003 14.268383 3.879525 20 C 6.872730 4.796069 5.347965 13.635436 3.858439 21 C 6.061141 2.209474 1.327229 12.248894 3.631556 22 C 2.320896 6.534287 8.002419 7.794420 4.859184 23 C 7.428452 5.449874 5.572521 14.550661 4.346590 24 C 2.463430 6.710961 8.602264 5.409236 5.576851 25 C 6.406554 1.327129 1.358841 11.685828 4.164370 26 C 3.757345 7.888689 9.665734 4.843277 6.869444 27 C 2.841774 6.503655 8.577267 4.845255 5.633406 28 C 4.894604 8.736336 10.578008 3.518502 7.967450 29 C 4.229946 7.503881 9.589692 3.519977 6.925611 30 C 5.091316 8.570608 10.549649 2.596134 7.999330 31 C 6.489158 9.695780 11.677544 1.164258 9.317562 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952238 2.746676 4.171377 9.455669 2.166980 34 H 4.068708 3.318942 3.932086 11.124104 2.198823 35 H 2.831678 5.336406 7.226793 9.373341 2.850324 36 H 4.089413 5.567806 7.052240 11.117659 2.786629 37 H 3.283027 6.432713 8.040158 10.195926 3.518752 38 H 3.798761 1.948931 4.087072 9.727231 1.947641 39 H 5.316843 3.602828 5.014782 11.583286 2.723637 40 H 7.603620 6.129836 5.873483 15.101980 4.740655 41 H 7.618914 5.369916 5.932649 14.054020 4.728495 42 H 6.414585 3.239055 2.154112 12.861915 4.036541 43 H 3.363978 7.402127 8.754222 7.763757 5.881604 44 H 7.111357 2.106057 2.153894 11.836956 5.001372 45 H 4.120199 8.306371 9.926037 5.643298 7.164067 46 H 2.461342 5.765502 7.925208 5.662558 4.851787 47 H 5.860463 9.683533 11.446742 3.500390 8.946408 48 H 4.857452 7.633363 9.780797 3.503115 7.247522 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767476 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670584 6.173851 5.470782 22 C 3.934312 4.636076 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206588 6.557453 24 C 4.960798 5.585696 7.083416 5.363401 3.597253 25 C 5.687291 3.497670 4.295271 6.630173 6.185319 26 C 6.196324 6.728066 8.382727 6.642186 4.749246 27 C 5.240869 5.828143 7.095437 5.413760 4.134983 28 C 7.389635 7.851551 9.486562 7.721935 5.998567 29 C 6.605829 7.092784 8.365906 6.689903 5.523444 30 C 7.573392 8.018432 9.486860 7.750030 6.330100 31 C 8.950433 9.339394 10.787150 9.059964 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134675 2.885795 3.969400 6.449777 5.656518 43 H 4.968401 5.521933 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384522 6.910199 8.652340 6.947095 4.881249 46 H 4.587799 5.228166 6.250637 4.655706 3.726503 47 H 8.329164 8.754231 10.470193 8.695963 6.895315 48 H 7.066108 7.518134 8.611243 7.018649 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819929 4.350354 6.851452 4.586996 5.043040 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849329 1.474364 9.305396 9.220472 25 C 4.968106 4.412023 7.277514 5.652954 5.155874 26 C 9.166539 9.211353 2.517584 10.535607 10.578848 27 C 8.149307 7.629920 2.490562 9.457529 9.006042 28 C 10.362837 10.206870 3.789996 11.725429 11.588435 29 C 9.471365 8.799535 3.772762 10.763227 10.166382 30 C 10.507735 10.030179 4.287297 11.837060 11.409128 31 C 11.854679 11.249318 5.719157 13.170134 12.619369 32 H 2.750309 3.868178 4.322567 3.981730 4.836033 33 H 4.150495 4.513085 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128205 35 H 4.575484 3.871272 4.126970 5.598084 5.022783 36 H 3.379584 3.033851 5.371782 4.165156 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928878 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743608 4.831211 7.126464 4.436118 5.401259 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858909 4.972194 7.981657 6.443622 5.626586 45 H 9.291595 9.603516 2.749708 10.661811 10.944230 46 H 7.388323 6.671851 2.678978 8.652669 8.037137 47 H 11.293559 11.236292 4.664379 12.664407 12.616301 48 H 9.807857 8.878734 4.639598 11.046375 10.213943 21 22 23 24 25 21 C 0.000000 22 C 6.937163 0.000000 23 C 5.124451 8.895830 0.000000 24 C 7.823500 2.545196 9.849464 0.000000 25 C 2.097995 7.725861 5.710424 7.944570 0.000000 26 C 8.875909 3.036609 11.154560 1.406974 9.068705 27 C 7.964736 3.786660 9.810870 1.406464 7.727205 28 C 9.900721 4.422827 12.261272 2.431890 9.876842 29 C 9.089866 4.971103 11.047632 2.432116 8.656144 30 C 10.004674 5.234984 12.220594 2.813104 9.695145 31 C 11.223668 6.643168 13.493551 4.244979 10.761137 32 H 4.988759 4.228143 4.855461 5.705233 6.083746 33 H 3.207798 3.877202 6.151043 4.659184 3.883484 34 H 2.656256 4.664659 5.118690 6.069856 4.152248 35 H 6.450333 4.888055 5.757585 4.935857 6.578028 36 H 6.207125 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630459 5.961327 5.385208 7.645657 38 H 3.705614 5.723549 5.158625 5.645205 3.174786 39 H 4.725277 7.342171 3.377251 7.482247 4.343363 40 H 5.098477 8.544140 2.165047 10.014389 6.399775 41 H 5.823983 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005838 5.207020 8.215624 3.156845 43 H 7.684403 1.079839 9.868441 2.952490 8.541117 44 H 3.142669 8.543818 6.312705 8.506352 1.081126 45 H 9.044450 2.739168 11.398097 2.167362 9.464739 46 H 7.355909 4.052178 8.908173 2.149809 7.012038 47 H 10.756795 5.081670 13.250627 3.414228 10.792890 48 H 9.401398 5.912174 11.199390 3.414594 8.738115 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831301 6.158581 8.101230 7.540697 8.419296 33 H 5.748493 4.955033 6.845156 6.191576 7.043435 34 H 7.105776 6.517325 8.320315 7.822364 8.644707 35 H 6.274516 4.732307 7.219798 5.922358 7.075725 36 H 7.724099 6.403930 8.788616 7.649005 8.763132 37 H 6.545840 5.588502 7.650704 6.845976 7.788863 38 H 6.976202 5.284899 7.825307 6.356784 7.562083 39 H 8.873772 7.083558 9.761690 8.160689 9.451005 40 H 11.185449 10.275712 12.424301 11.608916 12.626333 41 H 11.282034 9.554940 12.219788 10.638453 11.933703 42 H 9.200127 8.519042 10.305980 9.700978 10.541353 43 H 2.926828 4.330352 4.266013 5.333068 5.313736 44 H 9.627655 8.138464 10.322371 8.943329 10.013875 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360242 3.261287 0.000000 34 H 10.004857 2.627892 1.778622 0.000000 35 H 8.321063 3.063828 4.280476 4.770096 0.000000 36 H 10.046849 2.501897 4.734407 4.553632 1.775594 37 H 9.103456 2.479984 4.867472 4.902671 1.773903 38 H 8.727065 4.050847 2.614621 3.474773 3.505338 39 H 10.601278 4.328446 4.554869 4.594173 3.571132 40 H 13.986250 4.506062 6.160590 4.657541 6.465946 41 H 13.081724 5.815113 6.625921 6.127891 5.585107 42 H 11.807049 4.952247 3.590984 2.557400 6.882579 43 H 6.651466 5.161605 4.726987 5.455465 5.940456 44 H 10.980868 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865257 5.949622 7.126961 6.738447 46 H 4.605449 5.591469 4.473860 6.014537 3.875151 47 H 2.681002 8.979101 7.730193 9.157818 8.238950 48 H 2.681836 8.067396 6.681182 8.342852 6.136891 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188715 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546179 6.312419 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383240 4.731130 43 H 6.825907 5.584485 6.724307 8.405205 9.385453 44 H 7.340231 8.396047 3.701842 4.740042 7.225437 45 H 8.033179 6.757060 7.503333 9.377397 11.222590 46 H 5.574956 4.975949 4.378447 6.068883 9.523831 47 H 9.773755 8.564610 8.853813 10.817858 13.325065 48 H 7.894780 7.258457 6.438887 8.133597 11.950427 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535917 7.681639 0.000000 44 H 5.907863 4.172553 9.360541 0.000000 45 H 11.718149 9.246260 2.263641 10.105976 0.000000 46 H 8.539461 7.974167 4.802553 7.399653 4.301879 47 H 13.269393 11.114757 4.714019 11.244635 2.454478 48 H 10.582761 10.102247 6.354467 8.905833 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286863177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2438. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1649 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2438. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1352 328. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 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 0.000000516 -0.000002230 -0.000001593 2 9 0.000000338 -0.000002022 -0.000000467 3 9 -0.000000025 0.000000396 -0.000000073 4 8 -0.000000182 0.000001009 0.000000413 5 7 -0.000000207 -0.000000984 0.000002312 6 7 0.000000108 -0.000000048 -0.000001030 7 7 -0.000000313 0.000000208 0.000002623 8 7 -0.000000269 -0.000001209 0.000003893 9 7 -0.000000288 0.000002536 -0.000000063 10 6 0.000000015 -0.000000075 0.000000048 11 6 0.000000217 -0.000000364 -0.000001232 12 6 0.000000042 -0.000001152 0.000000973 13 6 0.000000003 0.000000061 0.000000043 14 6 0.000000191 0.000000734 -0.000002114 15 6 0.000000316 -0.000000712 -0.000001259 16 6 0.000000116 -0.000000928 -0.000000236 17 6 -0.000000220 0.000001156 0.000000226 18 6 0.000000180 -0.000000650 -0.000001140 19 6 0.000000141 -0.000000831 -0.000000305 20 6 -0.000000210 0.000001281 0.000000248 21 6 -0.000000294 -0.000001424 0.000002856 22 6 0.000000431 -0.000001854 -0.000001402 23 6 -0.000000027 0.000000283 -0.000000038 24 6 0.000000111 0.000000024 -0.000000918 25 6 -0.000000651 0.000000072 0.000003916 26 6 0.000000320 -0.000000496 -0.000001046 27 6 -0.000000050 0.000001253 -0.000000600 28 6 0.000000129 0.000000201 -0.000001042 29 6 -0.000000025 0.000001861 -0.000000187 30 6 -0.000000049 0.000001349 -0.000000503 31 6 -0.000000546 0.000001881 -0.000000086 32 1 0.000000354 -0.000001122 -0.000001538 33 1 0.000000031 -0.000001080 0.000001048 34 1 0.000000158 -0.000001971 0.000000702 35 1 0.000000044 0.000001505 -0.000001821 36 1 0.000000155 0.000000992 -0.000002139 37 1 0.000000343 0.000000489 -0.000003018 38 1 -0.000000331 0.000001096 0.000001315 39 1 -0.000000312 0.000001925 0.000000474 40 1 0.000000290 -0.000001611 -0.000000506 41 1 -0.000000342 0.000002144 0.000000423 42 1 0.000000002 -0.000002500 0.000002582 43 1 0.000000558 -0.000002497 -0.000001577 44 1 -0.000000684 0.000000647 0.000004508 45 1 0.000000365 -0.000001433 -0.000001363 46 1 -0.000000185 0.000001620 -0.000000379 47 1 0.000000132 -0.000000294 -0.000000982 48 1 -0.000000399 0.000002764 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004508 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000038 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= -1.46D-11 DEPred=-1.09D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00084 0.00239 0.00338 0.00435 0.00501 Eigenvalues --- 0.00740 0.00960 0.01298 0.01392 0.01472 Eigenvalues --- 0.01746 0.01789 0.01876 0.02000 0.02018 Eigenvalues --- 0.02081 0.02088 0.02111 0.02118 0.02129 Eigenvalues --- 0.02136 0.02146 0.02162 0.02176 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02257 0.02390 Eigenvalues --- 0.02445 0.02497 0.02894 0.03776 0.04281 Eigenvalues --- 0.04762 0.04911 0.05394 0.05504 0.05517 Eigenvalues --- 0.05620 0.05832 0.05869 0.06522 0.07211 Eigenvalues --- 0.08000 0.08255 0.08307 0.09417 0.12504 Eigenvalues --- 0.14251 0.15352 0.15379 0.15984 0.15995 Eigenvalues --- 0.16002 0.16005 0.16006 0.16007 0.16011 Eigenvalues --- 0.16025 0.16079 0.16116 0.16207 0.17197 Eigenvalues --- 0.18096 0.18926 0.19686 0.20184 0.21965 Eigenvalues --- 0.22350 0.22706 0.23047 0.23909 0.23967 Eigenvalues --- 0.24059 0.24360 0.24858 0.24957 0.25006 Eigenvalues --- 0.25214 0.25412 0.25765 0.26033 0.26386 Eigenvalues --- 0.26829 0.27672 0.28509 0.29252 0.30681 Eigenvalues --- 0.31176 0.31653 0.32609 0.34283 0.34418 Eigenvalues --- 0.34544 0.34651 0.34714 0.34828 0.35099 Eigenvalues --- 0.35223 0.35434 0.35464 0.35504 0.35534 Eigenvalues --- 0.35619 0.35671 0.35728 0.35923 0.36076 Eigenvalues --- 0.36115 0.40701 0.41110 0.41277 0.41615 Eigenvalues --- 0.41987 0.42752 0.43941 0.44283 0.45026 Eigenvalues --- 0.45622 0.46152 0.46489 0.46842 0.47153 Eigenvalues --- 0.47169 0.48062 0.48566 0.49427 0.50741 Eigenvalues --- 0.51302 0.53035 0.53753 0.55036 0.59387 Eigenvalues --- 0.62119 0.63373 1.25542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.66873840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.52106 0.47894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 -0.00000 0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 -0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 -0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 -0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 -0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 -0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 -0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 -0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 -0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 -0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 -0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 -0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 -0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 -0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R28 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 -0.00000 -0.00000 0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 -0.00000 0.00000 0.00000 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3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D119 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D121 0.00105 0.00000 -0.00000 0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.197839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788636 2.573318 2 9 0 -3.574814 -1.117928 1.751756 3 9 0 -7.052548 -1.122857 -1.405409 4 8 0 -0.882031 0.262066 -1.288565 5 7 0 -2.111502 2.063634 0.702103 6 7 0 1.548882 -1.025124 0.243730 7 7 0 -1.791314 2.766981 -0.420120 8 7 0 -3.438896 3.816353 0.722300 9 7 0 8.657589 1.019048 -1.649284 10 6 0 -1.570867 -0.221840 -0.151415 11 6 0 -0.894436 -1.581160 0.257370 12 6 0 -1.432238 0.809480 1.004711 13 6 0 -3.057711 -0.467871 -0.480330 14 6 0 -0.816473 -2.551469 -0.935764 15 6 0 0.477238 -1.408289 0.870462 16 6 0 -3.986465 -0.899732 0.471611 17 6 0 -3.548647 -0.270447 -1.777058 18 6 0 2.662381 -0.996689 1.066522 19 6 0 -5.327288 -1.127110 0.195719 20 6 0 -4.886923 -0.485077 -2.106416 21 6 0 -3.094684 2.706112 1.362940 22 6 0 2.421632 -1.379289 2.364916 23 6 0 -5.754505 -0.909978 -1.108745 24 6 0 3.956494 -0.572111 0.501939 25 6 0 -2.618358 3.803197 -0.360749 26 6 0 5.141210 -0.601622 1.260327 27 6 0 4.020738 -0.122731 -0.829254 28 6 0 6.349479 -0.193849 0.713206 29 6 0 5.224567 0.286959 -1.387289 30 6 0 6.400548 0.255133 -0.618696 31 6 0 7.645245 0.676355 -1.187530 32 1 0 -1.536838 -2.021098 1.024843 33 1 0 -0.372162 1.022279 1.156666 34 1 0 -1.858024 0.424820 1.930457 35 1 0 -0.164092 -2.148535 -1.711280 36 1 0 -1.808306 -2.720571 -1.361898 37 1 0 -0.415541 -3.514103 -0.607319 38 1 0 -1.063162 1.220985 -1.357151 39 1 0 -2.850963 0.053152 -2.539706 40 1 0 -6.007480 -1.459898 0.969962 41 1 0 -5.254768 -0.328861 -3.113861 42 1 0 -3.515333 2.339359 2.288456 43 1 0 3.110586 -1.440110 3.194190 44 1 0 -2.621737 4.570515 -1.122355 45 1 0 5.125889 -0.950355 2.287129 46 1 0 3.111284 -0.098632 -1.417206 47 1 0 7.255672 -0.222274 1.308160 48 1 0 5.261007 0.632634 -2.414615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461952 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670477 4.289407 6.325105 0.000000 5 N 5.155843 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148670 4.811335 7 N 6.018284 4.794834 6.616814 2.802783 1.362571 8 N 7.243390 5.042359 6.479308 4.818101 2.198728 9 N 9.386002 12.874991 15.857353 9.576402 11.072195 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395093 2.405733 3.868277 12 C 3.743448 2.977181 6.413305 2.421054 1.458037 13 C 5.063443 2.381633 4.152530 2.433030 2.949911 14 C 3.921544 4.109287 6.414836 2.836325 5.065460 15 C 1.767462 4.156935 7.871387 3.049441 4.334071 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043233 3.873628 6.163559 4.230800 1.347638 22 C 1.724666 6.033377 10.200059 5.191932 5.930259 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226192 6.618746 25 C 7.161400 5.440124 6.709647 4.051578 2.100627 26 C 4.725931 8.745121 12.492621 6.597139 7.747066 27 C 4.998996 8.083590 11.133278 4.939249 6.688020 28 C 6.103597 10.021182 13.600217 7.517292 8.756972 29 C 6.319292 9.447561 12.357810 6.107446 7.831988 30 C 6.796327 10.344669 13.546349 7.313326 8.801715 31 C 8.224167 11.736633 14.809110 8.537931 10.034409 32 H 2.779188 2.344667 6.093933 3.315639 4.137564 33 H 3.344886 3.897640 7.469498 2.610948 2.077584 34 H 3.487526 2.315032 6.364463 3.367663 2.063690 35 H 4.397714 4.968681 6.971112 2.550514 5.230602 36 H 4.790285 3.922226 5.482395 3.124018 5.219258 37 H 3.804451 4.613880 7.099638 3.865379 5.975117 38 H 5.275190 4.630789 6.431848 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342156 3.885636 40 H 6.961868 2.577986 2.616897 5.859721 5.259817 41 H 8.404968 5.207600 2.604084 4.775116 5.492334 42 H 5.949255 3.499203 6.176040 4.903519 2.136183 43 H 2.456763 6.846823 11.160030 6.239670 6.764387 44 H 8.094934 6.444165 7.219882 4.649402 3.142203 45 H 4.455564 8.718769 12.727094 7.095819 7.998516 46 H 4.930761 7.468948 10.215315 4.011635 6.036917 47 H 6.801284 10.876507 14.591082 8.555687 9.661089 48 H 7.141970 9.924456 12.478938 6.256374 8.131149 6 7 8 9 10 6 N 0.000000 7 N 5.096829 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635172 10.665162 12.640185 0.000000 10 C 3.245649 3.008962 4.534305 10.411758 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582170 2.447629 3.625978 10.435143 1.555464 13 C 4.696327 3.474429 4.466117 11.866997 1.542537 14 C 3.052186 5.431584 7.083462 10.149658 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365621 4.754380 12.963487 2.585114 17 C 5.535153 3.762376 4.791740 12.274824 2.560604 18 C 1.384802 6.017534 7.778782 6.883409 4.472600 19 C 6.877094 5.295877 5.318002 14.268385 3.879525 20 C 6.872730 4.796069 5.347964 13.635438 3.858439 21 C 6.061143 2.209475 1.327229 12.248901 3.631556 22 C 2.320896 6.534286 8.002417 7.794420 4.859183 23 C 7.428452 5.449873 5.572520 14.550662 4.346590 24 C 2.463431 6.710963 8.602266 5.409236 5.576852 25 C 6.406556 1.327129 1.358841 11.685837 4.164370 26 C 3.757345 7.888680 9.665723 4.843276 6.869441 27 C 2.841774 6.503674 8.577286 4.845255 5.633412 28 C 4.894605 8.736329 10.578000 3.518501 7.967448 29 C 4.229946 7.503899 9.589712 3.519977 6.925617 30 C 5.091316 8.570614 10.549655 2.596133 7.999332 31 C 6.489158 9.695786 11.677552 1.164258 9.317564 32 H 3.335231 5.007831 6.146966 10.969037 2.149900 33 H 2.952240 2.746676 4.171377 9.455673 2.166980 34 H 4.068709 3.318942 3.932086 11.124108 2.198823 35 H 2.831678 5.336407 7.226793 9.373339 2.850324 36 H 4.089413 5.567806 7.052240 11.117657 2.786629 37 H 3.283026 6.432714 8.040158 10.195923 3.518752 38 H 3.798763 1.948932 4.087072 9.727236 1.947641 39 H 5.316844 3.602828 5.014782 11.583288 2.723637 40 H 7.603620 6.129836 5.873482 15.101982 4.740655 41 H 7.618914 5.369916 5.932649 14.054021 4.728495 42 H 6.414586 3.239055 2.154112 12.861921 4.036540 43 H 3.363978 7.402126 8.754220 7.763758 5.881603 44 H 7.111359 2.106056 2.153894 11.836966 5.001372 45 H 4.120200 8.306351 9.926013 5.643297 7.164061 46 H 2.461340 5.765534 7.925242 5.662558 4.851798 47 H 5.860464 9.683520 11.446726 3.500390 8.946404 48 H 4.857451 7.633392 9.780829 3.503115 7.247530 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636075 6.240938 4.770097 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585697 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630174 6.185319 26 C 6.196325 6.728059 8.382725 6.642192 4.749247 27 C 5.240868 5.828155 7.095442 5.413753 4.134983 28 C 7.389636 7.851546 9.486560 7.721939 5.998567 29 C 6.605828 7.092795 8.365910 6.689896 5.523444 30 C 7.573392 8.018435 9.486861 7.750029 6.330100 31 C 8.950433 9.339397 10.787151 9.059962 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211254 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652075 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656517 43 H 4.968401 5.521932 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022896 45 H 6.384524 6.910184 8.652336 6.947105 4.881250 46 H 4.587797 5.228187 6.250645 4.655692 3.726502 47 H 8.329165 8.754221 10.470190 8.695969 6.895316 48 H 7.066107 7.518151 8.611250 7.018638 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350353 6.851452 4.586995 5.043039 22 C 6.699125 7.350491 1.374835 8.050762 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220473 25 C 4.968106 4.412023 7.277515 5.652953 5.155874 26 C 9.166536 9.211352 2.517584 10.535605 10.578846 27 C 8.149311 7.629924 2.490562 9.457533 9.006046 28 C 10.362836 10.206869 3.789996 11.725428 11.588434 29 C 9.471370 8.799539 3.772762 10.763231 10.166386 30 C 10.507736 10.030180 4.287297 11.837061 11.409129 31 C 11.854681 11.249319 5.719157 13.170135 12.619370 32 H 2.750309 3.868178 4.322567 3.981730 4.836033 33 H 4.150496 4.513085 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575484 3.871273 4.126971 5.598084 5.022783 36 H 3.379584 3.033851 5.371782 4.165156 3.876805 37 H 4.555274 4.658964 4.314246 5.519770 5.604957 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126464 4.436117 5.401259 43 H 7.620536 8.392068 2.219117 8.960275 9.642026 44 H 5.858908 4.972194 7.981658 6.443621 5.626585 45 H 9.291590 9.603513 2.749709 10.661808 10.944228 46 H 7.388330 6.671858 2.678978 8.652675 8.037143 47 H 11.293556 11.236289 4.664379 12.664405 12.616300 48 H 9.807863 8.878740 4.639598 11.046381 10.213948 21 22 23 24 25 21 C 0.000000 22 C 6.937161 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823502 2.545197 9.849465 0.000000 25 C 2.097995 7.725860 5.710423 7.944573 0.000000 26 C 8.875899 3.036608 11.154559 1.406974 9.068694 27 C 7.964753 3.786661 9.810874 1.406464 7.727225 28 C 9.900714 4.422827 12.261271 2.431890 9.876834 29 C 9.089884 4.971104 11.047636 2.432116 8.656165 30 C 10.004680 5.234984 12.220595 2.813104 9.695152 31 C 11.223674 6.643168 13.493552 4.244979 10.761145 32 H 4.988759 4.228143 4.855461 5.705233 6.083745 33 H 3.207798 3.877200 6.151043 4.659186 3.883484 34 H 2.656256 4.664657 5.118691 6.069857 4.152248 35 H 6.450333 4.888056 5.757585 4.935857 6.578029 36 H 6.207125 5.794874 4.349117 6.428273 6.649664 37 H 7.053425 4.630460 5.961327 5.385208 7.645657 38 H 3.705614 5.723548 5.158625 5.645207 3.174786 39 H 4.725277 7.342170 3.377251 7.482248 4.343363 40 H 5.098476 8.544139 2.165047 10.014389 6.399774 41 H 5.823983 9.489337 2.146608 9.898512 5.621760 42 H 1.080756 7.005836 5.207020 8.215625 3.156844 43 H 7.684401 1.079839 9.868441 2.952490 8.541116 44 H 3.142669 8.543817 6.312704 8.506355 1.081126 45 H 9.044429 2.739168 11.398094 2.167362 9.464717 46 H 7.355939 4.052179 8.908178 2.149809 7.012073 47 H 10.756780 5.081669 13.250625 3.414228 10.792875 48 H 9.401425 5.912175 11.199395 3.414594 8.738148 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831302 6.158580 8.101231 7.540696 8.419296 33 H 5.748484 4.955047 6.845150 6.191589 7.043439 34 H 7.105768 6.517335 8.320310 7.822374 8.644709 35 H 6.274522 4.732299 7.219802 5.922351 7.075723 36 H 7.724104 6.403923 8.788620 7.648998 8.763130 37 H 6.545848 5.588491 7.650710 6.845965 7.788860 38 H 6.976196 5.284911 7.825304 6.356795 7.562087 39 H 8.873771 7.083562 9.761689 8.160693 9.451007 40 H 11.185447 10.275716 12.424300 11.608919 12.626334 41 H 11.282034 9.554943 12.219788 10.638456 11.933704 42 H 9.200117 8.519058 10.305972 9.700994 10.541358 43 H 2.926828 4.330353 4.266013 5.333069 5.313737 44 H 9.627644 8.138486 10.322363 8.943351 10.013882 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360246 3.261287 0.000000 34 H 10.004860 2.627891 1.778622 0.000000 35 H 8.321061 3.063828 4.280476 4.770096 0.000000 36 H 10.046847 2.501897 4.734407 4.553632 1.775594 37 H 9.103453 2.479984 4.867472 4.902670 1.773903 38 H 8.727069 4.050847 2.614621 3.474773 3.505339 39 H 10.601280 4.328446 4.554869 4.594173 3.571132 40 H 13.986251 4.506062 6.160590 4.657542 6.465946 41 H 13.081725 5.815113 6.625921 6.127891 5.585108 42 H 11.807055 4.952246 3.590984 2.557400 6.882579 43 H 6.651467 5.161605 4.726986 5.455463 5.940456 44 H 10.980877 7.016896 4.779593 5.204778 7.178613 45 H 4.589836 6.865259 5.949604 7.126946 6.738458 46 H 4.605448 5.591468 4.473886 6.014555 3.875135 47 H 2.681002 8.979102 7.730182 9.157808 8.238957 48 H 2.681835 8.067394 6.681202 8.342868 6.136879 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837636 0.000000 39 H 3.188715 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383240 4.731129 43 H 6.825908 5.584486 6.724307 8.405204 9.385452 44 H 7.340231 8.396047 3.701842 4.740042 7.225436 45 H 8.033189 6.757076 7.503322 9.377394 11.222587 46 H 5.574943 4.975927 4.378470 6.068891 9.523837 47 H 9.773761 8.564620 8.853806 10.817856 13.325062 48 H 7.894769 7.258440 6.438905 8.133603 11.950432 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681637 0.000000 44 H 5.907862 4.172553 9.360540 0.000000 45 H 11.718148 9.246238 2.263639 10.105954 0.000000 46 H 8.539466 7.974194 4.802555 7.399690 4.301879 47 H 13.269391 11.114742 4.714018 11.244619 2.454478 48 H 10.582766 10.102273 6.354468 8.905869 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286039729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1352 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3566. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2440 771. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000002223 -0.000001592 2 9 0.000000329 -0.000002014 -0.000000497 3 9 -0.000000050 0.000000392 -0.000000081 4 8 -0.000000201 0.000001034 0.000000417 5 7 -0.000000160 -0.000000912 0.000002185 6 7 0.000000188 -0.000000036 -0.000001011 7 7 -0.000000434 0.000000153 0.000002816 8 7 -0.000000417 -0.000001025 0.000003909 9 7 -0.000000309 0.000002531 -0.000000052 10 6 -0.000000009 -0.000000056 0.000000112 11 6 0.000000202 -0.000000356 -0.000001243 12 6 0.000000004 -0.000001077 0.000000984 13 6 -0.000000001 0.000000044 0.000000031 14 6 0.000000188 0.000000738 -0.000002107 15 6 0.000000223 -0.000000743 -0.000001248 16 6 0.000000170 -0.000000926 -0.000000225 17 6 -0.000000206 0.000001155 0.000000248 18 6 0.000000306 -0.000000641 -0.000001104 19 6 0.000000121 -0.000000832 -0.000000317 20 6 -0.000000208 0.000001282 0.000000242 21 6 -0.000000136 -0.000001656 0.000002877 22 6 0.000000437 -0.000001825 -0.000001498 23 6 -0.000000007 0.000000284 -0.000000025 24 6 0.000000130 0.000000018 -0.000000890 25 6 -0.000000477 -0.000000030 0.000003779 26 6 0.000000140 -0.000000522 -0.000001103 27 6 -0.000000135 0.000001192 -0.000000431 28 6 0.000000064 0.000000075 -0.000000738 29 6 -0.000000312 0.000001873 -0.000000346 30 6 -0.000000083 0.000001329 -0.000000449 31 6 -0.000000165 0.000002010 -0.000000266 32 1 0.000000365 -0.000001122 -0.000001543 33 1 -0.000000003 -0.000001090 0.000001047 34 1 0.000000173 -0.000001967 0.000000686 35 1 0.000000048 0.000001504 -0.000001830 36 1 0.000000158 0.000000993 -0.000002138 37 1 0.000000347 0.000000482 -0.000003020 38 1 -0.000000310 0.000001086 0.000001292 39 1 -0.000000317 0.000001920 0.000000478 40 1 0.000000290 -0.000001612 -0.000000499 41 1 -0.000000342 0.000002143 0.000000421 42 1 -0.000000030 -0.000002496 0.000002623 43 1 0.000000537 -0.000002491 -0.000001600 44 1 -0.000000707 0.000000690 0.000004494 45 1 0.000000392 -0.000001441 -0.000001410 46 1 -0.000000152 0.000001654 -0.000000384 47 1 0.000000197 -0.000000307 -0.000000990 48 1 -0.000000370 0.000002815 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004494 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000020 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 65 DE= 3.32D-11 DEPred=-6.20D-12 R=-5.36D+00 Trust test=-5.36D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00090 0.00240 0.00313 0.00461 0.00500 Eigenvalues --- 0.00735 0.00961 0.01298 0.01390 0.01473 Eigenvalues --- 0.01746 0.01782 0.01873 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02111 0.02118 0.02129 Eigenvalues --- 0.02135 0.02146 0.02162 0.02175 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02256 0.02390 Eigenvalues --- 0.02445 0.02504 0.02894 0.03775 0.04252 Eigenvalues --- 0.04754 0.04903 0.05388 0.05503 0.05517 Eigenvalues --- 0.05620 0.05839 0.05870 0.06517 0.07211 Eigenvalues --- 0.08010 0.08254 0.08272 0.09418 0.12482 Eigenvalues --- 0.14247 0.15352 0.15366 0.15982 0.15993 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16010 Eigenvalues --- 0.16025 0.16078 0.16117 0.16206 0.17196 Eigenvalues --- 0.18091 0.18928 0.19707 0.20310 0.21963 Eigenvalues --- 0.22354 0.22712 0.22986 0.23918 0.23948 Eigenvalues --- 0.24067 0.24353 0.24860 0.24953 0.25005 Eigenvalues --- 0.25213 0.25418 0.25765 0.26034 0.26379 Eigenvalues --- 0.26813 0.27689 0.28498 0.29260 0.30660 Eigenvalues --- 0.31194 0.31671 0.32787 0.34289 0.34419 Eigenvalues --- 0.34544 0.34657 0.34711 0.34833 0.35105 Eigenvalues --- 0.35223 0.35434 0.35476 0.35490 0.35534 Eigenvalues --- 0.35617 0.35669 0.35729 0.35921 0.36072 Eigenvalues --- 0.36144 0.40796 0.41061 0.41400 0.41549 Eigenvalues --- 0.41972 0.42753 0.43946 0.44287 0.44989 Eigenvalues --- 0.45623 0.46138 0.46425 0.46856 0.47156 Eigenvalues --- 0.47170 0.48040 0.48454 0.49370 0.50628 Eigenvalues --- 0.51299 0.53008 0.53689 0.55028 0.59467 Eigenvalues --- 0.62164 0.63227 1.25492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.96629886D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.97396734D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 -0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 -0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 -0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 0.00000 0.00000 0.00000 0.00000 1.87702 A3 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 -0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 -0.00000 0.00000 -0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 -0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A28 2.10926 0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 -0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 -0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89607 -0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10678 -0.00000 0.00000 0.00000 0.00000 2.10678 A38 2.19722 0.00000 0.00000 -0.00000 -0.00000 2.19722 A39 2.08116 0.00000 0.00000 -0.00000 -0.00000 2.08116 A40 2.04043 -0.00000 0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 -0.00000 0.00000 0.00000 0.00000 2.16160 A42 2.13325 -0.00000 0.00000 0.00000 0.00000 2.13325 A43 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A45 1.99830 -0.00000 0.00000 0.00000 0.00000 1.99831 A46 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 A47 2.20867 0.00000 0.00000 -0.00000 -0.00000 2.20867 A48 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 A49 2.11190 -0.00000 0.00000 0.00000 0.00000 2.11190 A50 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A52 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A53 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A55 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A56 2.20966 -0.00000 0.00000 0.00000 0.00000 2.20966 A57 1.92725 0.00000 0.00000 -0.00000 -0.00000 1.92725 A58 2.10459 -0.00000 0.00000 0.00000 0.00000 2.10459 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25133 A60 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A61 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A64 2.08811 -0.00000 0.00000 0.00000 0.00000 2.08811 A65 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A66 2.00372 -0.00000 0.00000 0.00000 0.00000 2.00372 A67 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A68 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A71 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A72 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A75 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A76 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A77 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A78 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A79 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A80 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A81 2.08840 -0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A83 2.09846 0.00000 0.00000 -0.00000 -0.00000 2.09846 A84 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.11370 -0.00000 0.00000 -0.00000 -0.00000 3.11370 D3 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D4 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13499 D5 -2.79323 -0.00000 0.00000 -0.00000 -0.00000 -2.79323 D6 -0.71566 0.00000 0.00000 -0.00000 -0.00000 -0.71566 D7 1.40947 0.00000 0.00000 -0.00000 -0.00000 1.40947 D8 3.12109 -0.00000 0.00000 0.00000 0.00000 3.12109 D9 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D10 -0.99103 0.00000 0.00000 0.00000 0.00000 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3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D30 -0.91889 0.00000 0.00000 -0.00000 -0.00000 -0.91889 D31 1.25551 0.00000 0.00000 -0.00000 -0.00000 1.25551 D32 -2.98037 0.00000 0.00000 -0.00000 -0.00000 -2.98037 D33 -2.98659 0.00000 0.00000 -0.00000 -0.00000 -2.98659 D34 -0.81219 -0.00000 0.00000 -0.00000 -0.00000 -0.81219 D35 1.23511 0.00000 0.00000 -0.00000 -0.00000 1.23511 D36 1.17542 0.00000 0.00000 -0.00000 -0.00000 1.17542 D37 -2.93337 -0.00000 0.00000 -0.00000 -0.00000 -2.93337 D38 -0.88606 0.00000 0.00000 -0.00000 -0.00000 -0.88606 D39 1.15145 -0.00000 0.00000 0.00000 0.00000 1.15145 D40 -0.93476 0.00000 0.00000 0.00000 0.00000 -0.93476 D41 -3.03480 -0.00000 0.00000 0.00000 0.00000 -3.03480 D42 -3.08492 -0.00000 0.00000 -0.00000 -0.00000 -3.08492 D43 1.11206 0.00000 0.00000 0.00000 0.00000 1.11206 D44 -0.98799 -0.00000 0.00000 0.00000 0.00000 -0.98799 D45 -0.97518 -0.00000 0.00000 -0.00000 -0.00000 -0.97518 D46 -3.06138 0.00000 0.00000 0.00000 0.00000 -3.06138 D47 1.12176 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0.00000 0.00000 -2.13027 D66 0.97239 -0.00000 0.00000 -0.00000 -0.00000 0.97239 D67 -0.07286 0.00000 0.00000 0.00000 0.00000 -0.07286 D68 3.02980 -0.00000 0.00000 -0.00000 -0.00000 3.02980 D69 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D70 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 D71 3.13595 0.00000 0.00000 -0.00000 -0.00000 3.13595 D72 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D73 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D74 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D75 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D76 -3.12961 0.00000 0.00000 0.00000 0.00000 -3.12961 D77 -3.13889 -0.00000 0.00000 0.00000 0.00000 -3.13889 D78 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D79 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D80 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D81 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D82 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D83 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D84 -0.00770 -0.00000 0.00000 -0.00000 -0.00000 -0.00770 D85 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D86 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13793 D87 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D89 -3.07029 0.00000 0.00000 0.00005 0.00005 -3.07024 D90 0.07203 0.00000 0.00000 0.00005 0.00005 0.07208 D91 0.07440 0.00000 0.00000 0.00005 0.00005 0.07445 D92 -3.06646 0.00000 0.00000 0.00005 0.00005 -3.06641 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00177 D95 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D97 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D98 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D99 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D100 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D101 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D102 0.00917 0.00000 0.00000 0.00001 0.00001 0.00918 D103 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D104 -3.13314 0.00000 0.00000 0.00001 0.00001 -3.13313 D105 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D106 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D108 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D111 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D113 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D114 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.650292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788625 2.573326 2 9 0 -3.574815 -1.117919 1.751760 3 9 0 -7.052546 -1.122867 -1.405409 4 8 0 -0.882030 0.262061 -1.288565 5 7 0 -2.111503 2.063637 0.702094 6 7 0 1.548882 -1.025123 0.243735 7 7 0 -1.791314 2.766979 -0.420132 8 7 0 -3.438897 3.816356 0.722281 9 7 0 8.657586 1.019054 -1.649283 10 6 0 -1.570866 -0.221840 -0.151414 11 6 0 -0.894436 -1.581159 0.257377 12 6 0 -1.432239 0.809485 1.004708 13 6 0 -3.057710 -0.467874 -0.480328 14 6 0 -0.816473 -2.551472 -0.935752 15 6 0 0.477238 -1.408285 0.870468 16 6 0 -3.986465 -0.899730 0.471614 17 6 0 -3.548645 -0.270457 -1.777058 18 6 0 2.662382 -0.996687 1.066525 19 6 0 -5.327288 -1.127110 0.195721 20 6 0 -4.886921 -0.485090 -2.106417 21 6 0 -3.094685 2.706119 1.362926 22 6 0 2.421633 -1.379282 2.364921 23 6 0 -5.754503 -0.909986 -1.108744 24 6 0 3.956495 -0.572111 0.501940 25 6 0 -2.618359 3.803195 -0.360767 26 6 0 5.141220 -0.601673 1.260311 27 6 0 4.020728 -0.122681 -0.829235 28 6 0 6.349488 -0.193899 0.713190 29 6 0 5.224556 0.287011 -1.387271 30 6 0 6.400547 0.255135 -0.618695 31 6 0 7.645243 0.676360 -1.187529 32 1 0 -1.536838 -2.021093 1.024852 33 1 0 -0.372162 1.022285 1.156663 34 1 0 -1.858025 0.424829 1.930456 35 1 0 -0.164092 -2.148541 -1.711271 36 1 0 -1.808306 -2.720577 -1.361886 37 1 0 -0.415540 -3.514105 -0.607303 38 1 0 -1.063162 1.220979 -1.357156 39 1 0 -2.850960 0.053138 -2.539708 40 1 0 -6.007480 -1.459895 0.969965 41 1 0 -5.254765 -0.328879 -3.113863 42 1 0 -3.515335 2.339369 2.288444 43 1 0 3.110588 -1.440096 3.194195 44 1 0 -2.621737 4.570510 -1.122377 45 1 0 5.125907 -0.950451 2.287098 46 1 0 3.111266 -0.098544 -1.417175 47 1 0 7.255690 -0.222364 1.308130 48 1 0 5.260988 0.632727 -2.414584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670477 4.289407 6.325104 0.000000 5 N 5.155844 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341818 8.758641 3.148669 4.811336 7 N 6.018286 4.794833 6.616814 2.802782 1.362571 8 N 7.243392 5.042358 6.479310 4.818100 2.198729 9 N 9.386001 12.874991 15.857351 9.576400 11.072191 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743450 2.977181 6.413306 2.421054 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921544 4.109288 6.414834 2.836325 5.065459 15 C 1.767462 4.156937 7.871387 3.049441 4.334071 16 C 5.265858 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275896 10.025279 4.437765 5.682286 19 C 6.567854 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699647 21 C 6.043236 3.873627 6.163560 4.230800 1.347638 22 C 1.724666 6.033380 10.200060 5.191932 5.930262 23 C 7.533843 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653796 11.186612 5.226191 6.618748 25 C 7.161402 5.440123 6.709649 4.051577 2.100627 26 C 4.725931 8.745130 12.492624 6.597147 7.747095 27 C 4.998995 8.083583 11.133272 4.939235 6.687990 28 C 6.103596 10.021190 13.600220 7.517299 8.756996 29 C 6.319291 9.447554 12.357804 6.107434 7.831960 30 C 6.796327 10.344670 13.546348 7.313324 8.801714 31 C 8.224166 11.736633 14.809109 8.537929 10.034406 32 H 2.779188 2.344669 6.093933 3.315639 4.137564 33 H 3.344888 3.897640 7.469499 2.610947 2.077584 34 H 3.487529 2.315032 6.364464 3.367663 2.063690 35 H 4.397714 4.968681 6.971109 2.550513 5.230601 36 H 4.790285 3.922226 5.482393 3.124018 5.219257 37 H 3.804450 4.613881 7.099636 3.865379 5.975116 38 H 5.275191 4.630789 6.431848 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885638 40 H 6.961870 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492336 42 H 5.949258 3.499202 6.176042 4.903519 2.136183 43 H 2.456763 6.846827 11.160031 6.239669 6.764388 44 H 8.094935 6.444164 7.219883 4.649401 3.142203 45 H 4.455564 8.718784 12.727099 7.095834 7.998567 46 H 4.930760 7.468933 10.215305 4.011607 6.036857 47 H 6.801284 10.876519 14.591087 8.555699 9.661127 48 H 7.141969 9.924445 12.478929 6.256355 8.131101 6 7 8 9 10 6 N 0.000000 7 N 5.096829 0.000000 8 N 6.967558 2.262925 0.000000 9 N 7.635172 10.665157 12.640179 0.000000 10 C 3.245648 3.008961 4.534304 10.411757 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572392 12 C 3.582171 2.447629 3.625978 10.435141 1.555464 13 C 4.696326 3.474428 4.466117 11.866996 1.542537 14 C 3.052185 5.431583 7.083461 10.149660 2.571280 15 C 1.299242 4.923901 6.531076 8.897147 2.578105 16 C 5.541454 4.365621 4.754380 12.963486 2.585114 17 C 5.535152 3.762376 4.791741 12.274822 2.560604 18 C 1.384802 6.017536 7.778785 6.883408 4.472600 19 C 6.877094 5.295877 5.318002 14.268384 3.879526 20 C 6.872729 4.796070 5.347966 13.635435 3.858439 21 C 6.061144 2.209475 1.327229 12.248897 3.631555 22 C 2.320896 6.534289 8.002421 7.794419 4.859184 23 C 7.428451 5.449874 5.572522 14.550660 4.346590 24 C 2.463430 6.710965 8.602268 5.409236 5.576852 25 C 6.406556 1.327129 1.358841 11.685831 4.164370 26 C 3.757344 7.888709 9.665758 4.843277 6.869450 27 C 2.841775 6.503640 8.577250 4.845255 5.633400 28 C 4.894604 8.736354 10.578030 3.518502 7.967455 29 C 4.229947 7.503868 9.589677 3.519977 6.925607 30 C 5.091316 8.570611 10.549653 2.596134 7.999331 31 C 6.489158 9.695783 11.677548 1.164258 9.317562 32 H 3.335231 5.007831 6.146967 10.969038 2.149900 33 H 2.952241 2.746676 4.171377 9.455671 2.166980 34 H 4.068710 3.318942 3.932086 11.124106 2.198823 35 H 2.831677 5.336406 7.226792 9.373341 2.850323 36 H 4.089412 5.567805 7.052239 11.117659 2.786630 37 H 3.283025 6.432713 8.040158 10.195925 3.518752 38 H 3.798762 1.948931 4.087072 9.727233 1.947641 39 H 5.316842 3.602829 5.014783 11.583285 2.723637 40 H 7.603620 6.129836 5.873482 15.101981 4.740655 41 H 7.618912 5.369917 5.932651 14.054018 4.728495 42 H 6.414587 3.239055 2.154112 12.861918 4.036540 43 H 3.363977 7.402127 8.754222 7.763755 5.881603 44 H 7.111359 2.106056 2.153894 11.836959 5.001372 45 H 4.120196 8.306403 9.926076 5.643298 7.164076 46 H 2.461344 5.765467 7.925172 5.662558 4.851775 47 H 5.860462 9.683560 11.446776 3.500390 8.946416 48 H 4.857453 7.633337 9.780768 3.503115 7.247514 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929612 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591893 3.658370 1.400535 3.657266 4.950938 18 C 3.694223 4.475712 5.949105 4.304521 2.232197 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767476 4.825955 2.447544 4.712636 6.203896 21 C 4.944096 2.547404 3.670583 6.173851 5.470783 22 C 3.934312 4.636077 6.240939 4.770095 2.452530 23 C 5.092840 5.109327 2.804116 5.206587 6.557453 24 C 4.960798 5.585699 7.083416 5.363399 3.597253 25 C 5.687291 3.497670 4.295271 6.630173 6.185319 26 C 6.196323 6.728081 8.382731 6.642177 4.749245 27 C 5.240870 5.828132 7.095433 5.413768 4.134983 28 C 7.389634 7.851563 9.486566 7.721928 5.998566 29 C 6.605830 7.092775 8.365902 6.689909 5.523445 30 C 7.573392 8.018434 9.486860 7.750029 6.330100 31 C 8.950434 9.339395 10.787150 9.059963 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590571 34 H 2.784184 1.089157 2.836907 4.261261 3.152354 35 H 2.175063 4.211254 3.565514 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784521 3.892006 2.134301 3.673664 4.984171 40 H 5.163885 5.107262 3.433453 5.636475 6.485687 41 H 5.652073 5.733254 3.432473 5.420564 7.063701 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521933 7.245360 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022895 45 H 6.384519 6.910223 8.652347 6.947079 4.881247 46 H 4.587802 5.228142 6.250628 4.655724 3.726505 47 H 8.329163 8.754250 10.470199 8.695951 6.895315 48 H 7.066110 7.518117 8.611237 7.018661 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676113 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350355 6.851456 4.586996 5.043041 22 C 6.699127 7.350491 1.374835 8.050764 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849328 1.474364 9.305397 9.220471 25 C 4.968105 4.412024 7.277517 5.652954 5.155876 26 C 9.166543 9.211356 2.517584 10.535611 10.578849 27 C 8.149303 7.629915 2.490562 9.457526 9.006038 28 C 10.362842 10.206873 3.789996 11.725432 11.588437 29 C 9.471363 8.799532 3.772762 10.763225 10.166379 30 C 10.507736 10.030178 4.287296 11.837060 11.409127 31 C 11.854680 11.249317 5.719156 13.170134 12.619368 32 H 2.750310 3.868178 4.322568 3.981730 4.836032 33 H 4.150496 4.513086 3.645934 5.486035 5.770867 34 H 2.900505 4.133676 4.816759 4.177751 5.128206 35 H 4.575484 3.871270 4.126969 5.598083 5.022780 36 H 3.379583 3.033849 5.371780 4.165154 3.876803 37 H 4.555274 4.658962 4.314244 5.519769 5.604954 38 H 4.048149 2.928878 4.967087 5.109572 4.253610 39 H 3.356394 1.083103 6.671131 3.873984 2.150015 40 H 2.155607 3.873857 8.682764 1.082987 3.416141 41 H 3.845789 2.168249 8.977908 3.405257 1.083817 42 H 3.743607 4.831212 7.126468 4.436118 5.401260 43 H 7.620538 8.392068 2.219116 8.960277 9.642026 44 H 5.858908 4.972195 7.981660 6.443621 5.626586 45 H 9.291602 9.603521 2.749707 10.661817 10.944233 46 H 7.388316 6.671843 2.678978 8.652663 8.037130 47 H 11.293566 11.236296 4.664378 12.664413 12.616305 48 H 9.807851 8.878728 4.639598 11.046370 10.213938 21 22 23 24 25 21 C 0.000000 22 C 6.937165 0.000000 23 C 5.124451 8.895831 0.000000 24 C 7.823505 2.545196 9.849464 0.000000 25 C 2.097995 7.725863 5.710424 7.944574 0.000000 26 C 8.875931 3.036609 11.154563 1.406973 9.068727 27 C 7.964721 3.786659 9.810867 1.406464 7.727188 28 C 9.900741 4.422827 12.261274 2.431890 9.876863 29 C 9.089854 4.971102 11.047630 2.432116 8.656129 30 C 10.004678 5.234983 12.220594 2.813104 9.695149 31 C 11.223671 6.643167 13.493550 4.244979 10.761141 32 H 4.988759 4.228144 4.855460 5.705233 6.083745 33 H 3.207798 3.877203 6.151043 4.659188 3.883484 34 H 2.656257 4.664660 5.118692 6.069859 4.152248 35 H 6.450332 4.888055 5.757583 4.935856 6.578028 36 H 6.207125 5.794872 4.349115 6.428272 6.649664 37 H 7.053425 4.630458 5.961326 5.385205 7.645656 38 H 3.705614 5.723549 5.158625 5.645207 3.174786 39 H 4.725279 7.342170 3.377251 7.482246 4.343364 40 H 5.098477 8.544142 2.165047 10.014390 6.399774 41 H 5.823985 9.489337 2.146608 9.898510 5.621762 42 H 1.080756 7.005841 5.207021 8.215628 3.156844 43 H 7.684403 1.079839 9.868442 2.952489 8.541117 44 H 3.142669 8.543820 6.312705 8.506356 1.081126 45 H 9.044486 2.739169 11.398101 2.167361 9.464776 46 H 7.355877 4.052176 8.908167 2.149809 7.012001 47 H 10.756824 5.081670 13.250631 3.414228 10.792922 48 H 9.401373 5.912173 11.199385 3.414594 8.738085 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831299 6.158583 8.101229 7.540698 8.419296 33 H 5.748510 4.955020 6.845171 6.191565 7.043438 34 H 7.105789 6.517315 8.320327 7.822356 8.644709 35 H 6.274507 4.732316 7.219790 5.922366 7.075724 36 H 7.724091 6.403937 8.788609 7.649011 8.763131 37 H 6.545825 5.588513 7.650692 6.845985 7.788861 38 H 6.976213 5.284889 7.825318 6.356775 7.562085 39 H 8.873774 7.083553 9.761692 8.160684 9.451004 40 H 11.185453 10.275710 12.424305 11.608913 12.626334 41 H 11.282035 9.554936 12.219789 10.638449 11.933702 42 H 9.200148 8.519029 10.305999 9.700966 10.541357 43 H 2.926829 4.330350 4.266013 5.333066 5.313734 44 H 9.627678 8.138446 10.322393 8.943313 10.013879 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360244 3.261287 0.000000 34 H 10.004859 2.627892 1.778622 0.000000 35 H 8.321063 3.063828 4.280476 4.770096 0.000000 36 H 10.046848 2.501897 4.734407 4.553632 1.775594 37 H 9.103454 2.479984 4.867472 4.902671 1.773903 38 H 8.727067 4.050847 2.614621 3.474774 3.505338 39 H 10.601277 4.328445 4.554870 4.594174 3.571129 40 H 13.986251 4.506063 6.160591 4.657543 6.465945 41 H 13.081723 5.815112 6.625922 6.127892 5.585104 42 H 11.807052 4.952247 3.590985 2.557400 6.882578 43 H 6.651465 5.161606 4.726987 5.455465 5.940456 44 H 10.980871 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865253 5.949650 7.126984 6.738432 46 H 4.605449 5.591472 4.473832 6.014516 3.875172 47 H 2.681002 8.979099 7.730215 9.157835 8.238938 48 H 2.681835 8.067398 6.681163 8.342838 6.136904 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188713 4.731879 2.441005 0.000000 40 H 4.965875 6.162576 6.086778 4.956883 0.000000 41 H 4.546177 6.312416 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383241 4.731129 43 H 6.825908 5.584486 6.724307 8.405203 9.385455 44 H 7.340230 8.396046 3.701842 4.740044 7.225436 45 H 8.033164 6.757034 7.503350 9.377401 11.222597 46 H 5.574971 4.975974 4.378424 6.068874 9.523825 47 H 9.773744 8.564591 8.853828 10.817862 13.325071 48 H 7.894791 7.258474 6.438871 8.133590 11.950423 41 42 43 44 45 41 H 0.000000 42 H 6.271370 0.000000 43 H 10.535916 7.681640 0.000000 44 H 5.907864 4.172553 9.360541 0.000000 45 H 11.718151 9.246295 2.263644 10.106014 0.000000 46 H 8.539454 7.974137 4.802551 7.399615 4.301879 47 H 13.269395 11.114785 4.714019 11.244668 2.454478 48 H 10.582756 10.102224 6.354464 8.905801 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286613560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3544. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2695 1957. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 Conv=0.75D-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 0.000000474 -0.000002272 -0.000001636 2 9 0.000000342 -0.000002016 -0.000000482 3 9 -0.000000076 0.000000389 -0.000000087 4 8 -0.000000156 0.000000980 0.000000402 5 7 -0.000000333 -0.000001052 0.000002489 6 7 -0.000000045 -0.000000083 -0.000000930 7 7 -0.000000202 0.000000313 0.000002483 8 7 -0.000000142 -0.000001355 0.000003853 9 7 -0.000000509 0.000002465 0.000000040 10 6 0.000000008 -0.000000158 0.000000062 11 6 0.000000210 -0.000000279 -0.000001180 12 6 0.000000109 -0.000001257 0.000000910 13 6 -0.000000029 0.000000076 -0.000000007 14 6 0.000000204 0.000000715 -0.000002123 15 6 0.000000454 -0.000000676 -0.000001348 16 6 0.000000153 -0.000000918 -0.000000202 17 6 -0.000000202 0.000001163 0.000000255 18 6 0.000000118 -0.000000670 -0.000001246 19 6 0.000000114 -0.000000835 -0.000000316 20 6 -0.000000227 0.000001284 0.000000237 21 6 -0.000000325 -0.000001274 0.000002821 22 6 0.000000410 -0.000001855 -0.000001302 23 6 0.000000032 0.000000290 -0.000000007 24 6 0.000000081 0.000000031 -0.000000943 25 6 -0.000000811 0.000000140 0.000003999 26 6 0.000000393 -0.000000495 -0.000001027 27 6 -0.000000055 0.000001286 -0.000000674 28 6 0.000000093 0.000000179 -0.000000963 29 6 -0.000000102 0.000001838 -0.000000193 30 6 -0.000000238 0.000001298 -0.000000444 31 6 -0.000000037 0.000002043 -0.000000323 32 1 0.000000374 -0.000001115 -0.000001528 33 1 0.000000041 -0.000001068 0.000001052 34 1 0.000000126 -0.000001972 0.000000703 35 1 0.000000035 0.000001504 -0.000001806 36 1 0.000000156 0.000000986 -0.000002146 37 1 0.000000338 0.000000483 -0.000003026 38 1 -0.000000338 0.000001135 0.000001320 39 1 -0.000000302 0.000001927 0.000000478 40 1 0.000000296 -0.000001613 -0.000000499 41 1 -0.000000346 0.000002146 0.000000418 42 1 0.000000017 -0.000002499 0.000002570 43 1 0.000000600 -0.000002493 -0.000001531 44 1 -0.000000670 0.000000630 0.000004509 45 1 0.000000371 -0.000001437 -0.000001314 46 1 -0.000000185 0.000001608 -0.000000375 47 1 0.000000164 -0.000000284 -0.000000970 48 1 -0.000000384 0.000002767 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004509 RMS 0.000001239 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 0.000000057 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 66 DE= 1.05D-11 DEPred=-4.65D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00239 0.00335 0.00429 0.00501 Eigenvalues --- 0.00738 0.00960 0.01298 0.01395 0.01471 Eigenvalues --- 0.01746 0.01786 0.01876 0.02000 0.02018 Eigenvalues --- 0.02081 0.02088 0.02112 0.02118 0.02129 Eigenvalues --- 0.02136 0.02146 0.02162 0.02177 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02257 0.02390 Eigenvalues --- 0.02445 0.02495 0.02895 0.03775 0.04292 Eigenvalues --- 0.04768 0.04912 0.05394 0.05503 0.05517 Eigenvalues --- 0.05620 0.05829 0.05867 0.06521 0.07212 Eigenvalues --- 0.07997 0.08255 0.08318 0.09417 0.12500 Eigenvalues --- 0.14251 0.15311 0.15355 0.15979 0.15991 Eigenvalues --- 0.16002 0.16005 0.16005 0.16009 0.16010 Eigenvalues --- 0.16019 0.16080 0.16119 0.16197 0.17194 Eigenvalues --- 0.18103 0.18908 0.19691 0.20161 0.21967 Eigenvalues --- 0.22351 0.22708 0.23042 0.23907 0.23979 Eigenvalues --- 0.24054 0.24362 0.24860 0.24949 0.25003 Eigenvalues --- 0.25207 0.25415 0.25765 0.26032 0.26380 Eigenvalues --- 0.26831 0.27665 0.28511 0.29260 0.30681 Eigenvalues --- 0.31189 0.31658 0.32578 0.34288 0.34418 Eigenvalues --- 0.34544 0.34652 0.34716 0.34830 0.35096 Eigenvalues --- 0.35207 0.35434 0.35468 0.35507 0.35534 Eigenvalues --- 0.35619 0.35671 0.35728 0.35922 0.36074 Eigenvalues --- 0.36114 0.40828 0.41119 0.41314 0.41597 Eigenvalues --- 0.41961 0.42743 0.43940 0.44259 0.44954 Eigenvalues --- 0.45629 0.46144 0.46456 0.46806 0.47149 Eigenvalues --- 0.47158 0.48092 0.48686 0.49438 0.50958 Eigenvalues --- 0.51301 0.53056 0.53722 0.55026 0.59317 Eigenvalues --- 0.62124 0.63362 1.25670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.62307887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.28576 0.71424 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 3.34002 0.00000 -0.00000 0.00000 -0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 -0.00000 0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 -0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 -0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 -0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 -0.00000 0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 -0.00000 -0.00000 0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 -0.00000 0.00000 2.78614 R34 2.62616 -0.00000 0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 0.00000 -0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 -0.00000 -0.00000 0.00000 -0.00000 2.04233 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 -0.00000 0.00000 2.65783 R42 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 -0.00000 -0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 -0.00000 -0.00000 0.00000 -0.00000 2.62424 R46 2.04700 0.00000 -0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 -0.00000 -0.00000 0.00000 -0.00000 2.65784 R48 2.04925 0.00000 -0.00000 0.00000 0.00000 2.04925 R49 2.65551 -0.00000 -0.00000 0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 -0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 -0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 0.00000 -0.00000 0.00000 1.55710 A2 1.87702 -0.00000 -0.00000 0.00000 0.00000 1.87702 A3 2.10072 0.00000 0.00000 -0.00000 0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 0.00000 -0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 -0.00000 -0.00000 0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 0.00000 0.00000 -0.00000 0.00000 1.87044 A10 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A11 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 -0.00000 -0.00000 0.00000 -0.00000 1.91943 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 0.00000 0.00000 -0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 -0.00000 0.00000 1.97877 A17 1.85209 -0.00000 -0.00000 0.00000 0.00000 1.85209 A18 1.91794 0.00000 0.00000 -0.00000 0.00000 1.91794 A19 1.89665 -0.00000 -0.00000 0.00000 0.00000 1.89665 A20 1.86957 0.00000 -0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A25 1.94201 -0.00000 -0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 -0.00000 -0.00000 0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 -0.00000 0.00000 2.10926 A29 2.02754 0.00000 0.00000 0.00000 0.00000 2.02754 A30 1.92673 -0.00000 -0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 -0.00000 -0.00000 -0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A35 1.88996 -0.00000 -0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 0.00000 0.00000 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1.92977 A55 2.14374 -0.00000 0.00000 -0.00000 0.00000 2.14374 A56 2.20966 0.00000 -0.00000 -0.00000 -0.00000 2.20966 A57 1.92725 -0.00000 0.00000 0.00000 0.00000 1.92725 A58 2.10459 0.00000 -0.00000 0.00000 -0.00000 2.10459 A59 2.25133 0.00000 0.00000 -0.00000 0.00000 2.25134 A60 2.06892 -0.00000 -0.00000 -0.00000 -0.00000 2.06892 A61 2.08476 -0.00000 -0.00000 -0.00000 -0.00000 2.08476 A62 2.12950 0.00000 0.00000 0.00000 0.00000 2.12950 A63 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A64 2.08811 0.00000 -0.00000 -0.00000 -0.00000 2.08811 A65 2.06964 -0.00000 -0.00000 0.00000 -0.00000 2.06964 A66 2.00372 0.00000 -0.00000 -0.00000 -0.00000 2.00372 A67 2.12304 -0.00000 -0.00000 -0.00000 -0.00000 2.12304 A68 2.15642 0.00000 0.00000 0.00000 0.00000 2.15642 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A71 2.07156 0.00000 -0.00000 -0.00000 -0.00000 2.07156 A72 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A73 2.07429 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.477172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788634 2.573320 2 9 0 -3.574814 -1.117926 1.751757 3 9 0 -7.052548 -1.122859 -1.405408 4 8 0 -0.882031 0.262063 -1.288565 5 7 0 -2.111501 2.063635 0.702100 6 7 0 1.548882 -1.025124 0.243731 7 7 0 -1.791313 2.766980 -0.420124 8 7 0 -3.438895 3.816354 0.722294 9 7 0 8.657587 1.019052 -1.649283 10 6 0 -1.570866 -0.221841 -0.151415 11 6 0 -0.894436 -1.581161 0.257372 12 6 0 -1.432238 0.809481 1.004710 13 6 0 -3.057710 -0.467872 -0.480329 14 6 0 -0.816474 -2.551470 -0.935761 15 6 0 0.477238 -1.408289 0.870463 16 6 0 -3.986465 -0.899731 0.471612 17 6 0 -3.548647 -0.270450 -1.777058 18 6 0 2.662381 -0.996689 1.066523 19 6 0 -5.327288 -1.127110 0.195720 20 6 0 -4.886923 -0.485080 -2.106416 21 6 0 -3.094683 2.706114 1.362935 22 6 0 2.421632 -1.379288 2.364918 23 6 0 -5.754505 -0.909980 -1.108744 24 6 0 3.956494 -0.572111 0.501939 25 6 0 -2.618357 3.803196 -0.360754 26 6 0 5.141213 -0.601636 1.260322 27 6 0 4.020734 -0.122717 -0.829248 28 6 0 6.349481 -0.193862 0.713202 29 6 0 5.224563 0.286974 -1.387284 30 6 0 6.400547 0.255134 -0.618696 31 6 0 7.645244 0.676358 -1.187529 32 1 0 -1.536838 -2.021097 1.024845 33 1 0 -0.372161 1.022280 1.156665 34 1 0 -1.858024 0.424822 1.930456 35 1 0 -0.164092 -2.148538 -1.711278 36 1 0 -1.808306 -2.720573 -1.361895 37 1 0 -0.415542 -3.514104 -0.607315 38 1 0 -1.063161 1.220983 -1.357152 39 1 0 -2.850962 0.053148 -2.539706 40 1 0 -6.007480 -1.459897 0.969963 41 1 0 -5.254768 -0.328865 -3.113861 42 1 0 -3.515332 2.339362 2.288452 43 1 0 3.110587 -1.440107 3.194191 44 1 0 -2.621735 4.570513 -1.122362 45 1 0 5.125893 -0.950382 2.287121 46 1 0 3.111279 -0.098607 -1.417197 47 1 0 7.255677 -0.222298 1.308152 48 1 0 5.261001 0.632662 -2.414606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461953 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670477 4.289407 6.325105 0.000000 5 N 5.155843 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148670 4.811334 7 N 6.018285 4.794834 6.616814 2.802783 1.362572 8 N 7.243391 5.042360 6.479308 4.818101 2.198728 9 N 9.386002 12.874991 15.857352 9.576401 11.072192 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395094 2.405733 3.868277 12 C 3.743449 2.977181 6.413306 2.421055 1.458037 13 C 5.063443 2.381633 4.152530 2.433030 2.949912 14 C 3.921544 4.109287 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043234 3.873628 6.163559 4.230800 1.347638 22 C 1.724666 6.033377 10.200059 5.191932 5.930259 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226191 6.618745 25 C 7.161401 5.440125 6.709648 4.051578 2.100627 26 C 4.725931 8.745123 12.492622 6.597141 7.747073 27 C 4.998996 8.083588 11.133276 4.939244 6.688010 28 C 6.103597 10.021184 13.600218 7.517294 8.756977 29 C 6.319292 9.447558 12.357808 6.107442 7.831978 30 C 6.796327 10.344669 13.546349 7.313325 8.801713 31 C 8.224167 11.736633 14.809110 8.537930 10.034406 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344886 3.897640 7.469499 2.610948 2.077584 34 H 3.487527 2.315032 6.364463 3.367663 2.063690 35 H 4.397714 4.968681 6.971112 2.550513 5.230601 36 H 4.790285 3.922226 5.482395 3.124017 5.219258 37 H 3.804451 4.613880 7.099638 3.865379 5.975117 38 H 5.275190 4.630790 6.431849 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492334 42 H 5.949257 3.499203 6.176040 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239670 6.764386 44 H 8.094934 6.444165 7.219883 4.649402 3.142203 45 H 4.455564 8.718773 12.727095 7.095823 7.998529 46 H 4.930761 7.468943 10.215312 4.011627 6.036898 47 H 6.801284 10.876510 14.591083 8.555690 9.661098 48 H 7.141970 9.924453 12.478935 6.256368 8.131133 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635172 10.665158 12.640180 0.000000 10 C 3.245648 3.008962 4.534305 10.411757 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582169 2.447629 3.625978 10.435142 1.555464 13 C 4.696327 3.474429 4.466117 11.866996 1.542537 14 C 3.052186 5.431584 7.083462 10.149659 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754381 12.963487 2.585114 17 C 5.535153 3.762376 4.791740 12.274823 2.560604 18 C 1.384802 6.017534 7.778782 6.883409 4.472600 19 C 6.877094 5.295877 5.318002 14.268384 3.879526 20 C 6.872730 4.796069 5.347964 13.635437 3.858439 21 C 6.061143 2.209475 1.327229 12.248898 3.631556 22 C 2.320896 6.534286 8.002417 7.794420 4.859183 23 C 7.428452 5.449873 5.572520 14.550661 4.346590 24 C 2.463430 6.710962 8.602265 5.409236 5.576852 25 C 6.406555 1.327129 1.358841 11.685832 4.164371 26 C 3.757345 7.888687 9.665731 4.843277 6.869443 27 C 2.841774 6.503662 8.577274 4.845255 5.633408 28 C 4.894604 8.736334 10.578007 3.518502 7.967449 29 C 4.229946 7.503888 9.589699 3.519977 6.925614 30 C 5.091316 8.570611 10.549652 2.596134 7.999331 31 C 6.489158 9.695783 11.677548 1.164258 9.317563 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952239 2.746676 4.171377 9.455671 2.166981 34 H 4.068709 3.318942 3.932086 11.124106 2.198823 35 H 2.831678 5.336407 7.226793 9.373340 2.850324 36 H 4.089413 5.567806 7.052240 11.117658 2.786629 37 H 3.283026 6.432713 8.040158 10.195924 3.518752 38 H 3.798762 1.948932 4.087072 9.727233 1.947641 39 H 5.316843 3.602828 5.014781 11.583287 2.723637 40 H 7.603620 6.129836 5.873483 15.101981 4.740655 41 H 7.618914 5.369916 5.932649 14.054021 4.728495 42 H 6.414586 3.239055 2.154112 12.861918 4.036540 43 H 3.363978 7.402126 8.754220 7.763757 5.881603 44 H 7.111358 2.106056 2.153894 11.836961 5.001372 45 H 4.120199 8.306365 9.926029 5.643298 7.164065 46 H 2.461341 5.765513 7.925220 5.662558 4.851791 47 H 5.860463 9.683529 11.446738 3.500390 8.946407 48 H 4.857452 7.633374 9.780809 3.503115 7.247525 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636075 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585697 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196324 6.728064 8.382726 6.642188 4.749246 27 C 5.240869 5.828148 7.095439 5.413758 4.134983 28 C 7.389636 7.851550 9.486562 7.721936 5.998567 29 C 6.605829 7.092788 8.365908 6.689900 5.523444 30 C 7.573392 8.018434 9.486861 7.750029 6.330100 31 C 8.950433 9.339395 10.787151 9.059963 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652075 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521932 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384523 6.910194 8.652339 6.947098 4.881249 46 H 4.587799 5.228174 6.250640 4.655702 3.726503 47 H 8.329165 8.754228 10.470192 8.695965 6.895316 48 H 7.066108 7.518140 8.611246 7.018645 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819929 4.350353 6.851453 4.586995 5.043039 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220472 25 C 4.968106 4.412023 7.277514 5.652954 5.155874 26 C 9.166538 9.211353 2.517584 10.535607 10.578847 27 C 8.149309 7.629921 2.490562 9.457531 9.006044 28 C 10.362837 10.206870 3.789996 11.725429 11.588435 29 C 9.471367 8.799537 3.772762 10.763229 10.166384 30 C 10.507736 10.030180 4.287297 11.837061 11.409128 31 C 11.854680 11.249318 5.719157 13.170135 12.619369 32 H 2.750309 3.868178 4.322567 3.981731 4.836033 33 H 4.150496 4.513085 3.645931 5.486034 5.770867 34 H 2.900505 4.133675 4.816756 4.177750 5.128205 35 H 4.575484 3.871272 4.126971 5.598084 5.022783 36 H 3.379584 3.033851 5.371782 4.165156 3.876805 37 H 4.555274 4.658964 4.314246 5.519770 5.604957 38 H 4.048149 2.928878 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743608 4.831211 7.126464 4.436118 5.401259 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858909 4.972194 7.981657 6.443622 5.626585 45 H 9.291594 9.603515 2.749708 10.661810 10.944229 46 H 7.388326 6.671854 2.678978 8.652672 8.037139 47 H 11.293558 11.236291 4.664379 12.664407 12.616301 48 H 9.807859 8.878736 4.639598 11.046377 10.213945 21 22 23 24 25 21 C 0.000000 22 C 6.937162 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823501 2.545196 9.849465 0.000000 25 C 2.097995 7.725860 5.710424 7.944571 0.000000 26 C 8.875906 3.036609 11.154560 1.406974 9.068702 27 C 7.964742 3.786660 9.810872 1.406464 7.727212 28 C 9.900720 4.422827 12.261272 2.431890 9.876840 29 C 9.089873 4.971103 11.047634 2.432116 8.656152 30 C 10.004677 5.234984 12.220595 2.813104 9.695149 31 C 11.223671 6.643168 13.493551 4.244979 10.761141 32 H 4.988759 4.228143 4.855461 5.705233 6.083746 33 H 3.207798 3.877200 6.151043 4.659185 3.883484 34 H 2.656257 4.664657 5.118691 6.069857 4.152248 35 H 6.450333 4.888056 5.757585 4.935857 6.578029 36 H 6.207125 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630460 5.961327 5.385208 7.645657 38 H 3.705614 5.723548 5.158625 5.645206 3.174786 39 H 4.725277 7.342170 3.377251 7.482247 4.343363 40 H 5.098477 8.544140 2.165047 10.014389 6.399774 41 H 5.823983 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005837 5.207020 8.215625 3.156844 43 H 7.684401 1.079839 9.868441 2.952490 8.541115 44 H 3.142669 8.543817 6.312704 8.506353 1.081126 45 H 9.044444 2.739168 11.398096 2.167362 9.464732 46 H 7.355920 4.052178 8.908175 2.149809 7.012051 47 H 10.756791 5.081670 13.250627 3.414228 10.792886 48 H 9.401408 5.912174 11.199392 3.414594 8.738127 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831301 6.158581 8.101230 7.540696 8.419296 33 H 5.748490 4.955038 6.845154 6.191581 7.043437 34 H 7.105773 6.517329 8.320314 7.822368 8.644708 35 H 6.274518 4.732304 7.219799 5.922356 7.075724 36 H 7.724101 6.403927 8.788617 7.649002 8.763131 37 H 6.545843 5.588498 7.650706 6.845972 7.788861 38 H 6.976200 5.284904 7.825307 6.356788 7.562085 39 H 8.873772 7.083559 9.761690 8.160690 9.451006 40 H 11.185449 10.275714 12.424301 11.608917 12.626334 41 H 11.282034 9.554941 12.219788 10.638454 11.933703 42 H 9.200124 8.519048 10.305978 9.700984 10.541356 43 H 2.926828 4.330352 4.266013 5.333068 5.313736 44 H 9.627651 8.138472 10.322369 8.943337 10.013878 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360245 3.261287 0.000000 34 H 10.004859 2.627892 1.778622 0.000000 35 H 8.321062 3.063828 4.280476 4.770096 0.000000 36 H 10.046848 2.501897 4.734407 4.553632 1.775594 37 H 9.103454 2.479984 4.867472 4.902671 1.773903 38 H 8.727067 4.050847 2.614621 3.474773 3.505338 39 H 10.601279 4.328446 4.554869 4.594173 3.571132 40 H 13.986251 4.506063 6.160590 4.657542 6.465946 41 H 13.081725 5.815113 6.625921 6.127891 5.585107 42 H 11.807052 4.952247 3.590985 2.557400 6.882579 43 H 6.651467 5.161605 4.726985 5.455463 5.940456 44 H 10.980872 7.016896 4.779593 5.204778 7.178612 45 H 4.589836 6.865257 5.949616 7.126956 6.738451 46 H 4.605449 5.591469 4.473869 6.014543 3.875146 47 H 2.681002 8.979101 7.730190 9.157815 8.238952 48 H 2.681836 8.067395 6.681190 8.342858 6.136886 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188715 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383240 4.731129 43 H 6.825908 5.584487 6.724306 8.405204 9.385452 44 H 7.340231 8.396047 3.701842 4.740042 7.225437 45 H 8.033182 6.757065 7.503329 9.377396 11.222589 46 H 5.574951 4.975941 4.378455 6.068886 9.523833 47 H 9.773756 8.564613 8.853811 10.817857 13.325065 48 H 7.894776 7.258450 6.438894 8.133599 11.950429 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681637 0.000000 44 H 5.907863 4.172553 9.360539 0.000000 45 H 11.718149 9.246253 2.263641 10.105969 0.000000 46 H 8.539462 7.974177 4.802553 7.399666 4.301879 47 H 13.269392 11.114752 4.714019 11.244630 2.454478 48 H 10.582763 10.102257 6.354467 8.905846 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286404135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2237 2083. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2263 2104. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000533 -0.000002220 -0.000001614 2 9 0.000000346 -0.000002018 -0.000000481 3 9 -0.000000022 0.000000394 -0.000000073 4 8 -0.000000193 0.000001039 0.000000415 5 7 -0.000000149 -0.000000923 0.000002172 6 7 0.000000210 -0.000000031 -0.000001037 7 7 -0.000000404 0.000000163 0.000002777 8 7 -0.000000381 -0.000001054 0.000003889 9 7 -0.000000302 0.000002533 -0.000000056 10 6 0.000000015 -0.000000051 0.000000080 11 6 0.000000219 -0.000000358 -0.000001243 12 6 0.000000010 -0.000001079 0.000000977 13 6 0.000000010 0.000000050 0.000000051 14 6 0.000000184 0.000000727 -0.000002106 15 6 0.000000194 -0.000000744 -0.000001200 16 6 0.000000128 -0.000000925 -0.000000234 17 6 -0.000000218 0.000001153 0.000000228 18 6 0.000000308 -0.000000640 -0.000001082 19 6 0.000000140 -0.000000831 -0.000000312 20 6 -0.000000215 0.000001280 0.000000249 21 6 -0.000000186 -0.000001596 0.000002884 22 6 0.000000441 -0.000001822 -0.000001503 23 6 -0.000000031 0.000000285 -0.000000039 24 6 0.000000127 0.000000017 -0.000000900 25 6 -0.000000524 -0.000000026 0.000003836 26 6 0.000000135 -0.000000522 -0.000001115 27 6 -0.000000111 0.000001197 -0.000000428 28 6 0.000000078 0.000000084 -0.000000770 29 6 -0.000000292 0.000001875 -0.000000330 30 6 -0.000000104 0.000001323 -0.000000448 31 6 -0.000000201 0.000001997 -0.000000247 32 1 0.000000355 -0.000001120 -0.000001542 33 1 0.000000001 -0.000001095 0.000001045 34 1 0.000000167 -0.000001973 0.000000693 35 1 0.000000049 0.000001507 -0.000001828 36 1 0.000000153 0.000000991 -0.000002142 37 1 0.000000345 0.000000482 -0.000003018 38 1 -0.000000322 0.000001081 0.000001311 39 1 -0.000000316 0.000001920 0.000000473 40 1 0.000000290 -0.000001610 -0.000000504 41 1 -0.000000339 0.000002143 0.000000424 42 1 -0.000000027 -0.000002501 0.000002624 43 1 0.000000533 -0.000002498 -0.000001600 44 1 -0.000000700 0.000000674 0.000004500 45 1 0.000000393 -0.000001440 -0.000001401 46 1 -0.000000156 0.000001653 -0.000000386 47 1 0.000000192 -0.000000304 -0.000000994 48 1 -0.000000366 0.000002811 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004500 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000017 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= -6.78D-11 DEPred=-1.48D-11 R= 4.59D+00 Trust test= 4.59D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00090 0.00240 0.00311 0.00463 0.00500 Eigenvalues --- 0.00734 0.00961 0.01298 0.01391 0.01473 Eigenvalues --- 0.01746 0.01782 0.01873 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02111 0.02118 0.02129 Eigenvalues --- 0.02136 0.02147 0.02162 0.02176 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02256 0.02390 Eigenvalues --- 0.02445 0.02504 0.02894 0.03776 0.04256 Eigenvalues --- 0.04757 0.04905 0.05393 0.05505 0.05517 Eigenvalues --- 0.05620 0.05838 0.05870 0.06517 0.07212 Eigenvalues --- 0.08009 0.08254 0.08276 0.09418 0.12485 Eigenvalues --- 0.14246 0.15342 0.15362 0.15980 0.15992 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16010 Eigenvalues --- 0.16025 0.16079 0.16119 0.16205 0.17193 Eigenvalues --- 0.18097 0.18926 0.19729 0.20317 0.21963 Eigenvalues --- 0.22356 0.22714 0.22987 0.23919 0.23953 Eigenvalues --- 0.24069 0.24351 0.24866 0.24956 0.25008 Eigenvalues --- 0.25209 0.25418 0.25766 0.26038 0.26373 Eigenvalues --- 0.26811 0.27688 0.28507 0.29274 0.30670 Eigenvalues --- 0.31198 0.31671 0.32796 0.34295 0.34420 Eigenvalues --- 0.34545 0.34660 0.34712 0.34832 0.35106 Eigenvalues --- 0.35229 0.35434 0.35478 0.35493 0.35534 Eigenvalues --- 0.35618 0.35669 0.35728 0.35923 0.36069 Eigenvalues --- 0.36155 0.40797 0.41038 0.41433 0.41531 Eigenvalues --- 0.41969 0.42760 0.43949 0.44281 0.44991 Eigenvalues --- 0.45623 0.46138 0.46425 0.46862 0.47157 Eigenvalues --- 0.47166 0.48060 0.48482 0.49359 0.50627 Eigenvalues --- 0.51295 0.53012 0.53679 0.55021 0.59445 Eigenvalues --- 0.62172 0.63181 1.25489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.85638885D-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: 0.74498 0.25502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 -0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 -0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 -0.00000 0.00000 0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 0.00000 0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 0.00000 -0.00000 0.00000 2.45521 R11 2.61690 -0.00000 -0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 0.00000 0.00000 2.50791 R13 2.50810 0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 0.00000 0.00000 -0.00000 0.00000 2.97139 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 2.90990 0.00000 -0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 -0.00000 0.00000 -0.00000 2.85796 R21 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 -0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 -0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 -0.00000 0.00000 2.06091 R27 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 -0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 -0.00000 0.00000 0.00000 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3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 -0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.380504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788633 2.573321 2 9 0 -3.574814 -1.117924 1.751758 3 9 0 -7.052548 -1.122860 -1.405407 4 8 0 -0.882031 0.262062 -1.288566 5 7 0 -2.111501 2.063635 0.702098 6 7 0 1.548882 -1.025124 0.243732 7 7 0 -1.791313 2.766980 -0.420126 8 7 0 -3.438895 3.816355 0.722290 9 7 0 8.657587 1.019054 -1.649283 10 6 0 -1.570866 -0.221841 -0.151415 11 6 0 -0.894436 -1.581161 0.257373 12 6 0 -1.432238 0.809482 1.004709 13 6 0 -3.057710 -0.467873 -0.480329 14 6 0 -0.816474 -2.551471 -0.935759 15 6 0 0.477238 -1.408288 0.870464 16 6 0 -3.986465 -0.899731 0.471613 17 6 0 -3.548647 -0.270451 -1.777058 18 6 0 2.662381 -0.996689 1.066524 19 6 0 -5.327288 -1.127109 0.195720 20 6 0 -4.886923 -0.485082 -2.106416 21 6 0 -3.094683 2.706115 1.362933 22 6 0 2.421632 -1.379287 2.364919 23 6 0 -5.754505 -0.909981 -1.108743 24 6 0 3.956494 -0.572111 0.501940 25 6 0 -2.618357 3.803196 -0.360758 26 6 0 5.141214 -0.601645 1.260320 27 6 0 4.020733 -0.122707 -0.829245 28 6 0 6.349483 -0.193872 0.713199 29 6 0 5.224561 0.286984 -1.387280 30 6 0 6.400547 0.255135 -0.618695 31 6 0 7.645243 0.676359 -1.187529 32 1 0 -1.536838 -2.021097 1.024847 33 1 0 -0.372161 1.022281 1.156664 34 1 0 -1.858024 0.424824 1.930456 35 1 0 -0.164092 -2.148539 -1.711276 36 1 0 -1.808306 -2.720575 -1.361893 37 1 0 -0.415542 -3.514105 -0.607312 38 1 0 -1.063161 1.220982 -1.357154 39 1 0 -2.850962 0.053145 -2.539707 40 1 0 -6.007480 -1.459896 0.969964 41 1 0 -5.254768 -0.328869 -3.113861 42 1 0 -3.515333 2.339364 2.288449 43 1 0 3.110587 -1.440104 3.194192 44 1 0 -2.621735 4.570512 -1.122366 45 1 0 5.125897 -0.950400 2.287115 46 1 0 3.111275 -0.098590 -1.417191 47 1 0 7.255680 -0.222315 1.308147 48 1 0 5.260997 0.632679 -2.414600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461953 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670478 4.289407 6.325105 0.000000 5 N 5.155844 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148670 4.811334 7 N 6.018285 4.794834 6.616814 2.802783 1.362572 8 N 7.243391 5.042359 6.479308 4.818100 2.198728 9 N 9.386002 12.874991 15.857352 9.576401 11.072191 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743449 2.977181 6.413306 2.421054 1.458038 13 C 5.063444 2.381633 4.152530 2.433030 2.949911 14 C 3.921544 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437765 5.682284 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043235 3.873627 6.163558 4.230800 1.347638 22 C 1.724666 6.033377 10.200059 5.191933 5.930260 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226192 6.618746 25 C 7.161401 5.440124 6.709648 4.051578 2.100627 26 C 4.725931 8.745125 12.492622 6.597142 7.747078 27 C 4.998995 8.083586 11.133275 4.939242 6.688004 28 C 6.103597 10.021185 13.600219 7.517295 8.756981 29 C 6.319292 9.447557 12.357807 6.107440 7.831973 30 C 6.796327 10.344669 13.546349 7.313325 8.801712 31 C 8.224167 11.736633 14.809110 8.537930 10.034405 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344887 3.897640 7.469498 2.610948 2.077584 34 H 3.487528 2.315031 6.364462 3.367663 2.063690 35 H 4.397714 4.968681 6.971112 2.550513 5.230601 36 H 4.790285 3.922226 5.482395 3.124017 5.219258 37 H 3.804450 4.613880 7.099638 3.865379 5.975117 38 H 5.275190 4.630789 6.431849 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949257 3.499202 6.176039 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239670 6.764387 44 H 8.094935 6.444165 7.219883 4.649402 3.142203 45 H 4.455564 8.718775 12.727096 7.095826 7.998539 46 H 4.930760 7.468940 10.215311 4.011622 6.036887 47 H 6.801284 10.876512 14.591084 8.555692 9.661105 48 H 7.141970 9.924450 12.478934 6.256365 8.131124 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635172 10.665157 12.640179 0.000000 10 C 3.245648 3.008962 4.534304 10.411757 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582169 2.447629 3.625978 10.435141 1.555464 13 C 4.696327 3.474429 4.466117 11.866996 1.542537 14 C 3.052186 5.431584 7.083461 10.149659 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754380 12.963486 2.585114 17 C 5.535153 3.762376 4.791740 12.274823 2.560604 18 C 1.384802 6.017534 7.778783 6.883409 4.472600 19 C 6.877094 5.295878 5.318002 14.268384 3.879526 20 C 6.872730 4.796069 5.347964 13.635437 3.858439 21 C 6.061143 2.209475 1.327229 12.248897 3.631556 22 C 2.320896 6.534287 8.002418 7.794420 4.859183 23 C 7.428452 5.449874 5.572520 14.550661 4.346590 24 C 2.463430 6.710962 8.602265 5.409236 5.576852 25 C 6.406556 1.327129 1.358841 11.685831 4.164370 26 C 3.757345 7.888692 9.665737 4.843277 6.869445 27 C 2.841774 6.503656 8.577267 4.845255 5.633406 28 C 4.894604 8.736339 10.578012 3.518502 7.967451 29 C 4.229946 7.503882 9.589693 3.519977 6.925612 30 C 5.091316 8.570610 10.549652 2.596134 7.999331 31 C 6.489158 9.695782 11.677547 1.164258 9.317563 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952239 2.746676 4.171377 9.455670 2.166981 34 H 4.068709 3.318943 3.932086 11.124105 2.198823 35 H 2.831678 5.336407 7.226793 9.373340 2.850324 36 H 4.089413 5.567806 7.052240 11.117658 2.786629 37 H 3.283026 6.432714 8.040158 10.195925 3.518752 38 H 3.798762 1.948932 4.087072 9.727233 1.947641 39 H 5.316844 3.602829 5.014781 11.583287 2.723637 40 H 7.603620 6.129836 5.873482 15.101981 4.740655 41 H 7.618914 5.369917 5.932649 14.054021 4.728495 42 H 6.414586 3.239055 2.154112 12.861918 4.036540 43 H 3.363977 7.402126 8.754220 7.763757 5.881603 44 H 7.111358 2.106056 2.153894 11.836960 5.001372 45 H 4.120198 8.306374 9.926041 5.643298 7.164068 46 H 2.461342 5.765501 7.925207 5.662558 4.851786 47 H 5.860463 9.683537 11.446747 3.500390 8.946409 48 H 4.857452 7.633363 9.780797 3.503115 7.247522 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636075 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585697 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196324 6.728068 8.382728 6.642185 4.749246 27 C 5.240869 5.828143 7.095438 5.413761 4.134983 28 C 7.389635 7.851552 9.486563 7.721934 5.998567 29 C 6.605829 7.092784 8.365906 6.689903 5.523444 30 C 7.573392 8.018433 9.486861 7.750030 6.330100 31 C 8.950434 9.339395 10.787151 9.059963 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756679 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521932 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384522 6.910201 8.652341 6.947094 4.881249 46 H 4.587799 5.228165 6.250637 4.655707 3.726503 47 H 8.329164 8.754233 10.470194 8.695961 6.895315 48 H 7.066108 7.518133 8.611244 7.018649 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350353 6.851453 4.586995 5.043039 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220473 25 C 4.968106 4.412023 7.277515 5.652954 5.155874 26 C 9.166539 9.211354 2.517584 10.535608 10.578848 27 C 8.149307 7.629920 2.490562 9.457530 9.006043 28 C 10.362838 10.206871 3.789996 11.725430 11.588436 29 C 9.471366 8.799536 3.772762 10.763228 10.166383 30 C 10.507736 10.030180 4.287297 11.837060 11.409128 31 C 11.854680 11.249318 5.719157 13.170135 12.619369 32 H 2.750309 3.868178 4.322567 3.981730 4.836033 33 H 4.150496 4.513086 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598084 5.022783 36 H 3.379584 3.033851 5.371781 4.165156 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604957 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831210 7.126465 4.436117 5.401258 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858909 4.972194 7.981658 6.443622 5.626585 45 H 9.291596 9.603517 2.749708 10.661812 10.944231 46 H 7.388323 6.671851 2.678978 8.652669 8.037137 47 H 11.293560 11.236293 4.664379 12.664408 12.616302 48 H 9.807857 8.878735 4.639598 11.046376 10.213944 21 22 23 24 25 21 C 0.000000 22 C 6.937162 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823502 2.545196 9.849465 0.000000 25 C 2.097994 7.725861 5.710424 7.944572 0.000000 26 C 8.875912 3.036609 11.154561 1.406973 9.068708 27 C 7.964736 3.786660 9.810871 1.406464 7.727205 28 C 9.900725 4.422827 12.261273 2.431890 9.876846 29 C 9.089867 4.971103 11.047633 2.432116 8.656145 30 C 10.004677 5.234984 12.220595 2.813104 9.695148 31 C 11.223671 6.643168 13.493551 4.244980 10.761140 32 H 4.988759 4.228144 4.855461 5.705233 6.083746 33 H 3.207799 3.877201 6.151043 4.659185 3.883484 34 H 2.656257 4.664658 5.118691 6.069857 4.152248 35 H 6.450333 4.888055 5.757585 4.935857 6.578029 36 H 6.207125 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630460 5.961327 5.385208 7.645657 38 H 3.705614 5.723548 5.158625 5.645206 3.174786 39 H 4.725277 7.342170 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014389 6.399774 41 H 5.823982 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005838 5.207019 8.215625 3.156844 43 H 7.684401 1.079839 9.868441 2.952490 8.541116 44 H 3.142669 8.543818 6.312704 8.506353 1.081126 45 H 9.044454 2.739169 11.398097 2.167362 9.464743 46 H 7.355908 4.052178 8.908173 2.149809 7.012037 47 H 10.756799 5.081670 13.250628 3.414228 10.792895 48 H 9.401398 5.912174 11.199390 3.414594 8.738115 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831301 6.158581 8.101230 7.540697 8.419296 33 H 5.748495 4.955032 6.845158 6.191576 7.043436 34 H 7.105777 6.517324 8.320317 7.822364 8.644708 35 H 6.274515 4.732307 7.219797 5.922358 7.075724 36 H 7.724098 6.403930 8.788615 7.649005 8.763131 37 H 6.545839 5.588502 7.650703 6.845976 7.788862 38 H 6.976203 5.284900 7.825309 6.356784 7.562085 39 H 8.873773 7.083558 9.761691 8.160689 9.451006 40 H 11.185450 10.275713 12.424302 11.608916 12.626334 41 H 11.282035 9.554940 12.219789 10.638453 11.933704 42 H 9.200130 8.519043 10.305983 9.700979 10.541355 43 H 2.926828 4.330351 4.266013 5.333068 5.313736 44 H 9.627658 8.138465 10.322374 8.943330 10.013878 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360244 3.261287 0.000000 34 H 10.004858 2.627892 1.778622 0.000000 35 H 8.321063 3.063828 4.280476 4.770096 0.000000 36 H 10.046848 2.501897 4.734407 4.553632 1.775594 37 H 9.103455 2.479984 4.867472 4.902670 1.773903 38 H 8.727067 4.050847 2.614621 3.474773 3.505338 39 H 10.601279 4.328446 4.554870 4.594173 3.571132 40 H 13.986251 4.506062 6.160590 4.657541 6.465946 41 H 13.081725 5.815113 6.625921 6.127891 5.585107 42 H 11.807051 4.952247 3.590985 2.557400 6.882579 43 H 6.651466 5.161605 4.726986 5.455464 5.940456 44 H 10.980871 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865256 5.949624 7.126963 6.738446 46 H 4.605449 5.591470 4.473859 6.014536 3.875153 47 H 2.681002 8.979100 7.730196 9.157820 8.238949 48 H 2.681836 8.067396 6.681182 8.342852 6.136891 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546179 6.312419 4.801835 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383240 4.731128 43 H 6.825908 5.584487 6.724306 8.405204 9.385452 44 H 7.340231 8.396047 3.701842 4.740042 7.225437 45 H 8.033178 6.757058 7.503335 9.377398 11.222591 46 H 5.574956 4.975950 4.378447 6.068883 9.523831 47 H 9.773753 8.564607 8.853815 10.817859 13.325066 48 H 7.894780 7.258457 6.438888 8.133597 11.950428 41 42 43 44 45 41 H 0.000000 42 H 6.271367 0.000000 43 H 10.535916 7.681638 0.000000 44 H 5.907863 4.172553 9.360540 0.000000 45 H 11.718150 9.246264 2.263642 10.105980 0.000000 46 H 8.539461 7.974166 4.802553 7.399652 4.301879 47 H 13.269394 11.114760 4.714019 11.244639 2.454478 48 H 10.582762 10.102248 6.354467 8.905834 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286567568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1285. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2055 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2559 2105. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 2 cycles NFock= 2 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 0.000000575 -0.000002207 -0.000001629 2 9 0.000000353 -0.000002025 -0.000000453 3 9 0.000000046 0.000000407 -0.000000056 4 8 -0.000000188 0.000001013 0.000000394 5 7 -0.000000070 -0.000000988 0.000002141 6 7 0.000000393 0.000000032 -0.000001087 7 7 -0.000000416 0.000000204 0.000002745 8 7 -0.000000329 -0.000001049 0.000003820 9 7 -0.000000269 0.000002542 -0.000000070 10 6 0.000000070 -0.000000034 0.000000088 11 6 0.000000216 -0.000000358 -0.000001278 12 6 0.000000003 -0.000001080 0.000000989 13 6 0.000000085 0.000000056 0.000000079 14 6 0.000000186 0.000000713 -0.000002104 15 6 0.000000021 -0.000000819 -0.000001085 16 6 0.000000024 -0.000000965 -0.000000173 17 6 -0.000000298 0.000001165 0.000000111 18 6 0.000000476 -0.000000638 -0.000000959 19 6 0.000000119 -0.000000821 -0.000000373 20 6 -0.000000259 0.000001261 0.000000294 21 6 -0.000000265 -0.000001521 0.000002902 22 6 0.000000442 -0.000001784 -0.000001653 23 6 -0.000000032 0.000000286 -0.000000050 24 6 0.000000162 0.000000013 -0.000000865 25 6 -0.000000563 -0.000000034 0.000003904 26 6 -0.000000115 -0.000000524 -0.000001198 27 6 -0.000000189 0.000001095 -0.000000213 28 6 -0.000000001 -0.000000022 -0.000000435 29 6 -0.000000578 0.000001860 -0.000000512 30 6 -0.000000092 0.000001315 -0.000000418 31 6 0.000000081 0.000002096 -0.000000381 32 1 0.000000344 -0.000001120 -0.000001531 33 1 0.000000017 -0.000001095 0.000001043 34 1 0.000000157 -0.000001983 0.000000709 35 1 0.000000060 0.000001519 -0.000001842 36 1 0.000000140 0.000000993 -0.000002145 37 1 0.000000347 0.000000482 -0.000003014 38 1 -0.000000333 0.000001106 0.000001313 39 1 -0.000000293 0.000001929 0.000000470 40 1 0.000000303 -0.000001608 -0.000000508 41 1 -0.000000324 0.000002145 0.000000436 42 1 -0.000000033 -0.000002522 0.000002652 43 1 0.000000485 -0.000002496 -0.000001649 44 1 -0.000000693 0.000000660 0.000004507 45 1 0.000000421 -0.000001397 -0.000001447 46 1 -0.000000115 0.000001649 -0.000000414 47 1 0.000000255 -0.000000272 -0.000000992 48 1 -0.000000322 0.000002821 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004507 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000062 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 DE= 5.00D-12 DEPred=-1.38D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00240 0.00336 0.00430 0.00500 Eigenvalues --- 0.00744 0.00960 0.01299 0.01394 0.01472 Eigenvalues --- 0.01746 0.01789 0.01874 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02112 0.02118 0.02129 Eigenvalues --- 0.02136 0.02146 0.02162 0.02177 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02257 0.02390 Eigenvalues --- 0.02445 0.02501 0.02895 0.03776 0.04283 Eigenvalues --- 0.04759 0.04913 0.05406 0.05504 0.05517 Eigenvalues --- 0.05620 0.05824 0.05870 0.06521 0.07212 Eigenvalues --- 0.08001 0.08254 0.08296 0.09417 0.12508 Eigenvalues --- 0.14235 0.15349 0.15372 0.15969 0.15988 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16016 Eigenvalues --- 0.16035 0.16079 0.16122 0.16203 0.17192 Eigenvalues --- 0.18106 0.18923 0.19700 0.20206 0.21963 Eigenvalues --- 0.22354 0.22710 0.23015 0.23913 0.23963 Eigenvalues --- 0.24083 0.24359 0.24873 0.24964 0.25016 Eigenvalues --- 0.25207 0.25415 0.25769 0.26048 0.26370 Eigenvalues --- 0.26823 0.27663 0.28510 0.29278 0.30693 Eigenvalues --- 0.31189 0.31619 0.32614 0.34283 0.34420 Eigenvalues --- 0.34544 0.34654 0.34712 0.34826 0.35106 Eigenvalues --- 0.35259 0.35433 0.35467 0.35533 0.35541 Eigenvalues --- 0.35623 0.35673 0.35725 0.35927 0.36051 Eigenvalues --- 0.36130 0.40855 0.40946 0.41490 0.41757 Eigenvalues --- 0.42097 0.42830 0.43953 0.44246 0.44948 Eigenvalues --- 0.45646 0.46134 0.46395 0.46899 0.47143 Eigenvalues --- 0.47190 0.48163 0.48513 0.49393 0.50758 Eigenvalues --- 0.51296 0.53059 0.53727 0.55024 0.59341 Eigenvalues --- 0.62059 0.63073 1.25512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.93533006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.39334025D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 -0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 0.00000 0.00000 0.00000 2.62617 R35 2.04655 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1.87702 A3 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 0.00000 0.00000 -0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 0.00000 0.00000 0.00000 0.00000 1.87044 A10 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 -0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 0.00000 0.00000 0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 0.00000 0.00000 1.97877 A17 1.85209 -0.00000 0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A19 1.89665 -0.00000 0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.04043 A41 2.16160 -0.00000 0.00000 -0.00000 -0.00000 2.16160 A42 2.13325 -0.00000 0.00000 0.00000 0.00000 2.13325 A43 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A45 1.99830 -0.00000 0.00000 -0.00000 -0.00000 1.99830 A46 2.07621 -0.00000 0.00000 -0.00000 -0.00000 2.07621 A47 2.20867 0.00000 0.00000 0.00000 0.00000 2.20867 A48 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 A49 2.11190 -0.00000 0.00000 0.00000 0.00000 2.11190 A50 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A52 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A55 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A56 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 A57 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A58 2.10459 -0.00000 0.00000 -0.00000 -0.00000 2.10459 A59 2.25134 -0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A61 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A64 2.08811 -0.00000 0.00000 -0.00000 -0.00000 2.08810 A65 2.06964 0.00000 0.00000 -0.00000 -0.00000 2.06964 A66 2.00372 0.00000 0.00000 0.00000 0.00000 2.00372 A67 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A68 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A71 2.07156 -0.00000 0.00000 -0.00000 -0.00000 2.07156 A72 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A75 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A76 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A77 2.09160 -0.00000 0.00000 -0.00000 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-3.09849 0.00000 0.00000 -0.00000 -0.00000 -3.09849 D49 0.04856 -0.00000 0.00000 -0.00000 -0.00000 0.04856 D50 1.12792 -0.00000 0.00000 -0.00000 -0.00000 1.12792 D51 -2.00821 -0.00000 0.00000 -0.00000 -0.00000 -2.00821 D52 -0.98776 0.00000 0.00000 -0.00000 -0.00000 -0.98776 D53 2.15930 0.00000 0.00000 -0.00000 -0.00000 2.15930 D54 1.12767 -0.00000 0.00000 0.00000 0.00000 1.12767 D55 -0.97696 -0.00000 0.00000 0.00000 0.00000 -0.97696 D56 -3.06423 -0.00000 0.00000 0.00000 0.00000 -3.06423 D57 -1.08048 0.00000 0.00000 -0.00000 -0.00000 -1.08048 D58 3.09807 0.00000 0.00000 -0.00000 -0.00000 3.09807 D59 1.01080 0.00000 0.00000 -0.00000 -0.00000 1.01080 D60 -3.12103 -0.00000 0.00000 -0.00000 -0.00000 -3.12103 D61 1.05753 -0.00000 0.00000 -0.00000 -0.00000 1.05752 D62 -1.02974 -0.00000 0.00000 -0.00000 -0.00000 -1.02974 D63 1.96421 -0.00000 0.00000 -0.00001 -0.00001 1.96420 D64 -1.21632 -0.00000 0.00000 -0.00001 -0.00001 -1.21632 D65 -2.13027 -0.00000 0.00000 -0.00001 -0.00001 -2.13028 D66 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0.00000 -0.00001 -0.00001 0.00917 D103 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D104 -3.13314 -0.00000 0.00000 -0.00001 -0.00001 -3.13315 D105 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D108 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D111 3.13459 -0.00000 0.00000 0.00001 0.00001 3.13460 D112 -0.00439 0.00000 0.00000 0.00001 0.00001 -0.00438 D113 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D114 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.429041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759259 -1.788639 2.573309 2 9 0 -3.574812 -1.117940 1.751750 3 9 0 -7.052548 -1.122852 -1.405412 4 8 0 -0.882033 0.262079 -1.288563 5 7 0 -2.111505 2.063631 0.702119 6 7 0 1.548884 -1.025123 0.243724 7 7 0 -1.791321 2.766986 -0.420100 8 7 0 -3.438903 3.816348 0.722329 9 7 0 8.657598 1.019027 -1.649288 10 6 0 -1.570867 -0.221836 -0.151416 11 6 0 -0.894435 -1.581159 0.257359 12 6 0 -1.432239 0.809476 1.004717 13 6 0 -3.057711 -0.467867 -0.480331 14 6 0 -0.816471 -2.551458 -0.935781 15 6 0 0.477239 -1.408290 0.870453 16 6 0 -3.986464 -0.899735 0.471607 17 6 0 -3.548649 -0.270435 -1.777058 18 6 0 2.662382 -0.996688 1.066518 19 6 0 -5.327287 -1.127113 0.195714 20 6 0 -4.886925 -0.485064 -2.106416 21 6 0 -3.094688 2.706103 1.362961 22 6 0 2.421630 -1.379291 2.364911 23 6 0 -5.754505 -0.909973 -1.108748 24 6 0 3.956496 -0.572111 0.501937 25 6 0 -2.618367 3.803200 -0.360721 26 6 0 5.141198 -0.601556 1.260348 27 6 0 4.020754 -0.122800 -0.829278 28 6 0 6.349469 -0.193789 0.713227 29 6 0 5.224584 0.286884 -1.387315 30 6 0 6.400554 0.255122 -0.618699 31 6 0 7.645252 0.676339 -1.187533 32 1 0 -1.536836 -2.021102 1.024829 33 1 0 -0.372162 1.022276 1.156672 34 1 0 -1.858023 0.424809 1.930461 35 1 0 -0.164090 -2.148519 -1.711295 36 1 0 -1.808303 -2.720559 -1.361917 37 1 0 -0.415538 -3.514094 -0.607343 38 1 0 -1.063167 1.220998 -1.357143 39 1 0 -2.850966 0.053170 -2.539705 40 1 0 -6.007478 -1.459908 0.969955 41 1 0 -5.254771 -0.328842 -3.113860 42 1 0 -3.515334 2.339342 2.288475 43 1 0 3.110583 -1.440119 3.194184 44 1 0 -2.621749 4.570523 -1.122322 45 1 0 5.125865 -0.950228 2.287171 46 1 0 3.111310 -0.098750 -1.417247 47 1 0 7.255652 -0.222162 1.308200 48 1 0 5.261036 0.632506 -2.414659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461947 0.000000 3 F 8.791918 4.697057 0.000000 4 O 4.670475 4.289407 6.325105 0.000000 5 N 5.155835 3.655871 6.245740 2.952966 0.000000 6 N 2.575544 5.341818 8.758644 3.148674 4.811339 7 N 6.018278 4.794833 6.616812 2.802783 1.362571 8 N 7.243381 5.042358 6.479306 4.818101 2.198729 9 N 9.386004 12.874997 15.857359 9.576411 11.072213 10 C 3.912606 2.905312 5.695012 1.414839 2.498834 11 C 2.853309 3.103578 6.395093 2.405733 3.868277 12 C 3.743441 2.977182 6.413306 2.421054 1.458037 13 C 5.063439 2.381633 4.152530 2.433030 2.949911 14 C 3.921547 4.109288 6.414837 2.836326 5.065460 15 C 1.767461 4.156934 7.871387 3.049442 4.334071 16 C 5.265851 1.362291 3.601924 3.753066 3.514278 17 C 6.307829 3.629248 3.625197 2.762795 3.695884 18 C 2.553327 6.275893 10.025279 4.437767 5.682283 19 C 6.567848 2.343609 2.353752 4.888069 4.558350 20 C 7.448391 4.124030 2.363918 4.155270 4.699646 21 C 6.043224 3.873627 6.163558 4.230801 1.347639 22 C 1.724666 6.033373 10.200056 5.191931 5.930254 23 C 7.533838 3.602327 1.348422 5.014681 5.039148 24 C 3.999105 7.653794 11.186615 5.226196 6.618750 25 C 7.161393 5.440123 6.709645 4.051578 2.100627 26 C 4.725931 8.745111 12.492617 6.597130 7.747035 27 C 4.998996 8.083603 11.133286 4.939270 6.688069 28 C 6.103597 10.021174 13.600215 7.517286 8.756949 29 C 6.319293 9.447573 12.357818 6.107466 7.832035 30 C 6.796328 10.344673 13.546353 7.313332 8.801728 31 C 8.224168 11.736638 14.809116 8.537940 10.034425 32 H 2.779188 2.344667 6.093932 3.315639 4.137564 33 H 3.344879 3.897641 7.469498 2.610947 2.077584 34 H 3.487517 2.315033 6.364464 3.367663 2.063690 35 H 4.397717 4.968682 6.971113 2.550514 5.230603 36 H 4.790287 3.922227 5.482396 3.124017 5.219258 37 H 3.804456 4.613880 7.099638 3.865380 5.975117 38 H 5.275187 4.630789 6.431846 0.978284 2.459594 39 H 6.524484 4.506888 4.508098 2.342156 3.885637 40 H 6.961864 2.577986 2.616896 5.859721 5.259817 41 H 8.404966 5.207600 2.604084 4.775116 5.492334 42 H 5.949245 3.499202 6.176040 4.903519 2.136183 43 H 2.456761 6.846818 11.160026 6.239670 6.764382 44 H 8.094927 6.444163 7.219878 4.649402 3.142203 45 H 4.455565 8.718749 12.727086 7.095802 7.998455 46 H 4.930761 7.468971 10.215329 4.011676 6.037003 47 H 6.801284 10.876493 14.591077 8.555675 9.661047 48 H 7.141971 9.924476 12.478951 6.256405 8.131223 6 7 8 9 10 6 N 0.000000 7 N 5.096835 0.000000 8 N 6.967562 2.262925 0.000000 9 N 7.635172 10.665185 12.640210 0.000000 10 C 3.245651 3.008961 4.534305 10.411766 0.000000 11 C 2.505827 4.491071 5.985281 10.081547 1.572392 12 C 3.582173 2.447629 3.625978 10.435156 1.555464 13 C 4.696329 3.474428 4.466116 11.867004 1.542537 14 C 3.052185 5.431584 7.083462 10.149652 2.571280 15 C 1.299242 4.923903 6.531075 8.897148 2.578105 16 C 5.541456 4.365621 4.754379 12.963493 2.585114 17 C 5.535156 3.762374 4.791739 12.274832 2.560604 18 C 1.384802 6.017536 7.778783 6.883410 4.472600 19 C 6.877095 5.295876 5.318000 14.268391 3.879526 20 C 6.872733 4.796067 5.347963 13.635445 3.858439 21 C 6.061147 2.209475 1.327229 12.248922 3.631556 22 C 2.320895 6.534283 8.002411 7.794422 4.859181 23 C 7.428454 5.449871 5.572519 14.550668 4.346590 24 C 2.463430 6.710970 8.602271 5.409237 5.576854 25 C 6.406562 1.327129 1.358841 11.685864 4.164370 26 C 3.757347 7.888650 9.665685 4.843278 6.869431 27 C 2.841771 6.503730 8.577345 4.845256 5.633430 28 C 4.894606 8.736308 10.577973 3.518503 7.967441 29 C 4.229943 7.503954 9.589772 3.519978 6.925633 30 C 5.091316 8.570631 10.549673 2.596134 7.999337 31 C 6.489158 9.695807 11.677574 1.164258 9.317570 32 H 3.335231 5.007831 6.146965 10.969037 2.149899 33 H 2.952243 2.746677 4.171377 9.455686 2.166980 34 H 4.068710 3.318943 3.932086 11.124117 2.198823 35 H 2.831677 5.336408 7.226794 9.373333 2.850325 36 H 4.089412 5.567805 7.052239 11.117652 2.786629 37 H 3.283024 6.432714 8.040158 10.195913 3.518752 38 H 3.798769 1.948932 4.087073 9.727252 1.947641 39 H 5.316848 3.602827 5.014781 11.583297 2.723638 40 H 7.603622 6.129835 5.873480 15.101987 4.740655 41 H 7.618917 5.369914 5.932648 14.054029 4.728496 42 H 6.414588 3.239055 2.154113 12.861940 4.036540 43 H 3.363977 7.402124 8.754215 7.763762 5.881601 44 H 7.111365 2.106056 2.153894 11.836997 5.001372 45 H 4.120204 8.306290 9.925938 5.643298 7.164041 46 H 2.461335 5.765634 7.925344 5.662559 4.851831 47 H 5.860465 9.683477 11.446672 3.500391 8.946391 48 H 4.857448 7.633479 9.780924 3.503117 7.247556 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119243 1.398313 3.841587 4.510249 17 C 3.591894 3.658370 1.400536 3.657268 4.950939 18 C 3.694223 4.475709 5.949105 4.304524 2.232198 19 C 4.456472 4.424507 2.458174 4.863795 5.850372 20 C 4.767477 4.825955 2.447544 4.712639 6.203898 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636069 6.240935 4.770099 2.452530 23 C 5.092840 5.109327 2.804116 5.206589 6.557453 24 C 4.960799 5.585699 7.083418 5.363400 3.597253 25 C 5.687291 3.497671 4.295270 6.630174 6.185320 26 C 6.196327 6.728034 8.382717 6.642208 4.749248 27 C 5.240865 5.828191 7.095456 5.413730 4.134981 28 C 7.389638 7.851528 9.486555 7.721951 5.998568 29 C 6.605825 7.092829 8.365924 6.689874 5.523443 30 C 7.573392 8.018443 9.486866 7.750024 6.330101 31 C 8.950434 9.339408 10.787158 9.059957 7.743475 32 H 1.093270 2.832582 2.644070 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836907 4.261261 3.152351 35 H 2.175063 4.211254 3.565516 1.090588 2.761280 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238390 2.425685 2.756677 3.803923 3.774677 39 H 3.784522 3.892006 2.134301 3.673667 4.984173 40 H 5.163885 5.107262 3.433453 5.636477 6.485686 41 H 5.652074 5.733253 3.432473 5.420568 7.063702 42 H 5.134674 2.885794 3.969399 6.449777 5.656516 43 H 4.968400 5.521927 7.245356 5.806328 3.512156 44 H 6.536843 4.481596 5.097803 7.349588 7.022897 45 H 6.384530 6.910136 8.652321 6.947138 4.881254 46 H 4.587792 5.228253 6.250671 4.655647 3.726500 47 H 8.329169 8.754189 10.470180 8.695990 6.895318 48 H 7.066103 7.518203 8.611271 7.018603 6.151546 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869517 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204956 2.430216 0.000000 21 C 3.819928 4.350354 6.851452 4.586994 5.043039 22 C 6.699123 7.350489 1.374835 8.050759 8.614371 23 C 2.371412 2.391956 8.693865 1.389707 1.388736 24 C 7.949772 7.849332 1.474364 9.305398 9.220476 25 C 4.968104 4.412021 7.277516 5.652951 5.155872 26 C 9.166528 9.211347 2.517584 10.535599 10.578843 27 C 8.149323 7.629937 2.490562 9.457543 9.006057 28 C 10.362830 10.206867 3.789996 11.725423 11.588433 29 C 9.471382 8.799552 3.772762 10.763241 10.166397 30 C 10.507740 10.030186 4.287297 11.837064 11.409134 31 C 11.854686 11.249326 5.719158 13.170140 12.619377 32 H 2.750308 3.868177 4.322568 3.981729 4.836031 33 H 4.150496 4.513085 3.645930 5.486035 5.770867 34 H 2.900506 4.133676 4.816753 4.177752 5.128206 35 H 4.575486 3.871274 4.126973 5.598085 5.022785 36 H 3.379585 3.033851 5.371783 4.165157 3.876806 37 H 4.555274 4.658964 4.314248 5.519770 5.604957 38 H 4.048148 2.928876 4.967090 5.109570 4.253608 39 H 3.356395 1.083103 6.671135 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416141 41 H 3.845790 2.168249 8.977911 3.405257 1.083817 42 H 3.743607 4.831211 7.126462 4.436118 5.401260 43 H 7.620533 8.392066 2.219117 8.960271 9.642024 44 H 5.858907 4.972192 7.981660 6.443619 5.626582 45 H 9.291575 9.603503 2.749710 10.661795 10.944220 46 H 7.388352 6.671881 2.678978 8.652693 8.037161 47 H 11.293545 11.236283 4.664379 12.664396 12.616295 48 H 9.807882 8.878760 4.639598 11.046397 10.213965 21 22 23 24 25 21 C 0.000000 22 C 6.937154 0.000000 23 C 5.124450 8.895828 0.000000 24 C 7.823506 2.545196 9.849467 0.000000 25 C 2.097994 7.725856 5.710421 7.944580 0.000000 26 C 8.875863 3.036607 11.154555 1.406973 9.068659 27 C 7.964805 3.786662 9.810884 1.406464 7.727286 28 C 9.900688 4.422826 12.261268 2.431890 9.876809 29 C 9.089935 4.971105 11.047646 2.432117 8.656226 30 C 10.004694 5.234985 12.220600 2.813105 9.695171 31 C 11.223693 6.643170 13.493558 4.244981 10.761169 32 H 4.988758 4.228143 4.855459 5.705233 6.083745 33 H 3.207799 3.877195 6.151043 4.659188 3.883485 34 H 2.656256 4.664649 5.118692 6.069857 4.152248 35 H 6.450334 4.888058 5.757586 4.935857 6.578030 36 H 6.207125 5.794875 4.349118 6.428273 6.649663 37 H 7.053425 4.630464 5.961327 5.385206 7.645657 38 H 3.705614 5.723548 5.158623 5.645214 3.174787 39 H 4.725278 7.342170 3.377251 7.482252 4.343362 40 H 5.098476 8.544136 2.165047 10.014390 6.399772 41 H 5.823983 9.489336 2.146608 9.898515 5.621758 42 H 1.080756 7.005828 5.207020 8.215627 3.156844 43 H 7.684395 1.079838 9.868438 2.952491 8.541113 44 H 3.142668 8.543814 6.312701 8.506363 1.081126 45 H 9.044358 2.739166 11.398085 2.167362 9.464647 46 H 7.356029 4.052180 8.908195 2.149809 7.012179 47 H 10.756731 5.081669 13.250619 3.414228 10.792825 48 H 9.401507 5.912177 11.199410 3.414594 8.738247 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406471 1.405234 0.000000 31 C 3.727657 3.728801 2.459485 2.459923 1.431877 32 H 6.831305 6.158577 8.101233 7.540692 8.419296 33 H 5.748454 4.955089 6.845128 6.191627 7.043447 34 H 7.105742 6.517366 8.320291 7.822403 8.644715 35 H 6.274539 4.732273 7.219815 5.922327 7.075719 36 H 7.724119 6.403902 8.788631 7.648978 8.763126 37 H 6.545874 5.588454 7.650729 6.845931 7.788853 38 H 6.976182 5.284949 7.825294 6.356831 7.562099 39 H 8.873767 7.083576 9.761688 8.160707 9.451013 40 H 11.185441 10.275726 12.424295 11.608929 12.626338 41 H 11.282031 9.554953 12.219788 10.638466 11.933710 42 H 9.200080 8.519105 10.305945 9.701041 10.541369 43 H 2.926826 4.330356 4.266013 5.333073 5.313740 44 H 9.627609 8.138550 10.322338 8.943418 10.013903 45 H 1.084515 3.408542 2.132300 3.878406 3.394375 46 H 3.397466 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413374 1.084536 2.160183 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360258 3.261288 0.000000 34 H 10.004869 2.627892 1.778622 0.000000 35 H 8.321056 3.063828 4.280476 4.770096 0.000000 36 H 10.046842 2.501897 4.734407 4.553632 1.775594 37 H 9.103444 2.479984 4.867472 4.902670 1.773904 38 H 8.727084 4.050847 2.614621 3.474774 3.505340 39 H 10.601288 4.328445 4.554869 4.594174 3.571134 40 H 13.986256 4.506061 6.160591 4.657543 6.465947 41 H 13.081732 5.815112 6.625921 6.127892 5.585109 42 H 11.807070 4.952245 3.590985 2.557399 6.882579 43 H 6.651471 5.161604 4.726982 5.455456 5.940458 44 H 10.980903 7.016895 4.779593 5.204777 7.178614 45 H 4.589836 6.865266 5.949547 7.126897 6.738491 46 H 4.605449 5.591461 4.473963 6.014611 3.875082 47 H 2.681002 8.979105 7.730145 9.157775 8.238979 48 H 2.681837 8.067389 6.681261 8.342913 6.136840 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837636 0.000000 39 H 3.188715 4.731882 2.441003 0.000000 40 H 4.965877 6.162576 6.086777 4.956883 0.000000 41 H 4.546180 6.312419 4.801832 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383241 4.731129 43 H 6.825909 5.584489 6.724308 8.405204 9.385448 44 H 7.340230 8.396047 3.701842 4.740041 7.225433 45 H 8.033219 6.757127 7.503291 9.377386 11.222574 46 H 5.574903 4.975860 4.378540 6.068915 9.523854 47 H 9.773781 8.564653 8.853785 10.817851 13.325053 48 H 7.894736 7.258386 6.438960 8.133624 11.950448 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535915 7.681628 0.000000 44 H 5.907859 4.172553 9.360538 0.000000 45 H 11.718142 9.246167 2.263632 10.105882 0.000000 46 H 8.539482 7.974277 4.802559 7.399801 4.301879 47 H 13.269388 11.114692 4.714017 11.244568 2.454477 48 H 10.582781 10.102348 6.354474 8.905976 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691964 0.0622137 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2283306923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3146 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1456 731. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 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 0.000000433 -0.000002303 -0.000001429 2 9 0.000000286 -0.000002007 -0.000000563 3 9 -0.000000342 0.000000344 -0.000000171 4 8 -0.000000245 0.000001082 0.000000456 5 7 -0.000000492 -0.000000732 0.000002336 6 7 -0.000000460 -0.000000222 -0.000000822 7 7 -0.000000416 0.000000073 0.000002939 8 7 -0.000000489 -0.000001083 0.000004042 9 7 -0.000000689 0.000002412 0.000000119 10 6 -0.000000159 -0.000000169 0.000000137 11 6 0.000000177 -0.000000320 -0.000001138 12 6 0.000000035 -0.000001091 0.000000900 13 6 -0.000000257 0.000000016 -0.000000063 14 6 0.000000180 0.000000788 -0.000002113 15 6 0.000000881 -0.000000437 -0.000001762 16 6 0.000000588 -0.000000776 -0.000000408 17 6 -0.000000001 0.000001132 0.000000564 18 6 -0.000000161 -0.000000677 -0.000001404 19 6 0.000000031 -0.000000870 -0.000000243 20 6 -0.000000069 0.000001343 0.000000108 21 6 0.000000176 -0.000001951 0.000002870 22 6 0.000000339 -0.000001943 -0.000001071 23 6 0.000000141 0.000000290 0.000000119 24 6 0.000000001 0.000000024 -0.000001037 25 6 -0.000000386 0.000000056 0.000003533 26 6 0.000000813 -0.000000468 -0.000000904 27 6 0.000000063 0.000001439 -0.000001000 28 6 0.000000226 0.000000323 -0.000001495 29 6 0.000000318 0.000001885 0.000000076 30 6 -0.000000343 0.000001266 -0.000000401 31 6 -0.000000249 0.000001974 -0.000000220 32 1 0.000000414 -0.000001151 -0.000001544 33 1 -0.000000032 -0.000001062 0.000001065 34 1 0.000000174 -0.000001964 0.000000644 35 1 0.000000022 0.000001483 -0.000001793 36 1 0.000000196 0.000000992 -0.000002138 37 1 0.000000346 0.000000481 -0.000003037 38 1 -0.000000233 0.000001051 0.000001272 39 1 -0.000000366 0.000001892 0.000000507 40 1 0.000000283 -0.000001624 -0.000000462 41 1 -0.000000387 0.000002140 0.000000382 42 1 -0.000000025 -0.000002422 0.000002529 43 1 0.000000712 -0.000002476 -0.000001451 44 1 -0.000000733 0.000000752 0.000004466 45 1 0.000000306 -0.000001545 -0.000001226 46 1 -0.000000242 0.000001637 -0.000000338 47 1 0.000000077 -0.000000346 -0.000000984 48 1 -0.000000442 0.000002766 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004466 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000636 RMS 0.000000117 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= 5.46D-11 DEPred=-1.43D-11 R=-3.82D+00 Trust test=-3.82D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00240 0.00315 0.00463 0.00503 Eigenvalues --- 0.00731 0.00961 0.01299 0.01395 0.01473 Eigenvalues --- 0.01746 0.01777 0.01873 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02111 0.02118 0.02129 Eigenvalues --- 0.02136 0.02147 0.02162 0.02177 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02257 0.02390 Eigenvalues --- 0.02445 0.02506 0.02894 0.03777 0.04259 Eigenvalues --- 0.04746 0.04894 0.05373 0.05501 0.05517 Eigenvalues --- 0.05621 0.05846 0.05879 0.06515 0.07209 Eigenvalues --- 0.08008 0.08252 0.08259 0.09419 0.12465 Eigenvalues --- 0.14236 0.15250 0.15363 0.15983 0.15989 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16020 Eigenvalues --- 0.16024 0.16077 0.16119 0.16211 0.17191 Eigenvalues --- 0.18101 0.18912 0.19733 0.20283 0.21967 Eigenvalues --- 0.22353 0.22717 0.22897 0.23907 0.23937 Eigenvalues --- 0.24049 0.24373 0.24839 0.24938 0.25004 Eigenvalues --- 0.25213 0.25419 0.25764 0.26031 0.26374 Eigenvalues --- 0.26806 0.27694 0.28493 0.29272 0.30643 Eigenvalues --- 0.31230 0.31671 0.32716 0.34269 0.34416 Eigenvalues --- 0.34546 0.34660 0.34713 0.34834 0.35098 Eigenvalues --- 0.35181 0.35438 0.35467 0.35510 0.35533 Eigenvalues --- 0.35625 0.35676 0.35729 0.35920 0.36100 Eigenvalues --- 0.36131 0.40801 0.41029 0.41422 0.41657 Eigenvalues --- 0.41934 0.42743 0.43933 0.44390 0.45024 Eigenvalues --- 0.45641 0.46138 0.46470 0.46817 0.47148 Eigenvalues --- 0.47191 0.48026 0.48545 0.49464 0.50575 Eigenvalues --- 0.51299 0.53010 0.53676 0.55025 0.59437 Eigenvalues --- 0.62156 0.63383 1.25666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.07404645D-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: 0.31003 0.68997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 0.00000 -0.00000 0.00000 3.25915 R3 2.57436 -0.00000 -0.00000 0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 0.00000 0.00000 1.84869 R7 2.57489 -0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 0.00000 -0.00000 0.00000 -0.00000 2.61690 R12 2.50791 0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 -0.00000 0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 -0.00000 -0.00000 2.97139 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 2.90990 -0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 -0.00000 -0.00000 0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 -0.00000 0.00000 0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 -0.00000 0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 -0.00000 0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 0.00000 -0.00000 2.06091 R27 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R28 2.06602 -0.00000 -0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 0.00000 0.00000 -0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 -0.00000 0.00000 2.78614 R34 2.62617 0.00000 -0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04233 -0.00000 -0.00000 0.00000 -0.00000 2.04233 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 -0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 -0.00000 0.00000 2.65783 R42 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 -0.00000 -0.00000 0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 -0.00000 -0.00000 0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 -0.00000 0.00000 2.04700 R47 2.65784 -0.00000 -0.00000 0.00000 -0.00000 2.65784 R48 2.04926 -0.00000 -0.00000 0.00000 -0.00000 2.04926 R49 2.65551 -0.00000 -0.00000 0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 -0.00000 0.00000 -0.00000 2.04948 R51 2.70585 -0.00000 -0.00000 0.00000 -0.00000 2.70585 A1 1.55710 -0.00000 -0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 0.00000 0.00000 0.00000 0.00000 1.87702 A3 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 0.00000 0.00000 -0.00000 0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 -0.00000 0.00000 -0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 -0.00000 -0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A11 1.93099 0.00000 -0.00000 0.00000 -0.00000 1.93099 A12 1.91943 0.00000 -0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 -0.00000 -0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 -0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 -0.00000 -0.00000 0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 -0.00000 0.00000 -0.00000 0.00000 1.86957 A21 1.95469 -0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 -0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A24 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A25 1.94201 0.00000 -0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 -0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 -0.00000 -0.00000 0.00000 -0.00000 2.14637 A28 2.10926 -0.00000 -0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 0.00000 0.00000 0.00000 0.00000 2.02754 A30 1.92673 -0.00000 -0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 -0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89607 -0.00000 -0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 -0.00000 -0.00000 0.00000 -0.00000 1.88996 A36 1.97861 0.00000 0.00000 -0.00000 0.00000 1.97861 A37 2.10678 -0.00000 -0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 -0.00000 -0.00000 0.00000 0.00000 2.19722 A39 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A40 2.04043 -0.00000 -0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 0.00000 0.00000 0.00000 0.00000 2.16160 A42 2.13325 0.00000 -0.00000 -0.00000 -0.00000 2.13325 A43 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09180 -0.00000 0.00000 0.00000 0.00000 2.09180 A45 1.99830 0.00000 0.00000 -0.00000 0.00000 1.99830 A46 2.07621 0.00000 0.00000 -0.00000 0.00000 2.07621 A47 2.20867 -0.00000 -0.00000 0.00000 -0.00000 2.20867 A48 2.04661 -0.00000 -0.00000 -0.00000 -0.00000 2.04661 A49 2.11190 0.00000 -0.00000 -0.00000 -0.00000 2.11190 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06786 -0.00000 -0.00000 0.00000 -0.00000 2.06786 A52 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 0.00000 0.00000 -0.00000 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3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 -0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.344853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788634 2.573317 2 9 0 -3.574813 -1.117930 1.751755 3 9 0 -7.052548 -1.122858 -1.405408 4 8 0 -0.882032 0.262067 -1.288565 5 7 0 -2.111503 2.063634 0.702104 6 7 0 1.548882 -1.025124 0.243730 7 7 0 -1.791315 2.766981 -0.420118 8 7 0 -3.438897 3.816353 0.722301 9 7 0 8.657591 1.019045 -1.649285 10 6 0 -1.570867 -0.221840 -0.151415 11 6 0 -0.894436 -1.581160 0.257369 12 6 0 -1.432239 0.809480 1.004712 13 6 0 -3.057711 -0.467871 -0.480330 14 6 0 -0.816473 -2.551467 -0.935766 15 6 0 0.477238 -1.408288 0.870461 16 6 0 -3.986465 -0.899733 0.471611 17 6 0 -3.548647 -0.270446 -1.777058 18 6 0 2.662381 -0.996689 1.066522 19 6 0 -5.327288 -1.127111 0.195718 20 6 0 -4.886924 -0.485077 -2.106416 21 6 0 -3.094685 2.706112 1.362941 22 6 0 2.421631 -1.379288 2.364916 23 6 0 -5.754505 -0.909979 -1.108744 24 6 0 3.956495 -0.572111 0.501939 25 6 0 -2.618359 3.803197 -0.360747 26 6 0 5.141209 -0.601618 1.260328 27 6 0 4.020739 -0.122736 -0.829255 28 6 0 6.349478 -0.193846 0.713208 29 6 0 5.224568 0.286953 -1.387291 30 6 0 6.400549 0.255131 -0.618697 31 6 0 7.645246 0.676353 -1.187530 32 1 0 -1.536837 -2.021099 1.024841 33 1 0 -0.372162 1.022279 1.156667 34 1 0 -1.858025 0.424819 1.930457 35 1 0 -0.164091 -2.148532 -1.711282 36 1 0 -1.808305 -2.720570 -1.361901 37 1 0 -0.415540 -3.514101 -0.607322 38 1 0 -1.063163 1.220987 -1.357150 39 1 0 -2.850964 0.053154 -2.539706 40 1 0 -6.007479 -1.459901 0.969961 41 1 0 -5.254769 -0.328860 -3.113860 42 1 0 -3.515334 2.339358 2.288457 43 1 0 3.110585 -1.440108 3.194190 44 1 0 -2.621738 4.570516 -1.122353 45 1 0 5.125887 -0.950347 2.287132 46 1 0 3.111286 -0.098640 -1.417209 47 1 0 7.255671 -0.222267 1.308163 48 1 0 5.261009 0.632625 -2.414618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461951 0.000000 3 F 8.791921 4.697057 0.000000 4 O 4.670476 4.289407 6.325105 0.000000 5 N 5.155841 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341818 8.758643 3.148671 4.811336 7 N 6.018282 4.794835 6.616814 2.802783 1.362572 8 N 7.243388 5.042361 6.479308 4.818100 2.198729 9 N 9.386003 12.874993 15.857355 9.576405 11.072198 10 C 3.912609 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395094 2.405733 3.868277 12 C 3.743446 2.977181 6.413305 2.421055 1.458037 13 C 5.063442 2.381633 4.152530 2.433030 2.949912 14 C 3.921545 4.109287 6.414837 2.836325 5.065459 15 C 1.767462 4.156935 7.871387 3.049441 4.334071 16 C 5.265855 1.362291 3.601924 3.753066 3.514278 17 C 6.307831 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437766 5.682283 19 C 6.567851 2.343609 2.353752 4.888069 4.558350 20 C 7.448393 4.124030 2.363918 4.155269 4.699646 21 C 6.043232 3.873629 6.163559 4.230800 1.347638 22 C 1.724666 6.033376 10.200058 5.191932 5.930258 23 C 7.533841 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186614 5.226193 6.618747 25 C 7.161398 5.440125 6.709648 4.051578 2.100627 26 C 4.725931 8.745120 12.492621 6.597139 7.747065 27 C 4.998996 8.083591 11.133279 4.939251 6.688024 28 C 6.103596 10.021182 13.600218 7.517293 8.756971 29 C 6.319292 9.447562 12.357811 6.107448 7.831992 30 C 6.796327 10.344670 13.546350 7.313327 8.801718 31 C 8.224168 11.736635 14.809112 8.537934 10.034412 32 H 2.779188 2.344667 6.093933 3.315639 4.137564 33 H 3.344884 3.897640 7.469498 2.610948 2.077584 34 H 3.487525 2.315032 6.364462 3.367663 2.063690 35 H 4.397715 4.968681 6.971112 2.550513 5.230601 36 H 4.790286 3.922226 5.482396 3.124017 5.219257 37 H 3.804453 4.613880 7.099639 3.865379 5.975117 38 H 5.275189 4.630790 6.431849 0.978284 2.459593 39 H 6.524485 4.506887 4.508098 2.342156 3.885636 40 H 6.961867 2.577985 2.616897 5.859721 5.259817 41 H 8.404968 5.207600 2.604084 4.775116 5.492334 42 H 5.949254 3.499204 6.176040 4.903519 2.136183 43 H 2.456762 6.846822 11.160029 6.239670 6.764385 44 H 8.094932 6.444166 7.219883 4.649402 3.142203 45 H 4.455564 8.718767 12.727093 7.095819 7.998512 46 H 4.930761 7.468950 10.215317 4.011639 6.036923 47 H 6.801284 10.876506 14.591082 8.555687 9.661087 48 H 7.141970 9.924459 12.478940 6.256378 8.131155 6 7 8 9 10 6 N 0.000000 7 N 5.096829 0.000000 8 N 6.967558 2.262925 0.000000 9 N 7.635173 10.665165 12.640188 0.000000 10 C 3.245649 3.008962 4.534305 10.411760 0.000000 11 C 2.505826 4.491070 5.985281 10.081548 1.572391 12 C 3.582171 2.447629 3.625978 10.435146 1.555464 13 C 4.696328 3.474429 4.466117 11.866999 1.542537 14 C 3.052186 5.431584 7.083462 10.149657 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541455 4.365622 4.754381 12.963489 2.585114 17 C 5.535154 3.762376 4.791739 12.274826 2.560604 18 C 1.384802 6.017534 7.778782 6.883409 4.472600 19 C 6.877094 5.295878 5.318002 14.268387 3.879526 20 C 6.872731 4.796069 5.347964 13.635440 3.858439 21 C 6.061144 2.209475 1.327229 12.248905 3.631556 22 C 2.320896 6.534285 8.002416 7.794421 4.859182 23 C 7.428453 5.449874 5.572520 14.550664 4.346590 24 C 2.463430 6.710964 8.602267 5.409237 5.576853 25 C 6.406557 1.327129 1.358841 11.685841 4.164370 26 C 3.757345 7.888678 9.665721 4.843277 6.869441 27 C 2.841773 6.503678 8.577291 4.845256 5.633413 28 C 4.894605 8.736329 10.577999 3.518502 7.967448 29 C 4.229945 7.503904 9.589717 3.519978 6.925619 30 C 5.091316 8.570616 10.549658 2.596134 7.999333 31 C 6.489159 9.695789 11.677555 1.164258 9.317565 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952241 2.746677 4.171377 9.455676 2.166981 34 H 4.068710 3.318943 3.932086 11.124110 2.198823 35 H 2.831678 5.336407 7.226793 9.373338 2.850324 36 H 4.089412 5.567806 7.052240 11.117656 2.786629 37 H 3.283025 6.432713 8.040158 10.195921 3.518752 38 H 3.798764 1.948931 4.087072 9.727239 1.947641 39 H 5.316845 3.602828 5.014781 11.583291 2.723637 40 H 7.603621 6.129837 5.873483 15.101983 4.740655 41 H 7.618915 5.369916 5.932648 14.054024 4.728496 42 H 6.414587 3.239055 2.154112 12.861925 4.036540 43 H 3.363977 7.402124 8.754218 7.763758 5.881602 44 H 7.111360 2.106056 2.153894 11.836970 5.001372 45 H 4.120200 8.306347 9.926008 5.643298 7.164059 46 H 2.461340 5.765542 7.925249 5.662559 4.851800 47 H 5.860464 9.683518 11.446723 3.500391 8.946404 48 H 4.857451 7.633399 9.780836 3.503116 7.247533 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475710 5.949105 4.304523 2.232198 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636073 6.240937 4.770097 2.452530 23 C 5.092840 5.109327 2.804116 5.206589 6.557453 24 C 4.960798 5.585698 7.083417 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196325 6.728057 8.382724 6.642192 4.749246 27 C 5.240868 5.828158 7.095444 5.413751 4.134982 28 C 7.389636 7.851545 9.486561 7.721939 5.998567 29 C 6.605828 7.092799 8.365912 6.689894 5.523444 30 C 7.573392 8.018437 9.486863 7.750028 6.330100 31 C 8.950434 9.339400 10.787153 9.059961 7.743475 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756679 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652075 5.733253 3.432473 5.420568 7.063702 42 H 5.134675 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521930 7.245358 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384524 6.910181 8.652335 6.947107 4.881250 46 H 4.587797 5.228193 6.250648 4.655689 3.726502 47 H 8.329166 8.754220 10.470190 8.695970 6.895316 48 H 7.066107 7.518156 8.611253 7.018635 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204955 2.430216 0.000000 21 C 3.819929 4.350353 6.851453 4.586995 5.043039 22 C 6.699125 7.350490 1.374835 8.050762 8.614372 23 C 2.371412 2.391956 8.693865 1.389707 1.388736 24 C 7.949771 7.849330 1.474364 9.305397 9.220474 25 C 4.968106 4.412022 7.277515 5.652954 5.155874 26 C 9.166536 9.211352 2.517584 10.535605 10.578847 27 C 8.149312 7.629926 2.490562 9.457534 9.006047 28 C 10.362836 10.206870 3.789996 11.725428 11.588435 29 C 9.471371 8.799541 3.772762 10.763232 10.166388 30 C 10.507737 10.030182 4.287297 11.837062 11.409131 31 C 11.854683 11.249321 5.719157 13.170137 12.619372 32 H 2.750309 3.868178 4.322568 3.981730 4.836033 33 H 4.150496 4.513085 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128204 35 H 4.575485 3.871273 4.126971 5.598085 5.022784 36 H 3.379585 3.033851 5.371782 4.165156 3.876806 37 H 4.555274 4.658964 4.314246 5.519770 5.604957 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416141 41 H 3.845789 2.168249 8.977910 3.405257 1.083817 42 H 3.743608 4.831210 7.126464 4.436118 5.401258 43 H 7.620536 8.392067 2.219116 8.960274 9.642025 44 H 5.858909 4.972194 7.981657 6.443622 5.626585 45 H 9.291589 9.603512 2.749708 10.661807 10.944227 46 H 7.388333 6.671861 2.678978 8.652677 8.037145 47 H 11.293556 11.236290 4.664379 12.664404 12.616300 48 H 9.807865 8.878743 4.639598 11.046383 10.213951 21 22 23 24 25 21 C 0.000000 22 C 6.937160 0.000000 23 C 5.124450 8.895829 0.000000 24 C 7.823503 2.545196 9.849466 0.000000 25 C 2.097994 7.725858 5.710424 7.944574 0.000000 26 C 8.875897 3.036608 11.154559 1.406973 9.068692 27 C 7.964757 3.786661 9.810875 1.406464 7.727230 28 C 9.900713 4.422826 12.261271 2.431890 9.876834 29 C 9.089889 4.971104 11.047637 2.432116 8.656170 30 C 10.004682 5.234984 12.220596 2.813104 9.695154 31 C 11.223678 6.643168 13.493554 4.244980 10.761149 32 H 4.988759 4.228143 4.855461 5.705233 6.083746 33 H 3.207798 3.877199 6.151043 4.659186 3.883484 34 H 2.656257 4.664656 5.118690 6.069858 4.152248 35 H 6.450333 4.888056 5.757586 4.935857 6.578028 36 H 6.207125 5.794874 4.349117 6.428273 6.649664 37 H 7.053425 4.630461 5.961328 5.385207 7.645657 38 H 3.705614 5.723547 5.158625 5.645208 3.174786 39 H 4.725277 7.342170 3.377251 7.482249 4.343362 40 H 5.098477 8.544139 2.165047 10.014389 6.399775 41 H 5.823982 9.489337 2.146608 9.898513 5.621760 42 H 1.080756 7.005835 5.207019 8.215626 3.156844 43 H 7.684399 1.079839 9.868440 2.952490 8.541114 44 H 3.142669 8.543815 6.312704 8.506355 1.081126 45 H 9.044424 2.739167 11.398094 2.167362 9.464713 46 H 7.355946 4.052179 8.908180 2.149809 7.012081 47 H 10.756778 5.081669 13.250626 3.414228 10.792872 48 H 9.401432 5.912175 11.199397 3.414594 8.738156 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405234 0.000000 31 C 3.727656 3.728801 2.459485 2.459923 1.431876 32 H 6.831302 6.158580 8.101231 7.540695 8.419296 33 H 5.748482 4.955051 6.845149 6.191593 7.043441 34 H 7.105767 6.517338 8.320310 7.822377 8.644711 35 H 6.274522 4.732296 7.219802 5.922349 7.075723 36 H 7.724105 6.403921 8.788620 7.648996 8.763129 37 H 6.545849 5.588487 7.650711 6.845961 7.788859 38 H 6.976196 5.284915 7.825304 6.356798 7.562089 39 H 8.873771 7.083564 9.761690 8.160695 9.451009 40 H 11.185447 10.275717 12.424300 11.608920 12.626335 41 H 11.282034 9.554944 12.219789 10.638457 11.933706 42 H 9.200115 8.519063 10.305971 9.700998 10.541360 43 H 2.926827 4.330353 4.266013 5.333069 5.313737 44 H 9.627642 8.138490 10.322362 8.943356 10.013885 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397466 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360249 3.261287 0.000000 34 H 10.004863 2.627892 1.778622 0.000000 35 H 8.321061 3.063828 4.280476 4.770096 0.000000 36 H 10.046847 2.501897 4.734407 4.553632 1.775594 37 H 9.103451 2.479984 4.867472 4.902671 1.773903 38 H 8.727072 4.050847 2.614621 3.474773 3.505338 39 H 10.601282 4.328446 4.554869 4.594173 3.571133 40 H 13.986253 4.506062 6.160590 4.657541 6.465946 41 H 13.081728 5.815113 6.625921 6.127891 5.585108 42 H 11.807058 4.952247 3.590985 2.557400 6.882579 43 H 6.651468 5.161604 4.726984 5.455462 5.940457 44 H 10.980880 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865259 5.949600 7.126943 6.738460 46 H 4.605449 5.591467 4.473892 6.014560 3.875131 47 H 2.681002 8.979102 7.730180 9.157807 8.238958 48 H 2.681836 8.067394 6.681207 8.342872 6.136875 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188715 4.731882 2.441005 0.000000 40 H 4.965877 6.162576 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383240 4.731129 43 H 6.825908 5.584487 6.724306 8.405204 9.385451 44 H 7.340230 8.396047 3.701842 4.740042 7.225437 45 H 8.033190 6.757079 7.503320 9.377394 11.222586 46 H 5.574940 4.975922 4.378475 6.068893 9.523838 47 H 9.773762 8.564621 8.853806 10.817857 13.325062 48 H 7.894766 7.258435 6.438910 8.133606 11.950434 41 42 43 44 45 41 H 0.000000 42 H 6.271367 0.000000 43 H 10.535916 7.681635 0.000000 44 H 5.907862 4.172553 9.360538 0.000000 45 H 11.718148 9.246234 2.263638 10.105949 0.000000 46 H 8.539468 7.974201 4.802555 7.399698 4.301879 47 H 13.269392 11.114740 4.714018 11.244616 2.454478 48 H 10.582768 10.102279 6.354469 8.905877 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691963 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2285281730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3409 448. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1635 725. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000494 -0.000002223 -0.000001641 2 9 0.000000330 -0.000002012 -0.000000510 3 9 -0.000000071 0.000000388 -0.000000086 4 8 -0.000000213 0.000001051 0.000000437 5 7 -0.000000237 -0.000000800 0.000002161 6 7 0.000000041 -0.000000079 -0.000000996 7 7 -0.000000401 0.000000117 0.000002821 8 7 -0.000000476 -0.000001060 0.000004020 9 7 -0.000000282 0.000002536 -0.000000064 10 6 -0.000000023 -0.000000064 0.000000078 11 6 0.000000245 -0.000000353 -0.000001208 12 6 0.000000010 -0.000001085 0.000000977 13 6 -0.000000037 0.000000047 0.000000021 14 6 0.000000193 0.000000736 -0.000002114 15 6 0.000000289 -0.000000720 -0.000001267 16 6 0.000000204 -0.000000904 -0.000000265 17 6 -0.000000158 0.000001151 0.000000314 18 6 0.000000274 -0.000000620 -0.000001169 19 6 0.000000159 -0.000000839 -0.000000263 20 6 -0.000000186 0.000001293 0.000000212 21 6 -0.000000115 -0.000001700 0.000002899 22 6 0.000000441 -0.000001851 -0.000001403 23 6 -0.000000034 0.000000281 -0.000000035 24 6 0.000000160 0.000000030 -0.000000901 25 6 -0.000000414 -0.000000056 0.000003721 26 6 0.000000213 -0.000000511 -0.000001085 27 6 -0.000000081 0.000001223 -0.000000506 28 6 0.000000097 0.000000140 -0.000000897 29 6 -0.000000143 0.000001871 -0.000000264 30 6 -0.000000060 0.000001347 -0.000000497 31 6 -0.000000427 0.000001923 -0.000000141 32 1 0.000000369 -0.000001118 -0.000001556 33 1 -0.000000011 -0.000001093 0.000001049 34 1 0.000000179 -0.000001964 0.000000674 35 1 0.000000035 0.000001495 -0.000001813 36 1 0.000000168 0.000000992 -0.000002136 37 1 0.000000341 0.000000490 -0.000003024 38 1 -0.000000312 0.000001062 0.000001306 39 1 -0.000000328 0.000001919 0.000000477 40 1 0.000000282 -0.000001613 -0.000000504 41 1 -0.000000350 0.000002144 0.000000414 42 1 -0.000000016 -0.000002470 0.000002576 43 1 0.000000566 -0.000002496 -0.000001567 44 1 -0.000000712 0.000000706 0.000004484 45 1 0.000000381 -0.000001432 -0.000001389 46 1 -0.000000169 0.000001636 -0.000000384 47 1 0.000000166 -0.000000297 -0.000000988 48 1 -0.000000381 0.000002784 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004484 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000020 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 70 DE= 1.36D-12 DEPred=-3.34D-11 R=-4.08D-02 Trust test=-4.08D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00240 0.00343 0.00436 0.00500 Eigenvalues --- 0.00743 0.00960 0.01301 0.01394 0.01472 Eigenvalues --- 0.01746 0.01793 0.01874 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02112 0.02118 0.02130 Eigenvalues --- 0.02136 0.02147 0.02162 0.02177 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02257 0.02390 Eigenvalues --- 0.02445 0.02503 0.02895 0.03776 0.04279 Eigenvalues --- 0.04763 0.04913 0.05404 0.05513 0.05517 Eigenvalues --- 0.05620 0.05834 0.05871 0.06520 0.07211 Eigenvalues --- 0.08005 0.08252 0.08291 0.09417 0.12522 Eigenvalues --- 0.14235 0.15345 0.15423 0.15980 0.15991 Eigenvalues --- 0.16002 0.16003 0.16006 0.16007 0.16017 Eigenvalues --- 0.16031 0.16078 0.16120 0.16210 0.17188 Eigenvalues --- 0.18111 0.18963 0.19736 0.20216 0.21966 Eigenvalues --- 0.22355 0.22714 0.23019 0.23913 0.23962 Eigenvalues --- 0.24073 0.24359 0.24863 0.24954 0.25008 Eigenvalues --- 0.25219 0.25419 0.25767 0.26043 0.26381 Eigenvalues --- 0.26824 0.27673 0.28514 0.29275 0.30694 Eigenvalues --- 0.31201 0.31644 0.32579 0.34273 0.34419 Eigenvalues --- 0.34546 0.34652 0.34714 0.34830 0.35121 Eigenvalues --- 0.35247 0.35437 0.35489 0.35512 0.35534 Eigenvalues --- 0.35623 0.35675 0.35730 0.35921 0.36078 Eigenvalues --- 0.36121 0.40804 0.41036 0.41496 0.41695 Eigenvalues --- 0.42010 0.42764 0.43955 0.44294 0.45020 Eigenvalues --- 0.45656 0.46144 0.46450 0.46876 0.47171 Eigenvalues --- 0.47175 0.48104 0.48528 0.49423 0.50674 Eigenvalues --- 0.51298 0.53035 0.53724 0.55012 0.59405 Eigenvalues --- 0.62061 0.63272 1.25546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.08882621D-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: 0.87489 0.12511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 -0.00000 0.00000 -0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R5 2.67366 -0.00000 -0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 -0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 -0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 -0.00000 0.00000 2.97139 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 2.90990 -0.00000 -0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 -0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R31 2.04677 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.001962D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788633 2.573317 2 9 0 -3.574814 -1.117932 1.751754 3 9 0 -7.052548 -1.122858 -1.405411 4 8 0 -0.882031 0.262070 -1.288564 5 7 0 -2.111505 2.063634 0.702107 6 7 0 1.548883 -1.025123 0.243729 7 7 0 -1.791317 2.766982 -0.420114 8 7 0 -3.438900 3.816352 0.722306 9 7 0 8.657592 1.019040 -1.649286 10 6 0 -1.570867 -0.221839 -0.151415 11 6 0 -0.894435 -1.581159 0.257368 12 6 0 -1.432240 0.809480 1.004713 13 6 0 -3.057711 -0.467871 -0.480330 14 6 0 -0.816472 -2.551465 -0.935767 15 6 0 0.477238 -1.408287 0.870460 16 6 0 -3.986465 -0.899733 0.471610 17 6 0 -3.548647 -0.270444 -1.777058 18 6 0 2.662382 -0.996688 1.066521 19 6 0 -5.327288 -1.127112 0.195717 20 6 0 -4.886923 -0.485075 -2.106417 21 6 0 -3.094687 2.706110 1.362944 22 6 0 2.421631 -1.379286 2.364916 23 6 0 -5.754505 -0.909979 -1.108746 24 6 0 3.956495 -0.572111 0.501938 25 6 0 -2.618362 3.803198 -0.360742 26 6 0 5.141208 -0.601609 1.260331 27 6 0 4.020742 -0.122745 -0.829259 28 6 0 6.349478 -0.193839 0.713210 29 6 0 5.224571 0.286943 -1.387295 30 6 0 6.400550 0.255128 -0.618698 31 6 0 7.645248 0.676348 -1.187532 32 1 0 -1.536837 -2.021099 1.024840 33 1 0 -0.372163 1.022279 1.156669 34 1 0 -1.858026 0.424818 1.930458 35 1 0 -0.164091 -2.148530 -1.711283 36 1 0 -1.808305 -2.720568 -1.361902 37 1 0 -0.415539 -3.514100 -0.607324 38 1 0 -1.063163 1.220989 -1.357148 39 1 0 -2.850963 0.053157 -2.539705 40 1 0 -6.007479 -1.459903 0.969959 41 1 0 -5.254768 -0.328857 -3.113861 42 1 0 -3.515336 2.339355 2.288460 43 1 0 3.110585 -1.440107 3.194189 44 1 0 -2.621741 4.570517 -1.122347 45 1 0 5.125884 -0.950331 2.287137 46 1 0 3.111290 -0.098655 -1.417214 47 1 0 7.255669 -0.222254 1.308167 48 1 0 5.261014 0.632607 -2.414625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461951 0.000000 3 F 8.791921 4.697058 0.000000 4 O 4.670475 4.289407 6.325105 0.000000 5 N 5.155839 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341818 8.758643 3.148671 4.811337 7 N 6.018281 4.794834 6.616814 2.802783 1.362571 8 N 7.243386 5.042360 6.479307 4.818101 2.198728 9 N 9.386003 12.874994 15.857355 9.576406 11.072203 10 C 3.912608 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395094 2.405733 3.868277 12 C 3.743445 2.977181 6.413305 2.421055 1.458037 13 C 5.063442 2.381633 4.152530 2.433030 2.949911 14 C 3.921546 4.109287 6.414836 2.836325 5.065459 15 C 1.767462 4.156935 7.871387 3.049441 4.334071 16 C 5.265854 1.362291 3.601924 3.753066 3.514278 17 C 6.307831 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437765 5.682284 19 C 6.567851 2.343609 2.353752 4.888069 4.558350 20 C 7.448393 4.124030 2.363918 4.155269 4.699645 21 C 6.043230 3.873628 6.163559 4.230801 1.347638 22 C 1.724666 6.033376 10.200058 5.191931 5.930257 23 C 7.533841 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653795 11.186614 5.226193 6.618749 25 C 7.161397 5.440125 6.709647 4.051578 2.100627 26 C 4.725931 8.745120 12.492620 6.597137 7.747063 27 C 4.998996 8.083594 11.133280 4.939254 6.688032 28 C 6.103597 10.021182 13.600218 7.517292 8.756970 29 C 6.319292 9.447564 12.357812 6.107451 7.832001 30 C 6.796327 10.344671 13.546351 7.313328 8.801721 31 C 8.224167 11.736636 14.809112 8.537934 10.034416 32 H 2.779188 2.344667 6.093933 3.315639 4.137564 33 H 3.344882 3.897640 7.469498 2.610948 2.077584 34 H 3.487523 2.315032 6.364462 3.367663 2.063690 35 H 4.397716 4.968681 6.971111 2.550513 5.230602 36 H 4.790286 3.922225 5.482395 3.124018 5.219257 37 H 3.804454 4.613879 7.099638 3.865379 5.975116 38 H 5.275188 4.630790 6.431849 0.978284 2.459594 39 H 6.524485 4.506887 4.508098 2.342155 3.885636 40 H 6.961867 2.577985 2.616897 5.859721 5.259817 41 H 8.404968 5.207600 2.604084 4.775116 5.492334 42 H 5.949252 3.499203 6.176040 4.903519 2.136183 43 H 2.456762 6.846822 11.160029 6.239669 6.764385 44 H 8.094930 6.444165 7.219882 4.649402 3.142203 45 H 4.455564 8.718766 12.727093 7.095816 7.998506 46 H 4.930761 7.468954 10.215318 4.011644 6.036936 47 H 6.801284 10.876505 14.591082 8.555685 9.661084 48 H 7.141971 9.924462 12.478941 6.256382 8.131167 6 7 8 9 10 6 N 0.000000 7 N 5.096831 0.000000 8 N 6.967560 2.262925 0.000000 9 N 7.635173 10.665171 12.640195 0.000000 10 C 3.245650 3.008962 4.534305 10.411761 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582172 2.447629 3.625978 10.435149 1.555464 13 C 4.696328 3.474429 4.466117 11.867000 1.542537 14 C 3.052185 5.431584 7.083462 10.149656 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541455 4.365622 4.754381 12.963490 2.585114 17 C 5.535154 3.762375 4.791739 12.274827 2.560604 18 C 1.384802 6.017535 7.778783 6.883409 4.472600 19 C 6.877094 5.295877 5.318002 14.268387 3.879525 20 C 6.872731 4.796068 5.347964 13.635440 3.858439 21 C 6.061145 2.209475 1.327229 12.248910 3.631556 22 C 2.320896 6.534284 8.002415 7.794421 4.859182 23 C 7.428453 5.449873 5.572520 14.550664 4.346590 24 C 2.463430 6.710966 8.602269 5.409237 5.576853 25 C 6.406558 1.327129 1.358841 11.685847 4.164370 26 C 3.757345 7.888676 9.665718 4.843277 6.869440 27 C 2.841773 6.503687 8.577301 4.845256 5.633416 28 C 4.894605 8.736328 10.577998 3.518502 7.967448 29 C 4.229946 7.503913 9.589727 3.519977 6.925622 30 C 5.091316 8.570620 10.549663 2.596134 7.999334 31 C 6.489159 9.695794 11.677561 1.164258 9.317567 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952242 2.746676 4.171377 9.455680 2.166981 34 H 4.068711 3.318942 3.932086 11.124113 2.198823 35 H 2.831677 5.336407 7.226793 9.373337 2.850324 36 H 4.089412 5.567806 7.052240 11.117655 2.786629 37 H 3.283024 6.432713 8.040158 10.195918 3.518752 38 H 3.798764 1.948932 4.087072 9.727241 1.947641 39 H 5.316845 3.602828 5.014781 11.583291 2.723637 40 H 7.603621 6.129836 5.873482 15.101984 4.740655 41 H 7.618915 5.369915 5.932648 14.054023 4.728495 42 H 6.414588 3.239055 2.154112 12.861930 4.036540 43 H 3.363977 7.402124 8.754218 7.763758 5.881602 44 H 7.111361 2.106056 2.153894 11.836977 5.001372 45 H 4.120200 8.306341 9.926001 5.643298 7.164057 46 H 2.461339 5.765556 7.925264 5.662559 4.851805 47 H 5.860464 9.683514 11.446719 3.500390 8.946403 48 H 4.857451 7.633413 9.780851 3.503116 7.247537 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475711 5.949105 4.304523 2.232198 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636073 6.240937 4.770097 2.452530 23 C 5.092840 5.109327 2.804116 5.206589 6.557453 24 C 4.960798 5.585700 7.083417 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196325 6.728056 8.382724 6.642194 4.749247 27 C 5.240868 5.828165 7.095446 5.413748 4.134982 28 C 7.389636 7.851545 9.486560 7.721940 5.998567 29 C 6.605828 7.092805 8.365914 6.689891 5.523444 30 C 7.573392 8.018440 9.486863 7.750027 6.330100 31 C 8.950434 9.339403 10.787154 9.059960 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211254 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723113 38 H 3.238389 2.425684 2.756679 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673667 4.984172 40 H 5.163885 5.107261 3.433453 5.636475 6.485686 41 H 5.652075 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521930 7.245358 5.806328 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384525 6.910177 8.652333 6.947111 4.881251 46 H 4.587797 5.228203 6.250651 4.655683 3.726502 47 H 8.329166 8.754218 10.470189 8.695972 6.895316 48 H 7.066106 7.518165 8.611256 7.018630 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204955 2.430216 0.000000 21 C 3.819929 4.350353 6.851454 4.586995 5.043039 22 C 6.699125 7.350490 1.374835 8.050762 8.614371 23 C 2.371412 2.391956 8.693865 1.389707 1.388736 24 C 7.949772 7.849330 1.474364 9.305398 9.220474 25 C 4.968106 4.412022 7.277515 5.652954 5.155873 26 C 9.166535 9.211351 2.517584 10.535605 10.578846 27 C 8.149314 7.629927 2.490562 9.457536 9.006048 28 C 10.362836 10.206869 3.789996 11.725428 11.588434 29 C 9.471373 8.799543 3.772762 10.763234 10.166389 30 C 10.507738 10.030182 4.287297 11.837063 11.409131 31 C 11.854683 11.249322 5.719157 13.170138 12.619372 32 H 2.750309 3.868179 4.322567 3.981730 4.836033 33 H 4.150496 4.513085 3.645932 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128204 35 H 4.575484 3.871272 4.126971 5.598084 5.022783 36 H 3.379584 3.033851 5.371782 4.165155 3.876806 37 H 4.555274 4.658964 4.314246 5.519770 5.604957 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743608 4.831210 7.126465 4.436118 5.401258 43 H 7.620536 8.392067 2.219117 8.960274 9.642025 44 H 5.858909 4.972193 7.981658 6.443622 5.626584 45 H 9.291588 9.603511 2.749709 10.661806 10.944226 46 H 7.388336 6.671863 2.678978 8.652680 8.037147 47 H 11.293555 11.236289 4.664379 12.664404 12.616299 48 H 9.807868 8.878745 4.639598 11.046385 10.213952 21 22 23 24 25 21 C 0.000000 22 C 6.937159 0.000000 23 C 5.124450 8.895829 0.000000 24 C 7.823505 2.545197 9.849466 0.000000 25 C 2.097995 7.725858 5.710423 7.944576 0.000000 26 C 8.875895 3.036608 11.154558 1.406973 9.068689 27 C 7.964766 3.786661 9.810876 1.406464 7.727239 28 C 9.900712 4.422826 12.261271 2.431890 9.876832 29 C 9.089898 4.971104 11.047638 2.432116 8.656180 30 C 10.004686 5.234984 12.220597 2.813104 9.695159 31 C 11.223683 6.643168 13.493554 4.244980 10.761154 32 H 4.988759 4.228143 4.855461 5.705233 6.083746 33 H 3.207798 3.877198 6.151043 4.659189 3.883484 34 H 2.656256 4.664656 5.118690 6.069859 4.152248 35 H 6.450333 4.888057 5.757585 4.935856 6.578029 36 H 6.207125 5.794874 4.349117 6.428272 6.649664 37 H 7.053425 4.630462 5.961327 5.385206 7.645657 38 H 3.705614 5.723546 5.158625 5.645208 3.174786 39 H 4.725277 7.342170 3.377251 7.482249 4.343362 40 H 5.098477 8.544139 2.165047 10.014390 6.399774 41 H 5.823982 9.489337 2.146608 9.898512 5.621760 42 H 1.080756 7.005834 5.207020 8.215628 3.156844 43 H 7.684399 1.079839 9.868440 2.952490 8.541113 44 H 3.142669 8.543815 6.312704 8.506358 1.081126 45 H 9.044417 2.739167 11.398093 2.167362 9.464705 46 H 7.355959 4.052179 8.908182 2.149809 7.012096 47 H 10.756774 5.081669 13.250625 3.414228 10.792868 48 H 9.401445 5.912175 11.199399 3.414594 8.738171 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728801 2.459485 2.459922 1.431876 32 H 6.831302 6.158580 8.101231 7.540695 8.419296 33 H 5.748480 4.955059 6.845149 6.191600 7.043444 34 H 7.105765 6.517344 8.320309 7.822383 8.644714 35 H 6.274524 4.732293 7.219803 5.922345 7.075721 36 H 7.724106 6.403918 8.788621 7.648994 8.763128 37 H 6.545852 5.588482 7.650712 6.845956 7.788856 38 H 6.976194 5.284920 7.825303 6.356803 7.562091 39 H 8.873770 7.083565 9.761689 8.160696 9.451009 40 H 11.185446 10.275718 12.424300 11.608922 12.626336 41 H 11.282033 9.554945 12.219788 10.638458 11.933706 42 H 9.200113 8.519071 10.305970 9.701007 10.541364 43 H 2.926827 4.330353 4.266013 5.333070 5.313737 44 H 9.627639 8.138500 10.322361 8.943367 10.013890 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397466 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360253 3.261287 0.000000 34 H 10.004866 2.627891 1.778622 0.000000 35 H 8.321059 3.063828 4.280476 4.770096 0.000000 36 H 10.046845 2.501897 4.734407 4.553631 1.775594 37 H 9.103449 2.479984 4.867473 4.902670 1.773903 38 H 8.727074 4.050847 2.614621 3.474773 3.505339 39 H 10.601282 4.328446 4.554869 4.594173 3.571132 40 H 13.986253 4.506062 6.160590 4.657541 6.465945 41 H 13.081727 5.815113 6.625921 6.127891 5.585107 42 H 11.807063 4.952247 3.590984 2.557400 6.882579 43 H 6.651468 5.161604 4.726984 5.455461 5.940457 44 H 10.980886 7.016896 4.779593 5.204778 7.178613 45 H 4.589836 6.865260 5.949595 7.126939 6.738463 46 H 4.605449 5.591467 4.473904 6.014569 3.875124 47 H 2.681002 8.979102 7.730178 9.157805 8.238960 48 H 2.681836 8.067394 6.681218 8.342880 6.136870 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188715 4.731882 2.441005 0.000000 40 H 4.965875 6.162576 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383240 4.731129 43 H 6.825908 5.584488 6.724305 8.405204 9.385451 44 H 7.340231 8.396047 3.701842 4.740041 7.225437 45 H 8.033194 6.757084 7.503316 9.377393 11.222585 46 H 5.574935 4.975913 4.378484 6.068896 9.523841 47 H 9.773764 8.564624 8.853803 10.817855 13.325061 48 H 7.894762 7.258427 6.438918 8.133608 11.950437 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681635 0.000000 44 H 5.907861 4.172553 9.360538 0.000000 45 H 11.718147 9.246227 2.263637 10.105941 0.000000 46 H 8.539469 7.974213 4.802555 7.399713 4.301879 47 H 13.269391 11.114736 4.714018 11.244612 2.454478 48 H 10.582769 10.102291 6.354469 8.905893 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691963 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2285095149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2528 975. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1635 725. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.13D-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 0.000000514 -0.000002234 -0.000001572 2 9 0.000000327 -0.000002020 -0.000000485 3 9 -0.000000057 0.000000390 -0.000000081 4 8 -0.000000189 0.000001039 0.000000416 5 7 -0.000000183 -0.000000928 0.000002228 6 7 0.000000121 -0.000000052 -0.000001013 7 7 -0.000000396 0.000000155 0.000002773 8 7 -0.000000372 -0.000001082 0.000003907 9 7 -0.000000353 0.000002518 -0.000000032 10 6 -0.000000021 -0.000000066 0.000000078 11 6 0.000000193 -0.000000355 -0.000001233 12 6 0.000000013 -0.000001090 0.000000974 13 6 -0.000000029 0.000000052 0.000000012 14 6 0.000000184 0.000000733 -0.000002115 15 6 0.000000357 -0.000000704 -0.000001282 16 6 0.000000175 -0.000000914 -0.000000250 17 6 -0.000000183 0.000001148 0.000000283 18 6 0.000000128 -0.000000663 -0.000001155 19 6 0.000000142 -0.000000837 -0.000000279 20 6 -0.000000195 0.000001287 0.000000228 21 6 -0.000000159 -0.000001596 0.000002846 22 6 0.000000441 -0.000001851 -0.000001389 23 6 -0.000000013 0.000000287 -0.000000039 24 6 0.000000077 0.000000017 -0.000000922 25 6 -0.000000546 0.000000033 0.000003814 26 6 0.000000371 -0.000000511 -0.000001012 27 6 -0.000000065 0.000001277 -0.000000642 28 6 0.000000140 0.000000181 -0.000001029 29 6 -0.000000056 0.000001873 -0.000000185 30 6 -0.000000118 0.000001327 -0.000000468 31 6 -0.000000366 0.000001939 -0.000000166 32 1 0.000000359 -0.000001123 -0.000001545 33 1 0.000000014 -0.000001090 0.000001048 34 1 0.000000171 -0.000001970 0.000000691 35 1 0.000000047 0.000001506 -0.000001821 36 1 0.000000157 0.000000990 -0.000002139 37 1 0.000000346 0.000000481 -0.000003017 38 1 -0.000000321 0.000001072 0.000001312 39 1 -0.000000324 0.000001919 0.000000472 40 1 0.000000282 -0.000001612 -0.000000504 41 1 -0.000000349 0.000002142 0.000000419 42 1 -0.000000021 -0.000002489 0.000002604 43 1 0.000000558 -0.000002493 -0.000001579 44 1 -0.000000701 0.000000664 0.000004510 45 1 0.000000360 -0.000001461 -0.000001361 46 1 -0.000000193 0.000001639 -0.000000361 47 1 0.000000135 -0.000000318 -0.000000986 48 1 -0.000000405 0.000002791 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004510 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000025 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 Trust test= 0.00D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00089 0.00240 0.00321 0.00452 0.00500 Eigenvalues --- 0.00739 0.00961 0.01300 0.01393 0.01472 Eigenvalues --- 0.01746 0.01783 0.01873 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02111 0.02119 0.02129 Eigenvalues --- 0.02136 0.02147 0.02162 0.02177 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02257 0.02390 Eigenvalues --- 0.02445 0.02505 0.02894 0.03779 0.04268 Eigenvalues --- 0.04756 0.04904 0.05392 0.05507 0.05517 Eigenvalues --- 0.05620 0.05843 0.05871 0.06517 0.07211 Eigenvalues --- 0.08017 0.08253 0.08274 0.09417 0.12507 Eigenvalues --- 0.14227 0.15355 0.15362 0.15983 0.15993 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16017 Eigenvalues --- 0.16025 0.16078 0.16116 0.16206 0.17187 Eigenvalues --- 0.18107 0.18946 0.19733 0.20272 0.21967 Eigenvalues --- 0.22354 0.22716 0.22984 0.23916 0.23951 Eigenvalues --- 0.24056 0.24367 0.24865 0.24951 0.25006 Eigenvalues --- 0.25220 0.25421 0.25766 0.26038 0.26374 Eigenvalues --- 0.26807 0.27710 0.28508 0.29279 0.30659 Eigenvalues --- 0.31216 0.31672 0.32770 0.34279 0.34419 Eigenvalues --- 0.34545 0.34659 0.34716 0.34834 0.35116 Eigenvalues --- 0.35213 0.35437 0.35483 0.35498 0.35534 Eigenvalues --- 0.35622 0.35674 0.35731 0.35923 0.36082 Eigenvalues --- 0.36138 0.40777 0.41062 0.41463 0.41620 Eigenvalues --- 0.41960 0.42753 0.43944 0.44316 0.45020 Eigenvalues --- 0.45638 0.46145 0.46463 0.46852 0.47160 Eigenvalues --- 0.47175 0.48070 0.48554 0.49419 0.50674 Eigenvalues --- 0.51292 0.53000 0.53693 0.55008 0.59455 Eigenvalues --- 0.62145 0.63331 1.25559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.34613116D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.88599142D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 0.00000 0.00000 0.00000 0.00000 2.62616 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R42 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 -0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 -0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 -0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 -0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 0.00000 0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 -0.00000 0.00000 -0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 -0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A28 2.10926 -0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89607 0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 0.00000 0.00000 0.00000 2.10678 A38 2.19722 -0.00000 0.00000 -0.00000 -0.00000 2.19722 A39 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A40 2.04043 -0.00000 0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 -0.00000 0.00000 0.00000 0.00000 2.16160 A42 2.13325 0.00000 0.00000 0.00000 0.00000 2.13325 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A45 1.99830 0.00000 0.00000 0.00000 0.00000 1.99830 A46 2.07621 -0.00000 0.00000 0.00000 0.00000 2.07621 A47 2.20867 -0.00000 0.00000 -0.00000 -0.00000 2.20867 A48 2.04661 -0.00000 0.00000 0.00000 0.00000 2.04661 A49 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A50 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A52 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A55 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A56 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 A57 1.92725 -0.00000 0.00000 -0.00000 -0.00000 1.92725 A58 2.10459 0.00000 0.00000 0.00000 0.00000 2.10459 A59 2.25134 0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A61 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 0.00000 0.00000 -0.00000 -0.00000 2.12544 A64 2.08811 0.00000 0.00000 0.00000 0.00000 2.08811 A65 2.06964 -0.00000 0.00000 0.00000 0.00000 2.06964 A66 2.00372 -0.00000 0.00000 -0.00000 -0.00000 2.00372 A67 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12304 A68 2.15642 0.00000 0.00000 0.00000 0.00000 2.15642 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A71 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A72 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A75 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A76 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A77 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A78 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A79 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A80 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A83 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A84 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.11370 -0.00000 0.00000 -0.00000 -0.00000 3.11370 D3 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00357 D4 3.13500 0.00000 0.00000 -0.00001 -0.00001 3.13499 D5 -2.79323 -0.00000 0.00000 -0.00000 -0.00000 -2.79323 D6 -0.71566 0.00000 0.00000 -0.00000 -0.00000 -0.71566 D7 1.40947 0.00000 0.00000 -0.00000 -0.00000 1.40947 D8 3.12109 -0.00000 0.00000 0.00000 0.00000 3.12109 D9 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D10 -0.99103 0.00000 0.00000 -0.00000 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-0.00784 D29 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D30 -0.91889 0.00000 0.00000 -0.00000 -0.00000 -0.91889 D31 1.25551 -0.00000 0.00000 -0.00000 -0.00000 1.25551 D32 -2.98037 0.00000 0.00000 -0.00000 -0.00000 -2.98037 D33 -2.98659 0.00000 0.00000 -0.00000 -0.00000 -2.98659 D34 -0.81219 -0.00000 0.00000 -0.00000 -0.00000 -0.81219 D35 1.23511 0.00000 0.00000 -0.00000 -0.00000 1.23511 D36 1.17542 -0.00000 0.00000 -0.00000 -0.00000 1.17542 D37 -2.93337 -0.00000 0.00000 -0.00000 -0.00000 -2.93337 D38 -0.88606 0.00000 0.00000 -0.00000 -0.00000 -0.88606 D39 1.15145 -0.00000 0.00000 0.00000 0.00000 1.15145 D40 -0.93476 0.00000 0.00000 0.00000 0.00000 -0.93476 D41 -3.03480 0.00000 0.00000 0.00000 0.00000 -3.03480 D42 -3.08492 -0.00000 0.00000 -0.00000 -0.00000 -3.08492 D43 1.11206 -0.00000 0.00000 0.00000 0.00000 1.11206 D44 -0.98799 -0.00000 0.00000 0.00000 0.00000 -0.98799 D45 -0.97518 -0.00000 0.00000 0.00000 0.00000 -0.97518 D46 -3.06138 0.00000 0.00000 0.00000 0.00000 -3.06138 D47 1.12176 -0.00000 0.00000 0.00000 0.00000 1.12176 D48 -3.09849 -0.00000 0.00000 0.00000 0.00000 -3.09849 D49 0.04856 0.00000 0.00000 0.00000 0.00000 0.04856 D50 1.12792 0.00000 0.00000 0.00000 0.00000 1.12793 D51 -2.00821 0.00000 0.00000 0.00000 0.00000 -2.00821 D52 -0.98776 -0.00000 0.00000 0.00000 0.00000 -0.98776 D53 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15930 D54 1.12767 0.00000 0.00000 -0.00000 -0.00000 1.12767 D55 -0.97696 0.00000 0.00000 -0.00000 -0.00000 -0.97696 D56 -3.06423 0.00000 0.00000 -0.00000 -0.00000 -3.06423 D57 -1.08048 -0.00000 0.00000 -0.00000 -0.00000 -1.08048 D58 3.09807 -0.00000 0.00000 -0.00000 -0.00000 3.09807 D59 1.01080 -0.00000 0.00000 -0.00000 -0.00000 1.01080 D60 -3.12103 0.00000 0.00000 -0.00000 -0.00000 -3.12103 D61 1.05753 0.00000 0.00000 -0.00000 -0.00000 1.05752 D62 -1.02974 0.00000 0.00000 -0.00000 -0.00000 -1.02974 D63 1.96421 0.00000 0.00000 0.00000 0.00000 1.96421 D64 -1.21632 0.00000 0.00000 0.00000 0.00000 -1.21632 D65 -2.13027 0.00000 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3.13274 D84 -0.00770 -0.00000 0.00000 -0.00000 -0.00000 -0.00770 D85 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D86 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13793 D87 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D89 -3.07030 0.00000 0.00000 0.00005 0.00005 -3.07025 D90 0.07202 0.00000 0.00000 0.00005 0.00005 0.07207 D91 0.07439 0.00000 0.00000 0.00005 0.00005 0.07445 D92 -3.06647 0.00000 0.00000 0.00005 0.00005 -3.06642 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00177 D95 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D97 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D98 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D99 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D100 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D101 -3.13782 -0.00000 0.00000 0.00000 0.00000 -3.13781 D102 0.00917 0.00000 0.00000 0.00001 0.00001 0.00918 D103 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D104 -3.13314 0.00000 0.00000 0.00001 0.00001 -3.13313 D105 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D106 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D108 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D113 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D114 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.213056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788624 2.573326 2 9 0 -3.574816 -1.117922 1.751758 3 9 0 -7.052546 -1.122866 -1.405412 4 8 0 -0.882030 0.262063 -1.288564 5 7 0 -2.111504 2.063637 0.702097 6 7 0 1.548882 -1.025123 0.243734 7 7 0 -1.791315 2.766980 -0.420128 8 7 0 -3.438899 3.816355 0.722286 9 7 0 8.657587 1.019050 -1.649286 10 6 0 -1.570867 -0.221840 -0.151413 11 6 0 -0.894436 -1.581159 0.257377 12 6 0 -1.432240 0.809484 1.004710 13 6 0 -3.057710 -0.467873 -0.480329 14 6 0 -0.816473 -2.551471 -0.935754 15 6 0 0.477238 -1.408284 0.870468 16 6 0 -3.986465 -0.899731 0.471612 17 6 0 -3.548645 -0.270454 -1.777059 18 6 0 2.662382 -0.996687 1.066525 19 6 0 -5.327288 -1.127111 0.195718 20 6 0 -4.886920 -0.485087 -2.106418 21 6 0 -3.094687 2.706117 1.362930 22 6 0 2.421633 -1.379280 2.364921 23 6 0 -5.754503 -0.909985 -1.108746 24 6 0 3.956495 -0.572111 0.501940 25 6 0 -2.618360 3.803196 -0.360761 26 6 0 5.141219 -0.601663 1.260313 27 6 0 4.020730 -0.122691 -0.829240 28 6 0 6.349487 -0.193890 0.713192 29 6 0 5.224558 0.286999 -1.387276 30 6 0 6.400548 0.255133 -0.618697 31 6 0 7.645244 0.676356 -1.187531 32 1 0 -1.536837 -2.021094 1.024851 33 1 0 -0.372164 1.022284 1.156666 34 1 0 -1.858027 0.424827 1.930457 35 1 0 -0.164092 -2.148539 -1.711272 36 1 0 -1.808305 -2.720576 -1.361887 37 1 0 -0.415540 -3.514103 -0.607306 38 1 0 -1.063162 1.220982 -1.357153 39 1 0 -2.850960 0.053142 -2.539707 40 1 0 -6.007481 -1.459897 0.969962 41 1 0 -5.254764 -0.328875 -3.113864 42 1 0 -3.515337 2.339366 2.288446 43 1 0 3.110588 -1.440094 3.194195 44 1 0 -2.621738 4.570511 -1.122370 45 1 0 5.125904 -0.950433 2.287104 46 1 0 3.111270 -0.098561 -1.417181 47 1 0 7.255687 -0.222348 1.308135 48 1 0 5.260992 0.632707 -2.414591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461956 0.000000 3 F 8.791924 4.697058 0.000000 4 O 4.670476 4.289407 6.325104 0.000000 5 N 5.155842 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341819 8.758641 3.148669 4.811337 7 N 6.018283 4.794834 6.616815 2.802783 1.362571 8 N 7.243390 5.042359 6.479309 4.818100 2.198729 9 N 9.386001 12.874993 15.857350 9.576401 11.072195 10 C 3.912609 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743448 2.977181 6.413306 2.421054 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921545 4.109287 6.414834 2.836325 5.065459 15 C 1.767462 4.156937 7.871387 3.049440 4.334071 16 C 5.265858 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275897 10.025279 4.437764 5.682286 19 C 6.567854 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699647 21 C 6.043234 3.873627 6.163560 4.230800 1.347638 22 C 1.724666 6.033380 10.200060 5.191931 5.930261 23 C 7.533843 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653797 11.186612 5.226191 6.618749 25 C 7.161399 5.440124 6.709649 4.051578 2.100627 26 C 4.725931 8.745130 12.492623 6.597145 7.747091 27 C 4.998995 8.083586 11.133272 4.939238 6.687998 28 C 6.103596 10.021190 13.600219 7.517297 8.756993 29 C 6.319291 9.447557 12.357804 6.107437 7.831968 30 C 6.796327 10.344672 13.546348 7.313324 8.801717 31 C 8.224166 11.736635 14.809108 8.537930 10.034409 32 H 2.779189 2.344669 6.093934 3.315639 4.137564 33 H 3.344885 3.897641 7.469499 2.610948 2.077584 34 H 3.487527 2.315032 6.364464 3.367663 2.063690 35 H 4.397715 4.968681 6.971109 2.550513 5.230601 36 H 4.790286 3.922225 5.482393 3.124019 5.219257 37 H 3.804452 4.613881 7.099637 3.865379 5.975116 38 H 5.275188 4.630789 6.431848 0.978284 2.459593 39 H 6.524485 4.506887 4.508098 2.342155 3.885637 40 H 6.961871 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492336 42 H 5.949256 3.499202 6.176041 4.903519 2.136183 43 H 2.456763 6.846827 11.160031 6.239668 6.764386 44 H 8.094932 6.444164 7.219884 4.649402 3.142203 45 H 4.455564 8.718783 12.727099 7.095830 7.998558 46 H 4.930760 7.468937 10.215307 4.011613 6.036871 47 H 6.801284 10.876519 14.591086 8.555696 9.661122 48 H 7.141970 9.924448 12.478930 6.256359 8.131113 6 7 8 9 10 6 N 0.000000 7 N 5.096830 0.000000 8 N 6.967559 2.262925 0.000000 9 N 7.635172 10.665160 12.640184 0.000000 10 C 3.245649 3.008962 4.534305 10.411758 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572392 12 C 3.582172 2.447629 3.625978 10.435144 1.555464 13 C 4.696327 3.474429 4.466117 11.866996 1.542537 14 C 3.052185 5.431584 7.083461 10.149658 2.571280 15 C 1.299242 4.923901 6.531076 8.897147 2.578105 16 C 5.541455 4.365622 4.754381 12.963487 2.585114 17 C 5.535152 3.762376 4.791741 12.274822 2.560604 18 C 1.384802 6.017536 7.778785 6.883408 4.472600 19 C 6.877094 5.295877 5.318002 14.268384 3.879526 20 C 6.872729 4.796070 5.347966 13.635435 3.858439 21 C 6.061146 2.209475 1.327229 12.248902 3.631555 22 C 2.320896 6.534286 8.002419 7.794419 4.859183 23 C 7.428452 5.449874 5.572521 14.550660 4.346590 24 C 2.463430 6.710965 8.602270 5.409236 5.576853 25 C 6.406557 1.327129 1.358841 11.685835 4.164370 26 C 3.757344 7.888705 9.665753 4.843276 6.869449 27 C 2.841775 6.503648 8.577260 4.845255 5.633403 28 C 4.894604 8.736351 10.578027 3.518502 7.967454 29 C 4.229947 7.503876 9.589687 3.519977 6.925610 30 C 5.091317 8.570614 10.549657 2.596134 7.999332 31 C 6.489158 9.695785 11.677552 1.164258 9.317563 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952243 2.746676 4.171377 9.455674 2.166980 34 H 4.068712 3.318942 3.932086 11.124109 2.198823 35 H 2.831676 5.336407 7.226793 9.373339 2.850323 36 H 4.089411 5.567806 7.052239 11.117657 2.786630 37 H 3.283024 6.432713 8.040158 10.195922 3.518752 38 H 3.798762 1.948932 4.087072 9.727234 1.947641 39 H 5.316842 3.602829 5.014783 11.583285 2.723637 40 H 7.603621 6.129836 5.873483 15.101982 4.740655 41 H 7.618912 5.369917 5.932651 14.054017 4.728495 42 H 6.414589 3.239055 2.154112 12.861923 4.036540 43 H 3.363978 7.402124 8.754220 7.763756 5.881603 44 H 7.111360 2.106056 2.153894 11.836963 5.001372 45 H 4.120197 8.306393 9.926065 5.643298 7.164073 46 H 2.461343 5.765482 7.925188 5.662558 4.851780 47 H 5.860463 9.683554 11.446769 3.500390 8.946414 48 H 4.857453 7.633350 9.780783 3.503115 7.247518 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929612 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841585 4.510251 17 C 3.591893 3.658370 1.400535 3.657266 4.950938 18 C 3.694223 4.475713 5.949105 4.304521 2.232197 19 C 4.456472 4.424507 2.458174 4.863793 5.850373 20 C 4.767476 4.825955 2.447544 4.712636 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470783 22 C 3.934312 4.636076 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804116 5.206587 6.557453 24 C 4.960798 5.585700 7.083416 5.363399 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728078 8.382730 6.642179 4.749245 27 C 5.240870 5.828139 7.095435 5.413764 4.134983 28 C 7.389635 7.851562 9.486565 7.721929 5.998566 29 C 6.605829 7.092781 8.365904 6.689906 5.523445 30 C 7.573392 8.018437 9.486861 7.750028 6.330100 31 C 8.950433 9.339398 10.787151 9.059962 7.743474 32 H 1.093270 2.832582 2.644072 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165016 2.590571 34 H 2.784184 1.089157 2.836907 4.261261 3.152354 35 H 2.175063 4.211254 3.565513 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774674 39 H 3.784521 3.892006 2.134301 3.673664 4.984171 40 H 5.163885 5.107262 3.433453 5.636475 6.485687 41 H 5.652074 5.733254 3.432473 5.420565 7.063701 42 H 5.134674 2.885795 3.969399 6.449777 5.656519 43 H 4.968401 5.521932 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384520 6.910217 8.652345 6.947084 4.881248 46 H 4.587801 5.228153 6.250632 4.655717 3.726504 47 H 8.329163 8.754246 10.470198 8.695954 6.895315 48 H 7.066109 7.518126 8.611240 7.018655 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676114 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204953 2.430216 0.000000 21 C 3.819928 4.350354 6.851456 4.586995 5.043040 22 C 6.699128 7.350490 1.374835 8.050764 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949772 7.849328 1.474364 9.305398 9.220471 25 C 4.968106 4.412024 7.277516 5.652954 5.155876 26 C 9.166543 9.211354 2.517584 10.535611 10.578848 27 C 8.149306 7.629916 2.490562 9.457528 9.006039 28 C 10.362842 10.206871 3.789996 11.725432 11.588436 29 C 9.471365 8.799532 3.772762 10.763226 10.166379 30 C 10.507737 10.030178 4.287296 11.837061 11.409127 31 C 11.854681 11.249317 5.719157 13.170135 12.619367 32 H 2.750310 3.868178 4.322568 3.981731 4.836033 33 H 4.150496 4.513086 3.645934 5.486035 5.770867 34 H 2.900505 4.133676 4.816760 4.177751 5.128206 35 H 4.575483 3.871270 4.126969 5.598082 5.022780 36 H 3.379583 3.033849 5.371780 4.165154 3.876803 37 H 4.555274 4.658962 4.314244 5.519769 5.604955 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671131 3.873984 2.150015 40 H 2.155607 3.873857 8.682765 1.082987 3.416142 41 H 3.845789 2.168249 8.977907 3.405257 1.083817 42 H 3.743607 4.831211 7.126468 4.436118 5.401260 43 H 7.620539 8.392067 2.219116 8.960277 9.642026 44 H 5.858909 4.972195 7.981659 6.443622 5.626587 45 H 9.291601 9.603519 2.749708 10.661816 10.944232 46 H 7.388319 6.671845 2.678979 8.652666 8.037132 47 H 11.293565 11.236294 4.664379 12.664412 12.616303 48 H 9.807854 8.878730 4.639598 11.046373 10.213939 21 22 23 24 25 21 C 0.000000 22 C 6.937164 0.000000 23 C 5.124451 8.895831 0.000000 24 C 7.823506 2.545196 9.849464 0.000000 25 C 2.097994 7.725861 5.710425 7.944575 0.000000 26 C 8.875927 3.036609 11.154562 1.406974 9.068722 27 C 7.964730 3.786659 9.810868 1.406464 7.727197 28 C 9.900739 4.422827 12.261274 2.431890 9.876859 29 C 9.089862 4.971102 11.047630 2.432116 8.656138 30 C 10.004682 5.234983 12.220594 2.813104 9.695152 31 C 11.223676 6.643167 13.493550 4.244979 10.761144 32 H 4.988759 4.228144 4.855461 5.705233 6.083746 33 H 3.207798 3.877202 6.151043 4.659190 3.883484 34 H 2.656257 4.664659 5.118692 6.069861 4.152248 35 H 6.450332 4.888055 5.757582 4.935855 6.578028 36 H 6.207125 5.794873 4.349115 6.428271 6.649664 37 H 7.053425 4.630459 5.961326 5.385205 7.645657 38 H 3.705614 5.723547 5.158625 5.645207 3.174786 39 H 4.725278 7.342169 3.377251 7.482245 4.343364 40 H 5.098477 8.544142 2.165047 10.014391 6.399774 41 H 5.823984 9.489336 2.146608 9.898509 5.621762 42 H 1.080756 7.005840 5.207021 8.215630 3.156844 43 H 7.684402 1.079839 9.868442 2.952489 8.541114 44 H 3.142669 8.543817 6.312705 8.506356 1.081126 45 H 9.044477 2.739169 11.398100 2.167361 9.464765 46 H 7.355891 4.052177 8.908169 2.149809 7.012017 47 H 10.756819 5.081670 13.250630 3.414228 10.792915 48 H 9.401386 5.912173 11.199386 3.414594 8.738100 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101230 7.540698 8.419296 33 H 5.748507 4.955028 6.845169 6.191573 7.043441 34 H 7.105787 6.517321 8.320326 7.822362 8.644711 35 H 6.274509 4.732311 7.219792 5.922362 7.075723 36 H 7.724093 6.403934 8.788610 7.649008 8.763130 37 H 6.545828 5.588508 7.650694 6.845980 7.788859 38 H 6.976209 5.284894 7.825315 6.356780 7.562086 39 H 8.873772 7.083554 9.761690 8.160685 9.451004 40 H 11.185453 10.275712 12.424305 11.608915 12.626335 41 H 11.282034 9.554936 12.219788 10.638449 11.933701 42 H 9.200145 8.519037 10.305997 9.700975 10.541361 43 H 2.926829 4.330350 4.266013 5.333066 5.313735 44 H 9.627672 8.138455 10.322388 8.943322 10.013881 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360248 3.261287 0.000000 34 H 10.004862 2.627891 1.778622 0.000000 35 H 8.321061 3.063828 4.280477 4.770096 0.000000 36 H 10.046847 2.501897 4.734407 4.553631 1.775594 37 H 9.103452 2.479984 4.867473 4.902671 1.773903 38 H 8.727068 4.050847 2.614621 3.474773 3.505338 39 H 10.601276 4.328446 4.554870 4.594173 3.571129 40 H 13.986252 4.506063 6.160591 4.657543 6.465944 41 H 13.081722 5.815113 6.625922 6.127892 5.585104 42 H 11.807057 4.952247 3.590985 2.557400 6.882578 43 H 6.651465 5.161606 4.726985 5.455464 5.940457 44 H 10.980874 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865254 5.949643 7.126978 6.738436 46 H 4.605449 5.591472 4.473845 6.014526 3.875163 47 H 2.681002 8.979099 7.730211 9.157833 8.238941 48 H 2.681835 8.067398 6.681174 8.342846 6.136898 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011376 4.837635 0.000000 39 H 3.188714 4.731880 2.441005 0.000000 40 H 4.965874 6.162576 6.086778 4.956883 0.000000 41 H 4.546177 6.312417 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383241 4.731129 43 H 6.825908 5.584487 6.724304 8.405202 9.385455 44 H 7.340231 8.396047 3.701842 4.740044 7.225437 45 H 8.033169 6.757041 7.503344 9.377399 11.222596 46 H 5.574965 4.975963 4.378433 6.068876 9.523828 47 H 9.773746 8.564595 8.853824 10.817860 13.325071 48 H 7.894786 7.258466 6.438879 8.133591 11.950425 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535915 7.681639 0.000000 44 H 5.907864 4.172553 9.360538 0.000000 45 H 11.718150 9.246287 2.263644 10.106003 0.000000 46 H 8.539455 7.974151 4.802551 7.399631 4.301879 47 H 13.269393 11.114781 4.714019 11.244660 2.454478 48 H 10.582756 10.102237 6.354465 8.905816 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286115493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 401. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1633 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 401. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2637 2185. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000002256 -0.000001681 2 9 0.000000350 -0.000002005 -0.000000507 3 9 -0.000000039 0.000000395 -0.000000076 4 8 -0.000000173 0.000001009 0.000000400 5 7 -0.000000323 -0.000000867 0.000002308 6 7 0.000000121 -0.000000048 -0.000000912 7 7 -0.000000299 0.000000287 0.000002605 8 7 -0.000000318 -0.000001233 0.000003976 9 7 -0.000000270 0.000002544 -0.000000068 10 6 0.000000023 -0.000000138 0.000000084 11 6 0.000000229 -0.000000287 -0.000001201 12 6 0.000000074 -0.000001212 0.000000951 13 6 0.000000023 0.000000073 0.000000003 14 6 0.000000204 0.000000708 -0.000002114 15 6 0.000000254 -0.000000749 -0.000001249 16 6 0.000000126 -0.000000949 -0.000000128 17 6 -0.000000218 0.000001172 0.000000212 18 6 0.000000385 -0.000000625 -0.000001201 19 6 0.000000100 -0.000000829 -0.000000351 20 6 -0.000000262 0.000001270 0.000000253 21 6 -0.000000251 -0.000001486 0.000002921 22 6 0.000000457 -0.000001800 -0.000001475 23 6 0.000000028 0.000000289 -0.000000016 24 6 0.000000226 0.000000025 -0.000000839 25 6 -0.000000542 -0.000000037 0.000003814 26 6 0.000000050 -0.000000515 -0.000001165 27 6 -0.000000163 0.000001165 -0.000000373 28 6 -0.000000038 0.000000066 -0.000000698 29 6 -0.000000297 0.000001851 -0.000000337 30 6 0.000000002 0.000001366 -0.000000511 31 6 -0.000000249 0.000001974 -0.000000232 32 1 0.000000362 -0.000001107 -0.000001530 33 1 0.000000020 -0.000001081 0.000001045 34 1 0.000000132 -0.000001976 0.000000703 35 1 0.000000038 0.000001505 -0.000001814 36 1 0.000000151 0.000000986 -0.000002147 37 1 0.000000339 0.000000485 -0.000003026 38 1 -0.000000330 0.000001132 0.000001307 39 1 -0.000000304 0.000001927 0.000000471 40 1 0.000000300 -0.000001610 -0.000000506 41 1 -0.000000336 0.000002145 0.000000426 42 1 -0.000000001 -0.000002483 0.000002576 43 1 0.000000549 -0.000002494 -0.000001584 44 1 -0.000000696 0.000000676 0.000004496 45 1 0.000000401 -0.000001408 -0.000001416 46 1 -0.000000149 0.000001632 -0.000000394 47 1 0.000000215 -0.000000287 -0.000000969 48 1 -0.000000368 0.000002800 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004496 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000038 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 DE= 1.32D-11 DEPred=-5.21D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00240 0.00334 0.00431 0.00499 Eigenvalues --- 0.00741 0.00960 0.01301 0.01396 0.01472 Eigenvalues --- 0.01746 0.01789 0.01874 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02112 0.02119 0.02130 Eigenvalues --- 0.02137 0.02147 0.02162 0.02178 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02257 0.02391 Eigenvalues --- 0.02445 0.02501 0.02897 0.03777 0.04291 Eigenvalues --- 0.04768 0.04914 0.05406 0.05508 0.05517 Eigenvalues --- 0.05620 0.05832 0.05871 0.06519 0.07212 Eigenvalues --- 0.08006 0.08254 0.08303 0.09417 0.12513 Eigenvalues --- 0.14225 0.15343 0.15385 0.15979 0.15993 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16018 Eigenvalues --- 0.16027 0.16078 0.16119 0.16205 0.17185 Eigenvalues --- 0.18112 0.18939 0.19727 0.20198 0.21965 Eigenvalues --- 0.22355 0.22716 0.23046 0.23908 0.23975 Eigenvalues --- 0.24083 0.24362 0.24861 0.24949 0.25005 Eigenvalues --- 0.25218 0.25425 0.25766 0.26047 0.26380 Eigenvalues --- 0.26824 0.27684 0.28519 0.29280 0.30710 Eigenvalues --- 0.31212 0.31663 0.32636 0.34281 0.34420 Eigenvalues --- 0.34545 0.34656 0.34717 0.34831 0.35117 Eigenvalues --- 0.35240 0.35436 0.35486 0.35509 0.35534 Eigenvalues --- 0.35622 0.35674 0.35730 0.35921 0.36069 Eigenvalues --- 0.36128 0.40770 0.41040 0.41531 0.41698 Eigenvalues --- 0.42026 0.42758 0.43935 0.44297 0.45021 Eigenvalues --- 0.45644 0.46149 0.46444 0.46859 0.47162 Eigenvalues --- 0.47171 0.48129 0.48605 0.49431 0.50824 Eigenvalues --- 0.51291 0.53055 0.53668 0.55000 0.59435 Eigenvalues --- 0.62097 0.63233 1.25479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.65288246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.48471511D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 -0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 -0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 -0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 -0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 -0.00000 0.00000 0.00000 0.00000 2.62617 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 -0.00000 0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 -0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A5 2.27600 -0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 -0.00000 0.00000 -0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 0.00000 0.00000 0.00000 0.00000 1.87044 A10 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 -0.00000 0.00000 -0.00000 -0.00000 1.91943 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 0.00000 0.00000 0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 0.00000 0.00000 1.97877 A17 1.85209 -0.00000 0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A19 1.89665 -0.00000 0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 -0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 0.00000 0.00000 2.10926 A29 2.02754 0.00000 0.00000 0.00000 0.00000 2.02754 A30 1.92673 -0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 0.00000 0.00000 -0.00000 -0.00000 1.93237 A32 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A35 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10678 -0.00000 0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 0.00000 0.00000 0.00000 0.00000 2.19722 A39 2.08116 -0.00000 0.00000 -0.00000 -0.00000 2.08116 A40 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 A41 2.16160 -0.00000 0.00000 -0.00000 -0.00000 2.16160 A42 2.13325 -0.00000 0.00000 -0.00000 -0.00000 2.13325 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A45 1.99830 -0.00000 0.00000 -0.00000 -0.00000 1.99830 A46 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 A47 2.20867 0.00000 0.00000 0.00000 0.00000 2.20867 A48 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 A49 2.11190 -0.00000 0.00000 0.00000 0.00000 2.11190 A50 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A52 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A55 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A56 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 A57 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A58 2.10459 0.00000 0.00000 -0.00000 -0.00000 2.10459 A59 2.25134 -0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A61 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 0.00000 0.00000 0.00000 0.00000 2.12950 A63 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A64 2.08811 -0.00000 0.00000 -0.00000 -0.00000 2.08810 A65 2.06964 0.00000 0.00000 -0.00000 -0.00000 2.06964 A66 2.00372 0.00000 0.00000 0.00000 0.00000 2.00372 A67 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A68 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A71 2.07156 -0.00000 0.00000 -0.00000 -0.00000 2.07156 A72 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A75 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A76 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A77 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A78 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A79 2.09879 0.00000 0.00000 -0.00000 -0.00000 2.09879 A80 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A83 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A84 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 A85 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.11370 0.00000 0.00000 0.00000 0.00000 3.11370 D3 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D4 3.13499 -0.00000 0.00000 0.00001 0.00001 3.13500 D5 -2.79323 0.00000 0.00000 -0.00000 -0.00000 -2.79323 D6 -0.71566 -0.00000 0.00000 -0.00000 -0.00000 -0.71566 D7 1.40947 -0.00000 0.00000 -0.00000 -0.00000 1.40947 D8 3.12109 -0.00000 0.00000 -0.00000 -0.00000 3.12109 D9 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D10 -0.99103 -0.00000 0.00000 0.00000 0.00000 -0.99103 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0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.462448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759260 -1.788638 2.573310 2 9 0 -3.574812 -1.117937 1.751751 3 9 0 -7.052548 -1.122852 -1.405411 4 8 0 -0.882032 0.262076 -1.288564 5 7 0 -2.111505 2.063632 0.702115 6 7 0 1.548883 -1.025124 0.243725 7 7 0 -1.791320 2.766985 -0.420104 8 7 0 -3.438903 3.816348 0.722323 9 7 0 8.657596 1.019030 -1.649287 10 6 0 -1.570867 -0.221837 -0.151416 11 6 0 -0.894435 -1.581159 0.257361 12 6 0 -1.432239 0.809477 1.004715 13 6 0 -3.057711 -0.467868 -0.480331 14 6 0 -0.816472 -2.551461 -0.935778 15 6 0 0.477239 -1.408290 0.870455 16 6 0 -3.986464 -0.899734 0.471608 17 6 0 -3.548648 -0.270437 -1.777058 18 6 0 2.662382 -0.996688 1.066519 19 6 0 -5.327287 -1.127112 0.195715 20 6 0 -4.886924 -0.485067 -2.106416 21 6 0 -3.094687 2.706104 1.362957 22 6 0 2.421630 -1.379290 2.364912 23 6 0 -5.754505 -0.909974 -1.108747 24 6 0 3.956496 -0.572111 0.501937 25 6 0 -2.618366 3.803199 -0.360726 26 6 0 5.141201 -0.601569 1.260343 27 6 0 4.020751 -0.122785 -0.829273 28 6 0 6.349471 -0.193802 0.713223 29 6 0 5.224581 0.286900 -1.387309 30 6 0 6.400553 0.255124 -0.618699 31 6 0 7.645251 0.676341 -1.187532 32 1 0 -1.536836 -2.021101 1.024832 33 1 0 -0.372162 1.022277 1.156671 34 1 0 -1.858023 0.424811 1.930460 35 1 0 -0.164090 -2.148523 -1.711292 36 1 0 -1.808304 -2.720562 -1.361913 37 1 0 -0.415539 -3.514097 -0.607337 38 1 0 -1.063166 1.220995 -1.357145 39 1 0 -2.850965 0.053167 -2.539705 40 1 0 -6.007478 -1.459905 0.969956 41 1 0 -5.254770 -0.328845 -3.113860 42 1 0 -3.515334 2.339345 2.288471 43 1 0 3.110584 -1.440116 3.194186 44 1 0 -2.621748 4.570521 -1.122329 45 1 0 5.125870 -0.950255 2.287162 46 1 0 3.111305 -0.098725 -1.417239 47 1 0 7.255656 -0.222185 1.308191 48 1 0 5.261030 0.632532 -2.414650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461947 0.000000 3 F 8.791919 4.697057 0.000000 4 O 4.670475 4.289407 6.325105 0.000000 5 N 5.155836 3.655869 6.245739 2.952966 0.000000 6 N 2.575544 5.341817 8.758643 3.148673 4.811338 7 N 6.018280 4.794832 6.616811 2.802784 1.362572 8 N 7.243382 5.042357 6.479304 4.818102 2.198728 9 N 9.386003 12.874995 15.857357 9.576409 11.072210 10 C 3.912606 2.905312 5.695012 1.414839 2.498835 11 C 2.853309 3.103578 6.395093 2.405733 3.868277 12 C 3.743442 2.977181 6.413305 2.421054 1.458038 13 C 5.063440 2.381633 4.152530 2.433030 2.949911 14 C 3.921546 4.109287 6.414837 2.836326 5.065460 15 C 1.767461 4.156934 7.871387 3.049442 4.334071 16 C 5.265852 1.362291 3.601924 3.753066 3.514277 17 C 6.307829 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275892 10.025279 4.437766 5.682283 19 C 6.567848 2.343609 2.353752 4.888069 4.558348 20 C 7.448391 4.124030 2.363918 4.155269 4.699645 21 C 6.043225 3.873625 6.163557 4.230801 1.347638 22 C 1.724666 6.033373 10.200057 5.191931 5.930255 23 C 7.533839 3.602327 1.348423 5.014681 5.039147 24 C 3.999106 7.653793 11.186614 5.226195 6.618749 25 C 7.161394 5.440122 6.709643 4.051579 2.100627 26 C 4.725931 8.745112 12.492618 6.597132 7.747042 27 C 4.998996 8.083600 11.133285 4.939266 6.688059 28 C 6.103597 10.021175 13.600216 7.517288 8.756954 29 C 6.319293 9.447570 12.357817 6.107462 7.832026 30 C 6.796328 10.344671 13.546352 7.313331 8.801726 31 C 8.224168 11.736636 14.809114 8.537938 10.034422 32 H 2.779187 2.344667 6.093932 3.315639 4.137564 33 H 3.344881 3.897641 7.469498 2.610947 2.077584 34 H 3.487518 2.315032 6.364463 3.367663 2.063690 35 H 4.397717 4.968681 6.971113 2.550515 5.230603 36 H 4.790287 3.922226 5.482396 3.124017 5.219258 37 H 3.804455 4.613880 7.099638 3.865380 5.975117 38 H 5.275188 4.630788 6.431847 0.978284 2.459594 39 H 6.524484 4.506887 4.508098 2.342156 3.885636 40 H 6.961864 2.577986 2.616897 5.859721 5.259815 41 H 8.404966 5.207600 2.604084 4.775116 5.492334 42 H 5.949246 3.499200 6.176039 4.903519 2.136183 43 H 2.456762 6.846819 11.160027 6.239670 6.764383 44 H 8.094929 6.444162 7.219877 4.649403 3.142203 45 H 4.455565 8.718753 12.727088 7.095805 7.998468 46 H 4.930762 7.468966 10.215326 4.011668 6.036986 47 H 6.801284 10.876495 14.591078 8.555677 9.661056 48 H 7.141971 9.924472 12.478948 6.256399 8.131208 6 7 8 9 10 6 N 0.000000 7 N 5.096834 0.000000 8 N 6.967561 2.262925 0.000000 9 N 7.635172 10.665181 12.640206 0.000000 10 C 3.245650 3.008962 4.534304 10.411764 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572392 12 C 3.582172 2.447629 3.625978 10.435153 1.555464 13 C 4.696328 3.474427 4.466116 11.867002 1.542537 14 C 3.052185 5.431585 7.083462 10.149653 2.571280 15 C 1.299242 4.923903 6.531075 8.897147 2.578105 16 C 5.541455 4.365620 4.754378 12.963491 2.585114 17 C 5.535155 3.762374 4.791739 12.274830 2.560604 18 C 1.384802 6.017536 7.778782 6.883409 4.472600 19 C 6.877095 5.295875 5.317999 14.268389 3.879525 20 C 6.872732 4.796067 5.347962 13.635443 3.858439 21 C 6.061146 2.209475 1.327229 12.248918 3.631556 22 C 2.320896 6.534284 8.002412 7.794421 4.859181 23 C 7.428454 5.449871 5.572517 14.550667 4.346590 24 C 2.463431 6.710969 8.602270 5.409237 5.576854 25 C 6.406561 1.327129 1.358841 11.685860 4.164370 26 C 3.757347 7.888657 9.665693 4.843277 6.869433 27 C 2.841772 6.503719 8.577334 4.845256 5.633426 28 C 4.894606 8.736313 10.577979 3.518502 7.967442 29 C 4.229944 7.503944 9.589760 3.519977 6.925630 30 C 5.091316 8.570628 10.549670 2.596134 7.999336 31 C 6.489158 9.695803 11.677570 1.164258 9.317568 32 H 3.335231 5.007831 6.146965 10.969037 2.149900 33 H 2.952242 2.746677 4.171377 9.455683 2.166980 34 H 4.068710 3.318943 3.932085 11.124115 2.198823 35 H 2.831677 5.336409 7.226795 9.373334 2.850324 36 H 4.089412 5.567806 7.052239 11.117653 2.786629 37 H 3.283024 6.432714 8.040158 10.195915 3.518752 38 H 3.798767 1.948933 4.087074 9.727248 1.947641 39 H 5.316846 3.602827 5.014781 11.583295 2.723638 40 H 7.603621 6.129834 5.873478 15.101986 4.740655 41 H 7.618916 5.369914 5.932647 14.054027 4.728495 42 H 6.414587 3.239056 2.154112 12.861936 4.036540 43 H 3.363978 7.402125 8.754215 7.763760 5.881601 44 H 7.111365 2.106056 2.153894 11.836992 5.001372 45 H 4.120203 8.306304 9.925953 5.643297 7.164045 46 H 2.461336 5.765614 7.925323 5.662559 4.851824 47 H 5.860465 9.683487 11.446684 3.500390 8.946394 48 H 4.857449 7.633462 9.780905 3.503116 7.247551 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512367 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510249 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475709 5.949105 4.304524 2.232198 19 C 4.456472 4.424507 2.458174 4.863795 5.850372 20 C 4.767477 4.825954 2.447544 4.712639 6.203898 21 C 4.944095 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636070 6.240936 4.770098 2.452530 23 C 5.092840 5.109327 2.804116 5.206589 6.557453 24 C 4.960799 5.585699 7.083418 5.363401 3.597253 25 C 5.687291 3.497671 4.295269 6.630174 6.185320 26 C 6.196327 6.728039 8.382719 6.642205 4.749248 27 C 5.240866 5.828184 7.095453 5.413735 4.134982 28 C 7.389638 7.851531 9.486556 7.721949 5.998568 29 C 6.605826 7.092822 8.365921 6.689880 5.523443 30 C 7.573392 8.018441 9.486865 7.750026 6.330100 31 C 8.950433 9.339405 10.787156 9.059958 7.743474 32 H 1.093270 2.832582 2.644070 2.155040 2.110893 33 H 2.803463 1.091850 3.480298 4.165015 2.590571 34 H 2.784184 1.089157 2.836907 4.261261 3.152351 35 H 2.175063 4.211254 3.565516 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238390 2.425685 2.756677 3.803923 3.774676 39 H 3.784522 3.892005 2.134301 3.673667 4.984173 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652075 5.733253 3.432473 5.420568 7.063702 42 H 5.134673 2.885794 3.969399 6.449776 5.656516 43 H 4.968401 5.521928 7.245357 5.806328 3.512157 44 H 6.536844 4.481596 5.097802 7.349589 7.022897 45 H 6.384529 6.910146 8.652324 6.947131 4.881253 46 H 4.587794 5.228239 6.250665 4.655658 3.726501 47 H 8.329168 8.754196 10.470182 8.695986 6.895317 48 H 7.066104 7.518192 8.611267 7.018611 6.151547 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869517 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204955 2.430216 0.000000 21 C 3.819927 4.350353 6.851452 4.586993 5.043038 22 C 6.699123 7.350489 1.374835 8.050760 8.614371 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849332 1.474364 9.305397 9.220475 25 C 4.968103 4.412021 7.277516 5.652950 5.155871 26 C 9.166530 9.211348 2.517584 10.535600 10.578844 27 C 8.149321 7.629934 2.490562 9.457541 9.006054 28 C 10.362831 10.206867 3.789997 11.725424 11.588433 29 C 9.471379 8.799550 3.772762 10.763239 10.166395 30 C 10.507739 10.030185 4.287297 11.837064 11.409133 31 C 11.854685 11.249324 5.719157 13.170139 12.619375 32 H 2.750308 3.868178 4.322568 3.981729 4.836032 33 H 4.150496 4.513085 3.645930 5.486034 5.770866 34 H 2.900505 4.133676 4.816753 4.177751 5.128206 35 H 4.575485 3.871274 4.126972 5.598085 5.022785 36 H 3.379585 3.033851 5.371783 4.165156 3.876806 37 H 4.555274 4.658964 4.314248 5.519770 5.604957 38 H 4.048148 2.928876 4.967088 5.109570 4.253608 39 H 3.356395 1.083103 6.671134 3.873984 2.150015 40 H 2.155607 3.873857 8.682762 1.082987 3.416141 41 H 3.845790 2.168249 8.977910 3.405257 1.083817 42 H 3.743606 4.831211 7.126461 4.436116 5.401259 43 H 7.620533 8.392067 2.219117 8.960271 9.642024 44 H 5.858906 4.972192 7.981660 6.443617 5.626582 45 H 9.291578 9.603505 2.749710 10.661798 10.944221 46 H 7.388348 6.671876 2.678978 8.652690 8.037157 47 H 11.293547 11.236284 4.664379 12.664397 12.616295 48 H 9.807878 8.878756 4.639598 11.046394 10.213962 21 22 23 24 25 21 C 0.000000 22 C 6.937155 0.000000 23 C 5.124448 8.895828 0.000000 24 C 7.823505 2.545197 9.849466 0.000000 25 C 2.097994 7.725857 5.710420 7.944579 0.000000 26 C 8.875871 3.036607 11.154555 1.406973 9.068667 27 C 7.964794 3.786662 9.810882 1.406464 7.727274 28 C 9.900693 4.422826 12.261269 2.431890 9.876815 29 C 9.089925 4.971105 11.047644 2.432117 8.656215 30 C 10.004691 5.234985 12.220599 2.813104 9.695168 31 C 11.223689 6.643169 13.493556 4.244980 10.761165 32 H 4.988757 4.228143 4.855460 5.705233 6.083745 33 H 3.207799 3.877196 6.151043 4.659187 3.883485 34 H 2.656256 4.664650 5.118692 6.069856 4.152247 35 H 6.450334 4.888058 5.757586 4.935857 6.578031 36 H 6.207125 5.794875 4.349118 6.428273 6.649664 37 H 7.053424 4.630464 5.961328 5.385207 7.645657 38 H 3.705615 5.723547 5.158623 5.645212 3.174788 39 H 4.725278 7.342170 3.377251 7.482251 4.343362 40 H 5.098474 8.544137 2.165047 10.014390 6.399770 41 H 5.823982 9.489336 2.146608 9.898514 5.621758 42 H 1.080756 7.005828 5.207019 8.215626 3.156844 43 H 7.684395 1.079839 9.868438 2.952491 8.541113 44 H 3.142669 8.543815 6.312700 8.506362 1.081126 45 H 9.044373 2.739166 11.398087 2.167362 9.464662 46 H 7.356011 4.052180 8.908192 2.149809 7.012158 47 H 10.756741 5.081669 13.250620 3.414228 10.792837 48 H 9.401491 5.912177 11.199407 3.414594 8.738227 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831304 6.158578 8.101233 7.540693 8.419296 33 H 5.748460 4.955081 6.845133 6.191619 7.043446 34 H 7.105747 6.517359 8.320295 7.822397 8.644714 35 H 6.274536 4.732279 7.219812 5.922333 7.075720 36 H 7.724116 6.403907 8.788629 7.648983 8.763127 37 H 6.545869 5.588463 7.650725 6.845939 7.788855 38 H 6.976184 5.284941 7.825296 6.356824 7.562097 39 H 8.873768 7.083573 9.761688 8.160704 9.451012 40 H 11.185442 10.275724 12.424296 11.608927 12.626337 41 H 11.282032 9.554951 12.219788 10.638464 11.933709 42 H 9.200087 8.519095 10.305950 9.701031 10.541367 43 H 2.926826 4.330356 4.266013 5.333073 5.313739 44 H 9.627618 8.138538 10.322344 8.943406 10.013901 45 H 1.084515 3.408542 2.132300 3.878406 3.394375 46 H 3.397466 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878562 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822498 0.000000 33 H 8.360255 3.261288 0.000000 34 H 10.004866 2.627891 1.778622 0.000000 35 H 8.321057 3.063828 4.280476 4.770096 0.000000 36 H 10.046843 2.501897 4.734407 4.553632 1.775594 37 H 9.103446 2.479984 4.867473 4.902670 1.773903 38 H 8.727081 4.050847 2.614621 3.474774 3.505340 39 H 10.601286 4.328446 4.554869 4.594174 3.571134 40 H 13.986255 4.506062 6.160591 4.657543 6.465947 41 H 13.081731 5.815112 6.625921 6.127892 5.585109 42 H 11.807067 4.952244 3.590984 2.557399 6.882579 43 H 6.651470 5.161604 4.726983 5.455457 5.940458 44 H 10.980899 7.016895 4.779593 5.204777 7.178615 45 H 4.589836 6.865264 5.949559 7.126907 6.738484 46 H 4.605449 5.591463 4.473947 6.014599 3.875094 47 H 2.681002 8.979104 7.730152 9.157782 8.238974 48 H 2.681836 8.067391 6.681249 8.342904 6.136849 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837636 0.000000 39 H 3.188715 4.731882 2.441003 0.000000 40 H 4.965877 6.162576 6.086777 4.956883 0.000000 41 H 4.546180 6.312420 4.801833 2.500773 4.303885 42 H 6.468532 7.228915 4.533691 5.383241 4.731127 43 H 6.825909 5.584489 6.724307 8.405204 9.385448 44 H 7.340230 8.396048 3.701843 4.740041 7.225432 45 H 8.033213 6.757117 7.503297 9.377388 11.222577 46 H 5.574912 4.975875 4.378525 6.068909 9.523850 47 H 9.773777 8.564646 8.853789 10.817851 13.325055 48 H 7.894744 7.258398 6.438949 8.133620 11.950445 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535915 7.681629 0.000000 44 H 5.907859 4.172553 9.360539 0.000000 45 H 11.718143 9.246181 2.263633 10.105898 0.000000 46 H 8.539478 7.974259 4.802558 7.399779 4.301879 47 H 13.269389 11.114702 4.714017 11.244580 2.454477 48 H 10.582778 10.102332 6.354473 8.905956 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691965 0.0622137 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2284717457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2527 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 665. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 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 0.000000535 -0.000002259 -0.000001456 2 9 0.000000323 -0.000002038 -0.000000438 3 9 -0.000000112 0.000000378 -0.000000109 4 8 -0.000000200 0.000001042 0.000000402 5 7 -0.000000095 -0.000001116 0.000002245 6 7 0.000000084 -0.000000067 -0.000000959 7 7 -0.000000480 0.000000167 0.000002884 8 7 -0.000000303 -0.000000970 0.000003691 9 7 -0.000000489 0.000002478 0.000000027 10 6 -0.000000006 -0.000000071 0.000000136 11 6 0.000000174 -0.000000353 -0.000001231 12 6 0.000000021 -0.000001063 0.000000943 13 6 -0.000000047 0.000000032 0.000000055 14 6 0.000000164 0.000000753 -0.000002091 15 6 0.000000400 -0.000000603 -0.000001455 16 6 0.000000241 -0.000000872 -0.000000327 17 6 -0.000000227 0.000001146 0.000000243 18 6 0.000000170 -0.000000694 -0.000001071 19 6 0.000000018 -0.000000843 -0.000000373 20 6 -0.000000183 0.000001291 0.000000232 21 6 -0.000000057 -0.000001624 0.000002788 22 6 0.000000384 -0.000001839 -0.000001449 23 6 0.000000087 0.000000295 0.000000061 24 6 -0.000000051 -0.000000005 -0.000001003 25 6 -0.000000648 0.000000103 0.000003870 26 6 0.000000422 -0.000000495 -0.000001027 27 6 -0.000000042 0.000001293 -0.000000635 28 6 0.000000160 0.000000159 -0.000001040 29 6 -0.000000142 0.000001878 -0.000000171 30 6 -0.000000244 0.000001271 -0.000000370 31 6 -0.000000048 0.000002048 -0.000000316 32 1 0.000000372 -0.000001148 -0.000001528 33 1 -0.000000006 -0.000001073 0.000001052 34 1 0.000000160 -0.000001980 0.000000696 35 1 0.000000061 0.000001516 -0.000001841 36 1 0.000000152 0.000000990 -0.000002151 37 1 0.000000354 0.000000470 -0.000003022 38 1 -0.000000278 0.000001076 0.000001299 39 1 -0.000000318 0.000001908 0.000000486 40 1 0.000000308 -0.000001613 -0.000000480 41 1 -0.000000345 0.000002140 0.000000425 42 1 -0.000000067 -0.000002521 0.000002685 43 1 0.000000584 -0.000002478 -0.000001581 44 1 -0.000000707 0.000000662 0.000004520 45 1 0.000000348 -0.000001501 -0.000001305 46 1 -0.000000181 0.000001653 -0.000000369 47 1 0.000000145 -0.000000323 -0.000000990 48 1 -0.000000392 0.000002802 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004520 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000048 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 DE= 5.09D-11 DEPred=-1.46D-11 R=-3.48D+00 Trust test=-3.48D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00095 0.00240 0.00318 0.00458 0.00502 Eigenvalues --- 0.00735 0.00961 0.01301 0.01397 0.01473 Eigenvalues --- 0.01746 0.01777 0.01873 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02111 0.02119 0.02129 Eigenvalues --- 0.02137 0.02147 0.02162 0.02178 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02257 0.02391 Eigenvalues --- 0.02445 0.02507 0.02896 0.03778 0.04265 Eigenvalues --- 0.04748 0.04896 0.05382 0.05502 0.05517 Eigenvalues --- 0.05621 0.05844 0.05879 0.06516 0.07210 Eigenvalues --- 0.08012 0.08253 0.08268 0.09419 0.12488 Eigenvalues --- 0.14227 0.15286 0.15361 0.15981 0.15990 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16018 Eigenvalues --- 0.16022 0.16079 0.16118 0.16205 0.17184 Eigenvalues --- 0.18109 0.18907 0.19741 0.20306 0.21970 Eigenvalues --- 0.22355 0.22718 0.22937 0.23927 0.23938 Eigenvalues --- 0.24051 0.24372 0.24875 0.24944 0.25007 Eigenvalues --- 0.25213 0.25424 0.25764 0.26036 0.26363 Eigenvalues --- 0.26808 0.27699 0.28497 0.29283 0.30655 Eigenvalues --- 0.31226 0.31671 0.32762 0.34281 0.34420 Eigenvalues --- 0.34546 0.34662 0.34716 0.34832 0.35121 Eigenvalues --- 0.35212 0.35437 0.35481 0.35501 0.35534 Eigenvalues --- 0.35622 0.35673 0.35731 0.35930 0.36080 Eigenvalues --- 0.36140 0.40802 0.41065 0.41458 0.41648 Eigenvalues --- 0.41945 0.42754 0.43953 0.44316 0.44976 Eigenvalues --- 0.45628 0.46137 0.46448 0.46852 0.47156 Eigenvalues --- 0.47174 0.48114 0.48584 0.49410 0.50644 Eigenvalues --- 0.51287 0.53010 0.53665 0.54998 0.59352 Eigenvalues --- 0.62127 0.63271 1.25537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.44279428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.39219 0.60781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 -0.00000 0.00000 0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 -0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 0.00000 -0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 -0.00000 0.00000 2.50810 R14 2.56784 -0.00000 -0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 -0.00000 -0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 -0.00000 0.00000 -0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 0.00000 -0.00000 2.06330 R23 2.05821 0.00000 -0.00000 0.00000 0.00000 2.05821 R24 2.64243 -0.00000 -0.00000 0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 -0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 0.00000 -0.00000 -0.00000 -0.00000 2.78614 R34 2.62617 -0.00000 -0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 0.00000 0.00000 -0.00000 0.00000 2.62433 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 -0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 0.00000 -0.00000 0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 -0.00000 -0.00000 0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 -0.00000 0.00000 2.04700 R47 2.65784 -0.00000 -0.00000 0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 -0.00000 0.00000 0.00000 2.04925 R49 2.65551 -0.00000 -0.00000 0.00000 -0.00000 2.65551 R50 2.04948 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.202908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788632 2.573319 2 9 0 -3.574814 -1.117928 1.751756 3 9 0 -7.052548 -1.122859 -1.405409 4 8 0 -0.882031 0.262066 -1.288565 5 7 0 -2.111503 2.063634 0.702103 6 7 0 1.548882 -1.025124 0.243730 7 7 0 -1.791315 2.766981 -0.420120 8 7 0 -3.438898 3.816353 0.722298 9 7 0 8.657590 1.019046 -1.649284 10 6 0 -1.570867 -0.221840 -0.151415 11 6 0 -0.894436 -1.581160 0.257370 12 6 0 -1.432239 0.809480 1.004711 13 6 0 -3.057711 -0.467872 -0.480330 14 6 0 -0.816473 -2.551468 -0.935764 15 6 0 0.477238 -1.408288 0.870462 16 6 0 -3.986465 -0.899732 0.471611 17 6 0 -3.548647 -0.270448 -1.777058 18 6 0 2.662382 -0.996688 1.066522 19 6 0 -5.327288 -1.127111 0.195719 20 6 0 -4.886923 -0.485078 -2.106416 21 6 0 -3.094685 2.706113 1.362939 22 6 0 2.421632 -1.379286 2.364917 23 6 0 -5.754505 -0.909980 -1.108744 24 6 0 3.956495 -0.572111 0.501939 25 6 0 -2.618360 3.803197 -0.360750 26 6 0 5.141211 -0.601627 1.260325 27 6 0 4.020737 -0.122727 -0.829252 28 6 0 6.349480 -0.193855 0.713205 29 6 0 5.224566 0.286963 -1.387288 30 6 0 6.400549 0.255131 -0.618696 31 6 0 7.645246 0.676353 -1.187530 32 1 0 -1.536837 -2.021098 1.024843 33 1 0 -0.372162 1.022280 1.156666 34 1 0 -1.858025 0.424820 1.930457 35 1 0 -0.164092 -2.148534 -1.711280 36 1 0 -1.808305 -2.720571 -1.361898 37 1 0 -0.415540 -3.514102 -0.607319 38 1 0 -1.063162 1.220985 -1.357151 39 1 0 -2.850963 0.053151 -2.539706 40 1 0 -6.007479 -1.459899 0.969962 41 1 0 -5.254768 -0.328863 -3.113861 42 1 0 -3.515334 2.339359 2.288454 43 1 0 3.110586 -1.440105 3.194191 44 1 0 -2.621739 4.570515 -1.122356 45 1 0 5.125890 -0.950364 2.287126 46 1 0 3.111283 -0.098624 -1.417203 47 1 0 7.255674 -0.222284 1.308158 48 1 0 5.261006 0.632642 -2.414613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461952 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670476 4.289407 6.325105 0.000000 5 N 5.155841 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341818 8.758642 3.148671 4.811336 7 N 6.018283 4.794834 6.616814 2.802783 1.362572 8 N 7.243388 5.042359 6.479307 4.818101 2.198728 9 N 9.386002 12.874993 15.857354 9.576404 11.072197 10 C 3.912609 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395094 2.405733 3.868277 12 C 3.743447 2.977181 6.413305 2.421054 1.458038 13 C 5.063442 2.381633 4.152530 2.433030 2.949911 14 C 3.921545 4.109287 6.414836 2.836325 5.065459 15 C 1.767462 4.156935 7.871387 3.049441 4.334071 16 C 5.265855 1.362291 3.601924 3.753066 3.514278 17 C 6.307831 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437765 5.682284 19 C 6.567851 2.343609 2.353752 4.888069 4.558350 20 C 7.448393 4.124030 2.363918 4.155269 4.699646 21 C 6.043232 3.873628 6.163558 4.230800 1.347638 22 C 1.724666 6.033376 10.200058 5.191932 5.930258 23 C 7.533841 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186614 5.226193 6.618747 25 C 7.161398 5.440125 6.709647 4.051578 2.100627 26 C 4.725931 8.745122 12.492621 6.597140 7.747070 27 C 4.998996 8.083590 11.133278 4.939248 6.688019 28 C 6.103596 10.021183 13.600218 7.517294 8.756976 29 C 6.319292 9.447561 12.357810 6.107446 7.831988 30 C 6.796327 10.344670 13.546350 7.313327 8.801717 31 C 8.224167 11.736634 14.809111 8.537933 10.034411 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344884 3.897640 7.469498 2.610948 2.077584 34 H 3.487525 2.315032 6.364462 3.367663 2.063690 35 H 4.397715 4.968681 6.971112 2.550513 5.230601 36 H 4.790286 3.922226 5.482396 3.124017 5.219257 37 H 3.804452 4.613880 7.099638 3.865379 5.975117 38 H 5.275189 4.630789 6.431849 0.978284 2.459594 39 H 6.524485 4.506887 4.508098 2.342155 3.885636 40 H 6.961867 2.577985 2.616897 5.859721 5.259816 41 H 8.404968 5.207600 2.604084 4.775116 5.492334 42 H 5.949254 3.499202 6.176039 4.903519 2.136183 43 H 2.456763 6.846823 11.160029 6.239670 6.764385 44 H 8.094932 6.444165 7.219882 4.649402 3.142203 45 H 4.455564 8.718770 12.727094 7.095821 7.998522 46 H 4.930761 7.468947 10.215315 4.011634 6.036912 47 H 6.801284 10.876508 14.591083 8.555689 9.661094 48 H 7.141970 9.924456 12.478938 6.256374 8.131146 6 7 8 9 10 6 N 0.000000 7 N 5.096830 0.000000 8 N 6.967558 2.262925 0.000000 9 N 7.635172 10.665164 12.640188 0.000000 10 C 3.245649 3.008962 4.534305 10.411759 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582171 2.447629 3.625978 10.435145 1.555464 13 C 4.696327 3.474429 4.466117 11.866998 1.542537 14 C 3.052186 5.431584 7.083461 10.149658 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541455 4.365622 4.754380 12.963488 2.585114 17 C 5.535154 3.762376 4.791739 12.274826 2.560604 18 C 1.384802 6.017535 7.778783 6.883409 4.472600 19 C 6.877094 5.295877 5.318001 14.268386 3.879526 20 C 6.872731 4.796069 5.347963 13.635439 3.858439 21 C 6.061144 2.209475 1.327229 12.248904 3.631556 22 C 2.320896 6.534285 8.002416 7.794420 4.859182 23 C 7.428453 5.449873 5.572519 14.550663 4.346590 24 C 2.463430 6.710964 8.602267 5.409236 5.576853 25 C 6.406557 1.327129 1.358841 11.685840 4.164371 26 C 3.757345 7.888684 9.665727 4.843277 6.869442 27 C 2.841774 6.503672 8.577285 4.845255 5.633411 28 C 4.894605 8.736333 10.578005 3.518502 7.967449 29 C 4.229946 7.503898 9.589711 3.519977 6.925617 30 C 5.091316 8.570616 10.549658 2.596134 7.999333 31 C 6.489158 9.695789 11.677554 1.164258 9.317565 32 H 3.335231 5.007832 6.146967 10.969037 2.149900 33 H 2.952241 2.746676 4.171377 9.455675 2.166981 34 H 4.068710 3.318943 3.932086 11.124109 2.198823 35 H 2.831677 5.336407 7.226793 9.373338 2.850324 36 H 4.089412 5.567806 7.052239 11.117657 2.786629 37 H 3.283025 6.432714 8.040158 10.195922 3.518752 38 H 3.798763 1.948932 4.087072 9.727237 1.947641 39 H 5.316844 3.602828 5.014781 11.583290 2.723637 40 H 7.603621 6.129836 5.873482 15.101983 4.740655 41 H 7.618915 5.369916 5.932648 14.054023 4.728496 42 H 6.414587 3.239055 2.154112 12.861924 4.036540 43 H 3.363977 7.402125 8.754218 7.763757 5.881602 44 H 7.111360 2.106056 2.153894 11.836969 5.001372 45 H 4.120199 8.306357 9.926020 5.643298 7.164062 46 H 2.461341 5.765530 7.925237 5.662558 4.851796 47 H 5.860463 9.683525 11.446733 3.500390 8.946406 48 H 4.857452 7.633389 9.780826 3.503116 7.247530 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636074 6.240937 4.770097 2.452530 23 C 5.092841 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585698 7.083417 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196324 6.728061 8.382726 6.642190 4.749246 27 C 5.240868 5.828154 7.095442 5.413754 4.134983 28 C 7.389636 7.851548 9.486562 7.721938 5.998567 29 C 6.605828 7.092795 8.365911 6.689897 5.523444 30 C 7.573392 8.018436 9.486862 7.750028 6.330100 31 C 8.950434 9.339399 10.787152 9.059961 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652075 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521930 7.245358 5.806328 3.512157 44 H 6.536844 4.481596 5.097804 7.349588 7.022896 45 H 6.384523 6.910188 8.652337 6.947102 4.881250 46 H 4.587798 5.228184 6.250645 4.655695 3.726503 47 H 8.329165 8.754225 10.470191 8.695967 6.895316 48 H 7.066107 7.518149 8.611250 7.018639 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204955 2.430216 0.000000 21 C 3.819928 4.350353 6.851453 4.586995 5.043039 22 C 6.699125 7.350490 1.374835 8.050762 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849330 1.474364 9.305397 9.220473 25 C 4.968106 4.412022 7.277515 5.652953 5.155874 26 C 9.166537 9.211352 2.517584 10.535606 10.578847 27 C 8.149311 7.629924 2.490562 9.457533 9.006046 28 C 10.362837 10.206870 3.789996 11.725429 11.588435 29 C 9.471370 8.799540 3.772762 10.763231 10.166386 30 C 10.507737 10.030181 4.287297 11.837062 11.409130 31 C 11.854682 11.249320 5.719157 13.170136 12.619371 32 H 2.750309 3.868178 4.322567 3.981730 4.836033 33 H 4.150496 4.513085 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575485 3.871273 4.126971 5.598084 5.022784 36 H 3.379584 3.033851 5.371782 4.165156 3.876806 37 H 4.555274 4.658964 4.314246 5.519770 5.604957 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831210 7.126465 4.436117 5.401258 43 H 7.620536 8.392067 2.219116 8.960274 9.642025 44 H 5.858909 4.972194 7.981658 6.443621 5.626585 45 H 9.291591 9.603514 2.749708 10.661808 10.944228 46 H 7.388330 6.671858 2.678978 8.652675 8.037143 47 H 11.293557 11.236291 4.664379 12.664406 12.616301 48 H 9.807863 8.878740 4.639598 11.046381 10.213949 21 22 23 24 25 21 C 0.000000 22 C 6.937160 0.000000 23 C 5.124449 8.895829 0.000000 24 C 7.823504 2.545196 9.849465 0.000000 25 C 2.097994 7.725859 5.710423 7.944574 0.000000 26 C 8.875903 3.036608 11.154560 1.406973 9.068698 27 C 7.964752 3.786660 9.810874 1.406464 7.727223 28 C 9.900718 4.422826 12.261272 2.431890 9.876839 29 C 9.089883 4.971103 11.047636 2.432116 8.656164 30 C 10.004682 5.234984 12.220596 2.813104 9.695154 31 C 11.223677 6.643168 13.493553 4.244980 10.761148 32 H 4.988759 4.228143 4.855461 5.705233 6.083746 33 H 3.207798 3.877199 6.151043 4.659187 3.883484 34 H 2.656257 4.664656 5.118690 6.069858 4.152248 35 H 6.450333 4.888056 5.757585 4.935857 6.578029 36 H 6.207125 5.794874 4.349117 6.428272 6.649664 37 H 7.053425 4.630461 5.961327 5.385207 7.645657 38 H 3.705614 5.723547 5.158625 5.645207 3.174786 39 H 4.725277 7.342170 3.377251 7.482248 4.343362 40 H 5.098476 8.544139 2.165047 10.014389 6.399774 41 H 5.823982 9.489337 2.146608 9.898512 5.621760 42 H 1.080756 7.005835 5.207019 8.215627 3.156844 43 H 7.684399 1.079839 9.868440 2.952490 8.541114 44 H 3.142669 8.543816 6.312704 8.506356 1.081126 45 H 9.044435 2.739168 11.398095 2.167362 9.464724 46 H 7.355935 4.052178 8.908178 2.149809 7.012068 47 H 10.756786 5.081669 13.250626 3.414228 10.792881 48 H 9.401423 5.912174 11.199395 3.414594 8.738145 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831301 6.158581 8.101230 7.540696 8.419296 33 H 5.748487 4.955046 6.845153 6.191588 7.043440 34 H 7.105770 6.517334 8.320313 7.822374 8.644711 35 H 6.274520 4.732300 7.219800 5.922352 7.075723 36 H 7.724102 6.403924 8.788618 7.648999 8.763130 37 H 6.545845 5.588492 7.650707 6.845966 7.788859 38 H 6.976199 5.284910 7.825306 6.356795 7.562088 39 H 8.873772 7.083562 9.761690 8.160693 9.451008 40 H 11.185448 10.275716 12.424301 11.608919 12.626335 41 H 11.282034 9.554943 12.219789 10.638456 11.933705 42 H 9.200121 8.519057 10.305976 9.700993 10.541360 43 H 2.926828 4.330352 4.266013 5.333068 5.313736 44 H 9.627648 8.138484 10.322368 8.943350 10.013885 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360248 3.261287 0.000000 34 H 10.004862 2.627892 1.778622 0.000000 35 H 8.321061 3.063828 4.280476 4.770096 0.000000 36 H 10.046847 2.501897 4.734407 4.553632 1.775594 37 H 9.103452 2.479984 4.867473 4.902670 1.773903 38 H 8.727071 4.050847 2.614621 3.474773 3.505338 39 H 10.601281 4.328446 4.554869 4.594173 3.571132 40 H 13.986252 4.506062 6.160590 4.657541 6.465946 41 H 13.081727 5.815113 6.625921 6.127891 5.585108 42 H 11.807057 4.952247 3.590985 2.557400 6.882579 43 H 6.651467 5.161605 4.726984 5.455462 5.940457 44 H 10.980879 7.016896 4.779593 5.204778 7.178613 45 H 4.589836 6.865258 5.949609 7.126950 6.738455 46 H 4.605449 5.591468 4.473882 6.014553 3.875138 47 H 2.681002 8.979101 7.730186 9.157811 8.238954 48 H 2.681836 8.067395 6.681200 8.342866 6.136880 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188715 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383240 4.731128 43 H 6.825909 5.584488 6.724306 8.405204 9.385452 44 H 7.340231 8.396047 3.701842 4.740042 7.225436 45 H 8.033186 6.757071 7.503325 9.377395 11.222587 46 H 5.574945 4.975931 4.378466 6.068890 9.523836 47 H 9.773759 8.564616 8.853809 10.817857 13.325063 48 H 7.894771 7.258442 6.438903 8.133603 11.950433 41 42 43 44 45 41 H 0.000000 42 H 6.271367 0.000000 43 H 10.535916 7.681635 0.000000 44 H 5.907862 4.172553 9.360538 0.000000 45 H 11.718148 9.246245 2.263639 10.105960 0.000000 46 H 8.539466 7.974190 4.802554 7.399684 4.301879 47 H 13.269393 11.114748 4.714018 11.244626 2.454478 48 H 10.582767 10.102270 6.354468 8.905865 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691963 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2285814688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3199 2889. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3164 597. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 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 0.000000547 -0.000002218 -0.000001617 2 9 0.000000329 -0.000002013 -0.000000516 3 9 -0.000000075 0.000000387 -0.000000085 4 8 -0.000000204 0.000001052 0.000000438 5 7 -0.000000246 -0.000000794 0.000002181 6 7 0.000000113 -0.000000041 -0.000001061 7 7 -0.000000404 0.000000104 0.000002823 8 7 -0.000000476 -0.000001076 0.000004039 9 7 -0.000000371 0.000002507 -0.000000025 10 6 -0.000000042 -0.000000058 0.000000067 11 6 0.000000202 -0.000000356 -0.000001247 12 6 0.000000002 -0.000001066 0.000000990 13 6 -0.000000042 0.000000039 0.000000017 14 6 0.000000184 0.000000729 -0.000002113 15 6 0.000000284 -0.000000732 -0.000001224 16 6 0.000000212 -0.000000905 -0.000000260 17 6 -0.000000149 0.000001148 0.000000325 18 6 0.000000213 -0.000000654 -0.000001098 19 6 0.000000165 -0.000000839 -0.000000259 20 6 -0.000000181 0.000001295 0.000000214 21 6 -0.000000109 -0.000001702 0.000002886 22 6 0.000000426 -0.000001854 -0.000001408 23 6 -0.000000037 0.000000283 -0.000000040 24 6 0.000000143 0.000000023 -0.000000892 25 6 -0.000000405 -0.000000050 0.000003709 26 6 0.000000224 -0.000000517 -0.000001048 27 6 -0.000000094 0.000001227 -0.000000541 28 6 0.000000093 0.000000119 -0.000000834 29 6 -0.000000207 0.000001871 -0.000000305 30 6 -0.000000146 0.000001319 -0.000000461 31 6 -0.000000153 0.000002014 -0.000000263 32 1 0.000000362 -0.000001116 -0.000001545 33 1 -0.000000001 -0.000001097 0.000001046 34 1 0.000000180 -0.000001965 0.000000677 35 1 0.000000044 0.000001503 -0.000001821 36 1 0.000000167 0.000000994 -0.000002135 37 1 0.000000346 0.000000485 -0.000003019 38 1 -0.000000314 0.000001066 0.000001300 39 1 -0.000000333 0.000001918 0.000000476 40 1 0.000000277 -0.000001614 -0.000000503 41 1 -0.000000350 0.000002144 0.000000413 42 1 -0.000000012 -0.000002472 0.000002576 43 1 0.000000541 -0.000002497 -0.000001593 44 1 -0.000000711 0.000000714 0.000004476 45 1 0.000000381 -0.000001433 -0.000001392 46 1 -0.000000177 0.000001636 -0.000000383 47 1 0.000000182 -0.000000297 -0.000000984 48 1 -0.000000376 0.000002791 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004476 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000017 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 74 DE= -1.96D-11 DEPred=-2.20D-11 R= 8.88D-01 Trust test= 8.88D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00240 0.00340 0.00436 0.00500 Eigenvalues --- 0.00742 0.00960 0.01302 0.01396 0.01472 Eigenvalues --- 0.01746 0.01792 0.01873 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02112 0.02119 0.02130 Eigenvalues --- 0.02137 0.02147 0.02162 0.02179 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02257 0.02391 Eigenvalues --- 0.02445 0.02504 0.02896 0.03778 0.04286 Eigenvalues --- 0.04764 0.04912 0.05403 0.05514 0.05517 Eigenvalues --- 0.05620 0.05837 0.05872 0.06519 0.07211 Eigenvalues --- 0.08008 0.08253 0.08297 0.09417 0.12521 Eigenvalues --- 0.14221 0.15344 0.15412 0.15982 0.15992 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16018 Eigenvalues --- 0.16028 0.16078 0.16122 0.16214 0.17183 Eigenvalues --- 0.18117 0.18950 0.19748 0.20205 0.21966 Eigenvalues --- 0.22355 0.22713 0.23046 0.23912 0.23975 Eigenvalues --- 0.24071 0.24365 0.24858 0.24950 0.25007 Eigenvalues --- 0.25220 0.25424 0.25765 0.26037 0.26376 Eigenvalues --- 0.26820 0.27696 0.28527 0.29292 0.30681 Eigenvalues --- 0.31217 0.31642 0.32623 0.34270 0.34420 Eigenvalues --- 0.34546 0.34656 0.34718 0.34830 0.35122 Eigenvalues --- 0.35219 0.35437 0.35495 0.35500 0.35534 Eigenvalues --- 0.35623 0.35675 0.35731 0.35923 0.36075 Eigenvalues --- 0.36129 0.40815 0.41058 0.41521 0.41683 Eigenvalues --- 0.42002 0.42744 0.43937 0.44343 0.45031 Eigenvalues --- 0.45653 0.46141 0.46442 0.46866 0.47163 Eigenvalues --- 0.47183 0.48075 0.48611 0.49425 0.50740 Eigenvalues --- 0.51293 0.53043 0.53689 0.54994 0.59450 Eigenvalues --- 0.62080 0.63301 1.25587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.42109911D-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: 0.83654 0.16346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 -0.00000 0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 -0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 -0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R5 2.67366 -0.00000 -0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 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-3.13999 D97 3.14104 0.00000 -0.00000 0.00000 0.00000 3.14104 D98 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D99 -0.00168 0.00000 -0.00000 0.00000 0.00000 -0.00168 D100 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D101 -3.13781 -0.00000 -0.00000 -0.00000 -0.00000 -3.13781 D102 0.00917 -0.00000 -0.00000 0.00000 -0.00000 0.00917 D103 0.00306 0.00000 -0.00000 -0.00000 -0.00000 0.00306 D104 -3.13314 -0.00000 -0.00000 0.00000 -0.00000 -3.13314 D105 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00239 0.00000 0.00000 -0.00000 0.00000 -0.00239 D108 3.14115 -0.00000 0.00000 -0.00000 0.00000 3.14115 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14067 -0.00000 -0.00000 0.00000 -0.00000 -3.14067 D111 3.13459 -0.00000 0.00000 -0.00000 0.00000 3.13459 D112 -0.00439 0.00000 0.00000 -0.00000 0.00000 -0.00439 D113 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D114 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 -0.00000 0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.989954D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788631 2.573318 2 9 0 -3.574814 -1.117930 1.751755 3 9 0 -7.052548 -1.122859 -1.405410 4 8 0 -0.882031 0.262068 -1.288564 5 7 0 -2.111505 2.063634 0.702105 6 7 0 1.548883 -1.025123 0.243729 7 7 0 -1.791317 2.766982 -0.420117 8 7 0 -3.438900 3.816352 0.722303 9 7 0 8.657592 1.019041 -1.649286 10 6 0 -1.570867 -0.221839 -0.151415 11 6 0 -0.894435 -1.581159 0.257369 12 6 0 -1.432240 0.809480 1.004712 13 6 0 -3.057711 -0.467871 -0.480330 14 6 0 -0.816472 -2.551466 -0.935766 15 6 0 0.477238 -1.408287 0.870461 16 6 0 -3.986465 -0.899733 0.471610 17 6 0 -3.548647 -0.270446 -1.777058 18 6 0 2.662382 -0.996687 1.066522 19 6 0 -5.327288 -1.127112 0.195717 20 6 0 -4.886923 -0.485077 -2.106417 21 6 0 -3.094687 2.706111 1.362943 22 6 0 2.421632 -1.379285 2.364917 23 6 0 -5.754504 -0.909979 -1.108746 24 6 0 3.956495 -0.572111 0.501938 25 6 0 -2.618362 3.803197 -0.360745 26 6 0 5.141210 -0.601617 1.260328 27 6 0 4.020740 -0.122737 -0.829256 28 6 0 6.349479 -0.193847 0.713208 29 6 0 5.224569 0.286951 -1.387292 30 6 0 6.400550 0.255129 -0.618697 31 6 0 7.645247 0.676350 -1.187531 32 1 0 -1.536837 -2.021098 1.024841 33 1 0 -0.372163 1.022280 1.156668 34 1 0 -1.858025 0.424819 1.930458 35 1 0 -0.164091 -2.148531 -1.711282 36 1 0 -1.808305 -2.720569 -1.361900 37 1 0 -0.415539 -3.514100 -0.607322 38 1 0 -1.063163 1.220988 -1.357149 39 1 0 -2.850963 0.053154 -2.539706 40 1 0 -6.007479 -1.459902 0.969960 41 1 0 -5.254768 -0.328860 -3.113861 42 1 0 -3.515335 2.339356 2.288458 43 1 0 3.110586 -1.440105 3.194190 44 1 0 -2.621742 4.570516 -1.122351 45 1 0 5.125887 -0.950346 2.287132 46 1 0 3.111287 -0.098641 -1.417209 47 1 0 7.255672 -0.222268 1.308163 48 1 0 5.261011 0.632622 -2.414619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461951 0.000000 3 F 8.791921 4.697058 0.000000 4 O 4.670476 4.289407 6.325105 0.000000 5 N 5.155839 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341818 8.758642 3.148671 4.811337 7 N 6.018281 4.794834 6.616813 2.802783 1.362572 8 N 7.243387 5.042359 6.479307 4.818101 2.198728 9 N 9.386002 12.874994 15.857355 9.576405 11.072202 10 C 3.912608 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395093 2.405733 3.868277 12 C 3.743445 2.977181 6.413305 2.421054 1.458038 13 C 5.063442 2.381633 4.152530 2.433030 2.949911 14 C 3.921546 4.109287 6.414836 2.836325 5.065460 15 C 1.767462 4.156935 7.871387 3.049441 4.334071 16 C 5.265855 1.362291 3.601924 3.753066 3.514278 17 C 6.307831 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437765 5.682285 19 C 6.567851 2.343609 2.353752 4.888069 4.558350 20 C 7.448393 4.124030 2.363918 4.155269 4.699646 21 C 6.043230 3.873628 6.163559 4.230801 1.347638 22 C 1.724666 6.033376 10.200058 5.191931 5.930258 23 C 7.533841 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653795 11.186614 5.226193 6.618749 25 C 7.161397 5.440124 6.709647 4.051578 2.100627 26 C 4.725931 8.745121 12.492621 6.597139 7.747067 27 C 4.998996 8.083592 11.133279 4.939252 6.688027 28 C 6.103597 10.021183 13.600218 7.517293 8.756974 29 C 6.319292 9.447563 12.357811 6.107449 7.831996 30 C 6.796327 10.344671 13.546351 7.313328 8.801721 31 C 8.224167 11.736636 14.809112 8.537934 10.034415 32 H 2.779188 2.344667 6.093933 3.315639 4.137564 33 H 3.344883 3.897640 7.469498 2.610948 2.077584 34 H 3.487523 2.315032 6.364463 3.367663 2.063690 35 H 4.397716 4.968681 6.971111 2.550513 5.230602 36 H 4.790286 3.922226 5.482395 3.124018 5.219257 37 H 3.804453 4.613880 7.099638 3.865379 5.975117 38 H 5.275188 4.630789 6.431849 0.978284 2.459594 39 H 6.524485 4.506887 4.508098 2.342156 3.885636 40 H 6.961867 2.577985 2.616897 5.859721 5.259816 41 H 8.404968 5.207600 2.604084 4.775116 5.492334 42 H 5.949252 3.499203 6.176040 4.903519 2.136183 43 H 2.456762 6.846823 11.160029 6.239669 6.764385 44 H 8.094931 6.444164 7.219881 4.649402 3.142203 45 H 4.455564 8.718768 12.727094 7.095818 7.998514 46 H 4.930761 7.468951 10.215317 4.011640 6.036927 47 H 6.801284 10.876507 14.591082 8.555687 9.661089 48 H 7.141970 9.924460 12.478940 6.256379 8.131159 6 7 8 9 10 6 N 0.000000 7 N 5.096831 0.000000 8 N 6.967560 2.262925 0.000000 9 N 7.635173 10.665170 12.640194 0.000000 10 C 3.245650 3.008962 4.534305 10.411761 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582172 2.447629 3.625978 10.435148 1.555464 13 C 4.696328 3.474428 4.466117 11.866999 1.542537 14 C 3.052185 5.431584 7.083462 10.149656 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541455 4.365621 4.754380 12.963489 2.585114 17 C 5.535154 3.762375 4.791740 12.274826 2.560604 18 C 1.384802 6.017535 7.778783 6.883409 4.472600 19 C 6.877094 5.295877 5.318001 14.268387 3.879525 20 C 6.872731 4.796068 5.347964 13.635440 3.858439 21 C 6.061145 2.209475 1.327229 12.248909 3.631556 22 C 2.320896 6.534285 8.002416 7.794421 4.859182 23 C 7.428453 5.449873 5.572520 14.550664 4.346590 24 C 2.463431 6.710966 8.602269 5.409236 5.576853 25 C 6.406559 1.327129 1.358841 11.685846 4.164370 26 C 3.757345 7.888681 9.665723 4.843277 6.869441 27 C 2.841774 6.503682 8.577295 4.845255 5.633414 28 C 4.894605 8.736332 10.578003 3.518502 7.967449 29 C 4.229946 7.503908 9.589722 3.519977 6.925620 30 C 5.091317 8.570620 10.549662 2.596134 7.999334 31 C 6.489158 9.695794 11.677560 1.164258 9.317566 32 H 3.335231 5.007831 6.146966 10.969037 2.149900 33 H 2.952242 2.746677 4.171377 9.455679 2.166981 34 H 4.068711 3.318943 3.932086 11.124112 2.198823 35 H 2.831677 5.336407 7.226793 9.373337 2.850324 36 H 4.089412 5.567806 7.052240 11.117655 2.786629 37 H 3.283024 6.432714 8.040158 10.195919 3.518752 38 H 3.798764 1.948932 4.087073 9.727240 1.947641 39 H 5.316844 3.602828 5.014781 11.583290 2.723637 40 H 7.603621 6.129836 5.873482 15.101984 4.740655 41 H 7.618915 5.369915 5.932649 14.054023 4.728495 42 H 6.414588 3.239055 2.154112 12.861929 4.036540 43 H 3.363978 7.402124 8.754218 7.763758 5.881602 44 H 7.111361 2.106056 2.153894 11.836976 5.001372 45 H 4.120200 8.306349 9.926010 5.643298 7.164060 46 H 2.461340 5.765545 7.925253 5.662558 4.851802 47 H 5.860464 9.683521 11.446726 3.500390 8.946404 48 H 4.857451 7.633404 9.780842 3.503116 7.247534 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475711 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636073 6.240937 4.770097 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585700 7.083417 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196325 6.728059 8.382725 6.642192 4.749246 27 C 5.240868 5.828161 7.095444 5.413750 4.134982 28 C 7.389636 7.851547 9.486561 7.721939 5.998567 29 C 6.605828 7.092801 8.365913 6.689893 5.523444 30 C 7.573392 8.018439 9.486863 7.750027 6.330100 31 C 8.950434 9.339402 10.787154 9.059960 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211254 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652075 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656517 43 H 4.968401 5.521930 7.245358 5.806328 3.512157 44 H 6.536844 4.481596 5.097804 7.349588 7.022896 45 H 6.384524 6.910182 8.652335 6.947107 4.881250 46 H 4.587797 5.228195 6.250649 4.655688 3.726503 47 H 8.329166 8.754222 10.470190 8.695970 6.895316 48 H 7.066107 7.518159 8.611253 7.018634 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204955 2.430216 0.000000 21 C 3.819928 4.350353 6.851454 4.586995 5.043039 22 C 6.699125 7.350490 1.374835 8.050762 8.614371 23 C 2.371412 2.391956 8.693865 1.389707 1.388736 24 C 7.949772 7.849330 1.474364 9.305398 9.220473 25 C 4.968105 4.412022 7.277516 5.652953 5.155874 26 C 9.166536 9.211352 2.517584 10.535606 10.578847 27 C 8.149313 7.629926 2.490562 9.457535 9.006047 28 C 10.362836 10.206870 3.789996 11.725428 11.588435 29 C 9.471372 8.799542 3.772762 10.763233 10.166388 30 C 10.507738 10.030182 4.287297 11.837062 11.409131 31 C 11.854683 11.249321 5.719157 13.170137 12.619372 32 H 2.750309 3.868178 4.322567 3.981730 4.836033 33 H 4.150496 4.513085 3.645932 5.486034 5.770867 34 H 2.900505 4.133675 4.816757 4.177750 5.128205 35 H 4.575484 3.871272 4.126971 5.598084 5.022783 36 H 3.379584 3.033851 5.371782 4.165155 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604957 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126465 4.436118 5.401259 43 H 7.620536 8.392067 2.219117 8.960274 9.642025 44 H 5.858908 4.972193 7.981659 6.443621 5.626584 45 H 9.291590 9.603512 2.749709 10.661807 10.944227 46 H 7.388333 6.671861 2.678978 8.652678 8.037145 47 H 11.293556 11.236290 4.664379 12.664405 12.616300 48 H 9.807866 8.878743 4.639598 11.046383 10.213951 21 22 23 24 25 21 C 0.000000 22 C 6.937159 0.000000 23 C 5.124450 8.895829 0.000000 24 C 7.823505 2.545197 9.849466 0.000000 25 C 2.097995 7.725859 5.710423 7.944576 0.000000 26 C 8.875899 3.036608 11.154559 1.406973 9.068695 27 C 7.964761 3.786661 9.810875 1.406464 7.727233 28 C 9.900716 4.422827 12.261272 2.431890 9.876837 29 C 9.089892 4.971104 11.047637 2.432116 8.656174 30 C 10.004686 5.234984 12.220597 2.813104 9.695159 31 C 11.223682 6.643168 13.493554 4.244980 10.761154 32 H 4.988759 4.228143 4.855461 5.705233 6.083745 33 H 3.207798 3.877199 6.151043 4.659188 3.883484 34 H 2.656256 4.664655 5.118691 6.069859 4.152248 35 H 6.450333 4.888057 5.757585 4.935856 6.578029 36 H 6.207125 5.794874 4.349117 6.428272 6.649664 37 H 7.053425 4.630461 5.961327 5.385206 7.645657 38 H 3.705614 5.723547 5.158625 5.645208 3.174787 39 H 4.725277 7.342170 3.377251 7.482248 4.343362 40 H 5.098476 8.544139 2.165047 10.014390 6.399773 41 H 5.823983 9.489337 2.146608 9.898512 5.621760 42 H 1.080756 7.005834 5.207020 8.215628 3.156844 43 H 7.684399 1.079839 9.868440 2.952490 8.541114 44 H 3.142669 8.543816 6.312703 8.506358 1.081126 45 H 9.044426 2.739168 11.398094 2.167362 9.464714 46 H 7.355949 4.052179 8.908181 2.149809 7.012085 47 H 10.756780 5.081669 13.250626 3.414228 10.792876 48 H 9.401436 5.912175 11.199397 3.414594 8.738161 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728801 2.459484 2.459922 1.431876 32 H 6.831302 6.158580 8.101231 7.540696 8.419296 33 H 5.748484 4.955054 6.845151 6.191596 7.043443 34 H 7.105768 6.517340 8.320311 7.822379 8.644713 35 H 6.274522 4.732296 7.219802 5.922348 7.075722 36 H 7.724104 6.403921 8.788620 7.648996 8.763129 37 H 6.545848 5.588486 7.650709 6.845960 7.788857 38 H 6.976197 5.284916 7.825305 6.356800 7.562090 39 H 8.873771 7.083564 9.761690 8.160695 9.451009 40 H 11.185447 10.275717 12.424300 11.608921 12.626336 41 H 11.282034 9.554944 12.219789 10.638457 11.933705 42 H 9.200117 8.519065 10.305974 9.701002 10.541363 43 H 2.926827 4.330353 4.266013 5.333069 5.313737 44 H 9.627645 8.138495 10.322366 8.943362 10.013890 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360252 3.261287 0.000000 34 H 10.004865 2.627891 1.778622 0.000000 35 H 8.321060 3.063828 4.280476 4.770096 0.000000 36 H 10.046845 2.501897 4.734407 4.553632 1.775594 37 H 9.103449 2.479984 4.867473 4.902670 1.773903 38 H 8.727074 4.050847 2.614621 3.474774 3.505339 39 H 10.601282 4.328446 4.554869 4.594173 3.571132 40 H 13.986253 4.506062 6.160590 4.657542 6.465946 41 H 13.081727 5.815113 6.625921 6.127891 5.585107 42 H 11.807061 4.952246 3.590984 2.557400 6.882579 43 H 6.651467 5.161605 4.726984 5.455461 5.940457 44 H 10.980886 7.016896 4.779593 5.204778 7.178613 45 H 4.589836 6.865259 5.949602 7.126944 6.738459 46 H 4.605449 5.591467 4.473895 6.014562 3.875130 47 H 2.681002 8.979102 7.730182 9.157808 8.238957 48 H 2.681836 8.067394 6.681211 8.342874 6.136874 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188715 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383240 4.731129 43 H 6.825909 5.584488 6.724305 8.405204 9.385451 44 H 7.340231 8.396047 3.701843 4.740042 7.225436 45 H 8.033190 6.757078 7.503321 9.377394 11.222586 46 H 5.574939 4.975920 4.378477 6.068893 9.523839 47 H 9.773761 8.564620 8.853806 10.817856 13.325063 48 H 7.894766 7.258433 6.438912 8.133606 11.950435 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681634 0.000000 44 H 5.907862 4.172553 9.360538 0.000000 45 H 11.718147 9.246235 2.263638 10.105951 0.000000 46 H 8.539467 7.974204 4.802555 7.399702 4.301879 47 H 13.269392 11.114742 4.714018 11.244620 2.454478 48 H 10.582768 10.102283 6.354469 8.905883 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691963 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2285154115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2857 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1649 1449. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000519 -0.000002225 -0.000001611 2 9 0.000000333 -0.000002017 -0.000000489 3 9 -0.000000050 0.000000392 -0.000000079 4 8 -0.000000198 0.000001043 0.000000419 5 7 -0.000000187 -0.000000884 0.000002181 6 7 0.000000128 -0.000000048 -0.000001024 7 7 -0.000000407 0.000000144 0.000002803 8 7 -0.000000414 -0.000001059 0.000003939 9 7 -0.000000305 0.000002533 -0.000000054 10 6 -0.000000009 -0.000000063 0.000000082 11 6 0.000000209 -0.000000350 -0.000001229 12 6 0.000000009 -0.000001078 0.000000976 13 6 -0.000000016 0.000000050 0.000000022 14 6 0.000000190 0.000000730 -0.000002111 15 6 0.000000275 -0.000000735 -0.000001245 16 6 0.000000170 -0.000000914 -0.000000246 17 6 -0.000000187 0.000001152 0.000000275 18 6 0.000000240 -0.000000647 -0.000001117 19 6 0.000000142 -0.000000835 -0.000000287 20 6 -0.000000201 0.000001285 0.000000231 21 6 -0.000000144 -0.000001640 0.000002872 22 6 0.000000429 -0.000001843 -0.000001435 23 6 -0.000000021 0.000000284 -0.000000037 24 6 0.000000119 0.000000022 -0.000000914 25 6 -0.000000490 -0.000000014 0.000003781 26 6 0.000000264 -0.000000514 -0.000001069 27 6 -0.000000074 0.000001245 -0.000000548 28 6 0.000000110 0.000000148 -0.000000946 29 6 -0.000000127 0.000001875 -0.000000230 30 6 -0.000000089 0.000001335 -0.000000474 31 6 -0.000000387 0.000001932 -0.000000158 32 1 0.000000363 -0.000001120 -0.000001545 33 1 0.000000004 -0.000001096 0.000001046 34 1 0.000000172 -0.000001970 0.000000685 35 1 0.000000045 0.000001504 -0.000001821 36 1 0.000000159 0.000000991 -0.000002139 37 1 0.000000345 0.000000484 -0.000003019 38 1 -0.000000321 0.000001071 0.000001311 39 1 -0.000000322 0.000001920 0.000000473 40 1 0.000000285 -0.000001611 -0.000000504 41 1 -0.000000346 0.000002142 0.000000420 42 1 -0.000000024 -0.000002485 0.000002605 43 1 0.000000556 -0.000002493 -0.000001584 44 1 -0.000000706 0.000000680 0.000004502 45 1 0.000000374 -0.000001453 -0.000001382 46 1 -0.000000178 0.000001646 -0.000000372 47 1 0.000000156 -0.000000314 -0.000000990 48 1 -0.000000392 0.000002799 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004502 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000017 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 Trust test= 0.00D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00088 0.00240 0.00323 0.00455 0.00500 Eigenvalues --- 0.00738 0.00961 0.01301 0.01395 0.01473 Eigenvalues --- 0.01746 0.01782 0.01872 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02112 0.02119 0.02130 Eigenvalues --- 0.02137 0.02147 0.02162 0.02178 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02257 0.02391 Eigenvalues --- 0.02445 0.02506 0.02895 0.03779 0.04271 Eigenvalues --- 0.04758 0.04906 0.05393 0.05510 0.05517 Eigenvalues --- 0.05620 0.05844 0.05873 0.06516 0.07211 Eigenvalues --- 0.08021 0.08254 0.08276 0.09417 0.12504 Eigenvalues --- 0.14218 0.15351 0.15365 0.15983 0.15992 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16018 Eigenvalues --- 0.16027 0.16079 0.16120 0.16208 0.17181 Eigenvalues --- 0.18114 0.18935 0.19752 0.20276 0.21967 Eigenvalues --- 0.22355 0.22715 0.22999 0.23919 0.23959 Eigenvalues --- 0.24060 0.24368 0.24866 0.24951 0.25007 Eigenvalues --- 0.25221 0.25423 0.25764 0.26039 0.26370 Eigenvalues --- 0.26805 0.27721 0.28514 0.29291 0.30660 Eigenvalues --- 0.31232 0.31664 0.32773 0.34275 0.34420 Eigenvalues --- 0.34546 0.34661 0.34718 0.34834 0.35123 Eigenvalues --- 0.35213 0.35437 0.35485 0.35498 0.35534 Eigenvalues --- 0.35621 0.35674 0.35733 0.35924 0.36079 Eigenvalues --- 0.36144 0.40770 0.41048 0.41491 0.41651 Eigenvalues --- 0.41972 0.42740 0.43943 0.44333 0.45040 Eigenvalues --- 0.45639 0.46144 0.46457 0.46858 0.47159 Eigenvalues --- 0.47182 0.48071 0.48592 0.49400 0.50687 Eigenvalues --- 0.51287 0.53011 0.53655 0.54988 0.59477 Eigenvalues --- 0.62138 0.63271 1.25523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.12132314D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.83585216D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 0.00000 0.00000 0.00000 2.62616 R35 2.04655 -0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 -0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 -0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 -0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 -0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 -0.00000 0.00000 -0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 -0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A28 2.10926 0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 -0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89607 0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 -0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 0.00000 0.00000 0.00000 2.10678 A38 2.19722 0.00000 0.00000 -0.00000 -0.00000 2.19722 A39 2.08116 0.00000 0.00000 -0.00000 -0.00000 2.08116 A40 2.04043 -0.00000 0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 -0.00000 0.00000 0.00000 0.00000 2.16160 A42 2.13325 -0.00000 0.00000 0.00000 0.00000 2.13325 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A45 1.99830 -0.00000 0.00000 0.00000 0.00000 1.99831 A46 2.07621 -0.00000 0.00000 0.00000 0.00000 2.07621 A47 2.20867 0.00000 0.00000 -0.00000 -0.00000 2.20867 A48 2.04661 -0.00000 0.00000 0.00000 0.00000 2.04661 A49 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A50 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A52 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A55 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A56 2.20966 -0.00000 0.00000 0.00000 0.00000 2.20966 A57 1.92725 -0.00000 0.00000 -0.00000 -0.00000 1.92725 A58 2.10459 0.00000 0.00000 0.00000 0.00000 2.10459 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25133 A60 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A61 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 0.00000 0.00000 -0.00000 -0.00000 2.12544 A64 2.08811 0.00000 0.00000 0.00000 0.00000 2.08811 A65 2.06964 -0.00000 0.00000 0.00000 0.00000 2.06964 A66 2.00372 -0.00000 0.00000 0.00000 0.00000 2.00372 A67 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12304 A68 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A71 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A72 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A75 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A76 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A77 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A78 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A79 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A80 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A83 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A84 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.11370 -0.00000 0.00000 -0.00000 -0.00000 3.11370 D3 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D4 3.13500 0.00000 0.00000 -0.00001 -0.00001 3.13499 D5 -2.79323 -0.00000 0.00000 -0.00000 -0.00000 -2.79323 D6 -0.71566 0.00000 0.00000 -0.00000 -0.00000 -0.71566 D7 1.40947 0.00000 0.00000 -0.00000 -0.00000 1.40947 D8 3.12109 -0.00000 0.00000 0.00000 0.00000 3.12109 D9 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D10 -0.99103 0.00000 0.00000 -0.00000 -0.00000 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-0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.170281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788621 2.573327 2 9 0 -3.574816 -1.117919 1.751760 3 9 0 -7.052546 -1.122869 -1.405410 4 8 0 -0.882030 0.262061 -1.288565 5 7 0 -2.111505 2.063638 0.702094 6 7 0 1.548882 -1.025123 0.243735 7 7 0 -1.791316 2.766979 -0.420132 8 7 0 -3.438900 3.816356 0.722281 9 7 0 8.657588 1.019051 -1.649284 10 6 0 -1.570866 -0.221840 -0.151414 11 6 0 -0.894436 -1.581158 0.257378 12 6 0 -1.432240 0.809485 1.004708 13 6 0 -3.057710 -0.467874 -0.480328 14 6 0 -0.816472 -2.551472 -0.935751 15 6 0 0.477238 -1.408283 0.870469 16 6 0 -3.986465 -0.899730 0.471613 17 6 0 -3.548644 -0.270457 -1.777059 18 6 0 2.662382 -0.996686 1.066526 19 6 0 -5.327288 -1.127111 0.195720 20 6 0 -4.886920 -0.485091 -2.106418 21 6 0 -3.094687 2.706118 1.362927 22 6 0 2.421633 -1.379278 2.364922 23 6 0 -5.754503 -0.909987 -1.108745 24 6 0 3.956495 -0.572111 0.501940 25 6 0 -2.618361 3.803195 -0.360766 26 6 0 5.141221 -0.601677 1.260309 27 6 0 4.020728 -0.122678 -0.829235 28 6 0 6.349490 -0.193904 0.713189 29 6 0 5.224556 0.287013 -1.387271 30 6 0 6.400548 0.255133 -0.618696 31 6 0 7.645244 0.676357 -1.187530 32 1 0 -1.536837 -2.021093 1.024853 33 1 0 -0.372163 1.022286 1.156663 34 1 0 -1.858026 0.424829 1.930456 35 1 0 -0.164092 -2.148541 -1.711270 36 1 0 -1.808305 -2.720577 -1.361885 37 1 0 -0.415539 -3.514104 -0.607302 38 1 0 -1.063162 1.220980 -1.357155 39 1 0 -2.850960 0.053138 -2.539708 40 1 0 -6.007480 -1.459896 0.969964 41 1 0 -5.254763 -0.328880 -3.113864 42 1 0 -3.515337 2.339368 2.288444 43 1 0 3.110588 -1.440090 3.194196 44 1 0 -2.621740 4.570510 -1.122376 45 1 0 5.125908 -0.950458 2.287096 46 1 0 3.111266 -0.098538 -1.417173 47 1 0 7.255692 -0.222372 1.308128 48 1 0 5.260988 0.632731 -2.414583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670476 4.289407 6.325104 0.000000 5 N 5.155842 3.655869 6.245741 2.952966 0.000000 6 N 2.575545 5.341819 8.758641 3.148669 4.811337 7 N 6.018284 4.794833 6.616814 2.802783 1.362571 8 N 7.243390 5.042357 6.479309 4.818101 2.198728 9 N 9.386001 12.874993 15.857351 9.576401 11.072195 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743448 2.977181 6.413306 2.421054 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949911 14 C 3.921545 4.109288 6.414834 2.836325 5.065459 15 C 1.767462 4.156937 7.871387 3.049440 4.334071 16 C 5.265858 1.362291 3.601924 3.753066 3.514277 17 C 6.307831 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275897 10.025279 4.437764 5.682287 19 C 6.567854 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699647 21 C 6.043234 3.873626 6.163560 4.230800 1.347638 22 C 1.724666 6.033380 10.200060 5.191931 5.930262 23 C 7.533843 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653797 11.186612 5.226191 6.618750 25 C 7.161400 5.440122 6.709648 4.051578 2.100627 26 C 4.725931 8.745132 12.492624 6.597148 7.747099 27 C 4.998995 8.083583 11.133272 4.939235 6.687991 28 C 6.103596 10.021192 13.600220 7.517300 8.757000 29 C 6.319291 9.447555 12.357804 6.107435 7.831962 30 C 6.796326 10.344671 13.546348 7.313324 8.801717 31 C 8.224166 11.736635 14.809109 8.537930 10.034409 32 H 2.779189 2.344669 6.093933 3.315639 4.137564 33 H 3.344886 3.897641 7.469499 2.610947 2.077584 34 H 3.487526 2.315032 6.364464 3.367663 2.063690 35 H 4.397715 4.968681 6.971108 2.550513 5.230601 36 H 4.790286 3.922226 5.482392 3.124019 5.219257 37 H 3.804452 4.613881 7.099636 3.865379 5.975116 38 H 5.275189 4.630789 6.431848 0.978284 2.459594 39 H 6.524485 4.506887 4.508098 2.342155 3.885638 40 H 6.961870 2.577985 2.616897 5.859721 5.259816 41 H 8.404968 5.207600 2.604084 4.775116 5.492336 42 H 5.949256 3.499200 6.176042 4.903519 2.136183 43 H 2.456763 6.846827 11.160031 6.239668 6.764387 44 H 8.094933 6.444163 7.219882 4.649402 3.142203 45 H 4.455563 8.718786 12.727100 7.095835 7.998572 46 H 4.930760 7.468933 10.215305 4.011606 6.036856 47 H 6.801284 10.876521 14.591088 8.555700 9.661132 48 H 7.141969 9.924445 12.478929 6.256355 8.131102 6 7 8 9 10 6 N 0.000000 7 N 5.096831 0.000000 8 N 6.967560 2.262925 0.000000 9 N 7.635172 10.665161 12.640184 0.000000 10 C 3.245649 3.008961 4.534304 10.411758 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572392 12 C 3.582172 2.447629 3.625978 10.435143 1.555464 13 C 4.696327 3.474428 4.466117 11.866996 1.542537 14 C 3.052185 5.431584 7.083461 10.149659 2.571280 15 C 1.299242 4.923901 6.531076 8.897147 2.578105 16 C 5.541455 4.365621 4.754379 12.963487 2.585114 17 C 5.535152 3.762376 4.791741 12.274822 2.560604 18 C 1.384802 6.017537 7.778786 6.883408 4.472601 19 C 6.877094 5.295876 5.318001 14.268384 3.879526 20 C 6.872729 4.796069 5.347966 13.635435 3.858439 21 C 6.061146 2.209475 1.327229 12.248901 3.631555 22 C 2.320896 6.534288 8.002420 7.794419 4.859183 23 C 7.428452 5.449873 5.572521 14.550660 4.346590 24 C 2.463431 6.710967 8.602271 5.409236 5.576853 25 C 6.406558 1.327129 1.358841 11.685836 4.164370 26 C 3.757344 7.888714 9.665763 4.843276 6.869451 27 C 2.841776 6.503640 8.577251 4.845255 5.633400 28 C 4.894604 8.736359 10.578036 3.518501 7.967456 29 C 4.229947 7.503869 9.589679 3.519977 6.925608 30 C 5.091317 8.570615 10.549657 2.596134 7.999332 31 C 6.489158 9.695786 11.677552 1.164258 9.317563 32 H 3.335231 5.007831 6.146966 10.969037 2.149900 33 H 2.952243 2.746676 4.171377 9.455673 2.166980 34 H 4.068711 3.318942 3.932086 11.124107 2.198823 35 H 2.831676 5.336407 7.226793 9.373340 2.850323 36 H 4.089411 5.567806 7.052239 11.117658 2.786630 37 H 3.283023 6.432713 8.040158 10.195923 3.518752 38 H 3.798763 1.948932 4.087072 9.727235 1.947641 39 H 5.316842 3.602830 5.014784 11.583285 2.723637 40 H 7.603621 6.129835 5.873481 15.101982 4.740655 41 H 7.618912 5.369917 5.932652 14.054018 4.728495 42 H 6.414589 3.239055 2.154112 12.861922 4.036540 43 H 3.363978 7.402125 8.754220 7.763755 5.881603 44 H 7.111361 2.106056 2.153894 11.836965 5.001372 45 H 4.120196 8.306408 9.926082 5.643298 7.164077 46 H 2.461344 5.765466 7.925171 5.662558 4.851774 47 H 5.860462 9.683566 11.446782 3.500390 8.946418 48 H 4.857454 7.633337 9.780768 3.503115 7.247514 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929612 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510251 17 C 3.591893 3.658370 1.400535 3.657265 4.950937 18 C 3.694223 4.475713 5.949105 4.304521 2.232197 19 C 4.456472 4.424507 2.458174 4.863793 5.850373 20 C 4.767476 4.825955 2.447544 4.712635 6.203896 21 C 4.944096 2.547404 3.670583 6.173851 5.470783 22 C 3.934312 4.636077 6.240938 4.770096 2.452530 23 C 5.092840 5.109328 2.804116 5.206587 6.557453 24 C 4.960798 5.585701 7.083417 5.363399 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185320 26 C 6.196322 6.728083 8.382732 6.642176 4.749245 27 C 5.240870 5.828133 7.095433 5.413768 4.134984 28 C 7.389634 7.851566 9.486567 7.721926 5.998566 29 C 6.605830 7.092776 8.365903 6.689909 5.523445 30 C 7.573392 8.018436 9.486861 7.750028 6.330100 31 C 8.950434 9.339397 10.787151 9.059962 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165016 2.590571 34 H 2.784184 1.089157 2.836907 4.261261 3.152353 35 H 2.175063 4.211254 3.565513 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784521 3.892006 2.134301 3.673664 4.984171 40 H 5.163885 5.107262 3.433453 5.636475 6.485687 41 H 5.652073 5.733254 3.432473 5.420564 7.063700 42 H 5.134674 2.885795 3.969399 6.449776 5.656518 43 H 4.968401 5.521932 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022896 45 H 6.384519 6.910226 8.652348 6.947077 4.881247 46 H 4.587802 5.228141 6.250628 4.655725 3.726505 47 H 8.329163 8.754253 10.470200 8.695949 6.895315 48 H 7.066110 7.518117 8.611237 7.018662 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676114 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204953 2.430216 0.000000 21 C 3.819927 4.350355 6.851457 4.586995 5.043041 22 C 6.699128 7.350490 1.374835 8.050764 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949772 7.849328 1.474364 9.305398 9.220471 25 C 4.968104 4.412024 7.277518 5.652953 5.155875 26 C 9.166545 9.211356 2.517584 10.535612 10.578850 27 C 8.149304 7.629915 2.490562 9.457527 9.006038 28 C 10.362843 10.206873 3.789996 11.725433 11.588437 29 C 9.471363 8.799531 3.772762 10.763225 10.166379 30 C 10.507737 10.030178 4.287296 11.837061 11.409127 31 C 11.854681 11.249317 5.719156 13.170135 12.619368 32 H 2.750310 3.868178 4.322568 3.981731 4.836032 33 H 4.150496 4.513086 3.645935 5.486035 5.770867 34 H 2.900506 4.133676 4.816759 4.177751 5.128206 35 H 4.575483 3.871269 4.126969 5.598082 5.022780 36 H 3.379583 3.033849 5.371780 4.165154 3.876803 37 H 4.555274 4.658962 4.314243 5.519769 5.604954 38 H 4.048148 2.928878 4.967087 5.109571 4.253609 39 H 3.356394 1.083103 6.671131 3.873984 2.150015 40 H 2.155607 3.873857 8.682765 1.082987 3.416141 41 H 3.845789 2.168249 8.977907 3.405257 1.083817 42 H 3.743607 4.831212 7.126468 4.436117 5.401261 43 H 7.620538 8.392067 2.219116 8.960277 9.642026 44 H 5.858907 4.972195 7.981661 6.443620 5.626586 45 H 9.291604 9.603521 2.749707 10.661818 10.944234 46 H 7.388316 6.671842 2.678978 8.652663 8.037130 47 H 11.293567 11.236297 4.664378 12.664414 12.616305 48 H 9.807851 8.878728 4.639598 11.046371 10.213937 21 22 23 24 25 21 C 0.000000 22 C 6.937164 0.000000 23 C 5.124451 8.895831 0.000000 24 C 7.823507 2.545196 9.849465 0.000000 25 C 2.097994 7.725862 5.710424 7.944577 0.000000 26 C 8.875935 3.036609 11.154563 1.406973 9.068732 27 C 7.964722 3.786659 9.810867 1.406464 7.727189 28 C 9.900746 4.422827 12.261275 2.431890 9.876868 29 C 9.089855 4.971102 11.047629 2.432116 8.656131 30 C 10.004681 5.234983 12.220594 2.813104 9.695153 31 C 11.223675 6.643166 13.493551 4.244979 10.761145 32 H 4.988759 4.228144 4.855461 5.705233 6.083745 33 H 3.207798 3.877203 6.151043 4.659190 3.883484 34 H 2.656257 4.664659 5.118692 6.069860 4.152248 35 H 6.450333 4.888055 5.757582 4.935855 6.578028 36 H 6.207125 5.794873 4.349114 6.428271 6.649664 37 H 7.053424 4.630459 5.961326 5.385204 7.645657 38 H 3.705614 5.723548 5.158624 5.645208 3.174786 39 H 4.725279 7.342169 3.377251 7.482245 4.343365 40 H 5.098476 8.544142 2.165047 10.014391 6.399773 41 H 5.823985 9.489336 2.146608 9.898509 5.621762 42 H 1.080756 7.005840 5.207021 8.215630 3.156844 43 H 7.684402 1.079839 9.868442 2.952489 8.541115 44 H 3.142669 8.543819 6.312704 8.506359 1.081126 45 H 9.044492 2.739169 11.398102 2.167361 9.464782 46 H 7.355876 4.052176 8.908167 2.149809 7.012000 47 H 10.756830 5.081670 13.250632 3.414228 10.792929 48 H 9.401373 5.912173 11.199385 3.414594 8.738086 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831299 6.158583 8.101229 7.540698 8.419296 33 H 5.748514 4.955020 6.845174 6.191566 7.043440 34 H 7.105791 6.517315 8.320330 7.822357 8.644710 35 H 6.274505 4.732316 7.219789 5.922366 7.075723 36 H 7.724089 6.403937 8.788608 7.649011 8.763130 37 H 6.545823 5.588514 7.650689 6.845985 7.788859 38 H 6.976215 5.284889 7.825320 6.356776 7.562087 39 H 8.873774 7.083552 9.761692 8.160684 9.451004 40 H 11.185454 10.275710 12.424306 11.608914 12.626335 41 H 11.282035 9.554935 12.219789 10.638448 11.933701 42 H 9.200152 8.519029 10.306003 9.700967 10.541360 43 H 2.926829 4.330349 4.266013 5.333065 5.313734 44 H 9.627683 8.138447 10.322398 8.943315 10.013883 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360247 3.261287 0.000000 34 H 10.004861 2.627891 1.778622 0.000000 35 H 8.321062 3.063828 4.280477 4.770096 0.000000 36 H 10.046848 2.501897 4.734407 4.553632 1.775594 37 H 9.103453 2.479984 4.867473 4.902670 1.773903 38 H 8.727069 4.050847 2.614621 3.474774 3.505338 39 H 10.601277 4.328445 4.554870 4.594174 3.571128 40 H 13.986252 4.506063 6.160591 4.657543 6.465945 41 H 13.081722 5.815112 6.625922 6.127893 5.585103 42 H 11.807055 4.952246 3.590985 2.557400 6.882578 43 H 6.651464 5.161606 4.726986 5.455464 5.940457 44 H 10.980876 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865253 5.949655 7.126987 6.738429 46 H 4.605449 5.591473 4.473831 6.014515 3.875173 47 H 2.681002 8.979098 7.730219 9.157839 8.238936 48 H 2.681835 8.067399 6.681163 8.342838 6.136905 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188713 4.731879 2.441005 0.000000 40 H 4.965875 6.162576 6.086777 4.956883 0.000000 41 H 4.546177 6.312416 4.801834 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383242 4.731128 43 H 6.825908 5.584487 6.724305 8.405202 9.385455 44 H 7.340231 8.396047 3.701842 4.740044 7.225435 45 H 8.033162 6.757031 7.503353 9.377401 11.222598 46 H 5.574973 4.975976 4.378422 6.068873 9.523825 47 H 9.773742 8.564587 8.853831 10.817862 13.325072 48 H 7.894792 7.258475 6.438871 8.133589 11.950423 41 42 43 44 45 41 H 0.000000 42 H 6.271370 0.000000 43 H 10.535915 7.681638 0.000000 44 H 5.907864 4.172553 9.360539 0.000000 45 H 11.718151 9.246300 2.263645 10.106020 0.000000 46 H 8.539453 7.974136 4.802550 7.399613 4.301879 47 H 13.269395 11.114791 4.714019 11.244675 2.454479 48 H 10.582755 10.102225 6.354464 8.905802 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286450649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2276 2156. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2303 2169. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000493 -0.000002270 -0.000001640 2 9 0.000000350 -0.000002013 -0.000000472 3 9 -0.000000074 0.000000389 -0.000000085 4 8 -0.000000180 0.000001030 0.000000405 5 7 -0.000000174 -0.000000955 0.000002188 6 7 0.000000147 -0.000000023 -0.000000937 7 7 -0.000000416 0.000000214 0.000002843 8 7 -0.000000314 -0.000001036 0.000003772 9 7 -0.000000405 0.000002501 -0.000000006 10 6 -0.000000008 -0.000000131 0.000000125 11 6 0.000000171 -0.000000246 -0.000001224 12 6 0.000000015 -0.000001097 0.000000923 13 6 -0.000000009 0.000000053 -0.000000036 14 6 0.000000200 0.000000698 -0.000002124 15 6 0.000000322 -0.000000744 -0.000001261 16 6 0.000000163 -0.000000922 -0.000000217 17 6 -0.000000196 0.000001166 0.000000272 18 6 0.000000236 -0.000000682 -0.000001157 19 6 0.000000090 -0.000000836 -0.000000336 20 6 -0.000000249 0.000001274 0.000000251 21 6 -0.000000102 -0.000001638 0.000002887 22 6 0.000000428 -0.000001808 -0.000001443 23 6 0.000000060 0.000000296 -0.000000013 24 6 0.000000059 0.000000020 -0.000000929 25 6 -0.000000602 0.000000008 0.000003839 26 6 0.000000286 -0.000000495 -0.000001091 27 6 -0.000000096 0.000001240 -0.000000553 28 6 0.000000059 0.000000146 -0.000000892 29 6 -0.000000187 0.000001838 -0.000000228 30 6 -0.000000137 0.000001318 -0.000000440 31 6 -0.000000131 0.000002011 -0.000000287 32 1 0.000000373 -0.000001117 -0.000001518 33 1 0.000000012 -0.000001093 0.000001048 34 1 0.000000138 -0.000001982 0.000000700 35 1 0.000000044 0.000001512 -0.000001815 36 1 0.000000150 0.000000986 -0.000002150 37 1 0.000000344 0.000000470 -0.000003024 38 1 -0.000000312 0.000001114 0.000001295 39 1 -0.000000311 0.000001923 0.000000479 40 1 0.000000296 -0.000001613 -0.000000497 41 1 -0.000000341 0.000002145 0.000000425 42 1 -0.000000054 -0.000002501 0.000002665 43 1 0.000000563 -0.000002492 -0.000001572 44 1 -0.000000702 0.000000665 0.000004515 45 1 0.000000381 -0.000001442 -0.000001338 46 1 -0.000000166 0.000001626 -0.000000375 47 1 0.000000168 -0.000000297 -0.000000977 48 1 -0.000000381 0.000002791 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004515 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000023 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 DE= 5.00D-12 DEPred=-6.17D-12 R=-8.11D-01 Trust test=-8.11D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00240 0.00337 0.00446 0.00501 Eigenvalues --- 0.00740 0.00961 0.01301 0.01397 0.01472 Eigenvalues --- 0.01746 0.01783 0.01874 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02112 0.02119 0.02130 Eigenvalues --- 0.02137 0.02147 0.02162 0.02179 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02257 0.02391 Eigenvalues --- 0.02445 0.02503 0.02897 0.03778 0.04289 Eigenvalues --- 0.04759 0.04912 0.05397 0.05512 0.05517 Eigenvalues --- 0.05620 0.05842 0.05873 0.06519 0.07212 Eigenvalues --- 0.08014 0.08254 0.08293 0.09417 0.12511 Eigenvalues --- 0.14217 0.15343 0.15370 0.15981 0.15994 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16018 Eigenvalues --- 0.16028 0.16079 0.16123 0.16212 0.17180 Eigenvalues --- 0.18118 0.18922 0.19752 0.20204 0.21969 Eigenvalues --- 0.22354 0.22713 0.23029 0.23915 0.23965 Eigenvalues --- 0.24061 0.24371 0.24874 0.24955 0.25010 Eigenvalues --- 0.25220 0.25426 0.25765 0.26041 0.26370 Eigenvalues --- 0.26819 0.27701 0.28530 0.29298 0.30671 Eigenvalues --- 0.31230 0.31661 0.32660 0.34263 0.34420 Eigenvalues --- 0.34546 0.34657 0.34720 0.34831 0.35123 Eigenvalues --- 0.35232 0.35437 0.35489 0.35503 0.35534 Eigenvalues --- 0.35622 0.35674 0.35732 0.35933 0.36081 Eigenvalues --- 0.36131 0.40800 0.41079 0.41496 0.41656 Eigenvalues --- 0.41966 0.42749 0.43946 0.44326 0.45018 Eigenvalues --- 0.45639 0.46143 0.46463 0.46870 0.47162 Eigenvalues --- 0.47179 0.48093 0.48610 0.49436 0.50614 Eigenvalues --- 0.51290 0.53019 0.53710 0.54981 0.59385 Eigenvalues --- 0.62078 0.63324 1.25572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-7.52119351D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.22447529D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 -0.00000 0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.962701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788640 2.573316 2 9 0 -3.574814 -1.117931 1.751755 3 9 0 -7.052549 -1.122854 -1.405409 4 8 0 -0.882031 0.262066 -1.288565 5 7 0 -2.111501 2.063633 0.702106 6 7 0 1.548882 -1.025124 0.243729 7 7 0 -1.791312 2.766981 -0.420116 8 7 0 -3.438894 3.816353 0.722304 9 7 0 8.657588 1.019048 -1.649285 10 6 0 -1.570867 -0.221841 -0.151415 11 6 0 -0.894436 -1.581162 0.257368 12 6 0 -1.432238 0.809478 1.004712 13 6 0 -3.057711 -0.467871 -0.480330 14 6 0 -0.816474 -2.551468 -0.935767 15 6 0 0.477238 -1.408291 0.870460 16 6 0 -3.986465 -0.899732 0.471611 17 6 0 -3.548647 -0.270444 -1.777058 18 6 0 2.662381 -0.996690 1.066521 19 6 0 -5.327288 -1.127110 0.195718 20 6 0 -4.886924 -0.485073 -2.106416 21 6 0 -3.094682 2.706111 1.362943 22 6 0 2.421631 -1.379292 2.364915 23 6 0 -5.754505 -0.909976 -1.108745 24 6 0 3.956494 -0.572111 0.501939 25 6 0 -2.618356 3.803197 -0.360744 26 6 0 5.141207 -0.601606 1.260332 27 6 0 4.020740 -0.122745 -0.829258 28 6 0 6.349476 -0.193834 0.713211 29 6 0 5.224569 0.286944 -1.387294 30 6 0 6.400548 0.255133 -0.618697 31 6 0 7.645244 0.676355 -1.187530 32 1 0 -1.536838 -2.021100 1.024840 33 1 0 -0.372161 1.022276 1.156668 34 1 0 -1.858024 0.424817 1.930458 35 1 0 -0.164092 -2.148534 -1.711283 36 1 0 -1.808306 -2.720570 -1.361902 37 1 0 -0.415542 -3.514103 -0.607324 38 1 0 -1.063161 1.220986 -1.357149 39 1 0 -2.850963 0.053156 -2.539705 40 1 0 -6.007480 -1.459899 0.969960 41 1 0 -5.254769 -0.328855 -3.113860 42 1 0 -3.515332 2.339357 2.288458 43 1 0 3.110586 -1.440115 3.194188 44 1 0 -2.621734 4.570516 -1.122350 45 1 0 5.125883 -0.950327 2.287138 46 1 0 3.111288 -0.098657 -1.417214 47 1 0 7.255667 -0.222247 1.308169 48 1 0 5.261011 0.632609 -2.414624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461952 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670477 4.289407 6.325105 0.000000 5 N 5.155842 3.655872 6.245740 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148670 4.811334 7 N 6.018284 4.794835 6.616814 2.802783 1.362572 8 N 7.243390 5.042361 6.479307 4.818100 2.198729 9 N 9.386003 12.874992 15.857352 9.576402 11.072194 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395094 2.405733 3.868277 12 C 3.743448 2.977181 6.413305 2.421055 1.458037 13 C 5.063443 2.381633 4.152530 2.433030 2.949912 14 C 3.921544 4.109287 6.414837 2.836325 5.065460 15 C 1.767462 4.156935 7.871388 3.049441 4.334071 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437764 5.682282 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699645 21 C 6.043233 3.873629 6.163558 4.230800 1.347638 22 C 1.724666 6.033376 10.200059 5.191932 5.930258 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999106 7.653793 11.186613 5.226191 6.618744 25 C 7.161400 5.440126 6.709647 4.051578 2.100627 26 C 4.725931 8.745119 12.492620 6.597135 7.747057 27 C 4.998996 8.083592 11.133279 4.939251 6.688027 28 C 6.103597 10.021180 13.600216 7.517289 8.756963 29 C 6.319292 9.447562 12.357810 6.107448 7.831994 30 C 6.796328 10.344669 13.546349 7.313325 8.801714 31 C 8.224167 11.736633 14.809110 8.537931 10.034408 32 H 2.779187 2.344667 6.093934 3.315639 4.137564 33 H 3.344885 3.897640 7.469498 2.610948 2.077584 34 H 3.487527 2.315032 6.364462 3.367663 2.063690 35 H 4.397714 4.968681 6.971113 2.550513 5.230602 36 H 4.790285 3.922226 5.482396 3.124017 5.219258 37 H 3.804451 4.613880 7.099639 3.865379 5.975117 38 H 5.275190 4.630790 6.431848 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342155 3.885635 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492334 42 H 5.949256 3.499204 6.176039 4.903519 2.136183 43 H 2.456762 6.846823 11.160029 6.239670 6.764386 44 H 8.094933 6.444166 7.219882 4.649402 3.142203 45 H 4.455565 8.718765 12.727093 7.095815 7.998501 46 H 4.930761 7.468952 10.215317 4.011642 6.036932 47 H 6.801285 10.876503 14.591081 8.555683 9.661076 48 H 7.141970 9.924459 12.478939 6.256379 8.131160 6 7 8 9 10 6 N 0.000000 7 N 5.096827 0.000000 8 N 6.967556 2.262925 0.000000 9 N 7.635172 10.665160 12.640183 0.000000 10 C 3.245648 3.008962 4.534305 10.411758 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582169 2.447629 3.625978 10.435143 1.555464 13 C 4.696327 3.474429 4.466117 11.866997 1.542537 14 C 3.052187 5.431584 7.083462 10.149658 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754381 12.963487 2.585114 17 C 5.535153 3.762375 4.791739 12.274824 2.560604 18 C 1.384802 6.017532 7.778780 6.883409 4.472599 19 C 6.877094 5.295878 5.318002 14.268385 3.879525 20 C 6.872731 4.796069 5.347963 13.635437 3.858439 21 C 6.061142 2.209475 1.327229 12.248900 3.631556 22 C 2.320896 6.534284 8.002416 7.794421 4.859182 23 C 7.428453 5.449874 5.572520 14.550662 4.346590 24 C 2.463430 6.710961 8.602263 5.409236 5.576852 25 C 6.406555 1.327129 1.358841 11.685835 4.164371 26 C 3.757346 7.888669 9.665711 4.843276 6.869438 27 C 2.841773 6.503681 8.577294 4.845255 5.633414 28 C 4.894605 8.736319 10.577989 3.518502 7.967445 29 C 4.229945 7.503905 9.589719 3.519977 6.925619 30 C 5.091316 8.570612 10.549653 2.596134 7.999331 31 C 6.489158 9.695784 11.677550 1.164258 9.317563 32 H 3.335231 5.007832 6.146967 10.969037 2.149900 33 H 2.952239 2.746677 4.171377 9.455673 2.166980 34 H 4.068709 3.318943 3.932086 11.124108 2.198823 35 H 2.831678 5.336407 7.226793 9.373338 2.850324 36 H 4.089413 5.567806 7.052240 11.117656 2.786629 37 H 3.283027 6.432714 8.040158 10.195922 3.518752 38 H 3.798762 1.948932 4.087072 9.727235 1.947641 39 H 5.316844 3.602828 5.014780 11.583288 2.723637 40 H 7.603620 6.129837 5.873483 15.101982 4.740655 41 H 7.618915 5.369916 5.932647 14.054021 4.728495 42 H 6.414585 3.239055 2.154112 12.861921 4.036540 43 H 3.363978 7.402125 8.754219 7.763759 5.881603 44 H 7.111358 2.106056 2.153894 11.836964 5.001372 45 H 4.120201 8.306335 9.925994 5.643297 7.164056 46 H 2.461339 5.765551 7.925259 5.662558 4.851803 47 H 5.860464 9.683505 11.446709 3.500390 8.946400 48 H 4.857450 7.633404 9.780843 3.503116 7.247534 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475709 5.949105 4.304524 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712639 6.203898 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636073 6.240937 4.770097 2.452530 23 C 5.092841 5.109326 2.804115 5.206589 6.557453 24 C 4.960798 5.585696 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630174 6.185319 26 C 6.196326 6.728051 8.382722 6.642196 4.749247 27 C 5.240867 5.828161 7.095444 5.413749 4.134982 28 C 7.389637 7.851540 9.486558 7.721943 5.998567 29 C 6.605827 7.092800 8.365912 6.689892 5.523443 30 C 7.573392 8.018434 9.486861 7.750029 6.330100 31 C 8.950433 9.339397 10.787151 9.059961 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211254 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756679 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673667 4.984173 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652075 5.733252 3.432473 5.420568 7.063702 42 H 5.134675 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521931 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097805 7.349588 7.022895 45 H 6.384526 6.910173 8.652332 6.947113 4.881251 46 H 4.587796 5.228199 6.250649 4.655683 3.726502 47 H 8.329166 8.754212 10.470187 8.695975 6.895316 48 H 7.066106 7.518159 8.611253 7.018631 6.151547 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204955 2.430216 0.000000 21 C 3.819929 4.350353 6.851451 4.586995 5.043038 22 C 6.699125 7.350490 1.374835 8.050762 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849329 1.474364 9.305397 9.220473 25 C 4.968107 4.412022 7.277512 5.652954 5.155874 26 C 9.166534 9.211350 2.517585 10.535604 10.578845 27 C 8.149313 7.629925 2.490562 9.457534 9.006047 28 C 10.362834 10.206867 3.789997 11.725426 11.588433 29 C 9.471371 8.799541 3.772762 10.763232 10.166387 30 C 10.507736 10.030180 4.287297 11.837061 11.409129 31 C 11.854681 11.249319 5.719157 13.170135 12.619370 32 H 2.750309 3.868179 4.322568 3.981731 4.836033 33 H 4.150496 4.513085 3.645929 5.486034 5.770866 34 H 2.900504 4.133674 4.816755 4.177750 5.128204 35 H 4.575485 3.871273 4.126971 5.598085 5.022784 36 H 3.379584 3.033852 5.371782 4.165156 3.876807 37 H 4.555274 4.658964 4.314248 5.519770 5.604958 38 H 4.048149 2.928878 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743608 4.831210 7.126463 4.436117 5.401258 43 H 7.620536 8.392068 2.219117 8.960274 9.642026 44 H 5.858910 4.972194 7.981655 6.443622 5.626585 45 H 9.291587 9.603510 2.749709 10.661805 10.944226 46 H 7.388334 6.671862 2.678978 8.652678 8.037145 47 H 11.293553 11.236287 4.664379 12.664402 12.616298 48 H 9.807865 8.878743 4.639598 11.046383 10.213950 21 22 23 24 25 21 C 0.000000 22 C 6.937160 0.000000 23 C 5.124449 8.895830 0.000000 24 C 7.823500 2.545197 9.849465 0.000000 25 C 2.097994 7.725858 5.710424 7.944570 0.000000 26 C 8.875888 3.036609 11.154558 1.406974 9.068682 27 C 7.964760 3.786661 9.810875 1.406464 7.727233 28 C 9.900704 4.422827 12.261270 2.431890 9.876823 29 C 9.089890 4.971104 11.047637 2.432116 8.656171 30 C 10.004678 5.234985 12.220595 2.813104 9.695149 31 C 11.223673 6.643168 13.493552 4.244980 10.761143 32 H 4.988759 4.228143 4.855461 5.705233 6.083746 33 H 3.207798 3.877198 6.151043 4.659184 3.883484 34 H 2.656257 4.664656 5.118690 6.069856 4.152248 35 H 6.450333 4.888056 5.757586 4.935858 6.578029 36 H 6.207125 5.794874 4.349118 6.428273 6.649664 37 H 7.053425 4.630461 5.961328 5.385209 7.645657 38 H 3.705614 5.723547 5.158625 5.645205 3.174786 39 H 4.725276 7.342170 3.377251 7.482248 4.343361 40 H 5.098477 8.544139 2.165047 10.014389 6.399775 41 H 5.823981 9.489337 2.146608 9.898512 5.621759 42 H 1.080756 7.005835 5.207019 8.215624 3.156844 43 H 7.684400 1.079839 9.868441 2.952490 8.541114 44 H 3.142669 8.543815 6.312704 8.506351 1.081126 45 H 9.044411 2.739168 11.398092 2.167362 9.464698 46 H 7.355955 4.052179 8.908181 2.149809 7.012091 47 H 10.756765 5.081670 13.250623 3.414228 10.792858 48 H 9.401438 5.912175 11.199396 3.414594 8.738162 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831303 6.158580 8.101232 7.540695 8.419296 33 H 5.748475 4.955054 6.845143 6.191594 7.043438 34 H 7.105762 6.517340 8.320305 7.822379 8.644709 35 H 6.274526 4.732294 7.219805 5.922347 7.075723 36 H 7.724108 6.403919 8.788623 7.648995 8.763130 37 H 6.545856 5.588484 7.650716 6.845960 7.788861 38 H 6.976190 5.284916 7.825298 6.356799 7.562086 39 H 8.873769 7.083564 9.761688 8.160694 9.451007 40 H 11.185446 10.275717 12.424298 11.608920 12.626334 41 H 11.282033 9.554944 12.219787 10.638457 11.933704 42 H 9.200107 8.519066 10.305963 9.701000 10.541357 43 H 2.926828 4.330354 4.266014 5.333070 5.313738 44 H 9.627631 8.138493 10.322351 8.943358 10.013879 45 H 1.084515 3.408543 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360246 3.261287 0.000000 34 H 10.004860 2.627892 1.778622 0.000000 35 H 8.321061 3.063828 4.280476 4.770096 0.000000 36 H 10.046847 2.501898 4.734407 4.553632 1.775594 37 H 9.103453 2.479984 4.867472 4.902671 1.773903 38 H 8.727068 4.050847 2.614621 3.474773 3.505339 39 H 10.601279 4.328447 4.554869 4.594172 3.571134 40 H 13.986251 4.506063 6.160590 4.657541 6.465946 41 H 13.081725 5.815114 6.625921 6.127890 5.585109 42 H 11.807054 4.952247 3.590985 2.557400 6.882579 43 H 6.651468 5.161604 4.726985 5.455463 5.940457 44 H 10.980874 7.016896 4.779593 5.204778 7.178613 45 H 4.589836 6.865261 5.949590 7.126935 6.738466 46 H 4.605449 5.591466 4.473900 6.014566 3.875124 47 H 2.681002 8.979103 7.730171 9.157800 8.238962 48 H 2.681836 8.067393 6.681212 8.342876 6.136871 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188716 4.731882 2.441004 0.000000 40 H 4.965877 6.162576 6.086778 4.956883 0.000000 41 H 4.546181 6.312420 4.801835 2.500774 4.303885 42 H 6.468533 7.228917 4.533690 5.383239 4.731129 43 H 6.825908 5.584487 6.724306 8.405204 9.385452 44 H 7.340231 8.396047 3.701842 4.740041 7.225438 45 H 8.033197 6.757089 7.503313 9.377392 11.222584 46 H 5.574935 4.975914 4.378481 6.068894 9.523839 47 H 9.773766 8.564629 8.853798 10.817853 13.325060 48 H 7.894763 7.258430 6.438913 8.133605 11.950434 41 42 43 44 45 41 H 0.000000 42 H 6.271367 0.000000 43 H 10.535916 7.681636 0.000000 44 H 5.907862 4.172553 9.360539 0.000000 45 H 11.718147 9.246222 2.263638 10.105934 0.000000 46 H 8.539468 7.974209 4.802556 7.399708 4.301879 47 H 13.269390 11.114728 4.714018 11.244601 2.454477 48 H 10.582767 10.102285 6.354470 8.905883 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480097 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286033862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2436 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1635 725. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 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 0.000000608 -0.000002184 -0.000001637 2 9 0.000000328 -0.000002017 -0.000000524 3 9 -0.000000084 0.000000381 -0.000000093 4 8 -0.000000234 0.000001098 0.000000420 5 7 -0.000000235 -0.000000664 0.000002020 6 7 0.000000220 -0.000000020 -0.000001129 7 7 -0.000000480 0.000000010 0.000002981 8 7 -0.000000615 -0.000000936 0.000004085 9 7 -0.000000314 0.000002530 -0.000000054 10 6 -0.000000013 -0.000000029 0.000000081 11 6 0.000000222 -0.000000382 -0.000001244 12 6 -0.000000031 -0.000000991 0.000001024 13 6 -0.000000068 0.000000019 0.000000076 14 6 0.000000162 0.000000744 -0.000002082 15 6 0.000000057 -0.000000759 -0.000001154 16 6 0.000000240 -0.000000885 -0.000000308 17 6 -0.000000135 0.000001140 0.000000325 18 6 0.000000452 -0.000000649 -0.000000909 19 6 0.000000164 -0.000000842 -0.000000258 20 6 -0.000000165 0.000001302 0.000000189 21 6 0.000000013 -0.000001937 0.000002959 22 6 0.000000414 -0.000001817 -0.000001553 23 6 -0.000000050 0.000000279 -0.000000002 24 6 0.000000171 0.000000014 -0.000000898 25 6 -0.000000247 -0.000000123 0.000003585 26 6 0.000000001 -0.000000552 -0.000001122 27 6 -0.000000142 0.000001169 -0.000000327 28 6 0.000000044 -0.000000009 -0.000000585 29 6 -0.000000476 0.000001903 -0.000000442 30 6 -0.000000158 0.000001303 -0.000000422 31 6 0.000000067 0.000002092 -0.000000363 32 1 0.000000365 -0.000001121 -0.000001562 33 1 -0.000000034 -0.000001104 0.000001043 34 1 0.000000199 -0.000001967 0.000000662 35 1 0.000000058 0.000001508 -0.000001844 36 1 0.000000163 0.000000993 -0.000002142 37 1 0.000000351 0.000000481 -0.000003019 38 1 -0.000000291 0.000001025 0.000001307 39 1 -0.000000342 0.000001909 0.000000470 40 1 0.000000281 -0.000001611 -0.000000503 41 1 -0.000000350 0.000002142 0.000000410 42 1 -0.000000030 -0.000002449 0.000002568 43 1 0.000000509 -0.000002490 -0.000001645 44 1 -0.000000732 0.000000745 0.000004469 45 1 0.000000393 -0.000001447 -0.000001449 46 1 -0.000000152 0.000001675 -0.000000396 47 1 0.000000242 -0.000000312 -0.000000991 48 1 -0.000000347 0.000002838 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004469 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000063 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 77 DE= 1.18D-11 DEPred=-7.96D-12 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00091 0.00241 0.00324 0.00479 0.00499 Eigenvalues --- 0.00733 0.00961 0.01301 0.01398 0.01473 Eigenvalues --- 0.01746 0.01780 0.01871 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02111 0.02119 0.02130 Eigenvalues --- 0.02137 0.02147 0.02162 0.02179 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02257 0.02391 Eigenvalues --- 0.02445 0.02513 0.02897 0.03778 0.04247 Eigenvalues --- 0.04749 0.04900 0.05390 0.05516 0.05517 Eigenvalues --- 0.05621 0.05847 0.05879 0.06515 0.07210 Eigenvalues --- 0.08026 0.08240 0.08259 0.09417 0.12460 Eigenvalues --- 0.14210 0.15293 0.15364 0.15980 0.15990 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16019 Eigenvalues --- 0.16034 0.16078 0.16126 0.16216 0.17179 Eigenvalues --- 0.18112 0.18871 0.19797 0.20351 0.21963 Eigenvalues --- 0.22352 0.22716 0.22931 0.23923 0.23931 Eigenvalues --- 0.24065 0.24370 0.24861 0.24957 0.25014 Eigenvalues --- 0.25230 0.25425 0.25764 0.26039 0.26370 Eigenvalues --- 0.26800 0.27718 0.28502 0.29295 0.30651 Eigenvalues --- 0.31242 0.31627 0.32764 0.34260 0.34421 Eigenvalues --- 0.34546 0.34660 0.34716 0.34832 0.35128 Eigenvalues --- 0.35211 0.35436 0.35478 0.35504 0.35534 Eigenvalues --- 0.35622 0.35675 0.35734 0.35926 0.36066 Eigenvalues --- 0.36152 0.40854 0.40951 0.41440 0.41793 Eigenvalues --- 0.42019 0.42739 0.43943 0.44378 0.45024 Eigenvalues --- 0.45664 0.46122 0.46384 0.46896 0.47159 Eigenvalues --- 0.47188 0.47998 0.48462 0.49389 0.50500 Eigenvalues --- 0.51294 0.52969 0.53649 0.54984 0.59476 Eigenvalues --- 0.62090 0.63053 1.25487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.83049275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.30405 0.69595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 0.00000 3.25915 R3 2.57436 -0.00000 -0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 -0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 0.00000 0.00000 -0.00000 0.00000 2.45521 R11 2.61690 0.00000 -0.00000 0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 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0.00000 0.00000 3.14104 D98 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D99 -0.00168 0.00000 -0.00000 0.00000 0.00000 -0.00168 D100 3.13829 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D101 -3.13782 -0.00000 0.00000 -0.00000 0.00000 -3.13781 D102 0.00917 0.00000 0.00001 0.00000 0.00001 0.00918 D103 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D104 -3.13314 0.00000 0.00001 0.00000 0.00001 -3.13313 D105 3.13850 -0.00000 -0.00000 0.00000 -0.00000 3.13850 D106 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D107 -0.00239 -0.00000 -0.00000 0.00000 -0.00000 -0.00239 D108 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14115 D109 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D111 3.13459 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D112 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D113 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D114 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.268255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788631 2.573323 2 9 0 -3.574814 -1.117923 1.751759 3 9 0 -7.052548 -1.122863 -1.405407 4 8 0 -0.882031 0.262061 -1.288566 5 7 0 -2.111502 2.063636 0.702096 6 7 0 1.548882 -1.025123 0.243733 7 7 0 -1.791313 2.766979 -0.420129 8 7 0 -3.438895 3.816356 0.722286 9 7 0 8.657587 1.019055 -1.649283 10 6 0 -1.570866 -0.221841 -0.151415 11 6 0 -0.894436 -1.581160 0.257375 12 6 0 -1.432238 0.809483 1.004708 13 6 0 -3.057710 -0.467873 -0.480329 14 6 0 -0.816474 -2.551472 -0.935756 15 6 0 0.477238 -1.408287 0.870466 16 6 0 -3.986465 -0.899730 0.471613 17 6 0 -3.548646 -0.270453 -1.777058 18 6 0 2.662381 -0.996688 1.066525 19 6 0 -5.327288 -1.127110 0.195721 20 6 0 -4.886922 -0.485085 -2.106416 21 6 0 -3.094683 2.706117 1.362930 22 6 0 2.421632 -1.379285 2.364920 23 6 0 -5.754504 -0.909983 -1.108743 24 6 0 3.956494 -0.572111 0.501940 25 6 0 -2.618357 3.803195 -0.360762 26 6 0 5.141217 -0.601656 1.260316 27 6 0 4.020730 -0.122696 -0.829241 28 6 0 6.349485 -0.193882 0.713196 29 6 0 5.224559 0.286996 -1.387276 30 6 0 6.400547 0.255136 -0.618695 31 6 0 7.645243 0.676360 -1.187528 32 1 0 -1.536838 -2.021096 1.024849 33 1 0 -0.372162 1.022282 1.156663 34 1 0 -1.858025 0.424826 1.930455 35 1 0 -0.164092 -2.148540 -1.711274 36 1 0 -1.808306 -2.720576 -1.361890 37 1 0 -0.415541 -3.514105 -0.607309 38 1 0 -1.063161 1.220980 -1.357155 39 1 0 -2.850962 0.053143 -2.539707 40 1 0 -6.007480 -1.459896 0.969965 41 1 0 -5.254767 -0.328872 -3.113861 42 1 0 -3.515333 2.339367 2.288447 43 1 0 3.110587 -1.440101 3.194193 44 1 0 -2.621735 4.570511 -1.122371 45 1 0 5.125901 -0.950421 2.287108 46 1 0 3.111271 -0.098571 -1.417184 47 1 0 7.255684 -0.222334 1.308141 48 1 0 5.260993 0.632699 -2.414593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670478 4.289407 6.325105 0.000000 5 N 5.155844 3.655871 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148669 4.811334 7 N 6.018286 4.794834 6.616815 2.802783 1.362571 8 N 7.243392 5.042360 6.479309 4.818100 2.198729 9 N 9.386002 12.874991 15.857352 9.576401 11.072190 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395093 2.405733 3.868277 12 C 3.743450 2.977181 6.413306 2.421055 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921544 4.109287 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275895 10.025279 4.437765 5.682284 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043236 3.873628 6.163559 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191933 5.930261 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226191 6.618746 25 C 7.161402 5.440125 6.709648 4.051577 2.100627 26 C 4.725931 8.745127 12.492623 6.597144 7.747084 27 C 4.998995 8.083584 11.133274 4.939239 6.687997 28 C 6.103597 10.021186 13.600219 7.517297 8.756986 29 C 6.319292 9.447555 12.357806 6.107438 7.831967 30 C 6.796327 10.344669 13.546348 7.313324 8.801712 31 C 8.224167 11.736632 14.809110 8.537930 10.034405 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344888 3.897640 7.469499 2.610948 2.077584 34 H 3.487529 2.315031 6.364463 3.367663 2.063690 35 H 4.397714 4.968681 6.971111 2.550513 5.230601 36 H 4.790285 3.922226 5.482395 3.124017 5.219258 37 H 3.804450 4.613880 7.099638 3.865379 5.975116 38 H 5.275191 4.630789 6.431849 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949258 3.499203 6.176040 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239670 6.764387 44 H 8.094935 6.444165 7.219883 4.649401 3.142203 45 H 4.455564 8.718778 12.727098 7.095830 7.998550 46 H 4.930760 7.468937 10.215309 4.011616 6.036874 47 H 6.801284 10.876514 14.591086 8.555695 9.661113 48 H 7.141970 9.924447 12.478932 6.256361 8.131114 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635172 10.665156 12.640178 0.000000 10 C 3.245648 3.008961 4.534305 10.411757 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582170 2.447629 3.625978 10.435140 1.555464 13 C 4.696327 3.474429 4.466117 11.866996 1.542537 14 C 3.052186 5.431584 7.083461 10.149660 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754381 12.963486 2.585114 17 C 5.535153 3.762376 4.791740 12.274823 2.560604 18 C 1.384802 6.017534 7.778783 6.883409 4.472600 19 C 6.877094 5.295878 5.318003 14.268384 3.879525 20 C 6.872730 4.796069 5.347965 13.635436 3.858439 21 C 6.061143 2.209475 1.327229 12.248896 3.631556 22 C 2.320896 6.534287 8.002419 7.794420 4.859183 23 C 7.428452 5.449874 5.572521 14.550661 4.346590 24 C 2.463430 6.710962 8.602266 5.409236 5.576852 25 C 6.406555 1.327129 1.358841 11.685830 4.164370 26 C 3.757344 7.888698 9.665745 4.843277 6.869447 27 C 2.841775 6.503648 8.577259 4.845255 5.633403 28 C 4.894604 8.736344 10.578018 3.518502 7.967453 29 C 4.229947 7.503875 9.589685 3.519977 6.925610 30 C 5.091316 8.570610 10.549651 2.596134 7.999331 31 C 6.489158 9.695781 11.677546 1.164258 9.317562 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952240 2.746676 4.171377 9.455670 2.166980 34 H 4.068709 3.318942 3.932086 11.124105 2.198823 35 H 2.831678 5.336406 7.226793 9.373341 2.850324 36 H 4.089413 5.567806 7.052240 11.117659 2.786629 37 H 3.283026 6.432713 8.040158 10.195925 3.518752 38 H 3.798762 1.948931 4.087072 9.727232 1.947641 39 H 5.316843 3.602829 5.014781 11.583287 2.723637 40 H 7.603620 6.129836 5.873483 15.101981 4.740655 41 H 7.618914 5.369917 5.932649 14.054020 4.728495 42 H 6.414586 3.239055 2.154112 12.861917 4.036540 43 H 3.363977 7.402126 8.754221 7.763756 5.881603 44 H 7.111358 2.106056 2.153894 11.836958 5.001372 45 H 4.120198 8.306385 9.926054 5.643298 7.164071 46 H 2.461343 5.765486 7.925192 5.662558 4.851781 47 H 5.860463 9.683545 11.446757 3.500390 8.946412 48 H 4.857453 7.633351 9.780784 3.503115 7.247518 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475711 5.949105 4.304522 2.232197 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767476 4.825954 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636076 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206588 6.557453 24 C 4.960798 5.585697 7.083416 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728073 8.382729 6.642182 4.749246 27 C 5.240869 5.828138 7.095436 5.413764 4.134983 28 C 7.389635 7.851557 9.486564 7.721932 5.998566 29 C 6.605829 7.092780 8.365905 6.689906 5.523444 30 C 7.573392 8.018433 9.486860 7.750030 6.330100 31 C 8.950434 9.339395 10.787150 9.059963 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420566 7.063702 42 H 5.134675 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521932 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022895 45 H 6.384521 6.910210 8.652344 6.947088 4.881248 46 H 4.587800 5.228155 6.250633 4.655714 3.726504 47 H 8.329164 8.754239 10.470196 8.695957 6.895315 48 H 7.066109 7.518126 8.611241 7.018654 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819929 4.350354 6.851454 4.586996 5.043039 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220472 25 C 4.968106 4.412023 7.277515 5.652954 5.155875 26 C 9.166541 9.211355 2.517584 10.535609 10.578849 27 C 8.149305 7.629918 2.490562 9.457528 9.006041 28 C 10.362839 10.206872 3.789996 11.725431 11.588436 29 C 9.471364 8.799534 3.772762 10.763226 10.166382 30 C 10.507735 10.030179 4.287296 11.837060 11.409128 31 C 11.854680 11.249318 5.719157 13.170135 12.619369 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150495 4.513086 3.645932 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128205 35 H 4.575484 3.871272 4.126970 5.598084 5.022783 36 H 3.379584 3.033850 5.371781 4.165156 3.876805 37 H 4.555274 4.658963 4.314245 5.519770 5.604956 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743608 4.831211 7.126465 4.436118 5.401259 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858909 4.972194 7.981658 6.443622 5.626586 45 H 9.291598 9.603519 2.749708 10.661814 10.944232 46 H 7.388320 6.671848 2.678978 8.652667 8.037135 47 H 11.293562 11.236294 4.664379 12.664410 12.616303 48 H 9.807854 8.878732 4.639598 11.046373 10.213942 21 22 23 24 25 21 C 0.000000 22 C 6.937163 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823502 2.545196 9.849465 0.000000 25 C 2.097995 7.725861 5.710424 7.944572 0.000000 26 C 8.875919 3.036609 11.154562 1.406973 9.068715 27 C 7.964729 3.786660 9.810869 1.406464 7.727197 28 C 9.900730 4.422827 12.261273 2.431890 9.876851 29 C 9.089860 4.971103 11.047632 2.432116 8.656137 30 C 10.004676 5.234983 12.220594 2.813104 9.695147 31 C 11.223670 6.643167 13.493551 4.244979 10.761139 32 H 4.988759 4.228144 4.855461 5.705233 6.083746 33 H 3.207798 3.877202 6.151043 4.659186 3.883484 34 H 2.656257 4.664659 5.118691 6.069858 4.152248 35 H 6.450333 4.888055 5.757584 4.935856 6.578028 36 H 6.207125 5.794873 4.349116 6.428272 6.649664 37 H 7.053425 4.630459 5.961327 5.385207 7.645657 38 H 3.705614 5.723548 5.158625 5.645206 3.174786 39 H 4.725277 7.342170 3.377251 7.482247 4.343363 40 H 5.098477 8.544140 2.165047 10.014389 6.399775 41 H 5.823983 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005839 5.207020 8.215626 3.156844 43 H 7.684402 1.079839 9.868441 2.952489 8.541116 44 H 3.142669 8.543818 6.312705 8.506353 1.081126 45 H 9.044467 2.739169 11.398099 2.167361 9.464756 46 H 7.355894 4.052177 8.908171 2.149809 7.012021 47 H 10.756808 5.081670 13.250629 3.414228 10.792905 48 H 9.401386 5.912173 11.199388 3.414594 8.738101 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101230 7.540697 8.419296 33 H 5.748501 4.955027 6.845163 6.191571 7.043436 34 H 7.105782 6.517320 8.320321 7.822361 8.644708 35 H 6.274512 4.732311 7.219794 5.922362 7.075724 36 H 7.724095 6.403933 8.788613 7.649007 8.763131 37 H 6.545834 5.588507 7.650699 6.845980 7.788862 38 H 6.976207 5.284895 7.825312 6.356780 7.562084 39 H 8.873774 7.083556 9.761692 8.160687 9.451006 40 H 11.185451 10.275711 12.424303 11.608915 12.626334 41 H 11.282035 9.554939 12.219790 10.638452 11.933703 42 H 9.200137 8.519036 10.305988 9.700972 10.541355 43 H 2.926829 4.330351 4.266013 5.333067 5.313735 44 H 9.627665 8.138456 10.322380 8.943322 10.013877 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360244 3.261287 0.000000 34 H 10.004858 2.627892 1.778622 0.000000 35 H 8.321063 3.063828 4.280476 4.770096 0.000000 36 H 10.046848 2.501897 4.734407 4.553632 1.775594 37 H 9.103455 2.479984 4.867472 4.902671 1.773903 38 H 8.727066 4.050848 2.614621 3.474773 3.505338 39 H 10.601279 4.328446 4.554870 4.594173 3.571131 40 H 13.986251 4.506062 6.160590 4.657541 6.465946 41 H 13.081724 5.815113 6.625922 6.127891 5.585107 42 H 11.807051 4.952247 3.590985 2.557400 6.882579 43 H 6.651466 5.161605 4.726986 5.455464 5.940456 44 H 10.980870 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865255 5.949635 7.126971 6.738440 46 H 4.605449 5.591471 4.473847 6.014527 3.875161 47 H 2.681002 8.979100 7.730203 9.157826 8.238945 48 H 2.681836 8.067397 6.681174 8.342846 6.136897 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383240 4.731129 43 H 6.825908 5.584486 6.724306 8.405204 9.385453 44 H 7.340230 8.396047 3.701842 4.740042 7.225437 45 H 8.033173 6.757049 7.503341 9.377400 11.222593 46 H 5.574963 4.975960 4.378437 6.068880 9.523828 47 H 9.773750 8.564601 8.853820 10.817861 13.325067 48 H 7.894785 7.258464 6.438880 8.133594 11.950425 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681638 0.000000 44 H 5.907863 4.172553 9.360540 0.000000 45 H 11.718151 9.246276 2.263643 10.105993 0.000000 46 H 8.539459 7.974153 4.802552 7.399636 4.301879 47 H 13.269395 11.114770 4.714019 11.244650 2.454478 48 H 10.582760 10.102237 6.354466 8.905818 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286690369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3146 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3164 597. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000002257 -0.000001563 2 9 0.000000345 -0.000002025 -0.000000461 3 9 -0.000000017 0.000000396 -0.000000069 4 8 -0.000000184 0.000000999 0.000000432 5 7 -0.000000156 -0.000000995 0.000002264 6 7 0.000000073 -0.000000069 -0.000000941 7 7 -0.000000324 0.000000213 0.000002632 8 7 -0.000000244 -0.000001198 0.000003847 9 7 -0.000000422 0.000002492 -0.000000002 10 6 0.000000023 -0.000000092 0.000000042 11 6 0.000000218 -0.000000352 -0.000001211 12 6 0.000000049 -0.000001152 0.000000968 13 6 0.000000029 0.000000072 0.000000030 14 6 0.000000196 0.000000731 -0.000002109 15 6 0.000000447 -0.000000672 -0.000001336 16 6 0.000000114 -0.000000927 -0.000000224 17 6 -0.000000224 0.000001153 0.000000225 18 6 0.000000080 -0.000000628 -0.000001309 19 6 0.000000132 -0.000000834 -0.000000309 20 6 -0.000000221 0.000001276 0.000000258 21 6 -0.000000329 -0.000001401 0.000002878 22 6 0.000000467 -0.000001851 -0.000001377 23 6 -0.000000029 0.000000289 -0.000000059 24 6 0.000000108 0.000000015 -0.000000896 25 6 -0.000000674 0.000000065 0.000003955 26 6 0.000000288 -0.000000505 -0.000001046 27 6 -0.000000089 0.000001243 -0.000000581 28 6 0.000000126 0.000000153 -0.000000922 29 6 -0.000000154 0.000001865 -0.000000257 30 6 -0.000000183 0.000001300 -0.000000429 31 6 -0.000000133 0.000002019 -0.000000272 32 1 0.000000345 -0.000001117 -0.000001538 33 1 0.000000028 -0.000001084 0.000001046 34 1 0.000000155 -0.000001973 0.000000705 35 1 0.000000041 0.000001504 -0.000001816 36 1 0.000000153 0.000000990 -0.000002142 37 1 0.000000341 0.000000491 -0.000003020 38 1 -0.000000340 0.000001105 0.000001320 39 1 -0.000000315 0.000001925 0.000000471 40 1 0.000000287 -0.000001611 -0.000000505 41 1 -0.000000338 0.000002145 0.000000426 42 1 -0.000000002 -0.000002510 0.000002600 43 1 0.000000583 -0.000002505 -0.000001532 44 1 -0.000000681 0.000000640 0.000004511 45 1 0.000000370 -0.000001437 -0.000001357 46 1 -0.000000175 0.000001623 -0.000000369 47 1 0.000000164 -0.000000292 -0.000000983 48 1 -0.000000378 0.000002781 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004511 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000031 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 78 DE= -5.73D-11 DEPred=-2.27D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00080 0.00240 0.00348 0.00443 0.00501 Eigenvalues --- 0.00742 0.00960 0.01301 0.01399 0.01472 Eigenvalues --- 0.01746 0.01786 0.01875 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02112 0.02119 0.02129 Eigenvalues --- 0.02137 0.02147 0.02162 0.02180 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02258 0.02391 Eigenvalues --- 0.02445 0.02502 0.02897 0.03779 0.04290 Eigenvalues --- 0.04762 0.04910 0.05396 0.05513 0.05518 Eigenvalues --- 0.05620 0.05839 0.05874 0.06520 0.07211 Eigenvalues --- 0.08015 0.08253 0.08307 0.09414 0.12515 Eigenvalues --- 0.14211 0.15334 0.15354 0.15981 0.15992 Eigenvalues --- 0.16002 0.16005 0.16006 0.16009 0.16018 Eigenvalues --- 0.16025 0.16080 0.16121 0.16206 0.17182 Eigenvalues --- 0.18125 0.18912 0.19778 0.20170 0.21970 Eigenvalues --- 0.22352 0.22709 0.23039 0.23910 0.23973 Eigenvalues --- 0.24063 0.24383 0.24860 0.24942 0.25006 Eigenvalues --- 0.25225 0.25419 0.25764 0.26031 0.26369 Eigenvalues --- 0.26807 0.27697 0.28533 0.29305 0.30682 Eigenvalues --- 0.31227 0.31667 0.32576 0.34272 0.34421 Eigenvalues --- 0.34546 0.34653 0.34722 0.34831 0.35122 Eigenvalues --- 0.35224 0.35437 0.35489 0.35509 0.35534 Eigenvalues --- 0.35623 0.35678 0.35732 0.35934 0.36088 Eigenvalues --- 0.36111 0.40820 0.41091 0.41495 0.41681 Eigenvalues --- 0.41968 0.42748 0.43953 0.44298 0.44993 Eigenvalues --- 0.45654 0.46145 0.46478 0.46852 0.47166 Eigenvalues --- 0.47173 0.48120 0.48687 0.49518 0.50717 Eigenvalues --- 0.51282 0.53018 0.53705 0.54982 0.59315 Eigenvalues --- 0.62053 0.63425 1.25673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.55235954D-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: 0.71694 0.28306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 -0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 -0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 -0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 -0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 -0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 -0.00000 -0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 -0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 -0.00000 0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 -0.00000 0.00000 -0.00000 0.00000 2.62616 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 -0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R42 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 -0.00000 0.00000 0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 0.00000 -0.00000 0.00000 0.00000 2.62424 R46 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 -0.00000 -0.00000 0.00000 0.00000 2.65784 R48 2.04925 -0.00000 -0.00000 0.00000 0.00000 2.04925 R49 2.65551 -0.00000 -0.00000 0.00000 0.00000 2.65551 R50 2.04948 -0.00000 -0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 -0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 -0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 -0.00000 -0.00000 0.00000 -0.00000 1.90627 A5 2.27600 0.00000 -0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 -0.00000 0.00000 -0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 0.00000 -0.00000 0.00000 0.00000 1.87044 A10 1.90416 0.00000 -0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 -0.00000 -0.00000 -0.00000 -0.00000 1.91943 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 0.00000 -0.00000 0.00000 -0.00000 1.92852 A15 1.94452 0.00000 0.00000 -0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 -0.00000 -0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A19 1.89665 -0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 0.00000 -0.00000 0.00000 0.00000 1.86957 A21 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 -0.00000 0.00000 -0.00000 1.89568 A25 1.94201 -0.00000 -0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 0.00000 -0.00000 0.00000 0.00000 2.14637 A28 2.10926 -0.00000 -0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 -0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 -0.00000 0.00000 0.00000 1.93237 A32 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89607 0.00000 0.00000 -0.00000 0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 -0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 -0.00000 0.00000 -0.00000 0.00000 2.19722 A39 2.08116 0.00000 0.00000 -0.00000 -0.00000 2.08116 A40 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 A41 2.16160 -0.00000 -0.00000 -0.00000 -0.00000 2.16160 A42 2.13325 0.00000 -0.00000 0.00000 0.00000 2.13325 A43 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 A44 2.09180 0.00000 0.00000 -0.00000 0.00000 2.09180 A45 1.99830 0.00000 -0.00000 0.00000 -0.00000 1.99830 A46 2.07621 0.00000 -0.00000 0.00000 0.00000 2.07621 A47 2.20867 -0.00000 0.00000 -0.00000 -0.00000 2.20867 A48 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 A49 2.11190 -0.00000 0.00000 -0.00000 0.00000 2.11190 A50 2.12468 -0.00000 -0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A52 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92977 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 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.981544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788632 2.573321 2 9 0 -3.574814 -1.117925 1.751757 3 9 0 -7.052548 -1.122860 -1.405409 4 8 0 -0.882030 0.262063 -1.288565 5 7 0 -2.111502 2.063635 0.702099 6 7 0 1.548882 -1.025124 0.243732 7 7 0 -1.791313 2.766980 -0.420125 8 7 0 -3.438896 3.816355 0.722291 9 7 0 8.657587 1.019052 -1.649284 10 6 0 -1.570866 -0.221841 -0.151415 11 6 0 -0.894436 -1.581160 0.257373 12 6 0 -1.432239 0.809481 1.004710 13 6 0 -3.057710 -0.467873 -0.480329 14 6 0 -0.816474 -2.551471 -0.935759 15 6 0 0.477238 -1.408288 0.870464 16 6 0 -3.986465 -0.899731 0.471612 17 6 0 -3.548646 -0.270451 -1.777058 18 6 0 2.662381 -0.996689 1.066524 19 6 0 -5.327288 -1.127110 0.195719 20 6 0 -4.886922 -0.485082 -2.106416 21 6 0 -3.094684 2.706115 1.362934 22 6 0 2.421632 -1.379286 2.364919 23 6 0 -5.754504 -0.909981 -1.108744 24 6 0 3.956494 -0.572111 0.501939 25 6 0 -2.618357 3.803196 -0.360756 26 6 0 5.141214 -0.601642 1.260320 27 6 0 4.020733 -0.122711 -0.829246 28 6 0 6.349482 -0.193869 0.713200 29 6 0 5.224562 0.286980 -1.387282 30 6 0 6.400548 0.255134 -0.618696 31 6 0 7.645244 0.676358 -1.187530 32 1 0 -1.536838 -2.021096 1.024847 33 1 0 -0.372162 1.022281 1.156665 34 1 0 -1.858025 0.424823 1.930456 35 1 0 -0.164092 -2.148538 -1.711276 36 1 0 -1.808306 -2.720574 -1.361893 37 1 0 -0.415541 -3.514104 -0.607312 38 1 0 -1.063161 1.220982 -1.357152 39 1 0 -2.850962 0.053146 -2.539707 40 1 0 -6.007480 -1.459897 0.969963 41 1 0 -5.254767 -0.328868 -3.113862 42 1 0 -3.515333 2.339363 2.288450 43 1 0 3.110587 -1.440104 3.194192 44 1 0 -2.621736 4.570513 -1.122364 45 1 0 5.125896 -0.950394 2.287117 46 1 0 3.111276 -0.098596 -1.417193 47 1 0 7.255679 -0.222310 1.308148 48 1 0 5.260998 0.632673 -2.414603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670477 4.289407 6.325105 0.000000 5 N 5.155843 3.655871 6.245741 2.952966 0.000000 6 N 2.575545 5.341818 8.758642 3.148669 4.811335 7 N 6.018285 4.794834 6.616814 2.802783 1.362572 8 N 7.243391 5.042360 6.479308 4.818100 2.198728 9 N 9.386002 12.874992 15.857352 9.576401 11.072192 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395093 2.405733 3.868277 12 C 3.743449 2.977181 6.413306 2.421054 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921544 4.109287 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275895 10.025279 4.437764 5.682284 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043235 3.873628 6.163559 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191932 5.930260 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226191 6.618746 25 C 7.161401 5.440125 6.709648 4.051578 2.100627 26 C 4.725931 8.745125 12.492622 6.597142 7.747077 27 C 4.998996 8.083587 11.133275 4.939242 6.688007 28 C 6.103597 10.021185 13.600218 7.517294 8.756980 29 C 6.319292 9.447558 12.357807 6.107441 7.831976 30 C 6.796327 10.344670 13.546348 7.313324 8.801714 31 C 8.224167 11.736633 14.809110 8.537930 10.034407 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344886 3.897640 7.469499 2.610948 2.077584 34 H 3.487528 2.315032 6.364463 3.367663 2.063690 35 H 4.397714 4.968681 6.971111 2.550513 5.230601 36 H 4.790285 3.922226 5.482395 3.124018 5.219258 37 H 3.804451 4.613880 7.099638 3.865379 5.975116 38 H 5.275190 4.630789 6.431849 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961869 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949257 3.499203 6.176040 4.903519 2.136183 43 H 2.456763 6.846825 11.160030 6.239670 6.764387 44 H 8.094934 6.444165 7.219883 4.649402 3.142203 45 H 4.455564 8.718775 12.727096 7.095825 7.998536 46 H 4.930761 7.468942 10.215311 4.011623 6.036891 47 H 6.801284 10.876512 14.591084 8.555691 9.661104 48 H 7.141970 9.924451 12.478934 6.256366 8.131128 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635173 10.665158 12.640181 0.000000 10 C 3.245648 3.008962 4.534305 10.411758 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582170 2.447629 3.625978 10.435142 1.555464 13 C 4.696327 3.474429 4.466117 11.866996 1.542537 14 C 3.052186 5.431584 7.083462 10.149659 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754381 12.963487 2.585114 17 C 5.535153 3.762376 4.791740 12.274823 2.560604 18 C 1.384802 6.017534 7.778783 6.883409 4.472600 19 C 6.877094 5.295878 5.318002 14.268384 3.879526 20 C 6.872730 4.796069 5.347964 13.635436 3.858439 21 C 6.061143 2.209475 1.327229 12.248899 3.631556 22 C 2.320896 6.534286 8.002418 7.794420 4.859183 23 C 7.428452 5.449874 5.572520 14.550661 4.346590 24 C 2.463430 6.710962 8.602266 5.409236 5.576852 25 C 6.406556 1.327129 1.358841 11.685833 4.164370 26 C 3.757345 7.888691 9.665736 4.843277 6.869445 27 C 2.841774 6.503658 8.577270 4.845255 5.633407 28 C 4.894604 8.736338 10.578011 3.518502 7.967451 29 C 4.229946 7.503885 9.589696 3.519977 6.925613 30 C 5.091317 8.570611 10.549653 2.596134 7.999331 31 C 6.489159 9.695783 11.677549 1.164258 9.317563 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952240 2.746676 4.171377 9.455672 2.166981 34 H 4.068710 3.318942 3.932086 11.124107 2.198823 35 H 2.831678 5.336407 7.226793 9.373340 2.850324 36 H 4.089412 5.567806 7.052240 11.117658 2.786629 37 H 3.283026 6.432713 8.040158 10.195924 3.518752 38 H 3.798762 1.948932 4.087072 9.727233 1.947641 39 H 5.316843 3.602829 5.014781 11.583287 2.723637 40 H 7.603620 6.129836 5.873483 15.101981 4.740655 41 H 7.618913 5.369916 5.932649 14.054020 4.728495 42 H 6.414586 3.239055 2.154112 12.861920 4.036540 43 H 3.363978 7.402126 8.754220 7.763757 5.881603 44 H 7.111358 2.106056 2.153894 11.836961 5.001372 45 H 4.120198 8.306371 9.926038 5.643298 7.164067 46 H 2.461342 5.765505 7.925212 5.662559 4.851788 47 H 5.860463 9.683535 11.446745 3.500390 8.946409 48 H 4.857452 7.633368 9.780802 3.503116 7.247523 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512368 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304522 2.232197 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636075 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206588 6.557453 24 C 4.960798 5.585698 7.083416 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196324 6.728067 8.382727 6.642186 4.749246 27 C 5.240869 5.828145 7.095438 5.413759 4.134983 28 C 7.389635 7.851552 9.486562 7.721935 5.998567 29 C 6.605829 7.092787 8.365907 6.689902 5.523444 30 C 7.573392 8.018434 9.486861 7.750029 6.330100 31 C 8.950434 9.339396 10.787151 9.059963 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803923 3.774674 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485687 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521932 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384522 6.910200 8.652340 6.947095 4.881249 46 H 4.587799 5.228169 6.250638 4.655705 3.726503 47 H 8.329164 8.754232 10.470194 8.695962 6.895315 48 H 7.066108 7.518137 8.611244 7.018647 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350353 6.851453 4.586995 5.043039 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220472 25 C 4.968106 4.412023 7.277515 5.652954 5.155875 26 C 9.166539 9.211353 2.517584 10.535608 10.578847 27 C 8.149308 7.629920 2.490562 9.457530 9.006042 28 C 10.362838 10.206870 3.789996 11.725430 11.588435 29 C 9.471366 8.799536 3.772762 10.763228 10.166383 30 C 10.507736 10.030179 4.287297 11.837060 11.409128 31 C 11.854681 11.249318 5.719157 13.170135 12.619369 32 H 2.750310 3.868178 4.322567 3.981731 4.836033 33 H 4.150496 4.513085 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128205 35 H 4.575484 3.871272 4.126970 5.598084 5.022783 36 H 3.379584 3.033851 5.371781 4.165155 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928878 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977908 3.405257 1.083817 42 H 3.743607 4.831211 7.126465 4.436117 5.401259 43 H 7.620537 8.392068 2.219116 8.960276 9.642026 44 H 5.858909 4.972194 7.981657 6.443622 5.626586 45 H 9.291595 9.603516 2.749708 10.661812 10.944230 46 H 7.388324 6.671852 2.678978 8.652670 8.037137 47 H 11.293560 11.236292 4.664379 12.664408 12.616301 48 H 9.807858 8.878735 4.639598 11.046376 10.213944 21 22 23 24 25 21 C 0.000000 22 C 6.937162 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823502 2.545196 9.849465 0.000000 25 C 2.097995 7.725860 5.710424 7.944572 0.000000 26 C 8.875911 3.036609 11.154560 1.406974 9.068706 27 C 7.964739 3.786660 9.810871 1.406464 7.727208 28 C 9.900724 4.422827 12.261272 2.431890 9.876844 29 C 9.089870 4.971103 11.047633 2.432116 8.656148 30 C 10.004678 5.234984 12.220594 2.813104 9.695149 31 C 11.223672 6.643168 13.493551 4.244980 10.761142 32 H 4.988759 4.228144 4.855461 5.705233 6.083746 33 H 3.207798 3.877201 6.151043 4.659186 3.883484 34 H 2.656257 4.664658 5.118691 6.069858 4.152248 35 H 6.450333 4.888055 5.757584 4.935856 6.578029 36 H 6.207125 5.794873 4.349116 6.428273 6.649664 37 H 7.053425 4.630460 5.961327 5.385207 7.645657 38 H 3.705614 5.723547 5.158625 5.645206 3.174786 39 H 4.725277 7.342170 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014389 6.399774 41 H 5.823983 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005838 5.207020 8.215626 3.156844 43 H 7.684401 1.079839 9.868441 2.952490 8.541115 44 H 3.142669 8.543817 6.312704 8.506354 1.081126 45 H 9.044451 2.739168 11.398097 2.167362 9.464740 46 H 7.355913 4.052178 8.908173 2.149809 7.012043 47 H 10.756797 5.081670 13.250628 3.414228 10.792892 48 H 9.401403 5.912174 11.199390 3.414594 8.738120 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728801 2.459485 2.459922 1.431876 32 H 6.831301 6.158581 8.101230 7.540697 8.419296 33 H 5.748494 4.955035 6.845158 6.191579 7.043438 34 H 7.105777 6.517327 8.320317 7.822367 8.644709 35 H 6.274516 4.732306 7.219797 5.922357 7.075724 36 H 7.724099 6.403929 8.788616 7.649004 8.763131 37 H 6.545840 5.588500 7.650703 6.845974 7.788861 38 H 6.976202 5.284901 7.825308 6.356786 7.562085 39 H 8.873772 7.083558 9.761690 8.160689 9.451005 40 H 11.185450 10.275713 12.424302 11.608917 12.626334 41 H 11.282034 9.554940 12.219788 10.638453 11.933703 42 H 9.200129 8.519046 10.305982 9.700982 10.541357 43 H 2.926828 4.330352 4.266013 5.333068 5.313736 44 H 9.627656 8.138468 10.322373 8.943333 10.013879 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360245 3.261287 0.000000 34 H 10.004860 2.627891 1.778622 0.000000 35 H 8.321062 3.063828 4.280476 4.770096 0.000000 36 H 10.046848 2.501897 4.734407 4.553631 1.775594 37 H 9.103454 2.479984 4.867472 4.902670 1.773903 38 H 8.727067 4.050847 2.614621 3.474773 3.505338 39 H 10.601278 4.328446 4.554869 4.594173 3.571132 40 H 13.986251 4.506063 6.160590 4.657542 6.465945 41 H 13.081724 5.815113 6.625921 6.127891 5.585107 42 H 11.807053 4.952247 3.590985 2.557400 6.882579 43 H 6.651467 5.161605 4.726986 5.455464 5.940456 44 H 10.980872 7.016896 4.779593 5.204778 7.178613 45 H 4.589837 6.865257 5.949622 7.126961 6.738447 46 H 4.605449 5.591469 4.473863 6.014539 3.875150 47 H 2.681002 8.979100 7.730195 9.157819 8.238949 48 H 2.681836 8.067396 6.681186 8.342855 6.136889 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188715 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383240 4.731129 43 H 6.825908 5.584486 6.724306 8.405204 9.385453 44 H 7.340231 8.396047 3.701842 4.740043 7.225437 45 H 8.033179 6.757060 7.503333 9.377397 11.222591 46 H 5.574954 4.975947 4.378450 6.068883 9.523832 47 H 9.773754 8.564609 8.853814 10.817858 13.325066 48 H 7.894778 7.258454 6.438890 8.133597 11.950428 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681638 0.000000 44 H 5.907863 4.172553 9.360539 0.000000 45 H 11.718149 9.246261 2.263641 10.105977 0.000000 46 H 8.539461 7.974170 4.802553 7.399657 4.301879 47 H 13.269393 11.114759 4.714019 11.244637 2.454478 48 H 10.582762 10.102252 6.354467 8.905839 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286286226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2893. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2893. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3164 597. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 -0.000002215 -0.000001637 2 9 0.000000334 -0.000002013 -0.000000499 3 9 -0.000000047 0.000000392 -0.000000078 4 8 -0.000000200 0.000001049 0.000000418 5 7 -0.000000178 -0.000000876 0.000002171 6 7 0.000000182 -0.000000029 -0.000001043 7 7 -0.000000414 0.000000128 0.000002820 8 7 -0.000000419 -0.000001044 0.000003931 9 7 -0.000000267 0.000002545 -0.000000072 10 6 -0.000000005 -0.000000063 0.000000082 11 6 0.000000209 -0.000000346 -0.000001236 12 6 0.000000001 -0.000001070 0.000000991 13 6 -0.000000018 0.000000041 0.000000038 14 6 0.000000185 0.000000727 -0.000002103 15 6 0.000000182 -0.000000765 -0.000001201 16 6 0.000000159 -0.000000922 -0.000000247 17 6 -0.000000184 0.000001154 0.000000271 18 6 0.000000307 -0.000000650 -0.000001063 19 6 0.000000156 -0.000000832 -0.000000287 20 6 -0.000000205 0.000001285 0.000000231 21 6 -0.000000137 -0.000001660 0.000002884 22 6 0.000000442 -0.000001830 -0.000001474 23 6 -0.000000030 0.000000281 -0.000000032 24 6 0.000000131 0.000000025 -0.000000907 25 6 -0.000000487 -0.000000018 0.000003781 26 6 0.000000191 -0.000000516 -0.000001097 27 6 -0.000000080 0.000001217 -0.000000476 28 6 0.000000097 0.000000127 -0.000000875 29 6 -0.000000190 0.000001874 -0.000000277 30 6 -0.000000074 0.000001337 -0.000000474 31 6 -0.000000385 0.000001934 -0.000000161 32 1 0.000000363 -0.000001116 -0.000001548 33 1 -0.000000001 -0.000001095 0.000001045 34 1 0.000000174 -0.000001967 0.000000684 35 1 0.000000049 0.000001506 -0.000001830 36 1 0.000000158 0.000000992 -0.000002140 37 1 0.000000346 0.000000482 -0.000003020 38 1 -0.000000316 0.000001073 0.000001300 39 1 -0.000000322 0.000001921 0.000000473 40 1 0.000000285 -0.000001611 -0.000000505 41 1 -0.000000344 0.000002144 0.000000418 42 1 -0.000000022 -0.000002487 0.000002605 43 1 0.000000532 -0.000002494 -0.000001605 44 1 -0.000000705 0.000000686 0.000004496 45 1 0.000000385 -0.000001442 -0.000001397 46 1 -0.000000168 0.000001647 -0.000000385 47 1 0.000000169 -0.000000308 -0.000000992 48 1 -0.000000380 0.000002799 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004496 RMS 0.000001237 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 0.000000014 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 DE= -1.14D-11 DEPred=-2.98D-12 R= 3.81D+00 Trust test= 3.81D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00240 0.00319 0.00462 0.00500 Eigenvalues --- 0.00738 0.00962 0.01300 0.01397 0.01473 Eigenvalues --- 0.01746 0.01781 0.01873 0.02002 0.02018 Eigenvalues --- 0.02081 0.02089 0.02112 0.02119 0.02130 Eigenvalues --- 0.02137 0.02147 0.02162 0.02180 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02258 0.02391 Eigenvalues --- 0.02445 0.02507 0.02897 0.03778 0.04273 Eigenvalues --- 0.04757 0.04907 0.05396 0.05512 0.05517 Eigenvalues --- 0.05620 0.05844 0.05873 0.06515 0.07212 Eigenvalues --- 0.08025 0.08254 0.08280 0.09414 0.12496 Eigenvalues --- 0.14208 0.15340 0.15361 0.15982 0.15993 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16018 Eigenvalues --- 0.16029 0.16080 0.16120 0.16213 0.17182 Eigenvalues --- 0.18115 0.18917 0.19769 0.20278 0.21968 Eigenvalues --- 0.22354 0.22717 0.23000 0.23919 0.23956 Eigenvalues --- 0.24063 0.24373 0.24873 0.24956 0.25012 Eigenvalues --- 0.25227 0.25424 0.25765 0.26039 0.26368 Eigenvalues --- 0.26789 0.27724 0.28524 0.29303 0.30679 Eigenvalues --- 0.31244 0.31676 0.32809 0.34272 0.34421 Eigenvalues --- 0.34546 0.34660 0.34721 0.34835 0.35125 Eigenvalues --- 0.35225 0.35437 0.35493 0.35501 0.35534 Eigenvalues --- 0.35622 0.35674 0.35732 0.35931 0.36081 Eigenvalues --- 0.36150 0.40799 0.41047 0.41466 0.41690 Eigenvalues --- 0.41974 0.42752 0.43947 0.44339 0.45046 Eigenvalues --- 0.45642 0.46143 0.46459 0.46874 0.47162 Eigenvalues --- 0.47182 0.48074 0.48565 0.49403 0.50654 Eigenvalues --- 0.51287 0.52974 0.53676 0.54978 0.59463 Eigenvalues --- 0.62106 0.63261 1.25546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.15151120D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.57052765D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 0.00000 0.00000 0.00000 2.62616 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 -0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 -0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 -0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 0.00000 0.00000 0.00000 1.97877 A17 1.85209 0.00000 0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 -0.00000 0.00000 -0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 -0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A28 2.10926 0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 -0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89607 -0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 -0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10678 0.00000 0.00000 0.00000 0.00000 2.10678 A38 2.19722 0.00000 0.00000 -0.00000 -0.00000 2.19722 A39 2.08116 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00918 D103 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D104 -3.13314 0.00000 0.00000 0.00000 0.00000 -3.13313 D105 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D106 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D108 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D111 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D113 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D114 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.866206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788626 2.573326 2 9 0 -3.574815 -1.117919 1.751760 3 9 0 -7.052547 -1.122867 -1.405407 4 8 0 -0.882030 0.262060 -1.288566 5 7 0 -2.111502 2.063637 0.702093 6 7 0 1.548882 -1.025123 0.243735 7 7 0 -1.791314 2.766978 -0.420134 8 7 0 -3.438896 3.816357 0.722279 9 7 0 8.657586 1.019056 -1.649282 10 6 0 -1.570866 -0.221841 -0.151414 11 6 0 -0.894436 -1.581159 0.257377 12 6 0 -1.432239 0.809485 1.004707 13 6 0 -3.057710 -0.467874 -0.480328 14 6 0 -0.816473 -2.551473 -0.935752 15 6 0 0.477238 -1.408285 0.870468 16 6 0 -3.986465 -0.899729 0.471614 17 6 0 -3.548645 -0.270457 -1.777058 18 6 0 2.662382 -0.996688 1.066526 19 6 0 -5.327288 -1.127110 0.195722 20 6 0 -4.886921 -0.485090 -2.106416 21 6 0 -3.094684 2.706119 1.362925 22 6 0 2.421633 -1.379282 2.364922 23 6 0 -5.754504 -0.909986 -1.108743 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618358 3.803195 -0.360768 26 6 0 5.141220 -0.601675 1.260310 27 6 0 4.020727 -0.122678 -0.829234 28 6 0 6.349489 -0.193901 0.713190 29 6 0 5.224555 0.287015 -1.387270 30 6 0 6.400547 0.255136 -0.618695 31 6 0 7.645243 0.676361 -1.187528 32 1 0 -1.536838 -2.021093 1.024852 33 1 0 -0.372162 1.022285 1.156662 34 1 0 -1.858025 0.424829 1.930455 35 1 0 -0.164092 -2.148543 -1.711271 36 1 0 -1.808306 -2.720578 -1.361886 37 1 0 -0.415541 -3.514105 -0.607303 38 1 0 -1.063161 1.220979 -1.357157 39 1 0 -2.850961 0.053137 -2.539708 40 1 0 -6.007480 -1.459894 0.969966 41 1 0 -5.254766 -0.328880 -3.113862 42 1 0 -3.515334 2.339370 2.288443 43 1 0 3.110588 -1.440096 3.194195 44 1 0 -2.621737 4.570509 -1.122379 45 1 0 5.125907 -0.950456 2.287097 46 1 0 3.111265 -0.098539 -1.417173 47 1 0 7.255690 -0.222368 1.308130 48 1 0 5.260987 0.632733 -2.414582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670478 4.289407 6.325105 0.000000 5 N 5.155845 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341818 8.758641 3.148669 4.811335 7 N 6.018286 4.794833 6.616814 2.802783 1.362571 8 N 7.243393 5.042358 6.479309 4.818100 2.198729 9 N 9.386001 12.874991 15.857351 9.576400 11.072189 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743450 2.977181 6.413306 2.421054 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949911 14 C 3.921544 4.109288 6.414835 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514277 17 C 6.307832 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275895 10.025279 4.437765 5.682286 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699647 21 C 6.043236 3.873626 6.163560 4.230800 1.347638 22 C 1.724666 6.033379 10.200059 5.191933 5.930262 23 C 7.533843 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653795 11.186612 5.226191 6.618747 25 C 7.161402 5.440123 6.709648 4.051577 2.100627 26 C 4.725931 8.745130 12.492624 6.597148 7.747095 27 C 4.998995 8.083581 11.133272 4.939234 6.687987 28 C 6.103596 10.021189 13.600220 7.517300 8.756996 29 C 6.319291 9.447553 12.357804 6.107434 7.831958 30 C 6.796327 10.344669 13.546348 7.313324 8.801712 31 C 8.224166 11.736632 14.809109 8.537929 10.034404 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344888 3.897640 7.469499 2.610948 2.077584 34 H 3.487529 2.315032 6.364464 3.367663 2.063690 35 H 4.397714 4.968682 6.971110 2.550513 5.230601 36 H 4.790285 3.922226 5.482394 3.124018 5.219257 37 H 3.804450 4.613881 7.099637 3.865379 5.975116 38 H 5.275191 4.630789 6.431849 0.978284 2.459594 39 H 6.524486 4.506887 4.508098 2.342155 3.885637 40 H 6.961869 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492336 42 H 5.949259 3.499201 6.176041 4.903519 2.136183 43 H 2.456763 6.846826 11.160030 6.239670 6.764388 44 H 8.094936 6.444163 7.219883 4.649401 3.142203 45 H 4.455564 8.718784 12.727099 7.095835 7.998569 46 H 4.930760 7.468931 10.215305 4.011606 6.036853 47 H 6.801284 10.876519 14.591087 8.555699 9.661128 48 H 7.141969 9.924443 12.478929 6.256354 8.131097 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967558 2.262925 0.000000 9 N 7.635172 10.665156 12.640177 0.000000 10 C 3.245648 3.008961 4.534304 10.411756 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572392 12 C 3.582170 2.447629 3.625978 10.435140 1.555464 13 C 4.696326 3.474428 4.466117 11.866995 1.542537 14 C 3.052186 5.431584 7.083461 10.149660 2.571280 15 C 1.299242 4.923901 6.531076 8.897147 2.578105 16 C 5.541454 4.365621 4.754380 12.963486 2.585114 17 C 5.535152 3.762376 4.791741 12.274822 2.560604 18 C 1.384802 6.017536 7.778785 6.883408 4.472600 19 C 6.877094 5.295877 5.318002 14.268383 3.879526 20 C 6.872729 4.796069 5.347966 13.635436 3.858439 21 C 6.061143 2.209475 1.327229 12.248895 3.631555 22 C 2.320896 6.534289 8.002421 7.794419 4.859184 23 C 7.428452 5.449874 5.572521 14.550660 4.346590 24 C 2.463430 6.710964 8.602267 5.409236 5.576852 25 C 6.406556 1.327129 1.358841 11.685829 4.164370 26 C 3.757344 7.888710 9.665759 4.843277 6.869450 27 C 2.841775 6.503637 8.577247 4.845255 5.633399 28 C 4.894604 8.736355 10.578031 3.518502 7.967455 29 C 4.229947 7.503865 9.589674 3.519977 6.925606 30 C 5.091316 8.570610 10.549651 2.596134 7.999330 31 C 6.489158 9.695781 11.677546 1.164258 9.317562 32 H 3.335231 5.007831 6.146967 10.969038 2.149900 33 H 2.952240 2.746676 4.171377 9.455669 2.166980 34 H 4.068710 3.318942 3.932086 11.124104 2.198823 35 H 2.831677 5.336406 7.226793 9.373341 2.850324 36 H 4.089412 5.567806 7.052239 11.117659 2.786630 37 H 3.283025 6.432713 8.040158 10.195926 3.518752 38 H 3.798762 1.948931 4.087072 9.727232 1.947641 39 H 5.316842 3.602829 5.014783 11.583286 2.723637 40 H 7.603620 6.129836 5.873482 15.101981 4.740655 41 H 7.618913 5.369917 5.932651 14.054019 4.728495 42 H 6.414587 3.239055 2.154112 12.861916 4.036540 43 H 3.363977 7.402127 8.754222 7.763755 5.881603 44 H 7.111359 2.106056 2.153894 11.836958 5.001372 45 H 4.120196 8.306405 9.926078 5.643298 7.164077 46 H 2.461344 5.765462 7.925168 5.662558 4.851773 47 H 5.860462 9.683562 11.446777 3.500390 8.946417 48 H 4.857454 7.633333 9.780763 3.503115 7.247513 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929612 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591893 3.658370 1.400535 3.657266 4.950938 18 C 3.694223 4.475712 5.949105 4.304522 2.232197 19 C 4.456471 4.424507 2.458174 4.863794 5.850373 20 C 4.767476 4.825955 2.447544 4.712636 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470783 22 C 3.934312 4.636077 6.240938 4.770095 2.452530 23 C 5.092840 5.109327 2.804116 5.206587 6.557453 24 C 4.960798 5.585698 7.083416 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728081 8.382732 6.642177 4.749245 27 C 5.240870 5.828130 7.095433 5.413769 4.134983 28 C 7.389634 7.851563 9.486566 7.721928 5.998566 29 C 6.605830 7.092773 8.365902 6.689910 5.523445 30 C 7.573392 8.018433 9.486860 7.750030 6.330100 31 C 8.950434 9.339394 10.787150 9.059964 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590571 34 H 2.784184 1.089157 2.836907 4.261261 3.152353 35 H 2.175063 4.211253 3.565514 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784521 3.892006 2.134301 3.673664 4.984171 40 H 5.163885 5.107262 3.433453 5.636476 6.485686 41 H 5.652073 5.733254 3.432473 5.420565 7.063701 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521933 7.245360 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022896 45 H 6.384519 6.910224 8.652348 6.947078 4.881247 46 H 4.587802 5.228139 6.250627 4.655726 3.726505 47 H 8.329163 8.754250 10.470200 8.695951 6.895315 48 H 7.066110 7.518114 8.611236 7.018662 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676113 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851455 4.586995 5.043040 22 C 6.699127 7.350491 1.374835 8.050764 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849328 1.474364 9.305397 9.220472 25 C 4.968105 4.412023 7.277517 5.652953 5.155875 26 C 9.166543 9.211356 2.517584 10.535611 10.578850 27 C 8.149303 7.629915 2.490562 9.457526 9.006039 28 C 10.362842 10.206873 3.789996 11.725432 11.588437 29 C 9.471362 8.799531 3.772762 10.763224 10.166379 30 C 10.507735 10.030179 4.287296 11.837060 11.409127 31 C 11.854680 11.249317 5.719157 13.170134 12.619368 32 H 2.750309 3.868178 4.322568 3.981730 4.836032 33 H 4.150496 4.513086 3.645933 5.486035 5.770867 34 H 2.900505 4.133676 4.816758 4.177751 5.128206 35 H 4.575484 3.871270 4.126969 5.598083 5.022781 36 H 3.379584 3.033849 5.371781 4.165155 3.876803 37 H 4.555274 4.658962 4.314244 5.519770 5.604955 38 H 4.048149 2.928878 4.967087 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682764 1.082987 3.416142 41 H 3.845789 2.168249 8.977908 3.405257 1.083817 42 H 3.743607 4.831212 7.126467 4.436118 5.401260 43 H 7.620538 8.392068 2.219116 8.960276 9.642026 44 H 5.858908 4.972194 7.981660 6.443621 5.626586 45 H 9.291603 9.603521 2.749707 10.661817 10.944234 46 H 7.388315 6.671843 2.678978 8.652662 8.037130 47 H 11.293566 11.236297 4.664378 12.664413 12.616305 48 H 9.807850 8.878728 4.639598 11.046370 10.213938 21 22 23 24 25 21 C 0.000000 22 C 6.937165 0.000000 23 C 5.124451 8.895830 0.000000 24 C 7.823504 2.545196 9.849464 0.000000 25 C 2.097994 7.725863 5.710424 7.944574 0.000000 26 C 8.875932 3.036609 11.154563 1.406973 9.068728 27 C 7.964718 3.786659 9.810867 1.406464 7.727185 28 C 9.900741 4.422827 12.261274 2.431890 9.876863 29 C 9.089850 4.971102 11.047629 2.432116 8.656126 30 C 10.004676 5.234983 12.220594 2.813104 9.695148 31 C 11.223670 6.643167 13.493551 4.244979 10.761139 32 H 4.988759 4.228144 4.855460 5.705233 6.083745 33 H 3.207798 3.877203 6.151043 4.659187 3.883484 34 H 2.656257 4.664660 5.118692 6.069858 4.152248 35 H 6.450333 4.888055 5.757583 4.935856 6.578028 36 H 6.207125 5.794873 4.349115 6.428272 6.649664 37 H 7.053425 4.630458 5.961326 5.385206 7.645656 38 H 3.705614 5.723549 5.158625 5.645207 3.174786 39 H 4.725278 7.342170 3.377251 7.482246 4.343364 40 H 5.098476 8.544141 2.165047 10.014389 6.399774 41 H 5.823984 9.489337 2.146608 9.898510 5.621762 42 H 1.080756 7.005840 5.207021 8.215627 3.156844 43 H 7.684403 1.079839 9.868442 2.952489 8.541117 44 H 3.142669 8.543820 6.312704 8.506355 1.081126 45 H 9.044488 2.739169 11.398101 2.167361 9.464778 46 H 7.355873 4.052176 8.908167 2.149809 7.011997 47 H 10.756825 5.081670 13.250632 3.414228 10.792924 48 H 9.401368 5.912173 11.199385 3.414594 8.738081 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831299 6.158583 8.101229 7.540698 8.419296 33 H 5.748511 4.955017 6.845171 6.191563 7.043436 34 H 7.105789 6.517313 8.320327 7.822354 8.644707 35 H 6.274506 4.732317 7.219790 5.922367 7.075725 36 H 7.724090 6.403938 8.788609 7.649012 8.763131 37 H 6.545825 5.588515 7.650692 6.845987 7.788862 38 H 6.976214 5.284887 7.825318 6.356774 7.562084 39 H 8.873775 7.083553 9.761693 8.160684 9.451005 40 H 11.185453 10.275709 12.424305 11.608913 12.626334 41 H 11.282036 9.554936 12.219790 10.638449 11.933702 42 H 9.200148 8.519026 10.305998 9.700963 10.541355 43 H 2.926829 4.330350 4.266013 5.333066 5.313734 44 H 9.627679 8.138443 10.322393 8.943310 10.013878 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360243 3.261287 0.000000 34 H 10.004857 2.627892 1.778622 0.000000 35 H 8.321063 3.063828 4.280476 4.770096 0.000000 36 H 10.046849 2.501897 4.734407 4.553632 1.775594 37 H 9.103455 2.479984 4.867472 4.902671 1.773903 38 H 8.727066 4.050847 2.614621 3.474774 3.505338 39 H 10.601278 4.328445 4.554870 4.594174 3.571130 40 H 13.986250 4.506062 6.160591 4.657542 6.465945 41 H 13.081723 5.815112 6.625922 6.127892 5.585105 42 H 11.807050 4.952247 3.590985 2.557400 6.882578 43 H 6.651465 5.161606 4.726987 5.455465 5.940456 44 H 10.980870 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865253 5.949652 7.126985 6.738431 46 H 4.605449 5.591472 4.473828 6.014513 3.875174 47 H 2.681002 8.979099 7.730215 9.157836 8.238938 48 H 2.681835 8.067398 6.681160 8.342835 6.136906 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188713 4.731879 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546177 6.312417 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383241 4.731129 43 H 6.825908 5.584486 6.724307 8.405204 9.385454 44 H 7.340230 8.396046 3.701842 4.740043 7.225436 45 H 8.033164 6.757033 7.503352 9.377402 11.222597 46 H 5.574973 4.975977 4.378421 6.068874 9.523825 47 H 9.773743 8.564590 8.853829 10.817863 13.325071 48 H 7.894793 7.258477 6.438869 8.133590 11.950422 41 42 43 44 45 41 H 0.000000 42 H 6.271370 0.000000 43 H 10.535916 7.681639 0.000000 44 H 5.907864 4.172553 9.360541 0.000000 45 H 11.718152 9.246297 2.263645 10.106017 0.000000 46 H 8.539455 7.974133 4.802550 7.399610 4.301879 47 H 13.269396 11.114786 4.714020 11.244670 2.454479 48 H 10.582757 10.102220 6.354464 8.905796 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286901730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3493 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1649 1449. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000466 -0.000002266 -0.000001609 2 9 0.000000341 -0.000002019 -0.000000475 3 9 -0.000000054 0.000000392 -0.000000080 4 8 -0.000000177 0.000001012 0.000000420 5 7 -0.000000223 -0.000000955 0.000002274 6 7 0.000000053 -0.000000056 -0.000000944 7 7 -0.000000349 0.000000233 0.000002698 8 7 -0.000000285 -0.000001167 0.000003865 9 7 -0.000000349 0.000002518 -0.000000033 10 6 0.000000009 -0.000000120 0.000000083 11 6 0.000000204 -0.000000296 -0.000001197 12 6 0.000000059 -0.000001154 0.000000946 13 6 -0.000000005 0.000000062 -0.000000013 14 6 0.000000201 0.000000714 -0.000002119 15 6 0.000000407 -0.000000700 -0.000001314 16 6 0.000000154 -0.000000920 -0.000000211 17 6 -0.000000206 0.000001160 0.000000254 18 6 0.000000157 -0.000000654 -0.000001241 19 6 0.000000109 -0.000000836 -0.000000317 20 6 -0.000000227 0.000001280 0.000000248 21 6 -0.000000220 -0.000001506 0.000002880 22 6 0.000000430 -0.000001839 -0.000001383 23 6 0.000000015 0.000000292 -0.000000035 24 6 0.000000106 0.000000022 -0.000000916 25 6 -0.000000619 0.000000045 0.000003865 26 6 0.000000333 -0.000000492 -0.000001068 27 6 -0.000000069 0.000001261 -0.000000609 28 6 0.000000090 0.000000186 -0.000001013 29 6 -0.000000060 0.000001850 -0.000000181 30 6 -0.000000072 0.000001340 -0.000000482 31 6 -0.000000403 0.000001925 -0.000000158 32 1 0.000000368 -0.000001115 -0.000001531 33 1 0.000000017 -0.000001087 0.000001048 34 1 0.000000145 -0.000001975 0.000000696 35 1 0.000000040 0.000001505 -0.000001813 36 1 0.000000155 0.000000988 -0.000002145 37 1 0.000000340 0.000000483 -0.000003024 38 1 -0.000000328 0.000001110 0.000001310 39 1 -0.000000312 0.000001925 0.000000479 40 1 0.000000292 -0.000001613 -0.000000500 41 1 -0.000000342 0.000002145 0.000000425 42 1 -0.000000017 -0.000002497 0.000002609 43 1 0.000000584 -0.000002497 -0.000001542 44 1 -0.000000692 0.000000661 0.000004507 45 1 0.000000369 -0.000001435 -0.000001338 46 1 -0.000000177 0.000001616 -0.000000374 47 1 0.000000140 -0.000000292 -0.000000978 48 1 -0.000000396 0.000002768 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004507 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000035 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 80 DE= 3.09D-11 DEPred=-1.87D-12 R=-1.66D+01 Trust test=-1.66D+01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00240 0.00335 0.00438 0.00501 Eigenvalues --- 0.00741 0.00961 0.01300 0.01400 0.01471 Eigenvalues --- 0.01746 0.01783 0.01875 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02112 0.02119 0.02129 Eigenvalues --- 0.02137 0.02147 0.02162 0.02180 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02258 0.02391 Eigenvalues --- 0.02445 0.02501 0.02898 0.03779 0.04301 Eigenvalues --- 0.04763 0.04913 0.05396 0.05510 0.05518 Eigenvalues --- 0.05620 0.05838 0.05871 0.06519 0.07212 Eigenvalues --- 0.08014 0.08254 0.08309 0.09413 0.12507 Eigenvalues --- 0.14206 0.15320 0.15360 0.15981 0.15994 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16019 Eigenvalues --- 0.16028 0.16080 0.16121 0.16210 0.17182 Eigenvalues --- 0.18121 0.18896 0.19751 0.20168 0.21972 Eigenvalues --- 0.22352 0.22715 0.23037 0.23909 0.23971 Eigenvalues --- 0.24062 0.24381 0.24868 0.24948 0.25009 Eigenvalues --- 0.25225 0.25422 0.25764 0.26037 0.26369 Eigenvalues --- 0.26802 0.27698 0.28530 0.29302 0.30690 Eigenvalues --- 0.31243 0.31671 0.32624 0.34261 0.34420 Eigenvalues --- 0.34546 0.34656 0.34722 0.34831 0.35124 Eigenvalues --- 0.35227 0.35437 0.35482 0.35510 0.35534 Eigenvalues --- 0.35622 0.35676 0.35732 0.35934 0.36090 Eigenvalues --- 0.36120 0.40755 0.41068 0.41491 0.41685 Eigenvalues --- 0.41970 0.42747 0.43942 0.44314 0.45044 Eigenvalues --- 0.45631 0.46150 0.46489 0.46861 0.47158 Eigenvalues --- 0.47182 0.48112 0.48673 0.49461 0.50719 Eigenvalues --- 0.51284 0.53007 0.53700 0.54971 0.59353 Eigenvalues --- 0.62046 0.63391 1.25553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.72990795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.39503223D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 -0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 -0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 -0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 -0.00000 0.00000 0.00000 0.00000 2.62617 R35 2.04655 -0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 -0.00000 0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R42 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 -0.00000 0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 -0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 -0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 -0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 -0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 -0.00000 0.00000 -0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 0.00000 0.00000 0.00000 0.00000 1.87044 A10 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 -0.00000 0.00000 -0.00000 -0.00000 1.91943 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 0.00000 0.00000 0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 0.00000 0.00000 1.97877 A17 1.85209 -0.00000 0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A19 1.89665 -0.00000 0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 -0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 0.00000 0.00000 0.00000 0.00000 2.02754 A30 1.92673 -0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 0.00000 0.00000 -0.00000 -0.00000 1.93237 A32 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A35 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 -0.00000 0.00000 0.00000 0.00000 2.19722 A39 2.08116 0.00000 0.00000 -0.00000 -0.00000 2.08116 A40 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 A41 2.16160 -0.00000 0.00000 -0.00000 -0.00000 2.16160 A42 2.13325 -0.00000 0.00000 0.00000 0.00000 2.13325 A43 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A45 1.99831 -0.00000 0.00000 -0.00000 -0.00000 1.99830 A46 2.07621 0.00000 0.00000 -0.00000 -0.00000 2.07621 A47 2.20867 0.00000 0.00000 0.00000 0.00000 2.20867 A48 2.04661 -0.00000 0.00000 0.00000 0.00000 2.04661 A49 2.11190 -0.00000 0.00000 0.00000 0.00000 2.11190 A50 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A52 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A53 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A55 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A56 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 A57 1.92725 -0.00000 0.00000 0.00000 0.00000 1.92725 A58 2.10459 0.00000 0.00000 -0.00000 -0.00000 2.10459 A59 2.25133 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A61 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A64 2.08811 0.00000 0.00000 -0.00000 -0.00000 2.08810 A65 2.06964 -0.00000 0.00000 -0.00000 -0.00000 2.06964 A66 2.00372 -0.00000 0.00000 0.00000 0.00000 2.00372 A67 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A68 2.15642 0.00000 0.00000 0.00000 0.00000 2.15642 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A71 2.07156 0.00000 0.00000 -0.00000 -0.00000 2.07156 A72 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A75 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A76 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A77 2.09160 0.00000 0.00000 -0.00000 -0.00000 2.09160 A78 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A79 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A80 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A81 2.08840 0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A83 2.09846 -0.00000 0.00000 0.00000 0.00000 2.09846 A84 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 A85 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.11370 0.00000 0.00000 0.00000 0.00000 3.11370 D3 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D4 3.13499 -0.00000 0.00000 0.00001 0.00001 3.13500 D5 -2.79323 0.00000 0.00000 -0.00000 -0.00000 -2.79323 D6 -0.71566 -0.00000 0.00000 -0.00000 -0.00000 -0.71566 D7 1.40947 -0.00000 0.00000 -0.00000 -0.00000 1.40947 D8 3.12109 -0.00000 0.00000 -0.00000 -0.00000 3.12109 D9 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D10 -0.99103 -0.00000 0.00000 0.00000 0.00000 -0.99103 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3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D30 -0.91889 -0.00000 0.00000 -0.00000 -0.00000 -0.91889 D31 1.25551 0.00000 0.00000 0.00000 0.00000 1.25551 D32 -2.98037 -0.00000 0.00000 -0.00000 -0.00000 -2.98037 D33 -2.98659 -0.00000 0.00000 -0.00000 -0.00000 -2.98659 D34 -0.81219 0.00000 0.00000 0.00000 0.00000 -0.81219 D35 1.23511 -0.00000 0.00000 -0.00000 -0.00000 1.23511 D36 1.17542 0.00000 0.00000 -0.00000 -0.00000 1.17542 D37 -2.93337 0.00000 0.00000 0.00000 0.00000 -2.93337 D38 -0.88606 -0.00000 0.00000 -0.00000 -0.00000 -0.88606 D39 1.15145 0.00000 0.00000 0.00000 0.00000 1.15145 D40 -0.93476 -0.00000 0.00000 0.00000 0.00000 -0.93476 D41 -3.03480 0.00000 0.00000 0.00000 0.00000 -3.03480 D42 -3.08492 -0.00000 0.00000 0.00000 0.00000 -3.08492 D43 1.11206 -0.00000 0.00000 0.00000 0.00000 1.11206 D44 -0.98799 -0.00000 0.00000 0.00000 0.00000 -0.98799 D45 -0.97518 0.00000 0.00000 0.00000 0.00000 -0.97518 D46 -3.06138 0.00000 0.00000 0.00000 0.00000 -3.06138 D47 1.12176 0.00000 0.00000 0.00000 0.00000 1.12176 D48 -3.09849 0.00000 0.00000 -0.00000 -0.00000 -3.09849 D49 0.04856 -0.00000 0.00000 -0.00000 -0.00000 0.04856 D50 1.12793 -0.00000 0.00000 -0.00000 -0.00000 1.12792 D51 -2.00821 -0.00000 0.00000 -0.00000 -0.00000 -2.00821 D52 -0.98776 0.00000 0.00000 -0.00000 -0.00000 -0.98776 D53 2.15930 0.00000 0.00000 -0.00000 -0.00000 2.15929 D54 1.12767 -0.00000 0.00000 0.00000 0.00000 1.12767 D55 -0.97696 -0.00000 0.00000 0.00000 0.00000 -0.97696 D56 -3.06423 -0.00000 0.00000 0.00000 0.00000 -3.06423 D57 -1.08048 0.00000 0.00000 0.00000 0.00000 -1.08048 D58 3.09807 0.00000 0.00000 0.00000 0.00000 3.09807 D59 1.01080 0.00000 0.00000 0.00000 0.00000 1.01080 D60 -3.12103 -0.00000 0.00000 0.00000 0.00000 -3.12103 D61 1.05752 0.00000 0.00000 0.00000 0.00000 1.05753 D62 -1.02974 -0.00000 0.00000 0.00000 0.00000 -1.02974 D63 1.96421 -0.00000 0.00000 -0.00000 -0.00000 1.96421 D64 -1.21632 -0.00000 0.00000 -0.00000 -0.00000 -1.21632 D65 -2.13027 -0.00000 0.00000 -0.00000 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3.13274 D84 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D85 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D86 -3.13793 0.00000 0.00000 -0.00001 -0.00001 -3.13794 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00068 -0.00000 0.00000 -0.00001 -0.00001 0.00067 D89 -3.07024 -0.00000 0.00000 -0.00010 -0.00010 -3.07034 D90 0.07208 -0.00000 0.00000 -0.00010 -0.00010 0.07198 D91 0.07446 -0.00000 0.00000 -0.00010 -0.00010 0.07435 D92 -3.06641 -0.00000 0.00000 -0.00010 -0.00010 -3.06651 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00177 0.00000 0.00000 -0.00000 -0.00000 0.00177 D95 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D97 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D98 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D99 -0.00168 0.00000 0.00000 -0.00000 -0.00000 -0.00168 D100 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13781 0.00000 0.00000 -0.00001 -0.00001 -3.13782 D102 0.00918 -0.00000 0.00000 -0.00001 -0.00001 0.00917 D103 0.00306 0.00000 0.00000 -0.00001 -0.00001 0.00306 D104 -3.13313 -0.00000 0.00000 -0.00001 -0.00001 -3.13315 D105 3.13850 0.00000 0.00000 0.00001 0.00001 3.13850 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D108 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D111 3.13459 0.00000 0.00000 0.00001 0.00001 3.13460 D112 -0.00439 0.00000 0.00000 0.00001 0.00001 -0.00438 D113 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D114 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.883331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788643 2.573311 2 9 0 -3.574814 -1.117937 1.751751 3 9 0 -7.052548 -1.122849 -1.405414 4 8 0 -0.882031 0.262073 -1.288562 5 7 0 -2.111503 2.063631 0.702116 6 7 0 1.548882 -1.025124 0.243726 7 7 0 -1.791316 2.766984 -0.420104 8 7 0 -3.438898 3.816349 0.722322 9 7 0 8.657592 1.019037 -1.649288 10 6 0 -1.570867 -0.221839 -0.151415 11 6 0 -0.894436 -1.581161 0.257363 12 6 0 -1.432238 0.809476 1.004717 13 6 0 -3.057710 -0.467868 -0.480331 14 6 0 -0.816473 -2.551463 -0.935775 15 6 0 0.477238 -1.408292 0.870456 16 6 0 -3.986465 -0.899734 0.471607 17 6 0 -3.548646 -0.270437 -1.777058 18 6 0 2.662381 -0.996690 1.066519 19 6 0 -5.327288 -1.127111 0.195713 20 6 0 -4.886923 -0.485065 -2.106418 21 6 0 -3.094685 2.706105 1.362956 22 6 0 2.421631 -1.379295 2.364912 23 6 0 -5.754505 -0.909972 -1.108749 24 6 0 3.956495 -0.572111 0.501937 25 6 0 -2.618361 3.803199 -0.360727 26 6 0 5.141200 -0.601567 1.260343 27 6 0 4.020749 -0.122786 -0.829274 28 6 0 6.349469 -0.193797 0.713222 29 6 0 5.224578 0.286901 -1.387310 30 6 0 6.400550 0.255127 -0.618700 31 6 0 7.645247 0.676347 -1.187533 32 1 0 -1.536837 -2.021102 1.024834 33 1 0 -0.372161 1.022274 1.156673 34 1 0 -1.858024 0.424811 1.930461 35 1 0 -0.164092 -2.148526 -1.711290 36 1 0 -1.808306 -2.720564 -1.361910 37 1 0 -0.415541 -3.514099 -0.607335 38 1 0 -1.063164 1.220993 -1.357144 39 1 0 -2.850962 0.053166 -2.539705 40 1 0 -6.007480 -1.459903 0.969954 41 1 0 -5.254768 -0.328844 -3.113862 42 1 0 -3.515333 2.339346 2.288470 43 1 0 3.110585 -1.440122 3.194185 44 1 0 -2.621741 4.570521 -1.122329 45 1 0 5.125870 -0.950251 2.287162 46 1 0 3.111303 -0.098728 -1.417239 47 1 0 7.255654 -0.222179 1.308190 48 1 0 5.261027 0.632533 -2.414650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461951 0.000000 3 F 8.791922 4.697057 0.000000 4 O 4.670475 4.289407 6.325104 0.000000 5 N 5.155839 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341818 8.758642 3.148670 4.811336 7 N 6.018281 4.794834 6.616812 2.802784 1.362571 8 N 7.243386 5.042358 6.479306 4.818101 2.198729 9 N 9.386003 12.874994 15.857353 9.576404 11.072203 10 C 3.912608 2.905312 5.695012 1.414839 2.498834 11 C 2.853309 3.103578 6.395094 2.405733 3.868277 12 C 3.743445 2.977182 6.413306 2.421054 1.458037 13 C 5.063442 2.381633 4.152530 2.433030 2.949911 14 C 3.921545 4.109287 6.414836 2.836326 5.065460 15 C 1.767461 4.156936 7.871387 3.049441 4.334071 16 C 5.265855 1.362291 3.601924 3.753066 3.514278 17 C 6.307831 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437764 5.682281 19 C 6.567851 2.343609 2.353752 4.888069 4.558350 20 C 7.448393 4.124030 2.363918 4.155269 4.699646 21 C 6.043229 3.873627 6.163558 4.230801 1.347639 22 C 1.724666 6.033376 10.200058 5.191930 5.930256 23 C 7.533841 3.602327 1.348423 5.014681 5.039148 24 C 3.999106 7.653794 11.186613 5.226191 6.618746 25 C 7.161397 5.440124 6.709645 4.051579 2.100627 26 C 4.725931 8.745114 12.492617 6.597128 7.747038 27 C 4.998997 8.083600 11.133282 4.939262 6.688055 28 C 6.103597 10.021176 13.600214 7.517284 8.756949 29 C 6.319293 9.447570 12.357813 6.107458 7.832021 30 C 6.796328 10.344671 13.546349 7.313327 8.801720 31 C 8.224168 11.736636 14.809110 8.537933 10.034416 32 H 2.779188 2.344667 6.093934 3.315639 4.137564 33 H 3.344882 3.897641 7.469498 2.610947 2.077584 34 H 3.487522 2.315033 6.364464 3.367663 2.063690 35 H 4.397715 4.968681 6.971112 2.550515 5.230603 36 H 4.790286 3.922225 5.482395 3.124018 5.219258 37 H 3.804453 4.613879 7.099638 3.865380 5.975117 38 H 5.275188 4.630789 6.431846 0.978284 2.459594 39 H 6.524485 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577986 2.616896 5.859721 5.259817 41 H 8.404968 5.207600 2.604084 4.775116 5.492334 42 H 5.949250 3.499202 6.176040 4.903519 2.136183 43 H 2.456762 6.846823 11.160029 6.239669 6.764384 44 H 8.094931 6.444164 7.219879 4.649403 3.142203 45 H 4.455565 8.718755 12.727088 7.095802 7.998464 46 H 4.930762 7.468965 10.215323 4.011664 6.036983 47 H 6.801285 10.876497 14.591076 8.555673 9.661050 48 H 7.141971 9.924471 12.478944 6.256394 8.131203 6 7 8 9 10 6 N 0.000000 7 N 5.096830 0.000000 8 N 6.967559 2.262925 0.000000 9 N 7.635172 10.665171 12.640196 0.000000 10 C 3.245649 3.008962 4.534305 10.411760 0.000000 11 C 2.505826 4.491071 5.985281 10.081546 1.572392 12 C 3.582170 2.447629 3.625978 10.435149 1.555464 13 C 4.696327 3.474428 4.466117 11.866999 1.542537 14 C 3.052186 5.431585 7.083462 10.149654 2.571280 15 C 1.299242 4.923902 6.531075 8.897147 2.578105 16 C 5.541455 4.365621 4.754380 12.963489 2.585114 17 C 5.535153 3.762374 4.791739 12.274825 2.560604 18 C 1.384802 6.017533 7.778780 6.883409 4.472599 19 C 6.877094 5.295876 5.318000 14.268386 3.879525 20 C 6.872730 4.796067 5.347963 13.635438 3.858439 21 C 6.061144 2.209475 1.327229 12.248911 3.631556 22 C 2.320896 6.534283 8.002413 7.794421 4.859181 23 C 7.428453 5.449872 5.572519 14.550663 4.346590 24 C 2.463431 6.710964 8.602266 5.409236 5.576852 25 C 6.406558 1.327129 1.358841 11.685848 4.164371 26 C 3.757347 7.888651 9.665688 4.843276 6.869432 27 C 2.841772 6.503713 8.577329 4.845255 5.633424 28 C 4.894606 8.736306 10.577972 3.518501 7.967440 29 C 4.229944 7.503937 9.589754 3.519977 6.925628 30 C 5.091316 8.570620 10.549662 2.596133 7.999333 31 C 6.489158 9.695794 11.677561 1.164258 9.317565 32 H 3.335231 5.007831 6.146966 10.969036 2.149900 33 H 2.952240 2.746677 4.171377 9.455679 2.166980 34 H 4.068709 3.318942 3.932086 11.124112 2.198823 35 H 2.831678 5.336409 7.226794 9.373335 2.850324 36 H 4.089412 5.567806 7.052240 11.117653 2.786629 37 H 3.283026 6.432714 8.040158 10.195917 3.518752 38 H 3.798764 1.948933 4.087073 9.727241 1.947641 39 H 5.316844 3.602827 5.014781 11.583288 2.723637 40 H 7.603621 6.129835 5.873481 15.101984 4.740655 41 H 7.618914 5.369914 5.932648 14.054021 4.728495 42 H 6.414586 3.239055 2.154112 12.861930 4.036540 43 H 3.363978 7.402125 8.754218 7.763760 5.881602 44 H 7.111361 2.106056 2.153894 11.836979 5.001372 45 H 4.120204 8.306298 9.925949 5.643296 7.164044 46 H 2.461336 5.765609 7.925319 5.662558 4.851822 47 H 5.860465 9.683479 11.446677 3.500389 8.946392 48 H 4.857449 7.633455 9.780898 3.503116 7.247548 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119243 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475708 5.949104 4.304524 2.232198 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767477 4.825954 2.447544 4.712639 6.203898 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636071 6.240936 4.770098 2.452530 23 C 5.092841 5.109327 2.804116 5.206589 6.557453 24 C 4.960799 5.585697 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295270 6.630174 6.185320 26 C 6.196327 6.728037 8.382718 6.642206 4.749248 27 C 5.240866 5.828182 7.095451 5.413736 4.134982 28 C 7.389638 7.851529 9.486554 7.721950 5.998568 29 C 6.605826 7.092819 8.365919 6.689880 5.523443 30 C 7.573391 8.018438 9.486862 7.750027 6.330100 31 C 8.950433 9.339402 10.787152 9.059959 7.743474 32 H 1.093270 2.832581 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836907 4.261261 3.152352 35 H 2.175063 4.211254 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723113 38 H 3.238389 2.425685 2.756677 3.803923 3.774676 39 H 3.784522 3.892005 2.134301 3.673667 4.984172 40 H 5.163885 5.107262 3.433453 5.636476 6.485687 41 H 5.652075 5.733253 3.432473 5.420568 7.063702 42 H 5.134673 2.885794 3.969399 6.449777 5.656517 43 H 4.968401 5.521930 7.245358 5.806327 3.512157 44 H 6.536844 4.481596 5.097803 7.349589 7.022896 45 H 6.384529 6.910144 8.652324 6.947133 4.881254 46 H 4.587793 5.228238 6.250663 4.655657 3.726500 47 H 8.329168 8.754193 10.470180 8.695987 6.895318 48 H 7.066103 7.518190 8.611264 7.018612 6.151546 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350353 6.851450 4.586994 5.043039 22 C 6.699125 7.350489 1.374835 8.050762 8.614371 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220473 25 C 4.968105 4.412022 7.277513 5.652952 5.155872 26 C 9.166530 9.211346 2.517585 10.535600 10.578842 27 C 8.149320 7.629931 2.490562 9.457540 9.006051 28 C 10.362831 10.206864 3.789997 11.725423 11.588430 29 C 9.471377 8.799546 3.772763 10.763237 10.166391 30 C 10.507738 10.030180 4.287297 11.837062 11.409129 31 C 11.854682 11.249319 5.719157 13.170136 12.619370 32 H 2.750309 3.868179 4.322568 3.981731 4.836033 33 H 4.150496 4.513085 3.645928 5.486035 5.770866 34 H 2.900506 4.133676 4.816754 4.177751 5.128206 35 H 4.575484 3.871273 4.126972 5.598084 5.022784 36 H 3.379584 3.033852 5.371783 4.165155 3.876806 37 H 4.555274 4.658964 4.314248 5.519770 5.604957 38 H 4.048148 2.928876 4.967086 5.109570 4.253608 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416141 41 H 3.845790 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126461 4.436118 5.401259 43 H 7.620536 8.392067 2.219117 8.960274 9.642025 44 H 5.858907 4.972192 7.981657 6.443619 5.626583 45 H 9.291579 9.603503 2.749710 10.661799 10.944221 46 H 7.388346 6.671872 2.678978 8.652688 8.037153 47 H 11.293547 11.236281 4.664379 12.664397 12.616292 48 H 9.807876 8.878751 4.639598 11.046391 10.213957 21 22 23 24 25 21 C 0.000000 22 C 6.937157 0.000000 23 C 5.124449 8.895829 0.000000 24 C 7.823502 2.545197 9.849465 0.000000 25 C 2.097994 7.725857 5.710422 7.944573 0.000000 26 C 8.875867 3.036608 11.154555 1.406974 9.068661 27 C 7.964791 3.786662 9.810879 1.406465 7.727268 28 C 9.900689 4.422827 12.261267 2.431890 9.876807 29 C 9.089920 4.971105 11.047641 2.432117 8.656207 30 C 10.004685 5.234985 12.220596 2.813104 9.695159 31 C 11.223682 6.643169 13.493552 4.244979 10.761155 32 H 4.988758 4.228143 4.855461 5.705234 6.083745 33 H 3.207799 3.877196 6.151043 4.659185 3.883485 34 H 2.656256 4.664653 5.118692 6.069856 4.152248 35 H 6.450334 4.888057 5.757585 4.935858 6.578031 36 H 6.207125 5.794875 4.349117 6.428273 6.649664 37 H 7.053424 4.630463 5.961327 5.385209 7.645657 38 H 3.705615 5.723547 5.158623 5.645208 3.174787 39 H 4.725277 7.342169 3.377251 7.482247 4.343362 40 H 5.098476 8.544139 2.165047 10.014390 6.399772 41 H 5.823982 9.489336 2.146608 9.898511 5.621759 42 H 1.080756 7.005831 5.207020 8.215624 3.156844 43 H 7.684398 1.079839 9.868440 2.952491 8.541114 44 H 3.142669 8.543814 6.312701 8.506356 1.081126 45 H 9.044370 2.739167 11.398087 2.167362 9.464656 46 H 7.356008 4.052181 8.908189 2.149809 7.012153 47 H 10.756736 5.081669 13.250619 3.414228 10.792828 48 H 9.401485 5.912177 11.199403 3.414594 8.738219 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831305 6.158578 8.101233 7.540693 8.419296 33 H 5.748457 4.955079 6.845130 6.191617 7.043442 34 H 7.105747 6.517359 8.320294 7.822396 8.644712 35 H 6.274537 4.732279 7.219813 5.922334 7.075721 36 H 7.724118 6.403907 8.788630 7.648984 8.763128 37 H 6.545872 5.588464 7.650728 6.845941 7.788857 38 H 6.976180 5.284937 7.825291 6.356818 7.562091 39 H 8.873765 7.083569 9.761684 8.160699 9.451007 40 H 11.185443 10.275723 12.424296 11.608926 12.626336 41 H 11.282029 9.554947 12.219784 10.638459 11.933704 42 H 9.200085 8.519093 10.305947 9.701027 10.541363 43 H 2.926827 4.330357 4.266014 5.333073 5.313739 44 H 9.627610 8.138531 10.322334 8.943396 10.013890 45 H 1.084515 3.408543 2.132300 3.878406 3.394375 46 H 3.397466 1.083224 3.877322 2.148380 3.403237 47 H 2.148754 3.878562 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822498 0.000000 33 H 8.360251 3.261287 0.000000 34 H 10.004864 2.627891 1.778622 0.000000 35 H 8.321058 3.063828 4.280476 4.770096 0.000000 36 H 10.046844 2.501897 4.734407 4.553632 1.775594 37 H 9.103448 2.479984 4.867472 4.902670 1.773903 38 H 8.727074 4.050847 2.614621 3.474774 3.505340 39 H 10.601280 4.328447 4.554869 4.594173 3.571133 40 H 13.986253 4.506063 6.160591 4.657543 6.465946 41 H 13.081725 5.815114 6.625921 6.127892 5.585108 42 H 11.807061 4.952245 3.590984 2.557399 6.882579 43 H 6.651470 5.161604 4.726984 5.455460 5.940457 44 H 10.980887 7.016896 4.779593 5.204777 7.178615 45 H 4.589835 6.865265 5.949556 7.126907 6.738485 46 H 4.605448 5.591463 4.473946 6.014598 3.875094 47 H 2.681001 8.979105 7.730149 9.157781 8.238975 48 H 2.681835 8.067390 6.681246 8.342902 6.136849 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837636 0.000000 39 H 3.188716 4.731883 2.441002 0.000000 40 H 4.965876 6.162576 6.086777 4.956883 0.000000 41 H 4.546181 6.312420 4.801832 2.500773 4.303885 42 H 6.468532 7.228915 4.533690 5.383240 4.731129 43 H 6.825908 5.584487 6.724307 8.405204 9.385452 44 H 7.340231 8.396048 3.701843 4.740041 7.225434 45 H 8.033214 6.757120 7.503293 9.377385 11.222579 46 H 5.574911 4.975876 4.378521 6.068905 9.523849 47 H 9.773778 8.564649 8.853784 10.817847 13.325055 48 H 7.894744 7.258400 6.438943 8.133614 11.950443 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535916 7.681633 0.000000 44 H 5.907860 4.172553 9.360539 0.000000 45 H 11.718142 9.246180 2.263634 10.105891 0.000000 46 H 8.539474 7.974257 4.802559 7.399773 4.301879 47 H 13.269385 11.114698 4.714017 11.244569 2.454477 48 H 10.582772 10.102328 6.354473 8.905946 4.962914 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.480097 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622137 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2285208575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1352 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3263 569. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 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 0.000000584 -0.000002225 -0.000001548 2 9 0.000000329 -0.000002018 -0.000000508 3 9 -0.000000136 0.000000374 -0.000000118 4 8 -0.000000232 0.000001073 0.000000379 5 7 -0.000000212 -0.000000856 0.000002116 6 7 0.000000146 -0.000000062 -0.000001007 7 7 -0.000000480 0.000000111 0.000002949 8 7 -0.000000471 -0.000000919 0.000003872 9 7 -0.000000327 0.000002532 -0.000000047 10 6 -0.000000007 -0.000000077 0.000000147 11 6 0.000000210 -0.000000356 -0.000001250 12 6 -0.000000015 -0.000001039 0.000000954 13 6 -0.000000047 0.000000033 0.000000088 14 6 0.000000156 0.000000745 -0.000002082 15 6 0.000000185 -0.000000661 -0.000001337 16 6 0.000000287 -0.000000886 -0.000000247 17 6 -0.000000210 0.000001154 0.000000237 18 6 0.000000472 -0.000000662 -0.000000924 19 6 -0.000000000 -0.000000840 -0.000000400 20 6 -0.000000201 0.000001291 0.000000212 21 6 0.000000039 -0.000001834 0.000002891 22 6 0.000000377 -0.000001814 -0.000001545 23 6 0.000000120 0.000000293 0.000000103 24 6 0.000000079 0.000000000 -0.000000933 25 6 -0.000000418 -0.000000062 0.000003703 26 6 0.000000149 -0.000000520 -0.000001115 27 6 -0.000000123 0.000001200 -0.000000403 28 6 0.000000042 0.000000062 -0.000000800 29 6 -0.000000302 0.000001892 -0.000000307 30 6 -0.000000078 0.000001325 -0.000000434 31 6 -0.000000141 0.000002017 -0.000000279 32 1 0.000000365 -0.000001146 -0.000001536 33 1 -0.000000023 -0.000001076 0.000001051 34 1 0.000000161 -0.000001990 0.000000692 35 1 0.000000060 0.000001514 -0.000001842 36 1 0.000000154 0.000000989 -0.000002151 37 1 0.000000353 0.000000475 -0.000003025 38 1 -0.000000260 0.000001075 0.000001301 39 1 -0.000000323 0.000001904 0.000000476 40 1 0.000000318 -0.000001611 -0.000000482 41 1 -0.000000343 0.000002141 0.000000423 42 1 -0.000000067 -0.000002481 0.000002643 43 1 0.000000547 -0.000002469 -0.000001643 44 1 -0.000000729 0.000000710 0.000004497 45 1 0.000000364 -0.000001475 -0.000001395 46 1 -0.000000166 0.000001668 -0.000000398 47 1 0.000000196 -0.000000321 -0.000000979 48 1 -0.000000379 0.000002822 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004497 RMS 0.000001239 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 0.000000048 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 81 DE= 1.91D-11 DEPred=-1.88D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00096 0.00240 0.00317 0.00464 0.00500 Eigenvalues --- 0.00735 0.00962 0.01301 0.01402 0.01473 Eigenvalues --- 0.01746 0.01779 0.01873 0.02002 0.02018 Eigenvalues --- 0.02081 0.02089 0.02112 0.02119 0.02129 Eigenvalues --- 0.02138 0.02147 0.02162 0.02181 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02258 0.02392 Eigenvalues --- 0.02445 0.02509 0.02897 0.03779 0.04267 Eigenvalues --- 0.04747 0.04896 0.05390 0.05508 0.05517 Eigenvalues --- 0.05621 0.05843 0.05875 0.06515 0.07211 Eigenvalues --- 0.08020 0.08253 0.08268 0.09414 0.12470 Eigenvalues --- 0.14206 0.15278 0.15357 0.15984 0.15990 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16019 Eigenvalues --- 0.16027 0.16079 0.16121 0.16216 0.17182 Eigenvalues --- 0.18113 0.18884 0.19788 0.20318 0.21968 Eigenvalues --- 0.22353 0.22718 0.22941 0.23927 0.23934 Eigenvalues --- 0.24060 0.24373 0.24871 0.24955 0.25015 Eigenvalues --- 0.25226 0.25425 0.25764 0.26034 0.26364 Eigenvalues --- 0.26777 0.27719 0.28514 0.29304 0.30665 Eigenvalues --- 0.31250 0.31651 0.32791 0.34267 0.34421 Eigenvalues --- 0.34546 0.34661 0.34720 0.34833 0.35131 Eigenvalues --- 0.35222 0.35437 0.35478 0.35500 0.35534 Eigenvalues --- 0.35621 0.35674 0.35733 0.35933 0.36072 Eigenvalues --- 0.36154 0.40755 0.41011 0.41443 0.41727 Eigenvalues --- 0.41954 0.42751 0.43960 0.44350 0.45040 Eigenvalues --- 0.45625 0.46136 0.46429 0.46880 0.47158 Eigenvalues --- 0.47181 0.48054 0.48526 0.49404 0.50525 Eigenvalues --- 0.51289 0.52952 0.53650 0.54973 0.59400 Eigenvalues --- 0.62089 0.63136 1.25427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.83627772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.39801 0.60199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 -0.00000 -0.00000 0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 0.00000 0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 0.00000 0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 0.00000 -0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 -0.00000 0.00000 2.56784 R15 2.20013 0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 -0.00000 -0.00000 2.97139 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 2.90990 -0.00000 -0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 -0.00000 0.00000 -0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 0.00000 -0.00000 0.00000 0.00000 2.05821 R24 2.64243 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 -0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 -0.00000 -0.00000 -0.00000 2.78614 R34 2.62617 -0.00000 -0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 -0.00000 -0.00000 0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 -0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 -0.00000 0.00000 2.04303 R43 2.62225 -0.00000 0.00000 -0.00000 0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 0.00000 0.00000 -0.00000 0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 0.00000 0.00000 -0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 -0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 -0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 -0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 -0.00000 0.00000 2.70585 A1 1.55710 0.00000 -0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 0.00000 0.00000 0.00000 0.00000 1.87702 A3 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 -0.00000 0.00000 0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 -0.00000 -0.00000 0.00000 0.00000 1.79263 A9 1.87044 -0.00000 -0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A11 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 0.00000 0.00000 -0.00000 0.00000 1.91943 A13 1.90944 -0.00000 -0.00000 0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 -0.00000 -0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 -0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 -0.00000 -0.00000 0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 -0.00000 0.00000 -0.00000 0.00000 1.86957 A21 1.95469 -0.00000 -0.00000 0.00000 -0.00000 1.95469 A22 1.88973 0.00000 -0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A25 1.94201 0.00000 -0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 -0.00000 -0.00000 0.00000 0.00000 1.90720 A27 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 0.00000 0.00000 2.10926 A29 2.02754 0.00000 -0.00000 0.00000 0.00000 2.02754 A30 1.92673 -0.00000 -0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 -0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89607 -0.00000 -0.00000 0.00000 -0.00000 1.89607 A35 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 -0.00000 -0.00000 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0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.657789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788635 2.573319 2 9 0 -3.574814 -1.117927 1.751757 3 9 0 -7.052548 -1.122858 -1.405408 4 8 0 -0.882031 0.262064 -1.288565 5 7 0 -2.111502 2.063635 0.702101 6 7 0 1.548882 -1.025124 0.243731 7 7 0 -1.791313 2.766980 -0.420123 8 7 0 -3.438895 3.816354 0.722295 9 7 0 8.657587 1.019051 -1.649284 10 6 0 -1.570866 -0.221841 -0.151415 11 6 0 -0.894436 -1.581161 0.257372 12 6 0 -1.432238 0.809481 1.004710 13 6 0 -3.057710 -0.467872 -0.480329 14 6 0 -0.816474 -2.551470 -0.935761 15 6 0 0.477238 -1.408289 0.870463 16 6 0 -3.986465 -0.899731 0.471612 17 6 0 -3.548647 -0.270449 -1.777058 18 6 0 2.662381 -0.996689 1.066523 19 6 0 -5.327288 -1.127110 0.195719 20 6 0 -4.886923 -0.485079 -2.106416 21 6 0 -3.094683 2.706114 1.362936 22 6 0 2.421632 -1.379288 2.364918 23 6 0 -5.754505 -0.909979 -1.108744 24 6 0 3.956494 -0.572111 0.501939 25 6 0 -2.618357 3.803196 -0.360753 26 6 0 5.141212 -0.601633 1.260323 27 6 0 4.020735 -0.122720 -0.829249 28 6 0 6.349481 -0.193859 0.713203 29 6 0 5.224564 0.286971 -1.387285 30 6 0 6.400548 0.255134 -0.618696 31 6 0 7.645244 0.676357 -1.187529 32 1 0 -1.536838 -2.021098 1.024845 33 1 0 -0.372162 1.022280 1.156666 34 1 0 -1.858025 0.424822 1.930457 35 1 0 -0.164092 -2.148537 -1.711278 36 1 0 -1.808306 -2.720573 -1.361896 37 1 0 -0.415541 -3.514104 -0.607316 38 1 0 -1.063161 1.220983 -1.357152 39 1 0 -2.850962 0.053149 -2.539706 40 1 0 -6.007480 -1.459898 0.969963 41 1 0 -5.254768 -0.328864 -3.113861 42 1 0 -3.515333 2.339361 2.288452 43 1 0 3.110587 -1.440108 3.194191 44 1 0 -2.621735 4.570514 -1.122361 45 1 0 5.125892 -0.950376 2.287123 46 1 0 3.111280 -0.098613 -1.417199 47 1 0 7.255676 -0.222292 1.308154 48 1 0 5.261002 0.632655 -2.414608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461953 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670477 4.289407 6.325105 0.000000 5 N 5.155843 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148669 4.811334 7 N 6.018285 4.794835 6.616814 2.802783 1.362571 8 N 7.243391 5.042360 6.479308 4.818100 2.198728 9 N 9.386002 12.874991 15.857352 9.576401 11.072192 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395094 2.405733 3.868277 12 C 3.743449 2.977181 6.413305 2.421055 1.458037 13 C 5.063443 2.381633 4.152530 2.433030 2.949912 14 C 3.921544 4.109287 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043235 3.873628 6.163559 4.230800 1.347638 22 C 1.724666 6.033377 10.200059 5.191932 5.930260 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226191 6.618746 25 C 7.161401 5.440125 6.709648 4.051578 2.100627 26 C 4.725931 8.745123 12.492621 6.597140 7.747071 27 C 4.998996 8.083588 11.133276 4.939245 6.688012 28 C 6.103597 10.021183 13.600218 7.517293 8.756976 29 C 6.319292 9.447559 12.357808 6.107443 7.831981 30 C 6.796327 10.344669 13.546349 7.313325 8.801713 31 C 8.224167 11.736633 14.809110 8.537930 10.034407 32 H 2.779188 2.344667 6.093933 3.315639 4.137564 33 H 3.344886 3.897640 7.469498 2.610948 2.077584 34 H 3.487528 2.315032 6.364462 3.367663 2.063690 35 H 4.397714 4.968681 6.971112 2.550513 5.230601 36 H 4.790285 3.922226 5.482395 3.124018 5.219258 37 H 3.804451 4.613880 7.099638 3.865379 5.975116 38 H 5.275190 4.630790 6.431849 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492334 42 H 5.949257 3.499203 6.176040 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239670 6.764387 44 H 8.094934 6.444165 7.219883 4.649402 3.142203 45 H 4.455564 8.718772 12.727095 7.095822 7.998526 46 H 4.930761 7.468944 10.215313 4.011628 6.036902 47 H 6.801284 10.876509 14.591083 8.555689 9.661096 48 H 7.141970 9.924453 12.478935 6.256370 8.131137 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635172 10.665158 12.640181 0.000000 10 C 3.245648 3.008962 4.534305 10.411757 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582170 2.447629 3.625978 10.435142 1.555464 13 C 4.696327 3.474429 4.466117 11.866996 1.542537 14 C 3.052186 5.431584 7.083462 10.149659 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754381 12.963486 2.585114 17 C 5.535153 3.762376 4.791740 12.274823 2.560604 18 C 1.384802 6.017534 7.778782 6.883408 4.472600 19 C 6.877094 5.295878 5.318002 14.268384 3.879526 20 C 6.872730 4.796069 5.347964 13.635437 3.858439 21 C 6.061143 2.209475 1.327229 12.248898 3.631556 22 C 2.320896 6.534286 8.002418 7.794420 4.859183 23 C 7.428452 5.449874 5.572520 14.550661 4.346590 24 C 2.463430 6.710962 8.602265 5.409236 5.576852 25 C 6.406555 1.327129 1.358841 11.685833 4.164370 26 C 3.757345 7.888685 9.665729 4.843276 6.869443 27 C 2.841774 6.503664 8.577277 4.845255 5.633409 28 C 4.894605 8.736333 10.578005 3.518501 7.967449 29 C 4.229946 7.503890 9.589702 3.519977 6.925614 30 C 5.091316 8.570611 10.549653 2.596133 7.999331 31 C 6.489158 9.695783 11.677548 1.164258 9.317563 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952239 2.746676 4.171377 9.455672 2.166981 34 H 4.068709 3.318942 3.932086 11.124107 2.198823 35 H 2.831678 5.336407 7.226793 9.373339 2.850324 36 H 4.089413 5.567806 7.052240 11.117658 2.786629 37 H 3.283026 6.432713 8.040158 10.195924 3.518752 38 H 3.798762 1.948932 4.087072 9.727233 1.947641 39 H 5.316844 3.602828 5.014781 11.583287 2.723637 40 H 7.603620 6.129837 5.873483 15.101981 4.740655 41 H 7.618914 5.369916 5.932648 14.054020 4.728495 42 H 6.414586 3.239055 2.154112 12.861919 4.036540 43 H 3.363978 7.402126 8.754220 7.763757 5.881603 44 H 7.111358 2.106056 2.153894 11.836961 5.001372 45 H 4.120199 8.306361 9.926026 5.643298 7.164064 46 H 2.461341 5.765518 7.925225 5.662558 4.851792 47 H 5.860463 9.683526 11.446735 3.500390 8.946406 48 H 4.857452 7.633378 9.780813 3.503115 7.247526 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636075 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585697 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196324 6.728063 8.382726 6.642189 4.749246 27 C 5.240869 5.828150 7.095440 5.413757 4.134983 28 C 7.389636 7.851549 9.486561 7.721937 5.998567 29 C 6.605828 7.092790 8.365908 6.689899 5.523444 30 C 7.573392 8.018434 9.486861 7.750029 6.330100 31 C 8.950433 9.339396 10.787151 9.059962 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723113 38 H 3.238389 2.425684 2.756679 3.803923 3.774674 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652075 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521932 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097805 7.349588 7.022895 45 H 6.384523 6.910192 8.652338 6.947100 4.881250 46 H 4.587798 5.228177 6.250641 4.655699 3.726503 47 H 8.329165 8.754227 10.470192 8.695966 6.895316 48 H 7.066107 7.518143 8.611247 7.018643 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819929 4.350353 6.851453 4.586995 5.043039 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220472 25 C 4.968106 4.412023 7.277514 5.652954 5.155874 26 C 9.166538 9.211352 2.517584 10.535607 10.578847 27 C 8.149309 7.629922 2.490562 9.457531 9.006044 28 C 10.362837 10.206870 3.789996 11.725429 11.588435 29 C 9.471368 8.799537 3.772762 10.763229 10.166384 30 C 10.507736 10.030180 4.287297 11.837061 11.409128 31 C 11.854680 11.249318 5.719157 13.170135 12.619369 32 H 2.750309 3.868178 4.322567 3.981730 4.836033 33 H 4.150496 4.513085 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128204 35 H 4.575484 3.871272 4.126971 5.598084 5.022783 36 H 3.379584 3.033851 5.371782 4.165156 3.876806 37 H 4.555274 4.658964 4.314246 5.519770 5.604957 38 H 4.048149 2.928878 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831210 7.126465 4.436117 5.401258 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858909 4.972194 7.981657 6.443622 5.626585 45 H 9.291593 9.603515 2.749708 10.661810 10.944229 46 H 7.388327 6.671855 2.678978 8.652672 8.037140 47 H 11.293558 11.236291 4.664379 12.664406 12.616300 48 H 9.807860 8.878737 4.639598 11.046378 10.213946 21 22 23 24 25 21 C 0.000000 22 C 6.937162 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823502 2.545197 9.849465 0.000000 25 C 2.097995 7.725860 5.710424 7.944571 0.000000 26 C 8.875905 3.036609 11.154560 1.406974 9.068699 27 C 7.964745 3.786660 9.810872 1.406464 7.727215 28 C 9.900719 4.422827 12.261272 2.431890 9.876838 29 C 9.089876 4.971103 11.047634 2.432116 8.656154 30 C 10.004678 5.234984 12.220595 2.813104 9.695149 31 C 11.223672 6.643168 13.493551 4.244979 10.761142 32 H 4.988759 4.228143 4.855461 5.705233 6.083746 33 H 3.207798 3.877200 6.151043 4.659185 3.883484 34 H 2.656257 4.664658 5.118690 6.069857 4.152248 35 H 6.450333 4.888055 5.757585 4.935857 6.578029 36 H 6.207125 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630460 5.961327 5.385208 7.645657 38 H 3.705614 5.723547 5.158625 5.645206 3.174786 39 H 4.725277 7.342170 3.377251 7.482247 4.343362 40 H 5.098477 8.544140 2.165047 10.014389 6.399775 41 H 5.823982 9.489337 2.146608 9.898511 5.621760 42 H 1.080756 7.005837 5.207019 8.215625 3.156844 43 H 7.684401 1.079839 9.868441 2.952490 8.541115 44 H 3.142669 8.543817 6.312704 8.506353 1.081126 45 H 9.044440 2.739168 11.398096 2.167362 9.464728 46 H 7.355924 4.052178 8.908176 2.149809 7.012056 47 H 10.756788 5.081670 13.250626 3.414228 10.792883 48 H 9.401412 5.912174 11.199392 3.414594 8.738131 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831301 6.158581 8.101231 7.540696 8.419296 33 H 5.748489 4.955040 6.845153 6.191583 7.043437 34 H 7.105772 6.517331 8.320313 7.822370 8.644709 35 H 6.274519 4.732303 7.219800 5.922355 7.075724 36 H 7.724102 6.403926 8.788618 7.649001 8.763131 37 H 6.545844 5.588496 7.650707 6.845970 7.788861 38 H 6.976199 5.284905 7.825305 6.356789 7.562085 39 H 8.873771 7.083560 9.761690 8.160691 9.451006 40 H 11.185449 10.275714 12.424301 11.608918 12.626334 41 H 11.282034 9.554941 12.219788 10.638454 11.933703 42 H 9.200123 8.519051 10.305977 9.700987 10.541357 43 H 2.926828 4.330352 4.266013 5.333068 5.313736 44 H 9.627649 8.138475 10.322367 8.943340 10.013879 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360245 3.261287 0.000000 34 H 10.004860 2.627892 1.778622 0.000000 35 H 8.321062 3.063828 4.280476 4.770096 0.000000 36 H 10.046847 2.501897 4.734407 4.553632 1.775594 37 H 9.103454 2.479984 4.867472 4.902671 1.773903 38 H 8.727067 4.050847 2.614621 3.474773 3.505338 39 H 10.601279 4.328446 4.554869 4.594173 3.571132 40 H 13.986251 4.506062 6.160590 4.657541 6.465946 41 H 13.081725 5.815113 6.625921 6.127891 5.585107 42 H 11.807053 4.952247 3.590985 2.557400 6.882579 43 H 6.651467 5.161605 4.726986 5.455464 5.940456 44 H 10.980872 7.016896 4.779593 5.204778 7.178612 45 H 4.589836 6.865258 5.949613 7.126954 6.738452 46 H 4.605448 5.591469 4.473873 6.014546 3.875143 47 H 2.681002 8.979101 7.730188 9.157814 8.238953 48 H 2.681835 8.067395 6.681193 8.342861 6.136884 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188715 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383240 4.731129 43 H 6.825908 5.584486 6.724306 8.405204 9.385453 44 H 7.340231 8.396047 3.701842 4.740042 7.225437 45 H 8.033184 6.757068 7.503327 9.377396 11.222589 46 H 5.574949 4.975938 4.378458 6.068887 9.523834 47 H 9.773758 8.564614 8.853810 10.817857 13.325064 48 H 7.894774 7.258448 6.438896 8.133600 11.950430 41 42 43 44 45 41 H 0.000000 42 H 6.271367 0.000000 43 H 10.535916 7.681638 0.000000 44 H 5.907862 4.172553 9.360539 0.000000 45 H 11.718149 9.246250 2.263640 10.105965 0.000000 46 H 8.539463 7.974181 4.802554 7.399671 4.301879 47 H 13.269392 11.114750 4.714018 11.244627 2.454478 48 H 10.582764 10.102261 6.354467 8.905851 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286430808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2466. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3141. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1649 1449. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000504 -0.000002231 -0.000001599 2 9 0.000000336 -0.000002018 -0.000000480 3 9 -0.000000057 0.000000390 -0.000000080 4 8 -0.000000202 0.000001031 0.000000437 5 7 -0.000000262 -0.000000842 0.000002249 6 7 0.000000052 -0.000000068 -0.000001008 7 7 -0.000000347 0.000000163 0.000002703 8 7 -0.000000400 -0.000001163 0.000004023 9 7 -0.000000381 0.000002502 -0.000000021 10 6 -0.000000024 -0.000000071 0.000000050 11 6 0.000000219 -0.000000362 -0.000001230 12 6 0.000000026 -0.000001131 0.000000982 13 6 -0.000000021 0.000000055 0.000000019 14 6 0.000000191 0.000000740 -0.000002115 15 6 0.000000367 -0.000000699 -0.000001286 16 6 0.000000183 -0.000000905 -0.000000278 17 6 -0.000000170 0.000001150 0.000000301 18 6 0.000000166 -0.000000639 -0.000001194 19 6 0.000000149 -0.000000839 -0.000000269 20 6 -0.000000184 0.000001291 0.000000226 21 6 -0.000000206 -0.000001575 0.000002893 22 6 0.000000443 -0.000001860 -0.000001368 23 6 -0.000000039 0.000000282 -0.000000043 24 6 0.000000149 0.000000023 -0.000000882 25 6 -0.000000482 -0.000000017 0.000003776 26 6 0.000000264 -0.000000511 -0.000001030 27 6 -0.000000109 0.000001230 -0.000000575 28 6 0.000000093 0.000000142 -0.000000885 29 6 -0.000000154 0.000001868 -0.000000278 30 6 -0.000000122 0.000001324 -0.000000462 31 6 -0.000000195 0.000002002 -0.000000246 32 1 0.000000357 -0.000001120 -0.000001545 33 1 0.000000013 -0.000001085 0.000001048 34 1 0.000000172 -0.000001964 0.000000686 35 1 0.000000037 0.000001498 -0.000001813 36 1 0.000000165 0.000000993 -0.000002135 37 1 0.000000343 0.000000489 -0.000003020 38 1 -0.000000321 0.000001077 0.000001307 39 1 -0.000000328 0.000001919 0.000000477 40 1 0.000000282 -0.000001613 -0.000000503 41 1 -0.000000349 0.000002144 0.000000416 42 1 0.000000003 -0.000002477 0.000002560 43 1 0.000000562 -0.000002497 -0.000001570 44 1 -0.000000701 0.000000690 0.000004485 45 1 0.000000372 -0.000001436 -0.000001390 46 1 -0.000000182 0.000001633 -0.000000376 47 1 0.000000173 -0.000000301 -0.000000979 48 1 -0.000000386 0.000002790 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004485 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000018 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= 1.23D-11 DEPred=-2.66D-11 R=-4.62D-01 Trust test=-4.62D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00084 0.00240 0.00342 0.00440 0.00501 Eigenvalues --- 0.00741 0.00961 0.01302 0.01401 0.01472 Eigenvalues --- 0.01746 0.01789 0.01875 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02113 0.02119 0.02130 Eigenvalues --- 0.02138 0.02147 0.02162 0.02181 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02258 0.02392 Eigenvalues --- 0.02445 0.02505 0.02897 0.03779 0.04296 Eigenvalues --- 0.04765 0.04911 0.05398 0.05514 0.05518 Eigenvalues --- 0.05620 0.05839 0.05873 0.06518 0.07212 Eigenvalues --- 0.08016 0.08253 0.08305 0.09413 0.12518 Eigenvalues --- 0.14201 0.15336 0.15382 0.15984 0.15992 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16020 Eigenvalues --- 0.16028 0.16080 0.16123 0.16214 0.17181 Eigenvalues --- 0.18127 0.18926 0.19795 0.20178 0.21971 Eigenvalues --- 0.22352 0.22712 0.23056 0.23910 0.23975 Eigenvalues --- 0.24064 0.24384 0.24858 0.24947 0.25009 Eigenvalues --- 0.25231 0.25423 0.25765 0.26030 0.26372 Eigenvalues --- 0.26793 0.27694 0.28535 0.29311 0.30685 Eigenvalues --- 0.31243 0.31655 0.32610 0.34268 0.34420 Eigenvalues --- 0.34546 0.34654 0.34723 0.34833 0.35123 Eigenvalues --- 0.35211 0.35437 0.35484 0.35509 0.35534 Eigenvalues --- 0.35622 0.35676 0.35733 0.35931 0.36086 Eigenvalues --- 0.36117 0.40793 0.41052 0.41492 0.41710 Eigenvalues --- 0.41977 0.42739 0.43948 0.44326 0.45039 Eigenvalues --- 0.45636 0.46145 0.46481 0.46855 0.47159 Eigenvalues --- 0.47183 0.48073 0.48672 0.49474 0.50747 Eigenvalues --- 0.51280 0.52996 0.53700 0.54970 0.59400 Eigenvalues --- 0.62040 0.63422 1.25607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.41773714D-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: 0.81073 0.18927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 -0.00000 0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 -0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 -0.00000 0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 -0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 -0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 -0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 0.00000 -0.00000 0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 -0.00000 -0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 0.00000 -0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 -0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 -0.00000 -0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 -0.00000 0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 0.00000 2.63583 R31 2.04677 -0.00000 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0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 0.00000 -0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D121 0.00105 0.00000 -0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.526453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788633 2.573318 2 9 0 -3.574814 -1.117929 1.751755 3 9 0 -7.052547 -1.122858 -1.405411 4 8 0 -0.882031 0.262067 -1.288564 5 7 0 -2.111504 2.063634 0.702105 6 7 0 1.548882 -1.025123 0.243730 7 7 0 -1.791315 2.766982 -0.420118 8 7 0 -3.438898 3.816353 0.722302 9 7 0 8.657590 1.019044 -1.649286 10 6 0 -1.570867 -0.221839 -0.151415 11 6 0 -0.894436 -1.581160 0.257370 12 6 0 -1.432239 0.809480 1.004712 13 6 0 -3.057710 -0.467871 -0.480330 14 6 0 -0.816473 -2.551467 -0.935764 15 6 0 0.477238 -1.408288 0.870462 16 6 0 -3.986465 -0.899732 0.471610 17 6 0 -3.548646 -0.270446 -1.777058 18 6 0 2.662382 -0.996688 1.066522 19 6 0 -5.327288 -1.127111 0.195717 20 6 0 -4.886922 -0.485077 -2.106417 21 6 0 -3.094686 2.706112 1.362941 22 6 0 2.421632 -1.379287 2.364917 23 6 0 -5.754504 -0.909979 -1.108746 24 6 0 3.956495 -0.572111 0.501938 25 6 0 -2.618360 3.803197 -0.360746 26 6 0 5.141210 -0.601620 1.260327 27 6 0 4.020739 -0.122734 -0.829255 28 6 0 6.349479 -0.193848 0.713206 29 6 0 5.224568 0.286955 -1.387291 30 6 0 6.400549 0.255131 -0.618697 31 6 0 7.645246 0.676352 -1.187531 32 1 0 -1.536837 -2.021098 1.024843 33 1 0 -0.372163 1.022280 1.156668 34 1 0 -1.858025 0.424819 1.930458 35 1 0 -0.164092 -2.148533 -1.711281 36 1 0 -1.808305 -2.720570 -1.361899 37 1 0 -0.415540 -3.514101 -0.607320 38 1 0 -1.063162 1.220987 -1.357149 39 1 0 -2.850962 0.053153 -2.539706 40 1 0 -6.007480 -1.459900 0.969960 41 1 0 -5.254767 -0.328861 -3.113862 42 1 0 -3.515334 2.339358 2.288457 43 1 0 3.110586 -1.440107 3.194190 44 1 0 -2.621740 4.570516 -1.122353 45 1 0 5.125888 -0.950351 2.287130 46 1 0 3.111285 -0.098636 -1.417207 47 1 0 7.255672 -0.222272 1.308161 48 1 0 5.261008 0.632629 -2.414617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461952 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670476 4.289407 6.325105 0.000000 5 N 5.155841 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341818 8.758642 3.148670 4.811336 7 N 6.018283 4.794834 6.616813 2.802783 1.362572 8 N 7.243388 5.042359 6.479308 4.818101 2.198728 9 N 9.386002 12.874993 15.857353 9.576403 11.072199 10 C 3.912609 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395093 2.405733 3.868277 12 C 3.743447 2.977181 6.413306 2.421054 1.458037 13 C 5.063443 2.381633 4.152530 2.433030 2.949911 14 C 3.921545 4.109287 6.414836 2.836325 5.065460 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307831 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275895 10.025279 4.437765 5.682284 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043232 3.873627 6.163559 4.230801 1.347638 22 C 1.724666 6.033377 10.200059 5.191932 5.930259 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653795 11.186613 5.226192 6.618748 25 C 7.161399 5.440124 6.709647 4.051578 2.100627 26 C 4.725931 8.745122 12.492621 6.597138 7.747067 27 C 4.998996 8.083591 11.133278 4.939250 6.688024 28 C 6.103597 10.021183 13.600218 7.517292 8.756973 29 C 6.319292 9.447562 12.357810 6.107447 7.831992 30 C 6.796327 10.344671 13.546349 7.313326 8.801718 31 C 8.224167 11.736635 14.809111 8.537932 10.034412 32 H 2.779188 2.344667 6.093934 3.315639 4.137564 33 H 3.344884 3.897640 7.469498 2.610948 2.077584 34 H 3.487525 2.315032 6.364463 3.367663 2.063690 35 H 4.397715 4.968681 6.971111 2.550514 5.230602 36 H 4.790286 3.922225 5.482395 3.124018 5.219258 37 H 3.804452 4.613880 7.099638 3.865379 5.975117 38 H 5.275189 4.630789 6.431849 0.978284 2.459594 39 H 6.524485 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577985 2.616897 5.859721 5.259816 41 H 8.404968 5.207600 2.604084 4.775116 5.492334 42 H 5.949254 3.499203 6.176040 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239669 6.764386 44 H 8.094932 6.444164 7.219882 4.649402 3.142203 45 H 4.455564 8.718769 12.727094 7.095819 7.998516 46 H 4.930761 7.468950 10.215315 4.011637 6.036921 47 H 6.801284 10.876507 14.591082 8.555687 9.661090 48 H 7.141970 9.924458 12.478938 6.256376 8.131154 6 7 8 9 10 6 N 0.000000 7 N 5.096830 0.000000 8 N 6.967559 2.262925 0.000000 9 N 7.635172 10.665166 12.640189 0.000000 10 C 3.245649 3.008962 4.534305 10.411759 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582171 2.447629 3.625978 10.435146 1.555464 13 C 4.696327 3.474428 4.466117 11.866998 1.542537 14 C 3.052186 5.431584 7.083462 10.149657 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541455 4.365621 4.754380 12.963488 2.585114 17 C 5.535153 3.762375 4.791740 12.274824 2.560604 18 C 1.384802 6.017535 7.778783 6.883409 4.472600 19 C 6.877094 5.295877 5.318002 14.268386 3.879525 20 C 6.872730 4.796068 5.347964 13.635438 3.858439 21 C 6.061144 2.209475 1.327229 12.248906 3.631556 22 C 2.320896 6.534285 8.002417 7.794420 4.859182 23 C 7.428452 5.449873 5.572520 14.550662 4.346590 24 C 2.463431 6.710965 8.602268 5.409236 5.576853 25 C 6.406557 1.327129 1.358841 11.685842 4.164370 26 C 3.757345 7.888681 9.665724 4.843276 6.869441 27 C 2.841774 6.503678 8.577291 4.845255 5.633413 28 C 4.894605 8.736331 10.578002 3.518501 7.967448 29 C 4.229946 7.503904 9.589717 3.519977 6.925618 30 C 5.091316 8.570617 10.549659 2.596133 7.999333 31 C 6.489158 9.695790 11.677556 1.164258 9.317565 32 H 3.335231 5.007831 6.146966 10.969037 2.149900 33 H 2.952241 2.746676 4.171377 9.455677 2.166981 34 H 4.068710 3.318942 3.932086 11.124110 2.198823 35 H 2.831677 5.336407 7.226793 9.373338 2.850324 36 H 4.089412 5.567806 7.052240 11.117656 2.786629 37 H 3.283025 6.432714 8.040158 10.195920 3.518752 38 H 3.798763 1.948932 4.087073 9.727237 1.947641 39 H 5.316844 3.602828 5.014782 11.583288 2.723637 40 H 7.603621 6.129836 5.873482 15.101983 4.740655 41 H 7.618914 5.369916 5.932649 14.054021 4.728495 42 H 6.414587 3.239055 2.154112 12.861926 4.036540 43 H 3.363978 7.402125 8.754219 7.763758 5.881603 44 H 7.111360 2.106056 2.153894 11.836971 5.001372 45 H 4.120200 8.306351 9.926012 5.643297 7.164060 46 H 2.461340 5.765539 7.925247 5.662558 4.851799 47 H 5.860464 9.683520 11.446727 3.500390 8.946404 48 H 4.857451 7.633398 9.780835 3.503115 7.247532 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475711 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636074 6.240937 4.770097 2.452530 23 C 5.092840 5.109327 2.804115 5.206588 6.557453 24 C 4.960798 5.585699 7.083417 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630174 6.185319 26 C 6.196325 6.728059 8.382725 6.642192 4.749247 27 C 5.240868 5.828158 7.095443 5.413752 4.134983 28 C 7.389636 7.851547 9.486561 7.721939 5.998567 29 C 6.605828 7.092799 8.365911 6.689895 5.523444 30 C 7.573392 8.018437 9.486862 7.750028 6.330100 31 C 8.950433 9.339400 10.787152 9.059961 7.743474 32 H 1.093270 2.832581 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211254 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803923 3.774674 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636475 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521931 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022896 45 H 6.384524 6.910184 8.652336 6.947106 4.881250 46 H 4.587797 5.228191 6.250646 4.655690 3.726503 47 H 8.329165 8.754222 10.470190 8.695969 6.895316 48 H 7.066107 7.518155 8.611251 7.018636 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851453 4.586995 5.043039 22 C 6.699126 7.350490 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220473 25 C 4.968105 4.412022 7.277515 5.652953 5.155874 26 C 9.166537 9.211351 2.517584 10.535606 10.578846 27 C 8.149312 7.629924 2.490562 9.457534 9.006046 28 C 10.362836 10.206869 3.789996 11.725428 11.588434 29 C 9.471371 8.799540 3.772762 10.763232 10.166386 30 C 10.507737 10.030181 4.287297 11.837062 11.409129 31 C 11.854682 11.249319 5.719157 13.170136 12.619370 32 H 2.750309 3.868178 4.322567 3.981731 4.836033 33 H 4.150496 4.513085 3.645932 5.486034 5.770867 34 H 2.900505 4.133675 4.816757 4.177750 5.128205 35 H 4.575484 3.871272 4.126971 5.598083 5.022783 36 H 3.379583 3.033851 5.371782 4.165155 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126465 4.436118 5.401259 43 H 7.620537 8.392067 2.219117 8.960275 9.642026 44 H 5.858908 4.972194 7.981658 6.443621 5.626585 45 H 9.291591 9.603512 2.749709 10.661808 10.944227 46 H 7.388332 6.671859 2.678978 8.652676 8.037143 47 H 11.293556 11.236289 4.664379 12.664405 12.616299 48 H 9.807864 8.878741 4.639598 11.046382 10.213949 21 22 23 24 25 21 C 0.000000 22 C 6.937161 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823504 2.545197 9.849465 0.000000 25 C 2.097995 7.725859 5.710423 7.944574 0.000000 26 C 8.875900 3.036608 11.154559 1.406974 9.068695 27 C 7.964757 3.786661 9.810874 1.406464 7.727229 28 C 9.900716 4.422827 12.261271 2.431890 9.876836 29 C 9.089888 4.971104 11.047636 2.432116 8.656169 30 C 10.004683 5.234984 12.220596 2.813104 9.695156 31 C 11.223678 6.643168 13.493552 4.244979 10.761150 32 H 4.988759 4.228143 4.855461 5.705233 6.083745 33 H 3.207798 3.877200 6.151043 4.659188 3.883484 34 H 2.656256 4.664657 5.118691 6.069859 4.152248 35 H 6.450333 4.888056 5.757584 4.935856 6.578029 36 H 6.207125 5.794874 4.349116 6.428272 6.649664 37 H 7.053425 4.630461 5.961327 5.385207 7.645657 38 H 3.705614 5.723547 5.158625 5.645207 3.174787 39 H 4.725278 7.342170 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014390 6.399774 41 H 5.823983 9.489337 2.146608 9.898511 5.621760 42 H 1.080756 7.005836 5.207020 8.215627 3.156844 43 H 7.684400 1.079839 9.868441 2.952490 8.541115 44 H 3.142669 8.543816 6.312703 8.506356 1.081126 45 H 9.044428 2.739168 11.398094 2.167362 9.464716 46 H 7.355944 4.052179 8.908179 2.149809 7.012079 47 H 10.756781 5.081669 13.250625 3.414228 10.792876 48 H 9.401431 5.912175 11.199395 3.414594 8.738154 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831302 6.158580 8.101231 7.540696 8.419296 33 H 5.748485 4.955051 6.845151 6.191593 7.043441 34 H 7.105769 6.517338 8.320312 7.822377 8.644712 35 H 6.274522 4.732297 7.219802 5.922350 7.075722 36 H 7.724104 6.403922 8.788619 7.648997 8.763129 37 H 6.545848 5.588488 7.650710 6.845963 7.788858 38 H 6.976196 5.284913 7.825304 6.356797 7.562088 39 H 8.873770 7.083562 9.761689 8.160693 9.451007 40 H 11.185448 10.275717 12.424300 11.608920 12.626335 41 H 11.282033 9.554943 12.219788 10.638456 11.933704 42 H 9.200118 8.519062 10.305974 9.700998 10.541361 43 H 2.926828 4.330353 4.266013 5.333069 5.313737 44 H 9.627644 8.138490 10.322364 8.943356 10.013886 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360250 3.261287 0.000000 34 H 10.004863 2.627891 1.778622 0.000000 35 H 8.321060 3.063828 4.280476 4.770096 0.000000 36 H 10.046846 2.501897 4.734407 4.553631 1.775594 37 H 9.103451 2.479984 4.867472 4.902670 1.773903 38 H 8.727071 4.050847 2.614621 3.474773 3.505339 39 H 10.601280 4.328446 4.554869 4.594173 3.571132 40 H 13.986252 4.506062 6.160590 4.657542 6.465945 41 H 13.081725 5.815113 6.625921 6.127891 5.585107 42 H 11.807058 4.952246 3.590984 2.557400 6.882579 43 H 6.651467 5.161605 4.726985 5.455463 5.940457 44 H 10.980881 7.016896 4.779593 5.204778 7.178613 45 H 4.589836 6.865259 5.949604 7.126946 6.738458 46 H 4.605448 5.591468 4.473891 6.014559 3.875132 47 H 2.681002 8.979102 7.730183 9.157809 8.238957 48 H 2.681835 8.067394 6.681207 8.342871 6.136876 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837636 0.000000 39 H 3.188715 4.731881 2.441005 0.000000 40 H 4.965875 6.162576 6.086778 4.956883 0.000000 41 H 4.546179 6.312419 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383241 4.731129 43 H 6.825908 5.584487 6.724306 8.405204 9.385452 44 H 7.340231 8.396047 3.701843 4.740042 7.225436 45 H 8.033189 6.757077 7.503321 9.377394 11.222587 46 H 5.574941 4.975924 4.378473 6.068891 9.523837 47 H 9.773761 8.564620 8.853806 10.817855 13.325063 48 H 7.894767 7.258436 6.438908 8.133603 11.950433 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681636 0.000000 44 H 5.907862 4.172553 9.360539 0.000000 45 H 11.718147 9.246238 2.263639 10.105953 0.000000 46 H 8.539465 7.974199 4.802555 7.399695 4.301879 47 H 13.269391 11.114743 4.714018 11.244620 2.454478 48 H 10.582766 10.102278 6.354469 8.905875 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2285628489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3588 804. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3164 597. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.14D-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 0.000000524 -0.000002222 -0.000001607 2 9 0.000000330 -0.000002017 -0.000000493 3 9 -0.000000039 0.000000394 -0.000000078 4 8 -0.000000194 0.000001040 0.000000407 5 7 -0.000000118 -0.000000955 0.000002164 6 7 0.000000214 -0.000000031 -0.000001021 7 7 -0.000000443 0.000000149 0.000002840 8 7 -0.000000390 -0.000001002 0.000003851 9 7 -0.000000313 0.000002531 -0.000000051 10 6 0.000000007 -0.000000054 0.000000106 11 6 0.000000209 -0.000000350 -0.000001234 12 6 -0.000000000 -0.000001059 0.000000976 13 6 0.000000000 0.000000046 0.000000040 14 6 0.000000188 0.000000728 -0.000002107 15 6 0.000000199 -0.000000756 -0.000001218 16 6 0.000000140 -0.000000929 -0.000000218 17 6 -0.000000214 0.000001156 0.000000233 18 6 0.000000318 -0.000000640 -0.000001081 19 6 0.000000136 -0.000000831 -0.000000311 20 6 -0.000000221 0.000001279 0.000000242 21 6 -0.000000134 -0.000001638 0.000002852 22 6 0.000000437 -0.000001823 -0.000001510 23 6 -0.000000007 0.000000285 -0.000000028 24 6 0.000000098 0.000000018 -0.000000921 25 6 -0.000000532 0.000000003 0.000003823 26 6 0.000000157 -0.000000523 -0.000001102 27 6 -0.000000106 0.000001206 -0.000000443 28 6 0.000000087 0.000000085 -0.000000768 29 6 -0.000000305 0.000001869 -0.000000317 30 6 -0.000000126 0.000001319 -0.000000449 31 6 -0.000000164 0.000002008 -0.000000263 32 1 0.000000364 -0.000001121 -0.000001545 33 1 0.000000002 -0.000001097 0.000001047 34 1 0.000000171 -0.000001973 0.000000687 35 1 0.000000051 0.000001508 -0.000001831 36 1 0.000000153 0.000000991 -0.000002141 37 1 0.000000346 0.000000481 -0.000003019 38 1 -0.000000320 0.000001076 0.000001308 39 1 -0.000000313 0.000001923 0.000000471 40 1 0.000000291 -0.000001610 -0.000000504 41 1 -0.000000342 0.000002143 0.000000423 42 1 -0.000000038 -0.000002501 0.000002639 43 1 0.000000539 -0.000002491 -0.000001602 44 1 -0.000000704 0.000000670 0.000004510 45 1 0.000000389 -0.000001443 -0.000001394 46 1 -0.000000152 0.000001651 -0.000000380 47 1 0.000000192 -0.000000305 -0.000000990 48 1 -0.000000368 0.000002811 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004510 RMS 0.000001237 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 0.000000019 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 DE= -2.05D-11 DEPred=-1.53D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00088 0.00240 0.00322 0.00458 0.00500 Eigenvalues --- 0.00739 0.00962 0.01301 0.01400 0.01472 Eigenvalues --- 0.01746 0.01782 0.01874 0.02002 0.02018 Eigenvalues --- 0.02081 0.02089 0.02112 0.02119 0.02130 Eigenvalues --- 0.02138 0.02147 0.02162 0.02181 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02258 0.02392 Eigenvalues --- 0.02445 0.02508 0.02897 0.03779 0.04280 Eigenvalues --- 0.04756 0.04906 0.05392 0.05511 0.05517 Eigenvalues --- 0.05620 0.05844 0.05874 0.06515 0.07212 Eigenvalues --- 0.08027 0.08254 0.08282 0.09413 0.12503 Eigenvalues --- 0.14198 0.15333 0.15363 0.15983 0.15991 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16019 Eigenvalues --- 0.16029 0.16080 0.16123 0.16212 0.17181 Eigenvalues --- 0.18120 0.18922 0.19783 0.20269 0.21971 Eigenvalues --- 0.22353 0.22714 0.23003 0.23922 0.23952 Eigenvalues --- 0.24063 0.24378 0.24878 0.24952 0.25012 Eigenvalues --- 0.25230 0.25423 0.25765 0.26036 0.26364 Eigenvalues --- 0.26773 0.27722 0.28524 0.29314 0.30670 Eigenvalues --- 0.31256 0.31672 0.32790 0.34271 0.34421 Eigenvalues --- 0.34547 0.34660 0.34723 0.34835 0.35129 Eigenvalues --- 0.35225 0.35437 0.35491 0.35503 0.35534 Eigenvalues --- 0.35621 0.35674 0.35733 0.35934 0.36082 Eigenvalues --- 0.36143 0.40806 0.41043 0.41474 0.41743 Eigenvalues --- 0.41965 0.42753 0.43954 0.44327 0.45025 Eigenvalues --- 0.45629 0.46139 0.46452 0.46873 0.47164 Eigenvalues --- 0.47176 0.48084 0.48589 0.49414 0.50638 Eigenvalues --- 0.51285 0.52957 0.53680 0.54970 0.59430 Eigenvalues --- 0.62095 0.63300 1.25532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.62425164D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.80850288D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 -0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 0.00000 0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 -0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 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A40 2.04043 -0.00000 0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 -0.00000 0.00000 0.00000 0.00000 2.16160 A42 2.13325 -0.00000 0.00000 0.00000 0.00000 2.13325 A43 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A45 1.99830 -0.00000 0.00000 0.00000 0.00000 1.99830 A46 2.07621 -0.00000 0.00000 0.00000 0.00000 2.07621 A47 2.20867 0.00000 0.00000 -0.00000 -0.00000 2.20867 A48 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 A49 2.11190 -0.00000 0.00000 0.00000 0.00000 2.11190 A50 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A52 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A53 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A55 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A56 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 A57 1.92725 0.00000 0.00000 -0.00000 -0.00000 1.92725 A58 2.10459 -0.00000 0.00000 0.00000 0.00000 2.10459 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25133 A60 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A61 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A64 2.08811 -0.00000 0.00000 0.00000 0.00000 2.08811 A65 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A66 2.00372 -0.00000 0.00000 0.00000 0.00000 2.00372 A67 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12304 A68 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A71 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A72 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A75 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A76 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A77 2.09160 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-0.00784 D29 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D30 -0.91889 0.00000 0.00000 -0.00000 -0.00000 -0.91889 D31 1.25551 -0.00000 0.00000 -0.00000 -0.00000 1.25551 D32 -2.98037 0.00000 0.00000 -0.00000 -0.00000 -2.98037 D33 -2.98659 0.00000 0.00000 -0.00000 -0.00000 -2.98659 D34 -0.81219 -0.00000 0.00000 -0.00000 -0.00000 -0.81219 D35 1.23511 0.00000 0.00000 -0.00000 -0.00000 1.23511 D36 1.17542 0.00000 0.00000 -0.00000 -0.00000 1.17542 D37 -2.93337 -0.00000 0.00000 -0.00000 -0.00000 -2.93337 D38 -0.88606 0.00000 0.00000 -0.00000 -0.00000 -0.88606 D39 1.15145 -0.00000 0.00000 -0.00000 -0.00000 1.15145 D40 -0.93476 0.00000 0.00000 -0.00000 -0.00000 -0.93476 D41 -3.03480 -0.00000 0.00000 0.00000 0.00000 -3.03480 D42 -3.08492 -0.00000 0.00000 -0.00000 -0.00000 -3.08492 D43 1.11206 -0.00000 0.00000 -0.00000 -0.00000 1.11206 D44 -0.98799 -0.00000 0.00000 0.00000 0.00000 -0.98799 D45 -0.97518 -0.00000 0.00000 -0.00000 -0.00000 -0.97518 D46 -3.06138 0.00000 0.00000 -0.00000 -0.00000 -3.06138 D47 1.12176 -0.00000 0.00000 0.00000 0.00000 1.12176 D48 -3.09849 -0.00000 0.00000 0.00000 0.00000 -3.09849 D49 0.04856 0.00000 0.00000 0.00000 0.00000 0.04856 D50 1.12792 0.00000 0.00000 0.00000 0.00000 1.12793 D51 -2.00821 0.00000 0.00000 0.00000 0.00000 -2.00821 D52 -0.98776 -0.00000 0.00000 0.00000 0.00000 -0.98776 D53 2.15930 -0.00000 0.00000 0.00000 0.00000 2.15930 D54 1.12767 0.00000 0.00000 -0.00000 -0.00000 1.12767 D55 -0.97696 0.00000 0.00000 -0.00000 -0.00000 -0.97696 D56 -3.06423 0.00000 0.00000 -0.00000 -0.00000 -3.06423 D57 -1.08048 -0.00000 0.00000 -0.00000 -0.00000 -1.08048 D58 3.09807 -0.00000 0.00000 -0.00000 -0.00000 3.09807 D59 1.01080 -0.00000 0.00000 -0.00000 -0.00000 1.01080 D60 -3.12103 0.00000 0.00000 -0.00000 -0.00000 -3.12103 D61 1.05753 0.00000 0.00000 -0.00000 -0.00000 1.05752 D62 -1.02974 0.00000 0.00000 -0.00000 -0.00000 -1.02974 D63 1.96421 0.00000 0.00000 0.00000 0.00000 1.96421 D64 -1.21632 0.00000 0.00000 0.00000 0.00000 -1.21632 D65 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-0.00000 -0.00000 3.13274 D84 -0.00770 -0.00000 0.00000 -0.00000 -0.00000 -0.00770 D85 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D86 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13793 D87 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D89 -3.07029 0.00000 0.00000 0.00005 0.00005 -3.07024 D90 0.07203 0.00000 0.00000 0.00005 0.00005 0.07208 D91 0.07440 0.00000 0.00000 0.00005 0.00005 0.07445 D92 -3.06646 0.00000 0.00000 0.00005 0.00005 -3.06641 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00177 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D97 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D98 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D99 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D100 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D101 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D102 0.00917 0.00000 0.00000 0.00001 0.00001 0.00918 D103 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D104 -3.13314 0.00000 0.00000 0.00001 0.00001 -3.13313 D105 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D106 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D108 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D113 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D114 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.488737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788624 2.573326 2 9 0 -3.574816 -1.117920 1.751759 3 9 0 -7.052546 -1.122867 -1.405410 4 8 0 -0.882030 0.262061 -1.288565 5 7 0 -2.111503 2.063637 0.702095 6 7 0 1.548882 -1.025123 0.243734 7 7 0 -1.791314 2.766979 -0.420131 8 7 0 -3.438898 3.816356 0.722282 9 7 0 8.657587 1.019053 -1.649284 10 6 0 -1.570866 -0.221841 -0.151414 11 6 0 -0.894436 -1.581159 0.257377 12 6 0 -1.432240 0.809484 1.004708 13 6 0 -3.057710 -0.467874 -0.480328 14 6 0 -0.816473 -2.551472 -0.935753 15 6 0 0.477238 -1.408285 0.870468 16 6 0 -3.986465 -0.899730 0.471613 17 6 0 -3.548645 -0.270456 -1.777059 18 6 0 2.662382 -0.996687 1.066525 19 6 0 -5.327288 -1.127111 0.195720 20 6 0 -4.886920 -0.485089 -2.106417 21 6 0 -3.094686 2.706118 1.362927 22 6 0 2.421633 -1.379281 2.364922 23 6 0 -5.754503 -0.909985 -1.108745 24 6 0 3.956495 -0.572111 0.501940 25 6 0 -2.618359 3.803195 -0.360765 26 6 0 5.141220 -0.601670 1.260311 27 6 0 4.020728 -0.122684 -0.829237 28 6 0 6.349488 -0.193897 0.713191 29 6 0 5.224556 0.287008 -1.387272 30 6 0 6.400547 0.255135 -0.618696 31 6 0 7.645243 0.676359 -1.187529 32 1 0 -1.536838 -2.021094 1.024852 33 1 0 -0.372163 1.022285 1.156664 34 1 0 -1.858026 0.424828 1.930456 35 1 0 -0.164092 -2.148541 -1.711271 36 1 0 -1.808306 -2.720577 -1.361886 37 1 0 -0.415540 -3.514104 -0.607304 38 1 0 -1.063162 1.220980 -1.357155 39 1 0 -2.850960 0.053139 -2.539707 40 1 0 -6.007480 -1.459896 0.969964 41 1 0 -5.254764 -0.328878 -3.113863 42 1 0 -3.515336 2.339368 2.288444 43 1 0 3.110588 -1.440094 3.194195 44 1 0 -2.621737 4.570510 -1.122375 45 1 0 5.125906 -0.950446 2.287100 46 1 0 3.111267 -0.098549 -1.417176 47 1 0 7.255689 -0.222359 1.308131 48 1 0 5.260989 0.632722 -2.414586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791924 4.697057 0.000000 4 O 4.670476 4.289407 6.325104 0.000000 5 N 5.155843 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341819 8.758641 3.148669 4.811336 7 N 6.018284 4.794834 6.616815 2.802782 1.362571 8 N 7.243391 5.042359 6.479309 4.818100 2.198729 9 N 9.386001 12.874992 15.857350 9.576400 11.072192 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743449 2.977181 6.413306 2.421054 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921544 4.109288 6.414834 2.836325 5.065459 15 C 1.767462 4.156937 7.871387 3.049440 4.334071 16 C 5.265858 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275897 10.025279 4.437764 5.682286 19 C 6.567854 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699647 21 C 6.043235 3.873627 6.163560 4.230800 1.347638 22 C 1.724666 6.033380 10.200060 5.191932 5.930262 23 C 7.533843 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653796 11.186612 5.226191 6.618749 25 C 7.161401 5.440124 6.709649 4.051577 2.100627 26 C 4.725931 8.745131 12.492624 6.597146 7.747094 27 C 4.998995 8.083584 11.133272 4.939236 6.687992 28 C 6.103596 10.021190 13.600220 7.517298 8.756995 29 C 6.319291 9.447555 12.357804 6.107435 7.831963 30 C 6.796327 10.344671 13.546348 7.313324 8.801714 31 C 8.224166 11.736634 14.809108 8.537929 10.034407 32 H 2.779189 2.344669 6.093933 3.315639 4.137564 33 H 3.344886 3.897641 7.469499 2.610947 2.077584 34 H 3.487528 2.315032 6.364464 3.367663 2.063690 35 H 4.397715 4.968681 6.971109 2.550513 5.230601 36 H 4.790285 3.922226 5.482393 3.124018 5.219258 37 H 3.804451 4.613881 7.099637 3.865379 5.975116 38 H 5.275190 4.630789 6.431848 0.978284 2.459593 39 H 6.524485 4.506887 4.508098 2.342155 3.885637 40 H 6.961870 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492336 42 H 5.949258 3.499202 6.176041 4.903519 2.136183 43 H 2.456763 6.846827 11.160031 6.239669 6.764387 44 H 8.094934 6.444164 7.219884 4.649401 3.142203 45 H 4.455564 8.718784 12.727099 7.095833 7.998564 46 H 4.930760 7.468934 10.215305 4.011608 6.036861 47 H 6.801284 10.876519 14.591087 8.555698 9.661126 48 H 7.141969 9.924446 12.478929 6.256356 8.131104 6 7 8 9 10 6 N 0.000000 7 N 5.096829 0.000000 8 N 6.967559 2.262925 0.000000 9 N 7.635172 10.665158 12.640180 0.000000 10 C 3.245649 3.008961 4.534304 10.411757 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572392 12 C 3.582171 2.447629 3.625978 10.435142 1.555464 13 C 4.696327 3.474429 4.466117 11.866996 1.542537 14 C 3.052185 5.431584 7.083461 10.149659 2.571280 15 C 1.299242 4.923901 6.531076 8.897147 2.578105 16 C 5.541455 4.365621 4.754380 12.963486 2.585114 17 C 5.535152 3.762376 4.791741 12.274822 2.560604 18 C 1.384802 6.017536 7.778785 6.883408 4.472600 19 C 6.877094 5.295877 5.318002 14.268384 3.879526 20 C 6.872729 4.796070 5.347966 13.635435 3.858439 21 C 6.061145 2.209475 1.327229 12.248898 3.631555 22 C 2.320896 6.534287 8.002420 7.794419 4.859183 23 C 7.428452 5.449874 5.572521 14.550660 4.346590 24 C 2.463430 6.710965 8.602269 5.409236 5.576852 25 C 6.406557 1.327129 1.358841 11.685832 4.164370 26 C 3.757344 7.888708 9.665757 4.843276 6.869450 27 C 2.841775 6.503642 8.577253 4.845255 5.633401 28 C 4.894604 8.736353 10.578029 3.518502 7.967455 29 C 4.229947 7.503870 9.589680 3.519977 6.925608 30 C 5.091316 8.570612 10.549654 2.596134 7.999331 31 C 6.489158 9.695783 11.677549 1.164258 9.317563 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952242 2.746676 4.171377 9.455672 2.166980 34 H 4.068711 3.318942 3.932086 11.124107 2.198823 35 H 2.831677 5.336406 7.226793 9.373340 2.850323 36 H 4.089412 5.567806 7.052239 11.117658 2.786630 37 H 3.283024 6.432713 8.040158 10.195924 3.518752 38 H 3.798762 1.948931 4.087072 9.727233 1.947641 39 H 5.316842 3.602829 5.014783 11.583285 2.723637 40 H 7.603621 6.129836 5.873483 15.101981 4.740655 41 H 7.618912 5.369917 5.932651 14.054018 4.728495 42 H 6.414588 3.239055 2.154112 12.861919 4.036540 43 H 3.363978 7.402125 8.754221 7.763755 5.881603 44 H 7.111359 2.106056 2.153894 11.836960 5.001372 45 H 4.120196 8.306400 9.926073 5.643298 7.164075 46 H 2.461344 5.765471 7.925176 5.662558 4.851776 47 H 5.860462 9.683558 11.446774 3.500390 8.946416 48 H 4.857453 7.633340 9.780772 3.503115 7.247515 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929612 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510251 17 C 3.591893 3.658370 1.400535 3.657266 4.950938 18 C 3.694223 4.475712 5.949105 4.304521 2.232197 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767476 4.825955 2.447544 4.712636 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470783 22 C 3.934312 4.636077 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804116 5.206587 6.557453 24 C 4.960798 5.585700 7.083416 5.363399 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728080 8.382731 6.642178 4.749245 27 C 5.240870 5.828134 7.095434 5.413767 4.134983 28 C 7.389635 7.851563 9.486566 7.721928 5.998566 29 C 6.605830 7.092777 8.365903 6.689908 5.523445 30 C 7.573392 8.018435 9.486860 7.750029 6.330100 31 C 8.950433 9.339396 10.787150 9.059963 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590571 34 H 2.784184 1.089157 2.836907 4.261261 3.152354 35 H 2.175063 4.211254 3.565514 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774674 39 H 3.784521 3.892006 2.134301 3.673664 4.984171 40 H 5.163885 5.107262 3.433453 5.636475 6.485687 41 H 5.652074 5.733254 3.432473 5.420565 7.063701 42 H 5.134674 2.885795 3.969399 6.449777 5.656519 43 H 4.968401 5.521932 7.245360 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022895 45 H 6.384519 6.910221 8.652347 6.947080 4.881247 46 H 4.587801 5.228145 6.250629 4.655722 3.726505 47 H 8.329163 8.754249 10.470199 8.695952 6.895315 48 H 7.066110 7.518120 8.611237 7.018659 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676113 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204953 2.430216 0.000000 21 C 3.819928 4.350354 6.851456 4.586995 5.043040 22 C 6.699128 7.350490 1.374835 8.050764 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949772 7.849328 1.474364 9.305397 9.220471 25 C 4.968106 4.412024 7.277517 5.652954 5.155876 26 C 9.166543 9.211355 2.517584 10.535611 10.578849 27 C 8.149304 7.629915 2.490562 9.457527 9.006038 28 C 10.362842 10.206872 3.789996 11.725432 11.588436 29 C 9.471363 8.799532 3.772762 10.763225 10.166379 30 C 10.507736 10.030178 4.287296 11.837060 11.409127 31 C 11.854680 11.249317 5.719156 13.170135 12.619367 32 H 2.750310 3.868178 4.322568 3.981731 4.836032 33 H 4.150496 4.513086 3.645934 5.486035 5.770867 34 H 2.900505 4.133676 4.816759 4.177751 5.128206 35 H 4.575483 3.871270 4.126969 5.598082 5.022780 36 H 3.379583 3.033849 5.371780 4.165154 3.876803 37 H 4.555274 4.658962 4.314244 5.519769 5.604955 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671131 3.873984 2.150015 40 H 2.155607 3.873857 8.682765 1.082987 3.416141 41 H 3.845789 2.168249 8.977908 3.405257 1.083817 42 H 3.743607 4.831211 7.126468 4.436118 5.401260 43 H 7.620539 8.392067 2.219116 8.960277 9.642026 44 H 5.858908 4.972195 7.981659 6.443622 5.626586 45 H 9.291602 9.603520 2.749707 10.661817 10.944233 46 H 7.388317 6.671843 2.678978 8.652664 8.037131 47 H 11.293566 11.236296 4.664378 12.664413 12.616304 48 H 9.807852 8.878728 4.639598 11.046371 10.213938 21 22 23 24 25 21 C 0.000000 22 C 6.937165 0.000000 23 C 5.124451 8.895831 0.000000 24 C 7.823505 2.545196 9.849464 0.000000 25 C 2.097994 7.725862 5.710425 7.944574 0.000000 26 C 8.875930 3.036609 11.154563 1.406973 9.068726 27 C 7.964723 3.786659 9.810867 1.406464 7.727190 28 C 9.900741 4.422827 12.261274 2.431890 9.876862 29 C 9.089856 4.971102 11.047630 2.432116 8.656131 30 C 10.004679 5.234983 12.220594 2.813104 9.695150 31 C 11.223673 6.643167 13.493550 4.244979 10.761141 32 H 4.988759 4.228144 4.855461 5.705233 6.083746 33 H 3.207798 3.877202 6.151043 4.659189 3.883484 34 H 2.656257 4.664660 5.118692 6.069860 4.152248 35 H 6.450332 4.888055 5.757582 4.935855 6.578028 36 H 6.207125 5.794873 4.349115 6.428272 6.649664 37 H 7.053425 4.630459 5.961326 5.385205 7.645657 38 H 3.705614 5.723548 5.158625 5.645207 3.174786 39 H 4.725278 7.342169 3.377251 7.482246 4.343364 40 H 5.098477 8.544142 2.165047 10.014390 6.399774 41 H 5.823984 9.489337 2.146608 9.898509 5.621762 42 H 1.080756 7.005840 5.207021 8.215629 3.156844 43 H 7.684402 1.079839 9.868442 2.952489 8.541115 44 H 3.142669 8.543818 6.312705 8.506356 1.081126 45 H 9.044484 2.739169 11.398101 2.167361 9.464773 46 H 7.355881 4.052177 8.908167 2.149809 7.012005 47 H 10.756823 5.081670 13.250631 3.414228 10.792920 48 H 9.401376 5.912173 11.199385 3.414594 8.738089 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831300 6.158583 8.101229 7.540698 8.419296 33 H 5.748509 4.955022 6.845170 6.191568 7.043438 34 H 7.105789 6.517317 8.320327 7.822358 8.644710 35 H 6.274507 4.732315 7.219791 5.922365 7.075724 36 H 7.724091 6.403936 8.788609 7.649010 8.763131 37 H 6.545826 5.588512 7.650692 6.845984 7.788860 38 H 6.976212 5.284890 7.825317 6.356776 7.562085 39 H 8.873774 7.083553 9.761691 8.160684 9.451004 40 H 11.185453 10.275710 12.424305 11.608914 12.626334 41 H 11.282035 9.554936 12.219789 10.638449 11.933701 42 H 9.200148 8.519031 10.305998 9.700968 10.541358 43 H 2.926829 4.330350 4.266013 5.333066 5.313734 44 H 9.627676 8.138448 10.322391 8.943315 10.013879 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360246 3.261287 0.000000 34 H 10.004860 2.627892 1.778622 0.000000 35 H 8.321062 3.063828 4.280476 4.770096 0.000000 36 H 10.046848 2.501897 4.734407 4.553632 1.775594 37 H 9.103454 2.479984 4.867473 4.902671 1.773903 38 H 8.727067 4.050847 2.614621 3.474773 3.505338 39 H 10.601277 4.328446 4.554870 4.594174 3.571129 40 H 13.986251 4.506063 6.160591 4.657543 6.465945 41 H 13.081722 5.815113 6.625922 6.127892 5.585104 42 H 11.807053 4.952247 3.590985 2.557400 6.882578 43 H 6.651465 5.161606 4.726986 5.455465 5.940456 44 H 10.980872 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865254 5.949648 7.126982 6.738433 46 H 4.605449 5.591472 4.473836 6.014519 3.875169 47 H 2.681002 8.979099 7.730214 9.157835 8.238939 48 H 2.681835 8.067398 6.681166 8.342840 6.136903 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731879 2.441005 0.000000 40 H 4.965875 6.162576 6.086778 4.956883 0.000000 41 H 4.546177 6.312416 4.801835 2.500773 4.303885 42 H 6.468532 7.228916 4.533690 5.383241 4.731129 43 H 6.825908 5.584486 6.724306 8.405203 9.385455 44 H 7.340231 8.396047 3.701842 4.740044 7.225437 45 H 8.033165 6.757036 7.503348 9.377401 11.222597 46 H 5.574969 4.975971 4.378426 6.068875 9.523826 47 H 9.773744 8.564592 8.853827 10.817861 13.325071 48 H 7.894790 7.258472 6.438873 8.133590 11.950423 41 42 43 44 45 41 H 0.000000 42 H 6.271370 0.000000 43 H 10.535916 7.681639 0.000000 44 H 5.907864 4.172553 9.360539 0.000000 45 H 11.718151 9.246293 2.263644 10.106011 0.000000 46 H 8.539454 7.974141 4.802551 7.399619 4.301879 47 H 13.269394 11.114784 4.714019 11.244666 2.454478 48 H 10.582756 10.102228 6.354464 8.905805 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286465878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2055 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2328 1836. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000002284 -0.000001605 2 9 0.000000343 -0.000002011 -0.000000493 3 9 -0.000000092 0.000000385 -0.000000089 4 8 -0.000000172 0.000000998 0.000000420 5 7 -0.000000381 -0.000000896 0.000002409 6 7 -0.000000047 -0.000000090 -0.000000882 7 7 -0.000000241 0.000000286 0.000002539 8 7 -0.000000246 -0.000001327 0.000003966 9 7 -0.000000518 0.000002461 0.000000044 10 6 -0.000000014 -0.000000162 0.000000061 11 6 0.000000202 -0.000000282 -0.000001179 12 6 0.000000096 -0.000001241 0.000000931 13 6 -0.000000040 0.000000072 -0.000000038 14 6 0.000000203 0.000000722 -0.000002124 15 6 0.000000517 -0.000000655 -0.000001389 16 6 0.000000210 -0.000000909 -0.000000207 17 6 -0.000000171 0.000001160 0.000000302 18 6 0.000000090 -0.000000652 -0.000001338 19 6 0.000000107 -0.000000841 -0.000000296 20 6 -0.000000206 0.000001289 0.000000229 21 6 -0.000000276 -0.000001424 0.000002905 22 6 0.000000439 -0.000001846 -0.000001310 23 6 0.000000020 0.000000293 -0.000000028 24 6 0.000000150 0.000000024 -0.000000878 25 6 -0.000000635 0.000000049 0.000003858 26 6 0.000000320 -0.000000494 -0.000001065 27 6 -0.000000114 0.000001251 -0.000000611 28 6 0.000000041 0.000000134 -0.000000862 29 6 -0.000000167 0.000001850 -0.000000259 30 6 -0.000000222 0.000001292 -0.000000415 31 6 0.000000064 0.000002080 -0.000000374 32 1 0.000000370 -0.000001114 -0.000001528 33 1 0.000000028 -0.000001072 0.000001049 34 1 0.000000132 -0.000001970 0.000000698 35 1 0.000000031 0.000001500 -0.000001802 36 1 0.000000160 0.000000987 -0.000002145 37 1 0.000000338 0.000000484 -0.000003027 38 1 -0.000000326 0.000001130 0.000001305 39 1 -0.000000317 0.000001922 0.000000483 40 1 0.000000287 -0.000001616 -0.000000495 41 1 -0.000000349 0.000002145 0.000000417 42 1 0.000000017 -0.000002477 0.000002545 43 1 0.000000600 -0.000002498 -0.000001522 44 1 -0.000000686 0.000000664 0.000004494 45 1 0.000000378 -0.000001430 -0.000001346 46 1 -0.000000178 0.000001615 -0.000000377 47 1 0.000000184 -0.000000284 -0.000000976 48 1 -0.000000374 0.000002782 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004494 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000048 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 84 DE= 1.46D-11 DEPred=-4.49D-12 R=-3.24D+00 Trust test=-3.24D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00085 0.00240 0.00334 0.00431 0.00500 Eigenvalues --- 0.00741 0.00961 0.01301 0.01403 0.01471 Eigenvalues --- 0.01746 0.01786 0.01875 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02113 0.02119 0.02130 Eigenvalues --- 0.02138 0.02147 0.02162 0.02182 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02258 0.02392 Eigenvalues --- 0.02445 0.02502 0.02898 0.03779 0.04312 Eigenvalues --- 0.04770 0.04914 0.05399 0.05510 0.05517 Eigenvalues --- 0.05620 0.05836 0.05871 0.06518 0.07213 Eigenvalues --- 0.08015 0.08255 0.08318 0.09413 0.12513 Eigenvalues --- 0.14197 0.15313 0.15356 0.15979 0.15992 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16019 Eigenvalues --- 0.16026 0.16080 0.16125 0.16210 0.17181 Eigenvalues --- 0.18127 0.18913 0.19770 0.20149 0.21973 Eigenvalues --- 0.22352 0.22713 0.23059 0.23905 0.23986 Eigenvalues --- 0.24065 0.24385 0.24858 0.24941 0.25006 Eigenvalues --- 0.25229 0.25425 0.25764 0.26030 0.26372 Eigenvalues --- 0.26789 0.27703 0.28541 0.29317 0.30698 Eigenvalues --- 0.31253 0.31684 0.32633 0.34269 0.34420 Eigenvalues --- 0.34546 0.34657 0.34726 0.34835 0.35122 Eigenvalues --- 0.35209 0.35437 0.35487 0.35513 0.35534 Eigenvalues --- 0.35622 0.35676 0.35733 0.35932 0.36091 Eigenvalues --- 0.36118 0.40852 0.41074 0.41497 0.41733 Eigenvalues --- 0.41979 0.42732 0.43942 0.44321 0.44998 Eigenvalues --- 0.45649 0.46144 0.46457 0.46840 0.47158 Eigenvalues --- 0.47175 0.48102 0.48753 0.49478 0.50900 Eigenvalues --- 0.51279 0.53016 0.53688 0.54963 0.59388 Eigenvalues --- 0.62068 0.63479 1.25726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.46701897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.31491 0.68509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 -0.00000 0.00000 -0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 -0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 -0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 -0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 -0.00000 -0.00000 0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 -0.00000 -0.00000 0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R31 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 0.00000 0.00000 -0.00000 0.00000 2.78614 R34 2.62616 0.00000 0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 0.00000 0.00000 -0.00000 0.00000 2.04655 R36 2.62433 0.00000 -0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 -0.00000 -0.00000 0.00000 -0.00000 2.04233 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 -0.00000 0.00000 2.65783 R42 2.04303 -0.00000 0.00000 -0.00000 0.00000 2.04303 R43 2.62225 -0.00000 -0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 0.00000 -0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 0.00000 -0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 -0.00000 0.00000 0.00000 2.04925 R49 2.65551 -0.00000 -0.00000 0.00000 -0.00000 2.65551 R50 2.04948 0.00000 -0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 -0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 0.00000 0.00000 0.00000 0.00000 1.87702 A3 2.10072 0.00000 -0.00000 0.00000 0.00000 2.10072 A4 1.90627 0.00000 0.00000 -0.00000 0.00000 1.90627 A5 2.27600 -0.00000 -0.00000 0.00000 -0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 -0.00000 -0.00000 0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 0.00000 0.00000 -0.00000 0.00000 1.87044 A10 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A11 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 -0.00000 -0.00000 -0.00000 -0.00000 1.91943 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A15 1.94452 0.00000 0.00000 -0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 0.00000 0.00000 1.97877 A17 1.85209 -0.00000 -0.00000 0.00000 0.00000 1.85209 A18 1.91794 0.00000 0.00000 -0.00000 0.00000 1.91794 A19 1.89665 -0.00000 -0.00000 0.00000 0.00000 1.89665 A20 1.86957 0.00000 -0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 -0.00000 -0.00000 -0.00000 1.88973 A23 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 0.00000 0.00000 0.00000 1.89568 A25 1.94201 -0.00000 -0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 -0.00000 -0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 0.00000 0.00000 2.10926 A29 2.02754 0.00000 0.00000 0.00000 0.00000 2.02754 A30 1.92673 -0.00000 -0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 -0.00000 0.00000 -0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 -0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A35 1.88996 -0.00000 -0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 -0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 -0.00000 0.00000 0.00000 0.00000 2.19722 A39 2.08116 -0.00000 -0.00000 0.00000 0.00000 2.08116 A40 2.04043 0.00000 0.00000 -0.00000 0.00000 2.04043 A41 2.16160 -0.00000 -0.00000 -0.00000 -0.00000 2.16160 A42 2.13325 -0.00000 -0.00000 -0.00000 -0.00000 2.13325 A43 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A45 1.99830 -0.00000 -0.00000 -0.00000 -0.00000 1.99830 A46 2.07621 0.00000 -0.00000 -0.00000 -0.00000 2.07621 A47 2.20867 -0.00000 0.00000 0.00000 0.00000 2.20867 A48 2.04661 -0.00000 -0.00000 -0.00000 -0.00000 2.04661 A49 2.11190 -0.00000 -0.00000 -0.00000 -0.00000 2.11190 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06786 -0.00000 -0.00000 -0.00000 -0.00000 2.06786 A52 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 -0.00000 -0.00000 0.00000 -0.00000 1.92977 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.155076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788633 2.573320 2 9 0 -3.574814 -1.117926 1.751757 3 9 0 -7.052548 -1.122859 -1.405409 4 8 0 -0.882031 0.262064 -1.288565 5 7 0 -2.111502 2.063635 0.702101 6 7 0 1.548882 -1.025124 0.243731 7 7 0 -1.791313 2.766980 -0.420123 8 7 0 -3.438896 3.816354 0.722294 9 7 0 8.657588 1.019050 -1.649284 10 6 0 -1.570867 -0.221841 -0.151415 11 6 0 -0.894436 -1.581160 0.257372 12 6 0 -1.432239 0.809481 1.004710 13 6 0 -3.057710 -0.467872 -0.480329 14 6 0 -0.816473 -2.551470 -0.935761 15 6 0 0.477238 -1.408288 0.870463 16 6 0 -3.986465 -0.899731 0.471612 17 6 0 -3.548646 -0.270449 -1.777058 18 6 0 2.662381 -0.996689 1.066523 19 6 0 -5.327288 -1.127110 0.195719 20 6 0 -4.886922 -0.485080 -2.106416 21 6 0 -3.094684 2.706114 1.362936 22 6 0 2.421632 -1.379287 2.364918 23 6 0 -5.754505 -0.909980 -1.108745 24 6 0 3.956494 -0.572111 0.501939 25 6 0 -2.618357 3.803196 -0.360754 26 6 0 5.141213 -0.601636 1.260322 27 6 0 4.020735 -0.122717 -0.829249 28 6 0 6.349481 -0.193863 0.713202 29 6 0 5.224563 0.286973 -1.387284 30 6 0 6.400548 0.255134 -0.618696 31 6 0 7.645244 0.676357 -1.187530 32 1 0 -1.536838 -2.021097 1.024845 33 1 0 -0.372162 1.022280 1.156666 34 1 0 -1.858025 0.424822 1.930457 35 1 0 -0.164092 -2.148537 -1.711278 36 1 0 -1.808306 -2.720573 -1.361895 37 1 0 -0.415541 -3.514104 -0.607315 38 1 0 -1.063161 1.220983 -1.357152 39 1 0 -2.850962 0.053148 -2.539706 40 1 0 -6.007480 -1.459897 0.969962 41 1 0 -5.254767 -0.328865 -3.113861 42 1 0 -3.515333 2.339362 2.288452 43 1 0 3.110587 -1.440105 3.194191 44 1 0 -2.621736 4.570514 -1.122361 45 1 0 5.125894 -0.950381 2.287121 46 1 0 3.111279 -0.098608 -1.417197 47 1 0 7.255677 -0.222298 1.308152 48 1 0 5.261001 0.632660 -2.414607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461953 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670477 4.289407 6.325105 0.000000 5 N 5.155842 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341818 8.758642 3.148670 4.811335 7 N 6.018284 4.794834 6.616814 2.802783 1.362572 8 N 7.243390 5.042360 6.479308 4.818101 2.198728 9 N 9.386002 12.874992 15.857352 9.576402 11.072193 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395094 2.405733 3.868277 12 C 3.743448 2.977181 6.413306 2.421054 1.458038 13 C 5.063443 2.381633 4.152530 2.433030 2.949911 14 C 3.921544 4.109287 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275895 10.025279 4.437764 5.682284 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043234 3.873628 6.163559 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191932 5.930259 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226191 6.618746 25 C 7.161400 5.440125 6.709648 4.051578 2.100627 26 C 4.725931 8.745124 12.492622 6.597141 7.747074 27 C 4.998996 8.083588 11.133276 4.939245 6.688011 28 C 6.103597 10.021184 13.600218 7.517294 8.756978 29 C 6.319292 9.447559 12.357808 6.107443 7.831980 30 C 6.796327 10.344670 13.546349 7.313325 8.801714 31 C 8.224167 11.736634 14.809110 8.537931 10.034408 32 H 2.779188 2.344668 6.093934 3.315639 4.137564 33 H 3.344886 3.897640 7.469498 2.610948 2.077584 34 H 3.487527 2.315032 6.364463 3.367663 2.063690 35 H 4.397715 4.968681 6.971111 2.550513 5.230601 36 H 4.790285 3.922226 5.482395 3.124018 5.219258 37 H 3.804451 4.613880 7.099638 3.865379 5.975117 38 H 5.275189 4.630789 6.431849 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492334 42 H 5.949256 3.499203 6.176040 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239669 6.764386 44 H 8.094933 6.444165 7.219883 4.649402 3.142203 45 H 4.455564 8.718773 12.727095 7.095823 7.998530 46 H 4.930761 7.468944 10.215312 4.011627 6.036900 47 H 6.801284 10.876510 14.591084 8.555690 9.661099 48 H 7.141970 9.924453 12.478935 6.256369 8.131135 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635172 10.665160 12.640182 0.000000 10 C 3.245648 3.008962 4.534305 10.411758 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582170 2.447629 3.625978 10.435143 1.555464 13 C 4.696327 3.474429 4.466117 11.866997 1.542537 14 C 3.052186 5.431584 7.083462 10.149659 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754381 12.963487 2.585114 17 C 5.535153 3.762376 4.791740 12.274823 2.560604 18 C 1.384802 6.017534 7.778782 6.883409 4.472600 19 C 6.877094 5.295877 5.318002 14.268385 3.879526 20 C 6.872730 4.796069 5.347964 13.635437 3.858439 21 C 6.061143 2.209475 1.327229 12.248900 3.631556 22 C 2.320896 6.534286 8.002417 7.794420 4.859183 23 C 7.428452 5.449873 5.572520 14.550661 4.346590 24 C 2.463430 6.710963 8.602266 5.409236 5.576852 25 C 6.406556 1.327129 1.358841 11.685834 4.164371 26 C 3.757345 7.888687 9.665732 4.843277 6.869443 27 C 2.841774 6.503663 8.577275 4.845255 5.633408 28 C 4.894605 8.736335 10.578008 3.518502 7.967450 29 C 4.229946 7.503890 9.589701 3.519977 6.925614 30 C 5.091316 8.570612 10.549654 2.596134 7.999331 31 C 6.489158 9.695784 11.677550 1.164258 9.317563 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952240 2.746676 4.171377 9.455673 2.166981 34 H 4.068710 3.318943 3.932086 11.124107 2.198823 35 H 2.831678 5.336407 7.226793 9.373339 2.850324 36 H 4.089412 5.567806 7.052240 11.117658 2.786629 37 H 3.283026 6.432714 8.040158 10.195923 3.518752 38 H 3.798762 1.948932 4.087072 9.727234 1.947641 39 H 5.316843 3.602828 5.014781 11.583287 2.723637 40 H 7.603620 6.129836 5.873482 15.101982 4.740655 41 H 7.618914 5.369916 5.932649 14.054020 4.728495 42 H 6.414586 3.239055 2.154112 12.861920 4.036540 43 H 3.363978 7.402125 8.754219 7.763757 5.881603 44 H 7.111359 2.106056 2.153894 11.836963 5.001372 45 H 4.120199 8.306365 9.926030 5.643298 7.164065 46 H 2.461341 5.765515 7.925222 5.662558 4.851791 47 H 5.860463 9.683530 11.446739 3.500390 8.946407 48 H 4.857452 7.633376 9.780811 3.503115 7.247525 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304523 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636075 6.240938 4.770097 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585698 7.083416 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630174 6.185319 26 C 6.196324 6.728064 8.382726 6.642188 4.749246 27 C 5.240869 5.828149 7.095440 5.413757 4.134983 28 C 7.389636 7.851550 9.486562 7.721936 5.998567 29 C 6.605829 7.092790 8.365908 6.689900 5.523444 30 C 7.573392 8.018435 9.486861 7.750029 6.330100 31 C 8.950434 9.339397 10.787151 9.059962 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756678 3.803923 3.774674 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485687 41 H 5.652075 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521931 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097805 7.349588 7.022895 45 H 6.384523 6.910195 8.652339 6.947098 4.881249 46 H 4.587799 5.228175 6.250641 4.655701 3.726503 47 H 8.329165 8.754229 10.470192 8.695964 6.895316 48 H 7.066108 7.518142 8.611246 7.018644 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350353 6.851453 4.586995 5.043039 22 C 6.699126 7.350490 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220472 25 C 4.968106 4.412023 7.277514 5.652954 5.155874 26 C 9.166538 9.211353 2.517584 10.535607 10.578847 27 C 8.149309 7.629921 2.490562 9.457531 9.006043 28 C 10.362838 10.206870 3.789996 11.725429 11.588435 29 C 9.471368 8.799537 3.772762 10.763229 10.166384 30 C 10.507736 10.030180 4.287297 11.837061 11.409128 31 C 11.854681 11.249319 5.719157 13.170135 12.619369 32 H 2.750310 3.868179 4.322567 3.981731 4.836033 33 H 4.150496 4.513085 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128205 35 H 4.575484 3.871272 4.126970 5.598084 5.022783 36 H 3.379584 3.033851 5.371781 4.165156 3.876805 37 H 4.555274 4.658964 4.314246 5.519770 5.604957 38 H 4.048149 2.928878 4.967085 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831210 7.126465 4.436117 5.401259 43 H 7.620537 8.392068 2.219117 8.960275 9.642026 44 H 5.858909 4.972194 7.981657 6.443622 5.626585 45 H 9.291594 9.603515 2.749708 10.661810 10.944229 46 H 7.388326 6.671854 2.678978 8.652672 8.037139 47 H 11.293559 11.236291 4.664379 12.664407 12.616301 48 H 9.807860 8.878737 4.639598 11.046378 10.213945 21 22 23 24 25 21 C 0.000000 22 C 6.937161 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823502 2.545197 9.849465 0.000000 25 C 2.097995 7.725860 5.710424 7.944572 0.000000 26 C 8.875907 3.036609 11.154560 1.406974 9.068702 27 C 7.964744 3.786660 9.810872 1.406464 7.727214 28 C 9.900721 4.422827 12.261272 2.431890 9.876841 29 C 9.089875 4.971103 11.047634 2.432116 8.656154 30 C 10.004679 5.234984 12.220595 2.813104 9.695150 31 C 11.223673 6.643168 13.493552 4.244979 10.761143 32 H 4.988759 4.228143 4.855461 5.705233 6.083746 33 H 3.207798 3.877200 6.151043 4.659186 3.883484 34 H 2.656257 4.664657 5.118691 6.069858 4.152248 35 H 6.450333 4.888056 5.757585 4.935857 6.578029 36 H 6.207125 5.794874 4.349117 6.428273 6.649664 37 H 7.053425 4.630460 5.961327 5.385207 7.645657 38 H 3.705614 5.723547 5.158625 5.645206 3.174786 39 H 4.725277 7.342170 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014389 6.399774 41 H 5.823983 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005837 5.207020 8.215626 3.156844 43 H 7.684400 1.079839 9.868441 2.952490 8.541115 44 H 3.142669 8.543816 6.312704 8.506354 1.081126 45 H 9.044444 2.739168 11.398096 2.167362 9.464732 46 H 7.355921 4.052178 8.908175 2.149809 7.012052 47 H 10.756792 5.081670 13.250627 3.414228 10.792887 48 H 9.401410 5.912174 11.199392 3.414594 8.738129 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831301 6.158581 8.101230 7.540696 8.419296 33 H 5.748491 4.955039 6.845155 6.191582 7.043438 34 H 7.105774 6.517330 8.320315 7.822369 8.644709 35 H 6.274518 4.732304 7.219799 5.922355 7.075724 36 H 7.724101 6.403927 8.788617 7.649002 8.763130 37 H 6.545842 5.588497 7.650705 6.845971 7.788860 38 H 6.976200 5.284904 7.825307 6.356789 7.562085 39 H 8.873771 7.083559 9.761690 8.160690 9.451006 40 H 11.185449 10.275714 12.424301 11.608918 12.626334 41 H 11.282034 9.554941 12.219788 10.638454 11.933703 42 H 9.200125 8.519050 10.305979 9.700986 10.541357 43 H 2.926828 4.330352 4.266013 5.333068 5.313736 44 H 9.627652 8.138473 10.322370 8.943339 10.013880 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360246 3.261287 0.000000 34 H 10.004860 2.627891 1.778622 0.000000 35 H 8.321062 3.063828 4.280476 4.770096 0.000000 36 H 10.046847 2.501897 4.734407 4.553632 1.775594 37 H 9.103453 2.479984 4.867472 4.902670 1.773903 38 H 8.727068 4.050847 2.614621 3.474773 3.505338 39 H 10.601279 4.328446 4.554869 4.594173 3.571132 40 H 13.986251 4.506063 6.160590 4.657542 6.465946 41 H 13.081725 5.815113 6.625921 6.127891 5.585107 42 H 11.807054 4.952247 3.590985 2.557400 6.882579 43 H 6.651467 5.161605 4.726985 5.455463 5.940457 44 H 10.980874 7.016896 4.779593 5.204778 7.178613 45 H 4.589837 6.865257 5.949616 7.126957 6.738451 46 H 4.605449 5.591469 4.473871 6.014544 3.875145 47 H 2.681002 8.979101 7.730191 9.157816 8.238952 48 H 2.681836 8.067395 6.681191 8.342859 6.136886 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188715 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383240 4.731129 43 H 6.825908 5.584487 6.724306 8.405204 9.385453 44 H 7.340231 8.396047 3.701842 4.740042 7.225437 45 H 8.033182 6.757065 7.503329 9.377396 11.222590 46 H 5.574951 4.975940 4.378456 6.068886 9.523833 47 H 9.773756 8.564612 8.853811 10.817857 13.325065 48 H 7.894775 7.258449 6.438895 8.133599 11.950430 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681637 0.000000 44 H 5.907863 4.172553 9.360539 0.000000 45 H 11.718149 9.246254 2.263641 10.105969 0.000000 46 H 8.539462 7.974178 4.802553 7.399668 4.301879 47 H 13.269392 11.114754 4.714019 11.244631 2.454478 48 H 10.582763 10.102259 6.354467 8.905848 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286226789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2158 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3164 597. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.29D-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 0.000000554 -0.000002213 -0.000001628 2 9 0.000000344 -0.000002017 -0.000000486 3 9 -0.000000024 0.000000394 -0.000000073 4 8 -0.000000200 0.000001052 0.000000415 5 7 -0.000000110 -0.000000894 0.000002095 6 7 0.000000248 -0.000000012 -0.000001064 7 7 -0.000000447 0.000000108 0.000002880 8 7 -0.000000424 -0.000000979 0.000003872 9 7 -0.000000296 0.000002536 -0.000000059 10 6 0.000000009 -0.000000042 0.000000092 11 6 0.000000208 -0.000000351 -0.000001252 12 6 -0.000000020 -0.000001028 0.000000985 13 6 0.000000006 0.000000039 0.000000048 14 6 0.000000182 0.000000721 -0.000002107 15 6 0.000000147 -0.000000769 -0.000001162 16 6 0.000000127 -0.000000926 -0.000000245 17 6 -0.000000205 0.000001153 0.000000244 18 6 0.000000330 -0.000000653 -0.000001030 19 6 0.000000151 -0.000000830 -0.000000307 20 6 -0.000000221 0.000001279 0.000000245 21 6 -0.000000122 -0.000001689 0.000002890 22 6 0.000000439 -0.000001815 -0.000001523 23 6 -0.000000030 0.000000285 -0.000000035 24 6 0.000000106 0.000000021 -0.000000920 25 6 -0.000000490 -0.000000039 0.000003805 26 6 0.000000119 -0.000000527 -0.000001110 27 6 -0.000000098 0.000001197 -0.000000419 28 6 0.000000095 0.000000084 -0.000000761 29 6 -0.000000312 0.000001874 -0.000000333 30 6 -0.000000117 0.000001324 -0.000000457 31 6 -0.000000192 0.000001999 -0.000000247 32 1 0.000000357 -0.000001119 -0.000001542 33 1 -0.000000005 -0.000001102 0.000001043 34 1 0.000000173 -0.000001973 0.000000690 35 1 0.000000052 0.000001510 -0.000001832 36 1 0.000000153 0.000000992 -0.000002142 37 1 0.000000347 0.000000480 -0.000003017 38 1 -0.000000316 0.000001073 0.000001302 39 1 -0.000000318 0.000001920 0.000000471 40 1 0.000000288 -0.000001610 -0.000000507 41 1 -0.000000339 0.000002143 0.000000422 42 1 -0.000000042 -0.000002499 0.000002642 43 1 0.000000521 -0.000002497 -0.000001613 44 1 -0.000000706 0.000000684 0.000004498 45 1 0.000000396 -0.000001442 -0.000001400 46 1 -0.000000153 0.000001655 -0.000000385 47 1 0.000000195 -0.000000307 -0.000000994 48 1 -0.000000363 0.000002813 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004498 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000024 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 85 DE= -1.86D-11 DEPred=-1.16D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00089 0.00240 0.00315 0.00466 0.00500 Eigenvalues --- 0.00737 0.00962 0.01301 0.01401 0.01473 Eigenvalues --- 0.01747 0.01779 0.01873 0.02002 0.02018 Eigenvalues --- 0.02081 0.02089 0.02112 0.02119 0.02130 Eigenvalues --- 0.02138 0.02147 0.02162 0.02182 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02258 0.02392 Eigenvalues --- 0.02445 0.02510 0.02897 0.03779 0.04279 Eigenvalues --- 0.04756 0.04906 0.05394 0.05512 0.05517 Eigenvalues --- 0.05621 0.05845 0.05874 0.06514 0.07213 Eigenvalues --- 0.08025 0.08254 0.08278 0.09414 0.12497 Eigenvalues --- 0.14196 0.15324 0.15361 0.15980 0.15992 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16019 Eigenvalues --- 0.16031 0.16080 0.16124 0.16215 0.17180 Eigenvalues --- 0.18121 0.18915 0.19803 0.20298 0.21970 Eigenvalues --- 0.22355 0.22720 0.22991 0.23922 0.23952 Eigenvalues --- 0.24067 0.24376 0.24883 0.24960 0.25020 Eigenvalues --- 0.25229 0.25425 0.25765 0.26038 0.26362 Eigenvalues --- 0.26770 0.27717 0.28534 0.29329 0.30674 Eigenvalues --- 0.31257 0.31667 0.32831 0.34271 0.34421 Eigenvalues --- 0.34547 0.34663 0.34723 0.34835 0.35129 Eigenvalues --- 0.35234 0.35437 0.35497 0.35503 0.35534 Eigenvalues --- 0.35621 0.35674 0.35732 0.35936 0.36077 Eigenvalues --- 0.36165 0.40813 0.41027 0.41460 0.41767 Eigenvalues --- 0.41970 0.42764 0.43955 0.44331 0.45030 Eigenvalues --- 0.45639 0.46135 0.46439 0.46891 0.47166 Eigenvalues --- 0.47176 0.48083 0.48568 0.49394 0.50573 Eigenvalues --- 0.51284 0.52948 0.53677 0.54964 0.59412 Eigenvalues --- 0.62121 0.63237 1.25526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.98085638D-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: 0.65761 0.34239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 -0.00000 0.00000 -0.00000 2.54815 R5 2.67366 0.00000 -0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 0.00000 0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 0.00000 -0.00000 2.75529 R9 2.54667 0.00000 0.00000 -0.00000 0.00000 2.54667 R10 2.45521 0.00000 0.00000 -0.00000 0.00000 2.45521 R11 2.61690 0.00000 -0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 -0.00000 0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 -0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 -0.00000 0.00000 -0.00000 2.85796 R21 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 0.00000 -0.00000 2.06330 R23 2.05821 0.00000 -0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 -0.00000 0.00000 -0.00000 2.64243 R25 2.64663 0.00000 0.00000 -0.00000 0.00000 2.64663 R26 2.06091 0.00000 0.00000 -0.00000 0.00000 2.06091 R27 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 -0.00000 0.00000 -0.00000 2.62231 R30 2.63583 0.00000 -0.00000 0.00000 -0.00000 2.63583 R31 2.04677 0.00000 -0.00000 0.00000 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0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 -0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.317159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788631 2.573322 2 9 0 -3.574814 -1.117924 1.751758 3 9 0 -7.052548 -1.122861 -1.405408 4 8 0 -0.882031 0.262062 -1.288566 5 7 0 -2.111502 2.063635 0.702098 6 7 0 1.548882 -1.025124 0.243732 7 7 0 -1.791313 2.766980 -0.420126 8 7 0 -3.438896 3.816355 0.722289 9 7 0 8.657587 1.019053 -1.649283 10 6 0 -1.570866 -0.221841 -0.151415 11 6 0 -0.894436 -1.581160 0.257373 12 6 0 -1.432239 0.809482 1.004709 13 6 0 -3.057710 -0.467873 -0.480329 14 6 0 -0.816473 -2.551471 -0.935758 15 6 0 0.477238 -1.408287 0.870465 16 6 0 -3.986465 -0.899731 0.471613 17 6 0 -3.548646 -0.270452 -1.777058 18 6 0 2.662381 -0.996688 1.066524 19 6 0 -5.327288 -1.127110 0.195720 20 6 0 -4.886922 -0.485083 -2.106416 21 6 0 -3.094684 2.706116 1.362932 22 6 0 2.421632 -1.379286 2.364919 23 6 0 -5.754504 -0.909982 -1.108744 24 6 0 3.956494 -0.572111 0.501940 25 6 0 -2.618357 3.803196 -0.360758 26 6 0 5.141215 -0.601648 1.260319 27 6 0 4.020732 -0.122705 -0.829244 28 6 0 6.349484 -0.193874 0.713198 29 6 0 5.224561 0.286986 -1.387280 30 6 0 6.400548 0.255135 -0.618696 31 6 0 7.645244 0.676358 -1.187529 32 1 0 -1.536838 -2.021096 1.024847 33 1 0 -0.372162 1.022281 1.156664 34 1 0 -1.858025 0.424824 1.930456 35 1 0 -0.164092 -2.148539 -1.711276 36 1 0 -1.808306 -2.720575 -1.361892 37 1 0 -0.415541 -3.514104 -0.607311 38 1 0 -1.063161 1.220982 -1.357153 39 1 0 -2.850962 0.053145 -2.539707 40 1 0 -6.007480 -1.459896 0.969964 41 1 0 -5.254767 -0.328869 -3.113861 42 1 0 -3.515333 2.339364 2.288449 43 1 0 3.110587 -1.440103 3.194192 44 1 0 -2.621736 4.570512 -1.122367 45 1 0 5.125898 -0.950404 2.287114 46 1 0 3.111275 -0.098586 -1.417190 47 1 0 7.255681 -0.222319 1.308145 48 1 0 5.260997 0.632683 -2.414599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461953 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670477 4.289407 6.325105 0.000000 5 N 5.155843 3.655871 6.245740 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148669 4.811335 7 N 6.018285 4.794834 6.616814 2.802783 1.362572 8 N 7.243391 5.042359 6.479308 4.818100 2.198728 9 N 9.386002 12.874991 15.857352 9.576401 11.072192 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395093 2.405733 3.868277 12 C 3.743449 2.977181 6.413306 2.421055 1.458037 13 C 5.063444 2.381633 4.152530 2.433030 2.949911 14 C 3.921544 4.109287 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265856 1.362291 3.601924 3.753066 3.514278 17 C 6.307832 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275895 10.025279 4.437765 5.682284 19 C 6.567852 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043235 3.873628 6.163559 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191932 5.930260 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226191 6.618746 25 C 7.161401 5.440124 6.709648 4.051578 2.100627 26 C 4.725931 8.745125 12.492622 6.597143 7.747080 27 C 4.998995 8.083586 11.133275 4.939241 6.688003 28 C 6.103597 10.021185 13.600219 7.517296 8.756983 29 C 6.319292 9.447557 12.357807 6.107440 7.831973 30 C 6.796327 10.344669 13.546349 7.313325 8.801713 31 C 8.224167 11.736633 14.809110 8.537930 10.034406 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344887 3.897640 7.469499 2.610948 2.077584 34 H 3.487528 2.315031 6.364463 3.367663 2.063690 35 H 4.397714 4.968681 6.971111 2.550513 5.230601 36 H 4.790285 3.922226 5.482395 3.124018 5.219258 37 H 3.804451 4.613880 7.099638 3.865379 5.975116 38 H 5.275190 4.630789 6.431849 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961868 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949257 3.499202 6.176040 4.903519 2.136183 43 H 2.456763 6.846824 11.160030 6.239670 6.764387 44 H 8.094934 6.444165 7.219883 4.649402 3.142203 45 H 4.455564 8.718776 12.727097 7.095827 7.998542 46 H 4.930760 7.468940 10.215310 4.011620 6.036885 47 H 6.801284 10.876512 14.591085 8.555693 9.661108 48 H 7.141970 9.924450 12.478933 6.256364 8.131123 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635172 10.665158 12.640180 0.000000 10 C 3.245648 3.008962 4.534304 10.411757 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582170 2.447629 3.625978 10.435142 1.555464 13 C 4.696327 3.474429 4.466117 11.866996 1.542537 14 C 3.052186 5.431584 7.083461 10.149659 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754380 12.963486 2.585114 17 C 5.535153 3.762376 4.791740 12.274823 2.560604 18 C 1.384802 6.017534 7.778783 6.883409 4.472600 19 C 6.877094 5.295877 5.318002 14.268384 3.879526 20 C 6.872730 4.796069 5.347964 13.635437 3.858439 21 C 6.061143 2.209475 1.327229 12.248898 3.631556 22 C 2.320896 6.534287 8.002418 7.794420 4.859183 23 C 7.428452 5.449874 5.572520 14.550661 4.346590 24 C 2.463430 6.710963 8.602266 5.409236 5.576852 25 C 6.406556 1.327129 1.358841 11.685832 4.164370 26 C 3.757344 7.888694 9.665740 4.843277 6.869446 27 C 2.841774 6.503655 8.577266 4.845255 5.633405 28 C 4.894604 8.736341 10.578014 3.518502 7.967451 29 C 4.229946 7.503881 9.589692 3.519977 6.925612 30 C 5.091316 8.570611 10.549653 2.596134 7.999331 31 C 6.489158 9.695783 11.677548 1.164258 9.317563 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952240 2.746676 4.171377 9.455671 2.166981 34 H 4.068710 3.318943 3.932086 11.124106 2.198823 35 H 2.831678 5.336407 7.226793 9.373340 2.850324 36 H 4.089412 5.567806 7.052240 11.117658 2.786629 37 H 3.283026 6.432713 8.040158 10.195925 3.518752 38 H 3.798762 1.948932 4.087072 9.727233 1.947641 39 H 5.316843 3.602829 5.014781 11.583287 2.723637 40 H 7.603620 6.129836 5.873482 15.101981 4.740655 41 H 7.618914 5.369916 5.932649 14.054020 4.728495 42 H 6.414586 3.239055 2.154112 12.861919 4.036540 43 H 3.363978 7.402126 8.754220 7.763757 5.881603 44 H 7.111358 2.106056 2.153894 11.836961 5.001372 45 H 4.120198 8.306377 9.926044 5.643298 7.164068 46 H 2.461342 5.765498 7.925205 5.662559 4.851785 47 H 5.860463 9.683539 11.446750 3.500390 8.946410 48 H 4.857452 7.633362 9.780796 3.503115 7.247521 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475711 5.949105 4.304522 2.232197 19 C 4.456472 4.424507 2.458174 4.863794 5.850373 20 C 4.767476 4.825954 2.447544 4.712638 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636075 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206588 6.557453 24 C 4.960798 5.585698 7.083416 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196324 6.728069 8.382728 6.642185 4.749246 27 C 5.240869 5.828143 7.095437 5.413761 4.134983 28 C 7.389635 7.851554 9.486563 7.721934 5.998567 29 C 6.605829 7.092784 8.365906 6.689903 5.523444 30 C 7.573392 8.018434 9.486861 7.750029 6.330100 31 C 8.950434 9.339396 10.787151 9.059963 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723113 38 H 3.238389 2.425684 2.756679 3.803923 3.774674 39 H 3.784522 3.892005 2.134301 3.673666 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420567 7.063702 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521932 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097804 7.349588 7.022895 45 H 6.384522 6.910204 8.652342 6.947092 4.881249 46 H 4.587800 5.228163 6.250636 4.655709 3.726503 47 H 8.329164 8.754235 10.470195 8.695960 6.895315 48 H 7.066108 7.518133 8.611243 7.018650 6.151548 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350353 6.851454 4.586995 5.043039 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849329 1.474364 9.305397 9.220472 25 C 4.968106 4.412023 7.277515 5.652954 5.155874 26 C 9.166540 9.211354 2.517584 10.535608 10.578848 27 C 8.149307 7.629920 2.490562 9.457529 9.006042 28 C 10.362839 10.206871 3.789996 11.725430 11.588436 29 C 9.471366 8.799535 3.772762 10.763228 10.166383 30 C 10.507736 10.030180 4.287297 11.837060 11.409128 31 C 11.854680 11.249318 5.719157 13.170135 12.619369 32 H 2.750309 3.868178 4.322567 3.981730 4.836033 33 H 4.150496 4.513085 3.645932 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128205 35 H 4.575484 3.871272 4.126970 5.598084 5.022783 36 H 3.379584 3.033851 5.371781 4.165156 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831210 7.126465 4.436117 5.401259 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858909 4.972194 7.981658 6.443622 5.626585 45 H 9.291596 9.603517 2.749708 10.661812 10.944231 46 H 7.388323 6.671851 2.678978 8.652669 8.037137 47 H 11.293561 11.236293 4.664379 12.664409 12.616302 48 H 9.807857 8.878734 4.639598 11.046375 10.213943 21 22 23 24 25 21 C 0.000000 22 C 6.937163 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823502 2.545196 9.849465 0.000000 25 C 2.097994 7.725861 5.710424 7.944572 0.000000 26 C 8.875915 3.036609 11.154561 1.406974 9.068710 27 C 7.964735 3.786660 9.810870 1.406464 7.727204 28 C 9.900727 4.422827 12.261273 2.431890 9.876848 29 C 9.089867 4.971103 11.047633 2.432116 8.656144 30 C 10.004678 5.234984 12.220595 2.813104 9.695149 31 C 11.223672 6.643168 13.493551 4.244980 10.761141 32 H 4.988759 4.228144 4.855461 5.705233 6.083746 33 H 3.207798 3.877201 6.151043 4.659186 3.883484 34 H 2.656257 4.664658 5.118691 6.069858 4.152248 35 H 6.450333 4.888055 5.757585 4.935857 6.578029 36 H 6.207125 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630460 5.961327 5.385207 7.645657 38 H 3.705614 5.723548 5.158625 5.645206 3.174786 39 H 4.725277 7.342170 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014389 6.399774 41 H 5.823983 9.489337 2.146608 9.898511 5.621761 42 H 1.080756 7.005838 5.207019 8.215626 3.156844 43 H 7.684401 1.079839 9.868441 2.952489 8.541115 44 H 3.142669 8.543818 6.312704 8.506354 1.081126 45 H 9.044457 2.739169 11.398098 2.167362 9.464746 46 H 7.355906 4.052178 8.908173 2.149809 7.012035 47 H 10.756802 5.081670 13.250628 3.414228 10.792898 48 H 9.401397 5.912174 11.199390 3.414594 8.738114 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728801 2.459484 2.459922 1.431876 32 H 6.831301 6.158582 8.101230 7.540697 8.419296 33 H 5.748497 4.955032 6.845160 6.191576 7.043437 34 H 7.105778 6.517324 8.320318 7.822364 8.644709 35 H 6.274514 4.732308 7.219796 5.922359 7.075724 36 H 7.724098 6.403931 8.788615 7.649005 8.763131 37 H 6.545837 5.588503 7.650702 6.845976 7.788861 38 H 6.976204 5.284899 7.825310 6.356784 7.562085 39 H 8.873773 7.083558 9.761691 8.160689 9.451006 40 H 11.185450 10.275712 12.424302 11.608916 12.626334 41 H 11.282035 9.554940 12.219789 10.638453 11.933703 42 H 9.200132 8.519042 10.305985 9.700978 10.541356 43 H 2.926828 4.330351 4.266013 5.333067 5.313736 44 H 9.627660 8.138464 10.322376 8.943330 10.013879 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360245 3.261287 0.000000 34 H 10.004859 2.627891 1.778622 0.000000 35 H 8.321062 3.063828 4.280476 4.770096 0.000000 36 H 10.046848 2.501897 4.734407 4.553632 1.775594 37 H 9.103454 2.479984 4.867472 4.902670 1.773903 38 H 8.727067 4.050847 2.614621 3.474773 3.505338 39 H 10.601279 4.328446 4.554870 4.594173 3.571132 40 H 13.986251 4.506062 6.160590 4.657541 6.465946 41 H 13.081725 5.815113 6.625921 6.127891 5.585107 42 H 11.807052 4.952247 3.590985 2.557400 6.882579 43 H 6.651466 5.161605 4.726986 5.455464 5.940456 44 H 10.980872 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865256 5.949627 7.126965 6.738445 46 H 4.605449 5.591470 4.473857 6.014535 3.875154 47 H 2.681002 8.979100 7.730198 9.157822 8.238947 48 H 2.681836 8.067396 6.681181 8.342852 6.136892 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731881 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383240 4.731128 43 H 6.825908 5.584487 6.724306 8.405204 9.385453 44 H 7.340231 8.396047 3.701842 4.740042 7.225437 45 H 8.033177 6.757055 7.503336 9.377398 11.222592 46 H 5.574958 4.975952 4.378445 6.068882 9.523831 47 H 9.773752 8.564606 8.853817 10.817859 13.325066 48 H 7.894781 7.258458 6.438886 8.133596 11.950427 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681638 0.000000 44 H 5.907863 4.172553 9.360539 0.000000 45 H 11.718150 9.246267 2.263642 10.105984 0.000000 46 H 8.539460 7.974164 4.802553 7.399650 4.301879 47 H 13.269394 11.114763 4.714019 11.244643 2.454478 48 H 10.582761 10.102247 6.354466 8.905832 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286473188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3495. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3294 2901. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000532 -0.000002219 -0.000001631 2 9 0.000000335 -0.000002019 -0.000000489 3 9 -0.000000035 0.000000394 -0.000000075 4 8 -0.000000199 0.000001042 0.000000425 5 7 -0.000000128 -0.000000905 0.000002137 6 7 0.000000178 -0.000000022 -0.000001046 7 7 -0.000000440 0.000000125 0.000002853 8 7 -0.000000405 -0.000001015 0.000003884 9 7 -0.000000269 0.000002544 -0.000000071 10 6 0.000000004 -0.000000058 0.000000083 11 6 0.000000213 -0.000000344 -0.000001233 12 6 -0.000000002 -0.000001051 0.000000986 13 6 -0.000000005 0.000000043 0.000000032 14 6 0.000000188 0.000000723 -0.000002105 15 6 0.000000206 -0.000000762 -0.000001200 16 6 0.000000142 -0.000000922 -0.000000246 17 6 -0.000000194 0.000001152 0.000000262 18 6 0.000000281 -0.000000650 -0.000001080 19 6 0.000000156 -0.000000833 -0.000000292 20 6 -0.000000212 0.000001282 0.000000239 21 6 -0.000000141 -0.000001662 0.000002882 22 6 0.000000437 -0.000001832 -0.000001473 23 6 -0.000000033 0.000000284 -0.000000042 24 6 0.000000112 0.000000021 -0.000000920 25 6 -0.000000505 -0.000000008 0.000003802 26 6 0.000000213 -0.000000508 -0.000001092 27 6 -0.000000067 0.000001223 -0.000000499 28 6 0.000000112 0.000000145 -0.000000912 29 6 -0.000000163 0.000001867 -0.000000258 30 6 -0.000000068 0.000001339 -0.000000479 31 6 -0.000000423 0.000001922 -0.000000142 32 1 0.000000361 -0.000001115 -0.000001546 33 1 -0.000000001 -0.000001099 0.000001044 34 1 0.000000175 -0.000001971 0.000000685 35 1 0.000000049 0.000001508 -0.000001830 36 1 0.000000156 0.000000992 -0.000002141 37 1 0.000000346 0.000000483 -0.000003020 38 1 -0.000000321 0.000001072 0.000001307 39 1 -0.000000320 0.000001922 0.000000473 40 1 0.000000285 -0.000001611 -0.000000506 41 1 -0.000000342 0.000002145 0.000000421 42 1 -0.000000031 -0.000002496 0.000002625 43 1 0.000000540 -0.000002498 -0.000001591 44 1 -0.000000704 0.000000682 0.000004500 45 1 0.000000381 -0.000001434 -0.000001378 46 1 -0.000000168 0.000001636 -0.000000384 47 1 0.000000157 -0.000000297 -0.000000990 48 1 -0.000000380 0.000002785 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004500 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000016 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 DE= 3.59D-11 DEPred=-2.32D-12 R=-1.55D+01 Trust test=-1.55D+01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00083 0.00240 0.00339 0.00447 0.00501 Eigenvalues --- 0.00741 0.00961 0.01301 0.01402 0.01472 Eigenvalues --- 0.01746 0.01785 0.01874 0.02001 0.02018 Eigenvalues --- 0.02081 0.02089 0.02113 0.02119 0.02130 Eigenvalues --- 0.02138 0.02147 0.02162 0.02182 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02258 0.02392 Eigenvalues --- 0.02445 0.02507 0.02897 0.03779 0.04296 Eigenvalues --- 0.04759 0.04911 0.05397 0.05513 0.05518 Eigenvalues --- 0.05620 0.05841 0.05874 0.06518 0.07213 Eigenvalues --- 0.08021 0.08253 0.08295 0.09413 0.12514 Eigenvalues --- 0.14189 0.15332 0.15375 0.15981 0.15993 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16019 Eigenvalues --- 0.16030 0.16080 0.16124 0.16217 0.17180 Eigenvalues --- 0.18129 0.18915 0.19798 0.20198 0.21971 Eigenvalues --- 0.22352 0.22714 0.23029 0.23916 0.23964 Eigenvalues --- 0.24064 0.24385 0.24877 0.24953 0.25017 Eigenvalues --- 0.25230 0.25423 0.25765 0.26039 0.26366 Eigenvalues --- 0.26780 0.27702 0.28535 0.29323 0.30686 Eigenvalues --- 0.31258 0.31644 0.32630 0.34259 0.34421 Eigenvalues --- 0.34547 0.34656 0.34723 0.34832 0.35129 Eigenvalues --- 0.35231 0.35437 0.35493 0.35508 0.35534 Eigenvalues --- 0.35623 0.35677 0.35731 0.35937 0.36080 Eigenvalues --- 0.36127 0.40792 0.41043 0.41496 0.41724 Eigenvalues --- 0.41966 0.42757 0.43953 0.44331 0.45050 Eigenvalues --- 0.45639 0.46145 0.46477 0.46887 0.47164 Eigenvalues --- 0.47183 0.48089 0.48621 0.49449 0.50636 Eigenvalues --- 0.51286 0.52973 0.53708 0.54965 0.59361 Eigenvalues --- 0.62017 0.63329 1.25545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.22056915D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.28737857D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 -0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 -0.00000 0.00000 0.00000 0.00000 2.62616 R35 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 -0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 -0.00000 0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 -0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 -0.00000 0.00000 0.00000 0.00000 1.87702 A3 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 -0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 -0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A11 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 -0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 0.00000 0.00000 0.00000 0.00000 1.94452 A16 1.97877 -0.00000 0.00000 0.00000 0.00000 1.97877 A17 1.85209 -0.00000 0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A19 1.89665 -0.00000 0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 -0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 -0.00000 0.00000 -0.00000 -0.00000 1.94201 A26 1.90720 0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 0.00000 0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 -0.00000 0.00000 0.00000 0.00000 2.10926 A29 2.02754 -0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 -0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 -0.00000 0.00000 -0.00000 -0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 -0.00000 0.00000 0.00000 0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10678 0.00000 0.00000 -0.00000 -0.00000 2.10678 A38 2.19722 0.00000 0.00000 0.00000 0.00000 2.19722 A39 2.08116 0.00000 0.00000 -0.00000 -0.00000 2.08116 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0.00000 0.00000 0.00000 2.09160 A78 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A79 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A80 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A81 2.08840 0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A83 2.09846 -0.00000 0.00000 0.00000 0.00000 2.09846 A84 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 A85 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.11370 0.00000 0.00000 0.00000 0.00000 3.11370 D3 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D4 3.13499 -0.00000 0.00000 0.00000 0.00000 3.13500 D5 -2.79323 0.00000 0.00000 -0.00000 -0.00000 -2.79323 D6 -0.71566 -0.00000 0.00000 -0.00000 -0.00000 -0.71566 D7 1.40947 -0.00000 0.00000 -0.00000 -0.00000 1.40947 D8 3.12109 0.00000 0.00000 -0.00000 -0.00000 3.12109 D9 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D10 -0.99103 0.00000 0.00000 0.00000 0.00000 -0.99103 D11 1.09866 -0.00000 0.00000 0.00000 0.00000 1.09866 D12 -3.12751 -0.00000 0.00000 0.00000 0.00000 -3.12751 D13 2.12701 0.00000 0.00000 0.00000 0.00000 2.12701 D14 -2.06648 -0.00000 0.00000 0.00000 0.00000 -2.06648 D15 -0.00946 -0.00000 0.00000 0.00000 0.00000 -0.00946 D16 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D17 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D18 -3.12337 -0.00000 0.00000 0.00000 0.00000 -3.12337 D19 0.02440 -0.00000 0.00000 0.00000 0.00000 0.02440 D20 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D21 -3.11258 -0.00000 0.00000 -0.00000 -0.00000 -3.11258 D22 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D23 -3.13416 0.00000 0.00000 -0.00000 -0.00000 -3.13416 D24 0.00591 -0.00000 0.00000 0.00000 0.00000 0.00591 D25 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D26 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D27 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D28 -0.00784 0.00000 0.00000 -0.00000 -0.00000 -0.00784 D29 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D30 -0.91889 -0.00000 0.00000 0.00000 0.00000 -0.91889 D31 1.25551 0.00000 0.00000 0.00000 0.00000 1.25551 D32 -2.98037 -0.00000 0.00000 0.00000 0.00000 -2.98037 D33 -2.98659 0.00000 0.00000 0.00000 0.00000 -2.98659 D34 -0.81219 0.00000 0.00000 0.00000 0.00000 -0.81219 D35 1.23511 -0.00000 0.00000 0.00000 0.00000 1.23511 D36 1.17542 -0.00000 0.00000 0.00000 0.00000 1.17542 D37 -2.93337 0.00000 0.00000 0.00000 0.00000 -2.93337 D38 -0.88606 -0.00000 0.00000 0.00000 0.00000 -0.88606 D39 1.15145 -0.00000 0.00000 -0.00000 -0.00000 1.15145 D40 -0.93476 -0.00000 0.00000 -0.00000 -0.00000 -0.93476 D41 -3.03480 0.00000 0.00000 -0.00000 -0.00000 -3.03480 D42 -3.08492 -0.00000 0.00000 -0.00000 -0.00000 -3.08492 D43 1.11206 -0.00000 0.00000 -0.00000 -0.00000 1.11206 D44 -0.98799 -0.00000 0.00000 -0.00000 -0.00000 -0.98799 D45 -0.97518 -0.00000 0.00000 -0.00000 -0.00000 -0.97518 D46 -3.06138 -0.00000 0.00000 -0.00000 -0.00000 -3.06138 D47 1.12176 0.00000 0.00000 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0.00000 3.13274 D84 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D85 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D86 -3.13793 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D89 -3.07026 -0.00000 0.00000 -0.00003 -0.00003 -3.07029 D90 0.07206 -0.00000 0.00000 -0.00003 -0.00003 0.07203 D91 0.07443 -0.00000 0.00000 -0.00003 -0.00003 0.07440 D92 -3.06644 -0.00000 0.00000 -0.00003 -0.00003 -3.06647 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D95 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D97 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D98 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D99 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D100 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D101 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D102 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00917 D103 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D104 -3.13314 -0.00000 0.00000 -0.00000 -0.00000 -3.13314 D105 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D108 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D111 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D113 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D114 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.818013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759261 -1.788637 2.573317 2 9 0 -3.574814 -1.117930 1.751755 3 9 0 -7.052549 -1.122856 -1.405409 4 8 0 -0.882031 0.262066 -1.288565 5 7 0 -2.111502 2.063634 0.702104 6 7 0 1.548882 -1.025124 0.243730 7 7 0 -1.791313 2.766981 -0.420118 8 7 0 -3.438895 3.816353 0.722301 9 7 0 8.657589 1.019048 -1.649284 10 6 0 -1.570867 -0.221840 -0.151415 11 6 0 -0.894436 -1.581161 0.257369 12 6 0 -1.432238 0.809479 1.004712 13 6 0 -3.057711 -0.467871 -0.480330 14 6 0 -0.816473 -2.551468 -0.935766 15 6 0 0.477238 -1.408290 0.870461 16 6 0 -3.986465 -0.899732 0.471611 17 6 0 -3.548647 -0.270446 -1.777058 18 6 0 2.662381 -0.996690 1.066522 19 6 0 -5.327288 -1.127110 0.195718 20 6 0 -4.886923 -0.485076 -2.106416 21 6 0 -3.094683 2.706112 1.362941 22 6 0 2.421632 -1.379290 2.364916 23 6 0 -5.754505 -0.909978 -1.108744 24 6 0 3.956494 -0.572111 0.501939 25 6 0 -2.618357 3.803197 -0.360747 26 6 0 5.141209 -0.601615 1.260329 27 6 0 4.020739 -0.122738 -0.829256 28 6 0 6.349477 -0.193842 0.713209 29 6 0 5.224568 0.286952 -1.387291 30 6 0 6.400548 0.255132 -0.618697 31 6 0 7.645245 0.676355 -1.187530 32 1 0 -1.536838 -2.021099 1.024841 33 1 0 -0.372162 1.022278 1.156667 34 1 0 -1.858025 0.424819 1.930457 35 1 0 -0.164092 -2.148533 -1.711282 36 1 0 -1.808306 -2.720570 -1.361900 37 1 0 -0.415541 -3.514102 -0.607322 38 1 0 -1.063162 1.220986 -1.357150 39 1 0 -2.850963 0.053154 -2.539706 40 1 0 -6.007480 -1.459900 0.969961 41 1 0 -5.254769 -0.328858 -3.113860 42 1 0 -3.515332 2.339358 2.288457 43 1 0 3.110586 -1.440112 3.194189 44 1 0 -2.621736 4.570516 -1.122353 45 1 0 5.125886 -0.950342 2.287134 46 1 0 3.111286 -0.098644 -1.417210 47 1 0 7.255670 -0.222262 1.308164 48 1 0 5.261009 0.632622 -2.414619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461952 0.000000 3 F 8.791922 4.697058 0.000000 4 O 4.670477 4.289407 6.325105 0.000000 5 N 5.155842 3.655872 6.245740 2.952966 0.000000 6 N 2.575545 5.341817 8.758642 3.148670 4.811335 7 N 6.018284 4.794835 6.616814 2.802783 1.362571 8 N 7.243390 5.042361 6.479308 4.818100 2.198729 9 N 9.386002 12.874992 15.857353 9.576403 11.072195 10 C 3.912609 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103578 6.395094 2.405733 3.868277 12 C 3.743448 2.977181 6.413305 2.421055 1.458037 13 C 5.063443 2.381633 4.152530 2.433030 2.949912 14 C 3.921544 4.109287 6.414837 2.836325 5.065459 15 C 1.767462 4.156935 7.871387 3.049441 4.334071 16 C 5.265855 1.362291 3.601924 3.753066 3.514278 17 C 6.307831 3.629247 3.625197 2.762795 3.695884 18 C 2.553327 6.275894 10.025279 4.437765 5.682283 19 C 6.567851 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043233 3.873629 6.163559 4.230800 1.347638 22 C 1.724666 6.033376 10.200059 5.191932 5.930258 23 C 7.533841 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653794 11.186613 5.226192 6.618746 25 C 7.161400 5.440126 6.709648 4.051578 2.100627 26 C 4.725931 8.745120 12.492620 6.597137 7.747062 27 C 4.998996 8.083591 11.133278 4.939250 6.688024 28 C 6.103597 10.021181 13.600217 7.517291 8.756968 29 C 6.319292 9.447562 12.357810 6.107448 7.831991 30 C 6.796327 10.344670 13.546350 7.313326 8.801715 31 C 8.224167 11.736633 14.809111 8.537932 10.034409 32 H 2.779187 2.344667 6.093933 3.315639 4.137564 33 H 3.344885 3.897640 7.469498 2.610948 2.077584 34 H 3.487526 2.315032 6.364462 3.367663 2.063690 35 H 4.397715 4.968681 6.971112 2.550513 5.230601 36 H 4.790285 3.922226 5.482396 3.124017 5.219258 37 H 3.804451 4.613880 7.099639 3.865379 5.975117 38 H 5.275190 4.630790 6.431849 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885636 40 H 6.961867 2.577985 2.616897 5.859721 5.259817 41 H 8.404968 5.207600 2.604084 4.775116 5.492334 42 H 5.949255 3.499204 6.176040 4.903519 2.136183 43 H 2.456762 6.846823 11.160029 6.239670 6.764386 44 H 8.094933 6.444166 7.219883 4.649402 3.142203 45 H 4.455565 8.718767 12.727093 7.095817 7.998509 46 H 4.930761 7.468950 10.215316 4.011639 6.036924 47 H 6.801284 10.876505 14.591082 8.555685 9.661083 48 H 7.141970 9.924458 12.478939 6.256377 8.131155 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967557 2.262925 0.000000 9 N 7.635172 10.665162 12.640185 0.000000 10 C 3.245649 3.008962 4.534305 10.411759 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582170 2.447629 3.625978 10.435144 1.555464 13 C 4.696327 3.474429 4.466117 11.866997 1.542537 14 C 3.052186 5.431584 7.083462 10.149657 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754381 12.963487 2.585114 17 C 5.535154 3.762375 4.791739 12.274825 2.560604 18 C 1.384802 6.017533 7.778782 6.883409 4.472600 19 C 6.877094 5.295878 5.318003 14.268385 3.879526 20 C 6.872731 4.796069 5.347964 13.635438 3.858439 21 C 6.061143 2.209475 1.327229 12.248901 3.631556 22 C 2.320896 6.534285 8.002416 7.794421 4.859182 23 C 7.428453 5.449874 5.572520 14.550662 4.346590 24 C 2.463430 6.710962 8.602265 5.409236 5.576852 25 C 6.406556 1.327129 1.358841 11.685837 4.164370 26 C 3.757345 7.888675 9.665718 4.843276 6.869440 27 C 2.841773 6.503677 8.577290 4.845255 5.633413 28 C 4.894605 8.736325 10.577996 3.518502 7.967447 29 C 4.229946 7.503903 9.589716 3.519977 6.925618 30 C 5.091316 8.570613 10.549655 2.596134 7.999332 31 C 6.489158 9.695786 11.677551 1.164258 9.317564 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952239 2.746677 4.171377 9.455674 2.166980 34 H 4.068709 3.318942 3.932086 11.124108 2.198823 35 H 2.831678 5.336407 7.226793 9.373338 2.850324 36 H 4.089413 5.567806 7.052240 11.117656 2.786629 37 H 3.283026 6.432713 8.040158 10.195922 3.518752 38 H 3.798763 1.948932 4.087072 9.727236 1.947641 39 H 5.316844 3.602828 5.014780 11.583289 2.723637 40 H 7.603620 6.129837 5.873483 15.101982 4.740655 41 H 7.618915 5.369916 5.932648 14.054022 4.728495 42 H 6.414586 3.239055 2.154112 12.861922 4.036540 43 H 3.363977 7.402125 8.754219 7.763758 5.881603 44 H 7.111358 2.106056 2.153894 11.836966 5.001372 45 H 4.120200 8.306344 9.926004 5.643297 7.164058 46 H 2.461340 5.765542 7.925250 5.662558 4.851801 47 H 5.860464 9.683513 11.446719 3.500390 8.946403 48 H 4.857451 7.633398 9.780836 3.503115 7.247532 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498600 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591894 3.658369 1.400535 3.657268 4.950939 18 C 3.694223 4.475710 5.949105 4.304523 2.232198 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767477 4.825954 2.447544 4.712639 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636074 6.240937 4.770097 2.452530 23 C 5.092841 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585697 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196325 6.728056 8.382724 6.642194 4.749247 27 C 5.240868 5.828158 7.095443 5.413751 4.134982 28 C 7.389636 7.851543 9.486560 7.721941 5.998567 29 C 6.605828 7.092798 8.365912 6.689894 5.523444 30 C 7.573392 8.018435 9.486862 7.750028 6.330100 31 C 8.950433 9.339397 10.787152 9.059961 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803462 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723113 38 H 3.238389 2.425684 2.756679 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673667 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652075 5.733253 3.432473 5.420568 7.063702 42 H 5.134675 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521931 7.245359 5.806327 3.512157 44 H 6.536843 4.481596 5.097805 7.349588 7.022895 45 H 6.384525 6.910179 8.652334 6.947109 4.881251 46 H 4.587797 5.228193 6.250648 4.655688 3.726502 47 H 8.329166 8.754217 10.470189 8.695972 6.895316 48 H 7.066106 7.518155 8.611252 7.018634 6.151547 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869516 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204955 2.430216 0.000000 21 C 3.819929 4.350353 6.851452 4.586996 5.043039 22 C 6.699125 7.350491 1.374835 8.050762 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949771 7.849330 1.474364 9.305397 9.220473 25 C 4.968106 4.412022 7.277514 5.652954 5.155874 26 C 9.166535 9.211351 2.517584 10.535605 10.578846 27 C 8.149312 7.629925 2.490562 9.457534 9.006047 28 C 10.362835 10.206869 3.789996 11.725427 11.588434 29 C 9.471370 8.799541 3.772762 10.763232 10.166387 30 C 10.507736 10.030181 4.287297 11.837061 11.409130 31 C 11.854681 11.249320 5.719157 13.170136 12.619371 32 H 2.750309 3.868178 4.322568 3.981730 4.836033 33 H 4.150496 4.513085 3.645930 5.486034 5.770867 34 H 2.900504 4.133675 4.816756 4.177750 5.128204 35 H 4.575485 3.871273 4.126971 5.598084 5.022784 36 H 3.379584 3.033851 5.371782 4.165156 3.876806 37 H 4.555274 4.658964 4.314247 5.519770 5.604957 38 H 4.048149 2.928878 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671133 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977910 3.405257 1.083817 42 H 3.743608 4.831210 7.126464 4.436118 5.401258 43 H 7.620536 8.392068 2.219117 8.960274 9.642026 44 H 5.858909 4.972194 7.981657 6.443622 5.626585 45 H 9.291589 9.603512 2.749709 10.661807 10.944227 46 H 7.388332 6.671860 2.678978 8.652677 8.037145 47 H 11.293555 11.236289 4.664379 12.664404 12.616299 48 H 9.807864 8.878742 4.639598 11.046382 10.213950 21 22 23 24 25 21 C 0.000000 22 C 6.937160 0.000000 23 C 5.124450 8.895829 0.000000 24 C 7.823501 2.545197 9.849465 0.000000 25 C 2.097995 7.725859 5.710424 7.944572 0.000000 26 C 8.875894 3.036608 11.154559 1.406974 9.068689 27 C 7.964757 3.786661 9.810875 1.406464 7.727229 28 C 9.900710 4.422827 12.261271 2.431890 9.876830 29 C 9.089887 4.971104 11.047637 2.432116 8.656168 30 C 10.004680 5.234984 12.220596 2.813104 9.695151 31 C 11.223675 6.643168 13.493552 4.244979 10.761145 32 H 4.988759 4.228143 4.855461 5.705233 6.083746 33 H 3.207798 3.877199 6.151043 4.659185 3.883484 34 H 2.656257 4.664656 5.118690 6.069857 4.152248 35 H 6.450333 4.888056 5.757586 4.935857 6.578029 36 H 6.207125 5.794874 4.349117 6.428273 6.649664 37 H 7.053425 4.630461 5.961328 5.385208 7.645657 38 H 3.705614 5.723547 5.158625 5.645206 3.174786 39 H 4.725276 7.342170 3.377251 7.482248 4.343362 40 H 5.098477 8.544139 2.165047 10.014389 6.399775 41 H 5.823982 9.489337 2.146608 9.898512 5.621760 42 H 1.080756 7.005835 5.207019 8.215625 3.156844 43 H 7.684400 1.079839 9.868441 2.952490 8.541115 44 H 3.142669 8.543816 6.312704 8.506353 1.081126 45 H 9.044421 2.739168 11.398093 2.167362 9.464709 46 H 7.355947 4.052179 8.908180 2.149809 7.012082 47 H 10.756774 5.081669 13.250625 3.414228 10.792868 48 H 9.401431 5.912175 11.199396 3.414594 8.738155 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831302 6.158580 8.101231 7.540695 8.419296 33 H 5.748480 4.955051 6.845147 6.191592 7.043439 34 H 7.105765 6.517338 8.320308 7.822377 8.644710 35 H 6.274524 4.732296 7.219803 5.922349 7.075723 36 H 7.724106 6.403921 8.788621 7.648996 8.763130 37 H 6.545852 5.588487 7.650713 6.845962 7.788860 38 H 6.976194 5.284914 7.825302 6.356797 7.562087 39 H 8.873770 7.083563 9.761689 8.160694 9.451007 40 H 11.185447 10.275717 12.424299 11.608920 12.626335 41 H 11.282033 9.554944 12.219788 10.638457 11.933705 42 H 9.200112 8.519062 10.305968 9.700997 10.541358 43 H 2.926828 4.330353 4.266013 5.333070 5.313737 44 H 9.627638 8.138489 10.322358 8.943355 10.013881 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877322 2.148380 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360247 3.261287 0.000000 34 H 10.004861 2.627892 1.778622 0.000000 35 H 8.321061 3.063828 4.280476 4.770096 0.000000 36 H 10.046846 2.501897 4.734407 4.553632 1.775594 37 H 9.103452 2.479984 4.867472 4.902671 1.773903 38 H 8.727069 4.050847 2.614621 3.474773 3.505338 39 H 10.601280 4.328446 4.554869 4.594172 3.571133 40 H 13.986252 4.506062 6.160590 4.657541 6.465946 41 H 13.081726 5.815113 6.625921 6.127891 5.585108 42 H 11.807055 4.952247 3.590985 2.557400 6.882579 43 H 6.651468 5.161604 4.726985 5.455463 5.940457 44 H 10.980876 7.016896 4.779593 5.204778 7.178612 45 H 4.589836 6.865260 5.949598 7.126941 6.738461 46 H 4.605448 5.591467 4.473893 6.014561 3.875129 47 H 2.681002 8.979102 7.730177 9.157805 8.238959 48 H 2.681836 8.067394 6.681207 8.342872 6.136875 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188715 4.731882 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546180 6.312419 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383239 4.731129 43 H 6.825908 5.584487 6.724306 8.405204 9.385451 44 H 7.340231 8.396047 3.701842 4.740042 7.225438 45 H 8.033192 6.757082 7.503318 9.377394 11.222585 46 H 5.574939 4.975921 4.378475 6.068893 9.523838 47 H 9.773763 8.564624 8.853803 10.817855 13.325061 48 H 7.894766 7.258434 6.438909 8.133605 11.950434 41 42 43 44 45 41 H 0.000000 42 H 6.271367 0.000000 43 H 10.535916 7.681636 0.000000 44 H 5.907862 4.172553 9.360539 0.000000 45 H 11.718147 9.246231 2.263638 10.105945 0.000000 46 H 8.539467 7.974202 4.802555 7.399698 4.301879 47 H 13.269391 11.114736 4.714018 11.244611 2.454477 48 H 10.582767 10.102279 6.354469 8.905876 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480097 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622138 0.0589930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2285898926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 328. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2434 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 328. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1481 492. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 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 0.000000504 -0.000002230 -0.000001568 2 9 0.000000334 -0.000002016 -0.000000495 3 9 -0.000000063 0.000000388 -0.000000084 4 8 -0.000000209 0.000001042 0.000000427 5 7 -0.000000223 -0.000000861 0.000002201 6 7 0.000000097 -0.000000072 -0.000001012 7 7 -0.000000372 0.000000146 0.000002740 8 7 -0.000000397 -0.000001111 0.000003964 9 7 -0.000000411 0.000002495 -0.000000008 10 6 -0.000000005 -0.000000064 0.000000060 11 6 0.000000223 -0.000000375 -0.000001224 12 6 0.000000014 -0.000001103 0.000000982 13 6 -0.000000026 0.000000050 0.000000045 14 6 0.000000184 0.000000749 -0.000002105 15 6 0.000000341 -0.000000684 -0.000001297 16 6 0.000000197 -0.000000902 -0.000000262 17 6 -0.000000180 0.000001148 0.000000281 18 6 0.000000193 -0.000000630 -0.000001179 19 6 0.000000139 -0.000000838 -0.000000282 20 6 -0.000000180 0.000001291 0.000000222 21 6 -0.000000189 -0.000001608 0.000002906 22 6 0.000000441 -0.000001850 -0.000001418 23 6 -0.000000031 0.000000283 -0.000000031 24 6 0.000000122 0.000000018 -0.000000895 25 6 -0.000000491 -0.000000015 0.000003795 26 6 0.000000207 -0.000000531 -0.000001049 27 6 -0.000000132 0.000001220 -0.000000509 28 6 0.000000099 0.000000083 -0.000000771 29 6 -0.000000293 0.000001886 -0.000000340 30 6 -0.000000178 0.000001299 -0.000000416 31 6 0.000000022 0.000002076 -0.000000344 32 1 0.000000355 -0.000001125 -0.000001546 33 1 0.000000008 -0.000001086 0.000001048 34 1 0.000000173 -0.000001968 0.000000686 35 1 0.000000042 0.000001500 -0.000001819 36 1 0.000000161 0.000000992 -0.000002139 37 1 0.000000345 0.000000485 -0.000003018 38 1 -0.000000315 0.000001072 0.000001308 39 1 -0.000000327 0.000001916 0.000000475 40 1 0.000000283 -0.000001612 -0.000000500 41 1 -0.000000347 0.000002142 0.000000416 42 1 -0.000000010 -0.000002482 0.000002579 43 1 0.000000564 -0.000002496 -0.000001569 44 1 -0.000000702 0.000000678 0.000004496 45 1 0.000000378 -0.000001462 -0.000001399 46 1 -0.000000170 0.000001659 -0.000000371 47 1 0.000000198 -0.000000319 -0.000000991 48 1 -0.000000372 0.000002823 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004496 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000030 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 87 DE= -4.09D-12 DEPred=-1.82D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00089 0.00241 0.00326 0.00474 0.00501 Eigenvalues --- 0.00734 0.00962 0.01301 0.01402 0.01473 Eigenvalues --- 0.01747 0.01779 0.01873 0.02002 0.02018 Eigenvalues --- 0.02081 0.02089 0.02112 0.02119 0.02130 Eigenvalues --- 0.02138 0.02147 0.02162 0.02182 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02258 0.02392 Eigenvalues --- 0.02445 0.02512 0.02897 0.03779 0.04267 Eigenvalues --- 0.04755 0.04901 0.05389 0.05516 0.05517 Eigenvalues --- 0.05621 0.05847 0.05878 0.06514 0.07212 Eigenvalues --- 0.08034 0.08252 0.08267 0.09413 0.12484 Eigenvalues --- 0.14192 0.15285 0.15356 0.15980 0.15991 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16019 Eigenvalues --- 0.16029 0.16080 0.16124 0.16213 0.17180 Eigenvalues --- 0.18124 0.18897 0.19828 0.20295 0.21971 Eigenvalues --- 0.22352 0.22716 0.22967 0.23918 0.23946 Eigenvalues --- 0.24062 0.24387 0.24865 0.24946 0.25012 Eigenvalues --- 0.25233 0.25425 0.25763 0.26033 0.26362 Eigenvalues --- 0.26761 0.27729 0.28523 0.29328 0.30666 Eigenvalues --- 0.31268 0.31659 0.32747 0.34278 0.34422 Eigenvalues --- 0.34547 0.34660 0.34725 0.34835 0.35129 Eigenvalues --- 0.35206 0.35437 0.35486 0.35505 0.35534 Eigenvalues --- 0.35623 0.35677 0.35733 0.35934 0.36081 Eigenvalues --- 0.36139 0.40848 0.41015 0.41434 0.41759 Eigenvalues --- 0.41965 0.42747 0.43956 0.44337 0.45012 Eigenvalues --- 0.45644 0.46135 0.46443 0.46864 0.47163 Eigenvalues --- 0.47177 0.48056 0.48595 0.49448 0.50609 Eigenvalues --- 0.51280 0.52943 0.53646 0.54973 0.59404 Eigenvalues --- 0.62091 0.63223 1.25575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.80936769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.89980321D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 -0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 -0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 -0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 0.00000 0.00000 0.00000 0.00000 2.62617 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R41 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 -0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 0.00000 0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A4 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A5 2.27600 0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 -0.00000 0.00000 -0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 0.00000 0.00000 1.87044 A10 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 0.00000 0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 0.00000 0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 -0.00000 0.00000 -0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 -0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A28 2.10926 0.00000 0.00000 -0.00000 -0.00000 2.10926 A29 2.02754 0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89607 0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A36 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A37 2.10678 -0.00000 0.00000 0.00000 0.00000 2.10678 A38 2.19722 -0.00000 0.00000 -0.00000 -0.00000 2.19722 A39 2.08116 -0.00000 0.00000 -0.00000 -0.00000 2.08115 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2.10459 A59 2.25134 0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A61 2.08476 0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 -0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A64 2.08811 -0.00000 0.00000 -0.00000 -0.00000 2.08811 A65 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A66 2.00372 0.00000 0.00000 0.00000 0.00000 2.00372 A67 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A68 2.15642 0.00000 0.00000 0.00000 0.00000 2.15642 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A71 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A72 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A75 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A76 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A77 2.09160 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.323060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759264 -1.788605 2.573338 2 9 0 -3.574820 -1.117909 1.751762 3 9 0 -7.052540 -1.122881 -1.405418 4 8 0 -0.882028 0.262059 -1.288562 5 7 0 -2.111508 2.063641 0.702088 6 7 0 1.548882 -1.025121 0.243740 7 7 0 -1.791320 2.766979 -0.420141 8 7 0 -3.438907 3.816358 0.722267 9 7 0 8.657586 1.019051 -1.649288 10 6 0 -1.570866 -0.221838 -0.151410 11 6 0 -0.894435 -1.581155 0.257388 12 6 0 -1.432242 0.809492 1.004708 13 6 0 -3.057709 -0.467875 -0.480328 14 6 0 -0.816472 -2.551474 -0.935737 15 6 0 0.477238 -1.408277 0.870478 16 6 0 -3.986466 -0.899727 0.471614 17 6 0 -3.548639 -0.270467 -1.777061 18 6 0 2.662383 -0.996683 1.066529 19 6 0 -5.327287 -1.127112 0.195717 20 6 0 -4.886914 -0.485104 -2.106422 21 6 0 -3.094693 2.706123 1.362917 22 6 0 2.421635 -1.379267 2.364928 23 6 0 -5.754499 -0.909996 -1.108750 24 6 0 3.956496 -0.572111 0.501941 25 6 0 -2.618367 3.803193 -0.360780 26 6 0 5.141232 -0.601729 1.260292 27 6 0 4.020718 -0.122629 -0.829218 28 6 0 6.349501 -0.193955 0.713170 29 6 0 5.224545 0.287063 -1.387255 30 6 0 6.400548 0.255133 -0.618698 31 6 0 7.645243 0.676357 -1.187532 32 1 0 -1.536838 -2.021085 1.024864 33 1 0 -0.372166 1.022294 1.156662 34 1 0 -1.858028 0.424839 1.930457 35 1 0 -0.164092 -2.148547 -1.711258 36 1 0 -1.808304 -2.720582 -1.361869 37 1 0 -0.415538 -3.514104 -0.607283 38 1 0 -1.063164 1.220977 -1.357158 39 1 0 -2.850953 0.053125 -2.539709 40 1 0 -6.007482 -1.459893 0.969961 41 1 0 -5.254754 -0.328900 -3.113871 42 1 0 -3.515342 2.339376 2.288435 43 1 0 3.110590 -1.440072 3.194202 44 1 0 -2.621746 4.570505 -1.122393 45 1 0 5.125928 -0.950554 2.287063 46 1 0 3.111248 -0.098451 -1.417142 47 1 0 7.255711 -0.222464 1.308095 48 1 0 5.260969 0.632820 -2.414554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461961 0.000000 3 F 8.791926 4.697057 0.000000 4 O 4.670474 4.289407 6.325104 0.000000 5 N 5.155842 3.655867 6.245743 2.952966 0.000000 6 N 2.575545 5.341823 8.758639 3.148667 4.811341 7 N 6.018283 4.794829 6.616813 2.802783 1.362571 8 N 7.243390 5.042353 6.479311 4.818101 2.198729 9 N 9.386000 12.874995 15.857346 9.576398 11.072196 10 C 3.912610 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103581 6.395091 2.405733 3.868277 12 C 3.743448 2.977181 6.413308 2.421054 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949911 14 C 3.921545 4.109288 6.414829 2.836327 5.065459 15 C 1.767462 4.156940 7.871386 3.049439 4.334072 16 C 5.265862 1.362291 3.601924 3.753066 3.514276 17 C 6.307831 3.629247 3.625197 2.762794 3.695887 18 C 2.553327 6.275902 10.025277 4.437762 5.682292 19 C 6.567858 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699650 21 C 6.043234 3.873621 6.163563 4.230801 1.347639 22 C 1.724666 6.033387 10.200061 5.191929 5.930265 23 C 7.533846 3.602327 1.348422 5.014681 5.039150 24 C 3.999105 7.653801 11.186610 5.226189 6.618756 25 C 7.161399 5.440118 6.709648 4.051578 2.100627 26 C 4.725930 8.745145 12.492626 6.597155 7.747131 27 C 4.998994 8.083578 11.133263 4.939220 6.687965 28 C 6.103596 10.021203 13.600221 7.517306 8.757028 29 C 6.319290 9.447550 12.357795 6.107422 7.831939 30 C 6.796326 10.344674 13.546344 7.313321 8.801720 31 C 8.224165 11.736637 14.809104 8.537927 10.034412 32 H 2.779190 2.344671 6.093933 3.315639 4.137563 33 H 3.344885 3.897641 7.469500 2.610946 2.077584 34 H 3.487527 2.315033 6.364469 3.367663 2.063690 35 H 4.397715 4.968681 6.971101 2.550514 5.230602 36 H 4.790286 3.922224 5.482386 3.124022 5.219257 37 H 3.804452 4.613882 7.099632 3.865380 5.975116 38 H 5.275189 4.630787 6.431845 0.978284 2.459594 39 H 6.524484 4.506887 4.508098 2.342155 3.885641 40 H 6.961876 2.577986 2.616896 5.859721 5.259816 41 H 8.404968 5.207600 2.604084 4.775115 5.492339 42 H 5.949256 3.499196 6.176046 4.903519 2.136183 43 H 2.456763 6.846834 11.160033 6.239665 6.764389 44 H 8.094933 6.444158 7.219881 4.649402 3.142203 45 H 4.455563 8.718805 12.727105 7.095848 7.998625 46 H 4.930759 7.468919 10.215292 4.011577 6.036801 47 H 6.801284 10.876537 14.591091 8.555710 9.661176 48 H 7.141969 9.924435 12.478916 6.256335 8.131059 6 7 8 9 10 6 N 0.000000 7 N 5.096834 0.000000 8 N 6.967564 2.262926 0.000000 9 N 7.635173 10.665163 12.640188 0.000000 10 C 3.245649 3.008960 4.534304 10.411757 0.000000 11 C 2.505825 4.491070 5.985281 10.081548 1.572392 12 C 3.582175 2.447628 3.625978 10.435145 1.555464 13 C 4.696326 3.474426 4.466116 11.866994 1.542537 14 C 3.052182 5.431584 7.083461 10.149659 2.571280 15 C 1.299242 4.923902 6.531077 8.897147 2.578105 16 C 5.541456 4.365618 4.754377 12.963487 2.585114 17 C 5.535148 3.762376 4.791744 12.274817 2.560604 18 C 1.384802 6.017542 7.778792 6.883408 4.472601 19 C 6.877094 5.295874 5.318000 14.268383 3.879526 20 C 6.872725 4.796070 5.347969 13.635429 3.858439 21 C 6.061150 2.209475 1.327229 12.248904 3.631555 22 C 2.320896 6.534291 8.002425 7.794418 4.859184 23 C 7.428450 5.449873 5.572522 14.550657 4.346590 24 C 2.463431 6.710972 8.602278 5.409236 5.576853 25 C 6.406562 1.327129 1.358841 11.685838 4.164370 26 C 3.757342 7.888747 9.665803 4.843277 6.869461 27 C 2.841778 6.503611 8.577221 4.845255 5.633389 28 C 4.894603 8.736389 10.578072 3.518502 7.967464 29 C 4.229949 7.503843 9.589651 3.519977 6.925598 30 C 5.091317 8.570618 10.549662 2.596134 7.999331 31 C 6.489159 9.695789 11.677556 1.164258 9.317563 32 H 3.335231 5.007830 6.146964 10.969038 2.149900 33 H 2.952247 2.746676 4.171377 9.455675 2.166980 34 H 4.068714 3.318942 3.932086 11.124109 2.198823 35 H 2.831674 5.336407 7.226793 9.373341 2.850323 36 H 4.089409 5.567806 7.052239 11.117659 2.786630 37 H 3.283020 6.432713 8.040157 10.195923 3.518752 38 H 3.798765 1.948932 4.087073 9.727234 1.947641 39 H 5.316837 3.602832 5.014788 11.583279 2.723637 40 H 7.603622 6.129833 5.873479 15.101982 4.740655 41 H 7.618907 5.369918 5.932657 14.054010 4.728495 42 H 6.414592 3.239055 2.154112 12.861925 4.036539 43 H 3.363978 7.402126 8.754223 7.763752 5.881603 44 H 7.111364 2.106056 2.153894 11.836967 5.001371 45 H 4.120193 8.306463 9.926149 5.643299 7.164093 46 H 2.461348 5.765403 7.925107 5.662559 4.851752 47 H 5.860461 9.683612 11.446839 3.500390 8.946430 48 H 4.857456 7.633289 9.780715 3.503115 7.247498 11 12 13 14 15 11 C 0.000000 12 C 2.561819 0.000000 13 C 2.542315 2.545415 0.000000 14 C 1.539852 3.929451 3.093853 0.000000 15 C 1.512367 2.929613 3.899343 2.498599 0.000000 16 C 3.173467 3.119243 1.398313 3.841584 4.510252 17 C 3.591891 3.658372 1.400535 3.657261 4.950936 18 C 3.694222 4.475717 5.949105 4.304518 2.232197 19 C 4.456471 4.424509 2.458174 4.863790 5.850374 20 C 4.767474 4.825957 2.447544 4.712630 6.203894 21 C 4.944095 2.547404 3.670583 6.173850 5.470784 22 C 3.934312 4.636080 6.240940 4.770094 2.452530 23 C 5.092839 5.109329 2.804116 5.206582 6.557452 24 C 4.960798 5.585705 7.083416 5.363396 3.597253 25 C 5.687291 3.497670 4.295269 6.630173 6.185320 26 C 6.196320 6.728108 8.382739 6.642160 4.749244 27 C 5.240872 5.828113 7.095424 5.413782 4.134985 28 C 7.389633 7.851587 9.486572 7.721914 5.998565 29 C 6.605832 7.092759 8.365894 6.689921 5.523446 30 C 7.573391 8.018438 9.486859 7.750028 6.330100 31 C 8.950434 9.339399 10.787149 9.059962 7.743474 32 H 1.093270 2.832581 2.644071 2.155039 2.110894 33 H 2.803464 1.091850 3.480299 4.165016 2.590572 34 H 2.784184 1.089157 2.836909 4.261261 3.152354 35 H 2.175063 4.211255 3.565511 1.090588 2.761279 36 H 2.180698 4.266560 2.722649 1.092665 3.453871 37 H 2.171011 4.725006 4.034439 1.093292 2.723111 38 H 3.238390 2.425685 2.756676 3.803924 3.774675 39 H 3.784519 3.892008 2.134301 3.673660 4.984168 40 H 5.163885 5.107263 3.433453 5.636472 6.485689 41 H 5.652071 5.733256 3.432473 5.420558 7.063698 42 H 5.134673 2.885794 3.969399 6.449775 5.656519 43 H 4.968402 5.521933 7.245360 5.806327 3.512157 44 H 6.536843 4.481595 5.097802 7.349588 7.022896 45 H 6.384514 6.910267 8.652360 6.947050 4.881244 46 H 4.587806 5.228099 6.250610 4.655755 3.726507 47 H 8.329160 8.754285 10.470210 8.695930 6.895313 48 H 7.066114 7.518087 8.611223 7.018683 6.151552 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676116 6.869512 0.000000 19 C 1.387669 2.790929 8.038045 0.000000 20 C 2.762062 1.394821 8.204951 2.430216 0.000000 21 C 3.819926 4.350357 6.851463 4.586995 5.043044 22 C 6.699132 7.350489 1.374835 8.050768 8.614371 23 C 2.371412 2.391956 8.693863 1.389707 1.388736 24 C 7.949774 7.849325 1.474364 9.305398 9.220468 25 C 4.968102 4.412025 7.277523 5.652950 5.155877 26 C 9.166553 9.211358 2.517584 10.535618 10.578851 27 C 8.149297 7.629904 2.490562 9.457520 9.006028 28 C 10.362850 10.206874 3.789996 11.725439 11.588437 29 C 9.471356 8.799520 3.772762 10.763218 10.166368 30 C 10.507737 10.030174 4.287296 11.837060 11.409122 31 C 11.854681 11.249312 5.719156 13.170134 12.619362 32 H 2.750311 3.868177 4.322568 3.981731 4.836031 33 H 4.150497 4.513086 3.645940 5.486036 5.770868 34 H 2.900508 4.133679 4.816763 4.177755 5.128210 35 H 4.575481 3.871263 4.126966 5.598078 5.022772 36 H 3.379580 3.033845 5.371778 4.165149 3.876797 37 H 4.555273 4.658958 4.314239 5.519767 5.604950 38 H 4.048146 2.928876 4.967089 5.109569 4.253607 39 H 3.356394 1.083103 6.671127 3.873984 2.150015 40 H 2.155607 3.873857 8.682768 1.082987 3.416141 41 H 3.845789 2.168249 8.977903 3.405257 1.083817 42 H 3.743606 4.831215 7.126474 4.436118 5.401265 43 H 7.620543 8.392066 2.219116 8.960281 9.642025 44 H 5.858904 4.972195 7.981665 6.443617 5.626587 45 H 9.291618 9.603527 2.749706 10.661829 10.944238 46 H 7.388301 6.671824 2.678978 8.652649 8.037114 47 H 11.293579 11.236301 4.664378 12.664423 12.616308 48 H 9.807840 8.878712 4.639598 11.046359 10.213923 21 22 23 24 25 21 C 0.000000 22 C 6.937169 0.000000 23 C 5.124453 8.895832 0.000000 24 C 7.823514 2.545196 9.849463 0.000000 25 C 2.097994 7.725866 5.710424 7.944583 0.000000 26 C 8.875972 3.036609 11.154567 1.406973 9.068770 27 C 7.964695 3.786657 9.810859 1.406464 7.727157 28 C 9.900779 4.422826 12.261277 2.431890 9.876903 29 C 9.089831 4.971100 11.047621 2.432116 8.656101 30 C 10.004686 5.234981 12.220591 2.813104 9.695157 31 C 11.223679 6.643165 13.493547 4.244979 10.761148 32 H 4.988757 4.228145 4.855460 5.705234 6.083744 33 H 3.207799 3.877206 6.151045 4.659196 3.883484 34 H 2.656257 4.664663 5.118697 6.069864 4.152248 35 H 6.450333 4.888054 5.757576 4.935852 6.578029 36 H 6.207124 5.794871 4.349109 6.428269 6.649664 37 H 7.053424 4.630456 5.961322 5.385200 7.645656 38 H 3.705614 5.723549 5.158622 5.645210 3.174787 39 H 4.725283 7.342166 3.377251 7.482240 4.343368 40 H 5.098475 8.544148 2.165047 10.014393 6.399770 41 H 5.823990 9.489334 2.146608 9.898504 5.621765 42 H 1.080756 7.005845 5.207025 8.215637 3.156844 43 H 7.684405 1.079839 9.868444 2.952488 8.541117 44 H 3.142668 8.543822 6.312703 8.506364 1.081126 45 H 9.044553 2.739170 11.398109 2.167361 9.464845 46 H 7.355819 4.052174 8.908153 2.149809 7.011934 47 H 10.756881 5.081670 13.250638 3.414228 10.792982 48 H 9.401327 5.912171 11.199372 3.414594 8.738031 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794151 0.000000 29 C 2.793993 1.388688 2.430780 0.000000 30 C 2.418820 2.418804 1.406470 1.405234 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431876 32 H 6.831297 6.158586 8.101228 7.540701 8.419296 33 H 5.748543 4.954997 6.845199 6.191547 7.043443 34 H 7.105815 6.517298 8.320349 7.822342 8.644712 35 H 6.274489 4.732332 7.219776 5.922379 7.075723 36 H 7.724075 6.403950 8.788596 7.649023 8.763129 37 H 6.545797 5.588535 7.650668 6.846003 7.788857 38 H 6.976233 5.284869 7.825336 6.356759 7.562087 39 H 8.873775 7.083539 9.761692 8.160671 9.450998 40 H 11.185463 10.275705 12.424313 11.608909 12.626336 41 H 11.282033 9.554924 12.219787 10.638436 11.933694 42 H 9.200188 8.519004 10.306035 9.700944 10.541364 43 H 2.926830 4.330346 4.266013 5.333062 5.313732 44 H 9.627722 8.138414 10.322434 8.943283 10.013887 45 H 1.084515 3.408542 2.132302 3.878406 3.394376 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413374 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822500 0.000000 33 H 8.360249 3.261287 0.000000 34 H 10.004862 2.627890 1.778622 0.000000 35 H 8.321062 3.063828 4.280478 4.770096 0.000000 36 H 10.046848 2.501896 4.734408 4.553631 1.775594 37 H 9.103452 2.479984 4.867473 4.902670 1.773903 38 H 8.727069 4.050847 2.614621 3.474774 3.505339 39 H 10.601270 4.328444 4.554870 4.594177 3.571122 40 H 13.986252 4.506064 6.160593 4.657547 6.465941 41 H 13.081714 5.815111 6.625923 6.127897 5.585095 42 H 11.807059 4.952243 3.590985 2.557399 6.882577 43 H 6.651462 5.161608 4.726987 5.455466 5.940456 44 H 10.980879 7.016894 4.779592 5.204777 7.178613 45 H 4.589837 6.865248 5.949703 7.127026 6.738402 46 H 4.605449 5.591477 4.473780 6.014479 3.875209 47 H 2.681002 8.979096 7.730256 9.157869 8.238917 48 H 2.681835 8.067403 6.681129 8.342810 6.136930 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011377 4.837636 0.000000 39 H 3.188711 4.731875 2.441003 0.000000 40 H 4.965870 6.162574 6.086775 4.956883 0.000000 41 H 4.546171 6.312410 4.801832 2.500773 4.303885 42 H 6.468530 7.228914 4.533690 5.383246 4.731129 43 H 6.825908 5.584486 6.724305 8.405200 9.385461 44 H 7.340231 8.396046 3.701842 4.740047 7.225431 45 H 8.033137 6.756987 7.503382 9.377406 11.222611 46 H 5.575000 4.976020 4.378378 6.068853 9.523814 47 H 9.773723 8.564556 8.853856 10.817865 13.325083 48 H 7.894813 7.258508 6.438840 8.133572 11.950413 41 42 43 44 45 41 H 0.000000 42 H 6.271376 0.000000 43 H 10.535914 7.681642 0.000000 44 H 5.907866 4.172553 9.360540 0.000000 45 H 11.718153 9.246361 2.263651 10.106084 0.000000 46 H 8.539437 7.974083 4.802546 7.399543 4.301878 47 H 13.269395 11.114840 4.714021 11.244731 2.454480 48 H 10.582740 10.102182 6.354460 8.905742 4.962914 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622138 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2286798651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3138. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3092 378. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 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 0.000000480 -0.000002342 -0.000001663 2 9 0.000000343 -0.000001999 -0.000000486 3 9 -0.000000200 0.000000374 -0.000000129 4 8 -0.000000162 0.000000987 0.000000352 5 7 -0.000000516 -0.000000886 0.000002434 6 7 -0.000000043 -0.000000042 -0.000000735 7 7 -0.000000336 0.000000413 0.000002759 8 7 -0.000000235 -0.000001231 0.000003840 9 7 -0.000000527 0.000002472 0.000000053 10 6 -0.000000038 -0.000000289 0.000000215 11 6 0.000000122 -0.000000081 -0.000001226 12 6 0.000000101 -0.000001255 0.000000803 13 6 -0.000000044 0.000000078 -0.000000158 14 6 0.000000214 0.000000648 -0.000002158 15 6 0.000000495 -0.000000697 -0.000001437 16 6 0.000000296 -0.000000918 -0.000000061 17 6 -0.000000219 0.000001198 0.000000248 18 6 0.000000374 -0.000000743 -0.000001138 19 6 -0.000000139 -0.000000842 -0.000000498 20 6 -0.000000312 0.000001264 0.000000259 21 6 0.000000040 -0.000001661 0.000002899 22 6 0.000000348 -0.000001783 -0.000001399 23 6 0.000000315 0.000000318 0.000000128 24 6 0.000000158 0.000000016 -0.000000899 25 6 -0.000000605 0.000000024 0.000003678 26 6 0.000000298 -0.000000443 -0.000001210 27 6 -0.000000111 0.000001242 -0.000000547 28 6 -0.000000162 0.000000134 -0.000000936 29 6 -0.000000071 0.000001803 -0.000000113 30 6 -0.000000098 0.000001348 -0.000000480 31 6 -0.000000075 0.000002009 -0.000000338 32 1 0.000000404 -0.000001134 -0.000001456 33 1 0.000000041 -0.000001061 0.000001060 34 1 0.000000061 -0.000002020 0.000000720 35 1 0.000000034 0.000001524 -0.000001788 36 1 0.000000147 0.000000977 -0.000002164 37 1 0.000000340 0.000000460 -0.000003039 38 1 -0.000000275 0.000001205 0.000001292 39 1 -0.000000283 0.000001921 0.000000498 40 1 0.000000342 -0.000001616 -0.000000467 41 1 -0.000000340 0.000002145 0.000000433 42 1 -0.000000057 -0.000002459 0.000002630 43 1 0.000000592 -0.000002457 -0.000001594 44 1 -0.000000723 0.000000717 0.000004495 45 1 0.000000388 -0.000001437 -0.000001302 46 1 -0.000000176 0.000001617 -0.000000404 47 1 0.000000201 -0.000000285 -0.000000950 48 1 -0.000000388 0.000002787 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004495 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000066 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 88 DE= -1.96D-11 DEPred=-2.32D-11 R= 8.42D-01 Trust test= 8.42D-01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00240 0.00344 0.00448 0.00499 Eigenvalues --- 0.00741 0.00961 0.01299 0.01405 0.01472 Eigenvalues --- 0.01746 0.01782 0.01875 0.02002 0.02018 Eigenvalues --- 0.02081 0.02089 0.02113 0.02119 0.02129 Eigenvalues --- 0.02139 0.02147 0.02162 0.02184 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02258 0.02392 Eigenvalues --- 0.02445 0.02504 0.02898 0.03779 0.04300 Eigenvalues --- 0.04760 0.04915 0.05398 0.05516 0.05518 Eigenvalues --- 0.05621 0.05838 0.05873 0.06519 0.07213 Eigenvalues --- 0.08021 0.08254 0.08305 0.09410 0.12492 Eigenvalues --- 0.14196 0.15281 0.15348 0.15978 0.15993 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16019 Eigenvalues --- 0.16033 0.16079 0.16125 0.16214 0.17180 Eigenvalues --- 0.18131 0.18867 0.19834 0.20142 0.21970 Eigenvalues --- 0.22352 0.22715 0.23032 0.23910 0.23974 Eigenvalues --- 0.24067 0.24390 0.24874 0.24949 0.25013 Eigenvalues --- 0.25231 0.25424 0.25765 0.26035 0.26361 Eigenvalues --- 0.26787 0.27709 0.28535 0.29310 0.30704 Eigenvalues --- 0.31259 0.31662 0.32633 0.34264 0.34421 Eigenvalues --- 0.34547 0.34655 0.34728 0.34834 0.35131 Eigenvalues --- 0.35222 0.35437 0.35493 0.35509 0.35534 Eigenvalues --- 0.35624 0.35679 0.35733 0.35934 0.36082 Eigenvalues --- 0.36122 0.40814 0.41048 0.41514 0.41732 Eigenvalues --- 0.41980 0.42743 0.43955 0.44325 0.45048 Eigenvalues --- 0.45650 0.46147 0.46473 0.46873 0.47160 Eigenvalues --- 0.47182 0.48082 0.48639 0.49475 0.50710 Eigenvalues --- 0.51281 0.52989 0.53662 0.54970 0.59387 Eigenvalues --- 0.62006 0.63232 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.34355103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.44536 0.55464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 -0.00000 3.25915 R3 2.57436 0.00000 -0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 0.00000 2.50810 R14 2.56784 -0.00000 -0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.792482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788632 2.573324 2 9 0 -3.574814 -1.117920 1.751760 3 9 0 -7.052548 -1.122863 -1.405405 4 8 0 -0.882030 0.262058 -1.288567 5 7 0 -2.111500 2.063636 0.702093 6 7 0 1.548881 -1.025124 0.243734 7 7 0 -1.791311 2.766978 -0.420133 8 7 0 -3.438893 3.816357 0.722281 9 7 0 8.657585 1.019060 -1.649281 10 6 0 -1.570866 -0.221842 -0.151415 11 6 0 -0.894436 -1.581161 0.257376 12 6 0 -1.432238 0.809483 1.004706 13 6 0 -3.057710 -0.467874 -0.480329 14 6 0 -0.816474 -2.551474 -0.935754 15 6 0 0.477238 -1.408288 0.870467 16 6 0 -3.986465 -0.899729 0.471614 17 6 0 -3.548646 -0.270456 -1.777058 18 6 0 2.662381 -0.996689 1.066525 19 6 0 -5.327288 -1.127108 0.195723 20 6 0 -4.886923 -0.485087 -2.106415 21 6 0 -3.094682 2.706118 1.362926 22 6 0 2.421633 -1.379286 2.364920 23 6 0 -5.754505 -0.909983 -1.108742 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618355 3.803195 -0.360767 26 6 0 5.141218 -0.601666 1.260313 27 6 0 4.020728 -0.122685 -0.829237 28 6 0 6.349486 -0.193891 0.713193 29 6 0 5.224556 0.287008 -1.387272 30 6 0 6.400546 0.255138 -0.618694 31 6 0 7.645242 0.676364 -1.187527 32 1 0 -1.536838 -2.021095 1.024850 33 1 0 -0.372161 1.022282 1.156661 34 1 0 -1.858024 0.424827 1.930454 35 1 0 -0.164093 -2.148544 -1.711272 36 1 0 -1.808307 -2.720578 -1.361888 37 1 0 -0.415542 -3.514107 -0.607305 38 1 0 -1.063161 1.220978 -1.357157 39 1 0 -2.850962 0.053139 -2.539707 40 1 0 -6.007480 -1.459893 0.969967 41 1 0 -5.254768 -0.328876 -3.113861 42 1 0 -3.515331 2.339369 2.288444 43 1 0 3.110587 -1.440102 3.194194 44 1 0 -2.621733 4.570510 -1.122377 45 1 0 5.125904 -0.950440 2.287102 46 1 0 3.111267 -0.098553 -1.417178 47 1 0 7.255686 -0.222351 1.308135 48 1 0 5.260988 0.632720 -2.414586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461954 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155846 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758641 3.148669 4.811333 7 N 6.018287 4.794834 6.616815 2.802783 1.362572 8 N 7.243394 5.042359 6.479309 4.818100 2.198728 9 N 9.386002 12.874989 15.857351 9.576399 11.072186 10 C 3.912611 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743452 2.977181 6.413306 2.421055 1.458038 13 C 5.063444 2.381633 4.152530 2.433030 2.949912 14 C 3.921543 4.109288 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265857 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025279 4.437765 5.682284 19 C 6.567853 2.343609 2.353752 4.888069 4.558350 20 C 7.448394 4.124030 2.363918 4.155269 4.699646 21 C 6.043237 3.873627 6.163559 4.230800 1.347638 22 C 1.724666 6.033378 10.200059 5.191933 5.930262 23 C 7.533842 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186613 5.226191 6.618744 25 C 7.161404 5.440124 6.709648 4.051578 2.100627 26 C 4.725931 8.745127 12.492623 6.597146 7.747088 27 C 4.998995 8.083581 11.133273 4.939236 6.687989 28 C 6.103597 10.021187 13.600220 7.517298 8.756988 29 C 6.319291 9.447553 12.357805 6.107435 7.831958 30 C 6.796327 10.344668 13.546348 7.313323 8.801709 31 C 8.224167 11.736631 14.809109 8.537929 10.034401 32 H 2.779188 2.344668 6.093933 3.315639 4.137565 33 H 3.344889 3.897640 7.469499 2.610948 2.077584 34 H 3.487530 2.315031 6.364463 3.367663 2.063690 35 H 4.397713 4.968682 6.971112 2.550513 5.230601 36 H 4.790284 3.922227 5.482395 3.124017 5.219258 37 H 3.804449 4.613881 7.099638 3.865379 5.975116 38 H 5.275192 4.630789 6.431849 0.978284 2.459593 39 H 6.524486 4.506887 4.508098 2.342155 3.885637 40 H 6.961869 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492335 42 H 5.949260 3.499202 6.176040 4.903519 2.136183 43 H 2.456763 6.846825 11.160030 6.239671 6.764388 44 H 8.094937 6.444165 7.219883 4.649402 3.142203 45 H 4.455564 8.718780 12.727098 7.095833 7.998558 46 H 4.930760 7.468933 10.215307 4.011609 6.036859 47 H 6.801284 10.876515 14.591086 8.555697 9.661119 48 H 7.141970 9.924444 12.478930 6.256356 8.131101 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967556 2.262925 0.000000 9 N 7.635173 10.665151 12.640172 0.000000 10 C 3.245648 3.008962 4.534305 10.411755 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435137 1.555464 13 C 4.696326 3.474429 4.466117 11.866995 1.542537 14 C 3.052187 5.431584 7.083461 10.149661 2.571280 15 C 1.299241 4.923901 6.531075 8.897147 2.578105 16 C 5.541454 4.365622 4.754380 12.963485 2.585114 17 C 5.535152 3.762376 4.791740 12.274822 2.560604 18 C 1.384802 6.017534 7.778783 6.883409 4.472600 19 C 6.877093 5.295878 5.318002 14.268383 3.879526 20 C 6.872729 4.796070 5.347965 13.635436 3.858439 21 C 6.061141 2.209475 1.327229 12.248891 3.631556 22 C 2.320896 6.534288 8.002420 7.794420 4.859184 23 C 7.428452 5.449874 5.572521 14.550660 4.346590 24 C 2.463430 6.710961 8.602264 5.409236 5.576851 25 C 6.406554 1.327129 1.358841 11.685824 4.164370 26 C 3.757344 7.888702 9.665749 4.843277 6.869448 27 C 2.841775 6.503639 8.577249 4.845255 5.633400 28 C 4.894604 8.736347 10.578021 3.518502 7.967453 29 C 4.229947 7.503865 9.589674 3.519977 6.925607 30 C 5.091316 8.570606 10.549647 2.596134 7.999329 31 C 6.489159 9.695777 11.677541 1.164258 9.317561 32 H 3.335231 5.007832 6.146967 10.969038 2.149900 33 H 2.952238 2.746676 4.171377 9.455666 2.166981 34 H 4.068708 3.318943 3.932086 11.124102 2.198823 35 H 2.831678 5.336406 7.226793 9.373342 2.850324 36 H 4.089413 5.567806 7.052240 11.117660 2.786629 37 H 3.283027 6.432713 8.040158 10.195928 3.518752 38 H 3.798761 1.948931 4.087072 9.727230 1.947641 39 H 5.316843 3.602829 5.014782 11.583286 2.723637 40 H 7.603620 6.129836 5.873482 15.101980 4.740655 41 H 7.618913 5.369917 5.932650 14.054020 4.728495 42 H 6.414585 3.239055 2.154112 12.861912 4.036540 43 H 3.363978 7.402127 8.754222 7.763756 5.881604 44 H 7.111357 2.106056 2.153894 11.836952 5.001372 45 H 4.120197 8.306394 9.926065 5.643298 7.164074 46 H 2.461343 5.765470 7.925175 5.662558 4.851776 47 H 5.860462 9.683551 11.446764 3.500390 8.946414 48 H 4.857453 7.633337 9.780767 3.503115 7.247514 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591894 3.658369 1.400535 3.657267 4.950938 18 C 3.694223 4.475710 5.949105 4.304522 2.232197 19 C 4.456472 4.424507 2.458174 4.863795 5.850373 20 C 4.767476 4.825954 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636077 6.240938 4.770096 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585696 7.083416 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196323 6.728075 8.382730 6.642180 4.749245 27 C 5.240870 5.828131 7.095434 5.413768 4.134983 28 C 7.389635 7.851558 9.486565 7.721931 5.998566 29 C 6.605830 7.092773 8.365902 6.689909 5.523444 30 C 7.573392 8.018430 9.486860 7.750031 6.330100 31 C 8.950434 9.339392 10.787149 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761279 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803923 3.774675 39 H 3.784522 3.892005 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420566 7.063702 42 H 5.134675 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521933 7.245360 5.806327 3.512157 44 H 6.536843 4.481596 5.097805 7.349588 7.022895 45 H 6.384520 6.910216 8.652346 6.947084 4.881248 46 H 4.587801 5.228144 6.250630 4.655722 3.726504 47 H 8.329163 8.754243 10.470198 8.695955 6.895315 48 H 7.066110 7.518117 8.611237 7.018660 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851453 4.586995 5.043040 22 C 6.699126 7.350491 1.374835 8.050763 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849329 1.474364 9.305396 9.220472 25 C 4.968106 4.412023 7.277514 5.652954 5.155875 26 C 9.166541 9.211355 2.517584 10.535609 10.578849 27 C 8.149303 7.629916 2.490562 9.457527 9.006040 28 C 10.362840 10.206872 3.789996 11.725431 11.588437 29 C 9.471362 8.799533 3.772762 10.763225 10.166380 30 C 10.507734 10.030179 4.287296 11.837059 11.409128 31 C 11.854679 11.249317 5.719157 13.170134 12.619369 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150495 4.513086 3.645931 5.486034 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128205 35 H 4.575485 3.871272 4.126970 5.598084 5.022783 36 H 3.379585 3.033850 5.371781 4.165156 3.876805 37 H 4.555274 4.658963 4.314246 5.519770 5.604956 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743607 4.831211 7.126465 4.436117 5.401259 43 H 7.620537 8.392068 2.219116 8.960275 9.642026 44 H 5.858909 4.972195 7.981657 6.443622 5.626586 45 H 9.291600 9.603520 2.749708 10.661815 10.944233 46 H 7.388316 6.671845 2.678978 8.652664 8.037132 47 H 11.293563 11.236296 4.664379 12.664411 12.616304 48 H 9.807851 8.878729 4.639598 11.046371 10.213940 21 22 23 24 25 21 C 0.000000 22 C 6.937164 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823500 2.545196 9.849464 0.000000 25 C 2.097995 7.725862 5.710424 7.944570 0.000000 26 C 8.875923 3.036609 11.154562 1.406973 9.068719 27 C 7.964720 3.786659 9.810868 1.406464 7.727187 28 C 9.900733 4.422827 12.261274 2.431890 9.876854 29 C 9.089851 4.971102 11.047630 2.432116 8.656126 30 C 10.004672 5.234983 12.220594 2.813104 9.695143 31 C 11.223665 6.643167 13.493551 4.244979 10.761134 32 H 4.988759 4.228144 4.855460 5.705233 6.083746 33 H 3.207798 3.877203 6.151043 4.659184 3.883484 34 H 2.656257 4.664659 5.118690 6.069856 4.152248 35 H 6.450333 4.888055 5.757585 4.935857 6.578028 36 H 6.207125 5.794873 4.349117 6.428273 6.649664 37 H 7.053425 4.630459 5.961327 5.385208 7.645657 38 H 3.705614 5.723549 5.158625 5.645205 3.174786 39 H 4.725278 7.342171 3.377251 7.482247 4.343363 40 H 5.098476 8.544140 2.165047 10.014389 6.399774 41 H 5.823983 9.489337 2.146608 9.898511 5.621762 42 H 1.080756 7.005839 5.207020 8.215624 3.156844 43 H 7.684402 1.079839 9.868441 2.952489 8.541117 44 H 3.142669 8.543819 6.312705 8.506352 1.081126 45 H 9.044476 2.739169 11.398100 2.167361 9.464766 46 H 7.355879 4.052177 8.908168 2.149809 7.012004 47 H 10.756814 5.081670 13.250630 3.414228 10.792912 48 H 9.401372 5.912173 11.199386 3.414594 8.738085 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727656 3.728801 2.459484 2.459922 1.431876 32 H 6.831300 6.158582 8.101229 7.540698 8.419296 33 H 5.748504 4.955018 6.845164 6.191563 7.043433 34 H 7.105784 6.517314 8.320322 7.822355 8.644705 35 H 6.274510 4.732315 7.219793 5.922366 7.075726 36 H 7.724093 6.403937 8.788612 7.649011 8.763132 37 H 6.545830 5.588514 7.650697 6.845986 7.788864 38 H 6.976209 5.284889 7.825314 6.356774 7.562082 39 H 8.873774 7.083555 9.761692 8.160686 9.451005 40 H 11.185451 10.275710 12.424303 11.608913 12.626333 41 H 11.282036 9.554938 12.219790 10.638451 11.933703 42 H 9.200140 8.519027 10.305990 9.700963 10.541351 43 H 2.926829 4.330350 4.266013 5.333066 5.313735 44 H 9.627670 8.138445 10.322384 8.943310 10.013873 45 H 1.084515 3.408542 2.132301 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360240 3.261287 0.000000 34 H 10.004855 2.627892 1.778622 0.000000 35 H 8.321064 3.063828 4.280476 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103458 2.479984 4.867472 4.902671 1.773903 38 H 8.727064 4.050848 2.614621 3.474773 3.505338 39 H 10.601278 4.328446 4.554870 4.594173 3.571131 40 H 13.986250 4.506062 6.160590 4.657541 6.465946 41 H 13.081724 5.815113 6.625922 6.127891 5.585107 42 H 11.807046 4.952247 3.590985 2.557400 6.882579 43 H 6.651465 5.161605 4.726987 5.455465 5.940456 44 H 10.980865 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865254 5.949642 7.126977 6.738435 46 H 4.605449 5.591472 4.473834 6.014517 3.875169 47 H 2.681002 8.979099 7.730207 9.157829 8.238942 48 H 2.681836 8.067398 6.681163 8.342837 6.136903 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188714 4.731880 2.441005 0.000000 40 H 4.965877 6.162577 6.086778 4.956883 0.000000 41 H 4.546179 6.312418 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383240 4.731129 43 H 6.825908 5.584486 6.724307 8.405204 9.385453 44 H 7.340231 8.396047 3.701842 4.740043 7.225437 45 H 8.033168 6.757041 7.503346 9.377401 11.222594 46 H 5.574969 4.975971 4.378426 6.068877 9.523826 47 H 9.773747 8.564597 8.853824 10.817862 13.325068 48 H 7.894790 7.258474 6.438871 8.133592 11.950423 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535916 7.681639 0.000000 44 H 5.907864 4.172553 9.360541 0.000000 45 H 11.718152 9.246285 2.263644 10.106004 0.000000 46 H 8.539457 7.974139 4.802551 7.399618 4.301879 47 H 13.269395 11.114775 4.714020 11.244657 2.454478 48 H 10.582759 10.102224 6.354465 8.905801 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691962 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287206800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2445. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2445. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1635 725. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 3 cycles NFock= 3 Conv=0.86D-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 0.000000566 -0.000002187 -0.000001715 2 9 0.000000332 -0.000002020 -0.000000476 3 9 -0.000000093 0.000000382 -0.000000089 4 8 -0.000000215 0.000001110 0.000000451 5 7 -0.000000091 -0.000000836 0.000002029 6 7 0.000000112 -0.000000023 -0.000001107 7 7 -0.000000523 0.000000015 0.000003058 8 7 -0.000000536 -0.000000872 0.000003909 9 7 -0.000000223 0.000002560 -0.000000093 10 6 -0.000000057 -0.000000047 0.000000089 11 6 0.000000217 -0.000000323 -0.000001210 12 6 -0.000000030 -0.000000982 0.000000999 13 6 -0.000000103 0.000000007 0.000000019 14 6 0.000000178 0.000000732 -0.000002097 15 6 0.000000116 -0.000000798 -0.000001146 16 6 0.000000220 -0.000000864 -0.000000438 17 6 -0.000000082 0.000001137 0.000000426 18 6 0.000000333 -0.000000675 -0.000000974 19 6 0.000000226 -0.000000844 -0.000000188 20 6 -0.000000159 0.000001306 0.000000180 21 6 0.000000024 -0.000001864 0.000002868 22 6 0.000000414 -0.000001842 -0.000001437 23 6 -0.000000072 0.000000274 -0.000000032 24 6 0.000000059 0.000000032 -0.000000994 25 6 -0.000000399 -0.000000038 0.000003694 26 6 0.000000329 -0.000000511 -0.000001053 27 6 -0.000000005 0.000001278 -0.000000588 28 6 0.000000176 0.000000192 -0.000001073 29 6 -0.000000066 0.000001874 -0.000000167 30 6 -0.000000051 0.000001348 -0.000000499 31 6 -0.000000641 0.000001846 -0.000000038 32 1 0.000000387 -0.000001109 -0.000001567 33 1 -0.000000040 -0.000001111 0.000001042 34 1 0.000000200 -0.000001950 0.000000661 35 1 0.000000047 0.000001502 -0.000001833 36 1 0.000000171 0.000000991 -0.000002140 37 1 0.000000349 0.000000475 -0.000003024 38 1 -0.000000298 0.000001014 0.000001286 39 1 -0.000000350 0.000001913 0.000000476 40 1 0.000000266 -0.000001614 -0.000000510 41 1 -0.000000359 0.000002142 0.000000406 42 1 -0.000000056 -0.000002484 0.000002646 43 1 0.000000544 -0.000002496 -0.000001597 44 1 -0.000000721 0.000000712 0.000004492 45 1 0.000000371 -0.000001470 -0.000001354 46 1 -0.000000184 0.000001654 -0.000000367 47 1 0.000000119 -0.000000328 -0.000001000 48 1 -0.000000402 0.000002793 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004492 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000052 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 DE= 9.09D-13 DEPred=-2.79D-11 R=-3.26D-02 Trust test=-3.26D-02 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00080 0.00241 0.00316 0.00492 0.00512 Eigenvalues --- 0.00733 0.00962 0.01300 0.01403 0.01474 Eigenvalues --- 0.01747 0.01776 0.01873 0.02002 0.02018 Eigenvalues --- 0.02081 0.02089 0.02112 0.02119 0.02130 Eigenvalues --- 0.02138 0.02147 0.02162 0.02183 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02258 0.02392 Eigenvalues --- 0.02445 0.02519 0.02897 0.03779 0.04264 Eigenvalues --- 0.04754 0.04909 0.05389 0.05517 0.05522 Eigenvalues --- 0.05621 0.05857 0.05886 0.06513 0.07212 Eigenvalues --- 0.08044 0.08251 0.08265 0.09413 0.12484 Eigenvalues --- 0.14189 0.15324 0.15365 0.15984 0.15992 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16021 Eigenvalues --- 0.16036 0.16082 0.16123 0.16230 0.17180 Eigenvalues --- 0.18121 0.18895 0.19863 0.20344 0.21972 Eigenvalues --- 0.22351 0.22721 0.22977 0.23924 0.23935 Eigenvalues --- 0.24057 0.24389 0.24886 0.24963 0.25029 Eigenvalues --- 0.25244 0.25425 0.25765 0.26048 0.26362 Eigenvalues --- 0.26760 0.27730 0.28523 0.29328 0.30673 Eigenvalues --- 0.31278 0.31668 0.32820 0.34259 0.34422 Eigenvalues --- 0.34547 0.34662 0.34723 0.34839 0.35131 Eigenvalues --- 0.35209 0.35437 0.35471 0.35519 0.35534 Eigenvalues --- 0.35623 0.35677 0.35735 0.35937 0.36088 Eigenvalues --- 0.36160 0.40735 0.41001 0.41395 0.41728 Eigenvalues --- 0.41942 0.42734 0.43951 0.44385 0.45120 Eigenvalues --- 0.45626 0.46145 0.46546 0.46880 0.47145 Eigenvalues --- 0.47215 0.48004 0.48550 0.49419 0.50533 Eigenvalues --- 0.51290 0.52902 0.53752 0.54970 0.59479 Eigenvalues --- 0.62056 0.63383 1.25511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.90838771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.60517 0.39483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 -0.00000 0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 -0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 0.00000 0.00000 -0.00000 0.00000 2.45521 R11 2.61690 0.00000 -0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 -0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 0.00000 0.00000 -0.00000 0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 -0.00000 0.00000 0.00000 2.90990 R20 2.85796 -0.00000 -0.00000 0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 -0.00000 0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 0.00000 0.00000 -0.00000 0.00000 2.06091 R27 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R28 2.06602 0.00000 -0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 -0.00000 0.00000 -0.00000 2.62231 R30 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R31 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 -0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 0.00000 -0.00000 0.00000 0.00000 2.78614 R34 2.62616 0.00000 0.00000 -0.00000 0.00000 2.62616 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 0.00000 -0.00000 0.00000 0.00000 2.04233 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65879 0.00000 -0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 -0.00000 0.00000 -0.00000 2.65783 R42 2.04303 0.00000 -0.00000 0.00000 0.00000 2.04303 R43 2.62225 -0.00000 0.00000 -0.00000 0.00000 2.62225 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62424 -0.00000 -0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R47 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65784 R48 2.04925 -0.00000 -0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 -0.00000 0.00000 -0.00000 -0.00000 2.65551 R50 2.04948 -0.00000 -0.00000 -0.00000 -0.00000 2.04948 R51 2.70585 -0.00000 -0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 0.00000 -0.00000 0.00000 0.00000 1.87702 A3 2.10072 -0.00000 0.00000 -0.00000 0.00000 2.10072 A4 1.90627 0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 0.00000 -0.00000 0.00000 0.00000 2.27600 A6 1.96348 0.00000 -0.00000 0.00000 -0.00000 1.96348 A7 1.79236 0.00000 -0.00000 0.00000 0.00000 1.79236 A8 1.79263 -0.00000 -0.00000 0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 -0.00000 0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A12 1.91943 0.00000 0.00000 -0.00000 0.00000 1.91943 A13 1.90944 -0.00000 -0.00000 0.00000 -0.00000 1.90944 A14 1.92852 0.00000 0.00000 -0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 -0.00000 -0.00000 1.94452 A16 1.97877 0.00000 -0.00000 0.00000 0.00000 1.97877 A17 1.85209 0.00000 -0.00000 0.00000 0.00000 1.85209 A18 1.91794 -0.00000 -0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 -0.00000 0.00000 -0.00000 1.89665 A20 1.86957 -0.00000 0.00000 -0.00000 0.00000 1.86957 A21 1.95469 -0.00000 -0.00000 0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 -0.00000 0.00000 1.88973 A23 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A24 1.89568 0.00000 -0.00000 0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 -0.00000 0.00000 1.94201 A26 1.90720 -0.00000 -0.00000 0.00000 -0.00000 1.90720 A27 2.14637 -0.00000 0.00000 -0.00000 0.00000 2.14637 A28 2.10926 -0.00000 -0.00000 0.00000 -0.00000 2.10926 A29 2.02754 0.00000 -0.00000 0.00000 -0.00000 2.02754 A30 1.92673 0.00000 0.00000 -0.00000 0.00000 1.92673 A31 1.93237 0.00000 -0.00000 0.00000 0.00000 1.93237 A32 1.91837 0.00000 -0.00000 0.00000 0.00000 1.91837 A33 1.89953 -0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89607 -0.00000 -0.00000 0.00000 -0.00000 1.89607 A35 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 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0.00000 1.92977 A55 2.14374 0.00000 -0.00000 0.00000 0.00000 2.14374 A56 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 A57 1.92725 -0.00000 -0.00000 -0.00000 -0.00000 1.92725 A58 2.10459 0.00000 0.00000 0.00000 0.00000 2.10459 A59 2.25133 -0.00000 0.00000 -0.00000 -0.00000 2.25133 A60 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A61 2.08476 0.00000 0.00000 -0.00000 0.00000 2.08476 A62 2.12950 -0.00000 -0.00000 0.00000 -0.00000 2.12950 A63 2.12544 0.00000 -0.00000 0.00000 -0.00000 2.12544 A64 2.08811 0.00000 -0.00000 0.00000 0.00000 2.08811 A65 2.06964 -0.00000 0.00000 -0.00000 0.00000 2.06964 A66 2.00372 -0.00000 0.00000 -0.00000 -0.00000 2.00372 A67 2.12304 0.00000 -0.00000 0.00000 0.00000 2.12304 A68 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A69 2.11122 -0.00000 -0.00000 -0.00000 -0.00000 2.11122 A70 2.10039 0.00000 -0.00000 0.00000 -0.00000 2.10039 A71 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A72 2.11087 -0.00000 -0.00000 -0.00000 -0.00000 2.11087 A73 2.07429 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0.00591 D25 -3.14024 0.00000 -0.00000 0.00000 -0.00000 -3.14024 D26 0.00641 -0.00000 0.00000 -0.00000 0.00000 0.00641 D27 3.14154 0.00000 -0.00000 0.00000 -0.00000 3.14154 D28 -0.00784 0.00000 0.00000 -0.00000 0.00000 -0.00784 D29 3.13841 -0.00000 -0.00000 0.00000 -0.00000 3.13841 D30 -0.91889 0.00000 -0.00000 0.00000 -0.00000 -0.91889 D31 1.25551 -0.00000 -0.00000 0.00000 -0.00000 1.25551 D32 -2.98037 0.00000 -0.00000 0.00000 -0.00000 -2.98037 D33 -2.98659 0.00000 -0.00000 0.00000 -0.00000 -2.98659 D34 -0.81219 -0.00000 -0.00000 0.00000 -0.00000 -0.81219 D35 1.23511 0.00000 -0.00000 0.00000 -0.00000 1.23511 D36 1.17542 -0.00000 -0.00000 0.00000 -0.00000 1.17542 D37 -2.93337 -0.00000 -0.00000 0.00000 -0.00000 -2.93337 D38 -0.88606 -0.00000 -0.00000 0.00000 -0.00000 -0.88606 D39 1.15145 -0.00000 0.00000 -0.00000 -0.00000 1.15145 D40 -0.93476 0.00000 0.00000 -0.00000 -0.00000 -0.93476 D41 -3.03480 0.00000 0.00000 -0.00000 0.00000 -3.03480 D42 -3.08492 -0.00000 0.00000 -0.00000 -0.00000 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0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D80 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D81 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D82 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D83 3.13274 -0.00000 -0.00000 -0.00000 -0.00000 3.13274 D84 -0.00770 -0.00000 0.00000 -0.00000 -0.00000 -0.00770 D85 0.00031 -0.00000 -0.00000 0.00000 0.00000 0.00031 D86 -3.13793 0.00000 0.00000 0.00000 0.00000 -3.13793 D87 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D88 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D89 -3.07025 0.00000 0.00002 0.00000 0.00002 -3.07022 D90 0.07207 0.00000 0.00002 0.00000 0.00002 0.07210 D91 0.07445 0.00000 0.00002 0.00000 0.00002 0.07447 D92 -3.06642 0.00000 0.00002 0.00000 0.00002 -3.06639 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00177 -0.00000 -0.00000 -0.00000 -0.00000 0.00177 D95 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D96 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D97 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D98 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D99 -0.00168 -0.00000 -0.00000 0.00000 -0.00000 -0.00168 D100 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D101 -3.13781 -0.00000 0.00000 -0.00000 0.00000 -3.13781 D102 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D103 0.00306 -0.00000 0.00000 -0.00000 0.00000 0.00306 D104 -3.13313 0.00000 0.00000 0.00000 0.00000 -3.13313 D105 3.13850 -0.00000 -0.00000 0.00000 -0.00000 3.13849 D106 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D107 -0.00239 -0.00000 -0.00000 0.00000 -0.00000 -0.00239 D108 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14115 D109 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D111 3.13459 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D112 -0.00439 -0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D113 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D114 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D117 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D120 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 -0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D124 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.647294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788629 2.573328 2 9 0 -3.574815 -1.117915 1.751762 3 9 0 -7.052547 -1.122867 -1.405405 4 8 0 -0.882030 0.262055 -1.288567 5 7 0 -2.111500 2.063638 0.702088 6 7 0 1.548881 -1.025123 0.243737 7 7 0 -1.791310 2.766976 -0.420140 8 7 0 -3.438892 3.816359 0.722270 9 7 0 8.657582 1.019065 -1.649281 10 6 0 -1.570866 -0.221843 -0.151414 11 6 0 -0.894437 -1.581161 0.257380 12 6 0 -1.432238 0.809485 1.004705 13 6 0 -3.057710 -0.467875 -0.480328 14 6 0 -0.816475 -2.551477 -0.935747 15 6 0 0.477237 -1.408286 0.870470 16 6 0 -3.986465 -0.899728 0.471615 17 6 0 -3.548645 -0.270460 -1.777058 18 6 0 2.662381 -0.996689 1.066527 19 6 0 -5.327288 -1.127108 0.195724 20 6 0 -4.886921 -0.485093 -2.106415 21 6 0 -3.094681 2.706122 1.362919 22 6 0 2.421633 -1.379284 2.364923 23 6 0 -5.754504 -0.909986 -1.108741 24 6 0 3.956494 -0.572111 0.501942 25 6 0 -2.618353 3.803194 -0.360777 26 6 0 5.141223 -0.601693 1.260305 27 6 0 4.020722 -0.122659 -0.829227 28 6 0 6.349491 -0.193916 0.713185 29 6 0 5.224549 0.287036 -1.387262 30 6 0 6.400544 0.255141 -0.618693 31 6 0 7.645239 0.676368 -1.187526 32 1 0 -1.536839 -2.021093 1.024856 33 1 0 -0.372161 1.022285 1.156659 34 1 0 -1.858024 0.424832 1.930453 35 1 0 -0.164093 -2.148548 -1.711267 36 1 0 -1.808307 -2.720582 -1.361881 37 1 0 -0.415543 -3.514109 -0.607296 38 1 0 -1.063160 1.220974 -1.357160 39 1 0 -2.850961 0.053132 -2.539708 40 1 0 -6.007480 -1.459890 0.969969 41 1 0 -5.254766 -0.328884 -3.113862 42 1 0 -3.515331 2.339375 2.288437 43 1 0 3.110588 -1.440097 3.194196 44 1 0 -2.621731 4.570506 -1.122389 45 1 0 5.125914 -0.950490 2.287086 46 1 0 3.111257 -0.098506 -1.417161 47 1 0 7.255695 -0.222397 1.308119 48 1 0 5.260977 0.632770 -2.414569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461956 0.000000 3 F 8.791924 4.697058 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155848 3.655870 6.245742 2.952966 0.000000 6 N 2.575545 5.341817 8.758641 3.148668 4.811332 7 N 6.018289 4.794834 6.616815 2.802782 1.362571 8 N 7.243397 5.042359 6.479310 4.818100 2.198729 9 N 9.386001 12.874988 15.857349 9.576397 11.072181 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743454 2.977181 6.413306 2.421054 1.458037 13 C 5.063446 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414835 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265859 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275895 10.025278 4.437765 5.682284 19 C 6.567854 2.343609 2.353752 4.888069 4.558351 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043240 3.873627 6.163560 4.230800 1.347638 22 C 1.724666 6.033380 10.200060 5.191934 5.930264 23 C 7.533844 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653794 11.186612 5.226190 6.618744 25 C 7.161406 5.440124 6.709649 4.051577 2.100627 26 C 4.725931 8.745132 12.492625 6.597150 7.747102 27 C 4.998995 8.083577 11.133269 4.939228 6.687971 28 C 6.103597 10.021191 13.600220 7.517301 8.756999 29 C 6.319291 9.447548 12.357801 6.107427 7.831942 30 C 6.796326 10.344667 13.546346 7.313321 8.801706 31 C 8.224166 11.736630 14.809107 8.537926 10.034397 32 H 2.779188 2.344668 6.093933 3.315639 4.137565 33 H 3.344892 3.897640 7.469499 2.610948 2.077584 34 H 3.487533 2.315031 6.364463 3.367663 2.063690 35 H 4.397712 4.968682 6.971110 2.550513 5.230601 36 H 4.790283 3.922227 5.482394 3.124018 5.219258 37 H 3.804447 4.613881 7.099637 3.865379 5.975116 38 H 5.275193 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961870 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492336 42 H 5.949263 3.499202 6.176041 4.903519 2.136183 43 H 2.456763 6.846827 11.160031 6.239670 6.764390 44 H 8.094939 6.444164 7.219884 4.649401 3.142203 45 H 4.455564 8.718789 12.727101 7.095840 7.998584 46 H 4.930760 7.468924 10.215301 4.011593 6.036826 47 H 6.801284 10.876522 14.591088 8.555702 9.661137 48 H 7.141969 9.924437 12.478925 6.256344 8.131073 6 7 8 9 10 6 N 0.000000 7 N 5.096825 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665146 12.640166 0.000000 10 C 3.245647 3.008961 4.534304 10.411753 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435134 1.555464 13 C 4.696326 3.474429 4.466117 11.866992 1.542537 14 C 3.052187 5.431584 7.083461 10.149662 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541453 4.365622 4.754381 12.963483 2.585114 17 C 5.535151 3.762376 4.791741 12.274819 2.560604 18 C 1.384802 6.017534 7.778784 6.883408 4.472600 19 C 6.877093 5.295878 5.318003 14.268381 3.879525 20 C 6.872728 4.796070 5.347966 13.635433 3.858439 21 C 6.061141 2.209474 1.327229 12.248886 3.631555 22 C 2.320896 6.534290 8.002423 7.794419 4.859185 23 C 7.428451 5.449874 5.572522 14.550658 4.346590 24 C 2.463430 6.710960 8.602264 5.409236 5.576851 25 C 6.406553 1.327129 1.358841 11.685818 4.164370 26 C 3.757343 7.888716 9.665766 4.843276 6.869453 27 C 2.841776 6.503619 8.577228 4.845255 5.633393 28 C 4.894603 8.736358 10.578035 3.518501 7.967456 29 C 4.229948 7.503846 9.589654 3.519977 6.925601 30 C 5.091316 8.570602 10.549643 2.596133 7.999328 31 C 6.489158 9.695772 11.677535 1.164258 9.317559 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952238 2.746676 4.171377 9.455663 2.166980 34 H 4.068708 3.318942 3.932086 11.124099 2.198823 35 H 2.831678 5.336406 7.226792 9.373343 2.850323 36 H 4.089413 5.567806 7.052240 11.117661 2.786630 37 H 3.283027 6.432713 8.040158 10.195930 3.518752 38 H 3.798760 1.948931 4.087072 9.727226 1.947642 39 H 5.316842 3.602829 5.014782 11.583283 2.723637 40 H 7.603620 6.129837 5.873483 15.101978 4.740655 41 H 7.618912 5.369918 5.932651 14.054017 4.728495 42 H 6.414585 3.239055 2.154112 12.861907 4.036540 43 H 3.363978 7.402128 8.754224 7.763755 5.881604 44 H 7.111356 2.106056 2.153894 11.836945 5.001372 45 H 4.120195 8.306420 9.926097 5.643298 7.164082 46 H 2.461345 5.765432 7.925137 5.662558 4.851763 47 H 5.860462 9.683570 11.446788 3.500390 8.946419 48 H 4.857454 7.633305 9.780733 3.503115 7.247504 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929612 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591893 3.658370 1.400535 3.657266 4.950938 18 C 3.694223 4.475711 5.949105 4.304522 2.232197 19 C 4.456471 4.424507 2.458174 4.863794 5.850373 20 C 4.767476 4.825955 2.447544 4.712636 6.203897 21 C 4.944096 2.547404 3.670584 6.173851 5.470783 22 C 3.934312 4.636079 6.240939 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206587 6.557453 24 C 4.960798 5.585696 7.083415 5.363400 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196322 6.728086 8.382733 6.642173 4.749245 27 C 5.240871 5.828118 7.095428 5.413776 4.134984 28 C 7.389634 7.851566 9.486567 7.721925 5.998566 29 C 6.605830 7.092761 8.365897 6.689917 5.523445 30 C 7.573391 8.018428 9.486858 7.750032 6.330100 31 C 8.950433 9.339389 10.787147 9.059966 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152354 35 H 2.175063 4.211253 3.565514 1.090588 2.761278 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803922 3.774675 39 H 3.784521 3.892005 2.134301 3.673664 4.984171 40 H 5.163885 5.107262 3.433453 5.636476 6.485686 41 H 5.652074 5.733254 3.432473 5.420565 7.063701 42 H 5.134675 2.885795 3.969399 6.449777 5.656518 43 H 4.968402 5.521934 7.245360 5.806326 3.512158 44 H 6.536843 4.481596 5.097804 7.349587 7.022895 45 H 6.384518 6.910236 8.652352 6.947071 4.881246 46 H 4.587803 5.228119 6.250620 4.655738 3.726505 47 H 8.329162 8.754257 10.470202 8.695946 6.895314 48 H 7.066111 7.518097 8.611229 7.018672 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676113 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851454 4.586996 5.043040 22 C 6.699128 7.350491 1.374835 8.050764 8.614373 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849327 1.474364 9.305396 9.220471 25 C 4.968106 4.412024 7.277515 5.652954 5.155876 26 C 9.166545 9.211357 2.517584 10.535612 10.578851 27 C 8.149298 7.629911 2.490562 9.457522 9.006035 28 C 10.362843 10.206873 3.789996 11.725433 11.588437 29 C 9.471358 8.799527 3.772762 10.763221 10.166376 30 C 10.507733 10.030177 4.287296 11.837058 11.409125 31 C 11.854677 11.249315 5.719156 13.170132 12.619366 32 H 2.750310 3.868178 4.322567 3.981730 4.836032 33 H 4.150496 4.513086 3.645932 5.486035 5.770867 34 H 2.900505 4.133675 4.816758 4.177750 5.128205 35 H 4.575484 3.871271 4.126969 5.598083 5.022781 36 H 3.379584 3.033850 5.371781 4.165155 3.876804 37 H 4.555274 4.658962 4.314244 5.519770 5.604955 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671131 3.873984 2.150015 40 H 2.155607 3.873857 8.682764 1.082987 3.416142 41 H 3.845789 2.168249 8.977908 3.405257 1.083817 42 H 3.743608 4.831211 7.126466 4.436118 5.401260 43 H 7.620539 8.392068 2.219116 8.960277 9.642027 44 H 5.858909 4.972195 7.981658 6.443622 5.626587 45 H 9.291607 9.603524 2.749707 10.661821 10.944236 46 H 7.388308 6.671836 2.678979 8.652657 8.037125 47 H 11.293568 11.236298 4.664378 12.664415 12.616306 48 H 9.807844 8.878722 4.639598 11.046364 10.213933 21 22 23 24 25 21 C 0.000000 22 C 6.937167 0.000000 23 C 5.124451 8.895831 0.000000 24 C 7.823500 2.545196 9.849464 0.000000 25 C 2.097995 7.725864 5.710425 7.944569 0.000000 26 C 8.875939 3.036610 11.154564 1.406973 9.068735 27 C 7.964701 3.786659 9.810864 1.406464 7.727165 28 C 9.900745 4.422827 12.261275 2.431890 9.876867 29 C 9.089833 4.971102 11.047626 2.432116 8.656105 30 C 10.004669 5.234983 12.220592 2.813104 9.695139 31 C 11.223661 6.643166 13.493548 4.244979 10.761129 32 H 4.988759 4.228144 4.855460 5.705233 6.083746 33 H 3.207798 3.877205 6.151043 4.659184 3.883484 34 H 2.656257 4.664662 5.118691 6.069857 4.152248 35 H 6.450332 4.888054 5.757584 4.935856 6.578028 36 H 6.207125 5.794872 4.349116 6.428273 6.649664 37 H 7.053425 4.630457 5.961326 5.385208 7.645656 38 H 3.705614 5.723550 5.158625 5.645204 3.174786 39 H 4.725278 7.342171 3.377251 7.482245 4.343364 40 H 5.098477 8.544141 2.165047 10.014389 6.399775 41 H 5.823984 9.489337 2.146608 9.898509 5.621763 42 H 1.080756 7.005842 5.207021 8.215624 3.156844 43 H 7.684405 1.079839 9.868442 2.952489 8.541118 44 H 3.142669 8.543821 6.312706 8.506351 1.081126 45 H 9.044505 2.739170 11.398104 2.167361 9.464796 46 H 7.355845 4.052176 8.908162 2.149809 7.011965 47 H 10.756836 5.081671 13.250633 3.414228 10.792934 48 H 9.401342 5.912172 11.199380 3.414594 8.738049 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831299 6.158584 8.101229 7.540699 8.419296 33 H 5.748517 4.955003 6.845174 6.191549 7.043431 34 H 7.105795 6.517303 8.320330 7.822344 8.644704 35 H 6.274502 4.732325 7.219787 5.922374 7.075726 36 H 7.724087 6.403944 8.788606 7.649018 8.763133 37 H 6.545819 5.588527 7.650688 6.845998 7.788865 38 H 6.976217 5.284876 7.825319 6.356762 7.562079 39 H 8.873776 7.083549 9.761693 8.160680 9.451003 40 H 11.185454 10.275706 12.424305 11.608909 12.626332 41 H 11.282036 9.554933 12.219790 10.638446 11.933700 42 H 9.200156 8.519010 10.306003 9.700947 10.541349 43 H 2.926830 4.330349 4.266014 5.333065 5.313734 44 H 9.627686 8.138423 10.322397 8.943287 10.013868 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360237 3.261287 0.000000 34 H 10.004853 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280476 4.770096 0.000000 36 H 10.046851 2.501897 4.734407 4.553632 1.775594 37 H 9.103459 2.479984 4.867472 4.902671 1.773903 38 H 8.727060 4.050848 2.614621 3.474773 3.505338 39 H 10.601275 4.328445 4.554870 4.594173 3.571130 40 H 13.986248 4.506062 6.160590 4.657542 6.465945 41 H 13.081721 5.815112 6.625922 6.127892 5.585105 42 H 11.807042 4.952247 3.590985 2.557400 6.882578 43 H 6.651464 5.161606 4.726988 5.455467 5.940455 44 H 10.980858 7.016896 4.779593 5.204778 7.178611 45 H 4.589837 6.865252 5.949666 7.126997 6.738422 46 H 4.605448 5.591474 4.473804 6.014496 3.875189 47 H 2.681002 8.979098 7.730223 9.157843 8.238932 48 H 2.681835 8.067399 6.681140 8.342820 6.136917 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188713 4.731880 2.441005 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546178 6.312417 4.801835 2.500773 4.303885 42 H 6.468533 7.228917 4.533690 5.383241 4.731129 43 H 6.825907 5.584485 6.724308 8.405204 9.385455 44 H 7.340231 8.396046 3.701842 4.740043 7.225437 45 H 8.033156 6.757020 7.503360 9.377405 11.222600 46 H 5.574984 4.975996 4.378400 6.068867 9.523819 47 H 9.773739 8.564583 8.853834 10.817864 13.325073 48 H 7.894802 7.258493 6.438852 8.133583 11.950417 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681642 0.000000 44 H 5.907865 4.172553 9.360542 0.000000 45 H 11.718154 9.246314 2.263647 10.106034 0.000000 46 H 8.539450 7.974108 4.802549 7.399576 4.301879 47 H 13.269397 11.114797 4.714021 11.244681 2.454479 48 H 10.582752 10.102196 6.354463 8.905762 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2288030367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1633 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1649 1449. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000002256 -0.000001566 2 9 0.000000353 -0.000002021 -0.000000479 3 9 0.000000019 0.000000402 -0.000000060 4 8 -0.000000174 0.000001002 0.000000409 5 7 -0.000000207 -0.000000927 0.000002254 6 7 0.000000183 -0.000000035 -0.000000978 7 7 -0.000000331 0.000000240 0.000002616 8 7 -0.000000281 -0.000001211 0.000003915 9 7 -0.000000353 0.000002516 -0.000000033 10 6 0.000000059 -0.000000085 0.000000051 11 6 0.000000207 -0.000000347 -0.000001230 12 6 0.000000050 -0.000001155 0.000000980 13 6 0.000000067 0.000000076 0.000000044 14 6 0.000000193 0.000000715 -0.000002109 15 6 0.000000375 -0.000000700 -0.000001261 16 6 0.000000080 -0.000000956 -0.000000124 17 6 -0.000000270 0.000001160 0.000000145 18 6 0.000000168 -0.000000628 -0.000001235 19 6 0.000000104 -0.000000829 -0.000000355 20 6 -0.000000253 0.000001266 0.000000278 21 6 -0.000000320 -0.000001449 0.000002915 22 6 0.000000457 -0.000001829 -0.000001466 23 6 -0.000000022 0.000000294 -0.000000063 24 6 0.000000151 0.000000003 -0.000000849 25 6 -0.000000586 0.000000017 0.000003879 26 6 0.000000173 -0.000000515 -0.000001090 27 6 -0.000000142 0.000001205 -0.000000493 28 6 0.000000055 0.000000101 -0.000000809 29 6 -0.000000234 0.000001870 -0.000000311 30 6 -0.000000088 0.000001326 -0.000000451 31 6 -0.000000154 0.000002012 -0.000000267 32 1 0.000000333 -0.000001116 -0.000001528 33 1 0.000000031 -0.000001090 0.000001041 34 1 0.000000146 -0.000001982 0.000000709 35 1 0.000000049 0.000001513 -0.000001822 36 1 0.000000142 0.000000989 -0.000002148 37 1 0.000000341 0.000000488 -0.000003017 38 1 -0.000000343 0.000001116 0.000001328 39 1 -0.000000304 0.000001928 0.000000466 40 1 0.000000297 -0.000001609 -0.000000506 41 1 -0.000000330 0.000002146 0.000000434 42 1 -0.000000002 -0.000002498 0.000002588 43 1 0.000000558 -0.000002505 -0.000001562 44 1 -0.000000689 0.000000649 0.000004513 45 1 0.000000377 -0.000001419 -0.000001390 46 1 -0.000000167 0.000001625 -0.000000380 47 1 0.000000184 -0.000000286 -0.000000978 48 1 -0.000000375 0.000002789 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004513 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000030 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 DE= -5.14D-11 DEPred=-9.65D-12 R= 5.33D+00 Trust test= 5.33D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00240 0.00348 0.00459 0.00500 Eigenvalues --- 0.00740 0.00961 0.01299 0.01406 0.01472 Eigenvalues --- 0.01746 0.01786 0.01874 0.02002 0.02018 Eigenvalues --- 0.02081 0.02089 0.02113 0.02119 0.02129 Eigenvalues --- 0.02139 0.02147 0.02162 0.02184 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02259 0.02392 Eigenvalues --- 0.02445 0.02508 0.02899 0.03779 0.04291 Eigenvalues --- 0.04763 0.04913 0.05400 0.05517 0.05519 Eigenvalues --- 0.05621 0.05841 0.05873 0.06519 0.07211 Eigenvalues --- 0.08030 0.08254 0.08306 0.09409 0.12492 Eigenvalues --- 0.14181 0.15299 0.15352 0.15981 0.15993 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16020 Eigenvalues --- 0.16031 0.16081 0.16125 0.16212 0.17184 Eigenvalues --- 0.18131 0.18870 0.19835 0.20175 0.21971 Eigenvalues --- 0.22345 0.22709 0.23042 0.23909 0.23969 Eigenvalues --- 0.24076 0.24395 0.24865 0.24947 0.25015 Eigenvalues --- 0.25240 0.25422 0.25764 0.26034 0.26363 Eigenvalues --- 0.26766 0.27699 0.28540 0.29345 0.30700 Eigenvalues --- 0.31253 0.31634 0.32555 0.34274 0.34423 Eigenvalues --- 0.34547 0.34653 0.34726 0.34832 0.35132 Eigenvalues --- 0.35236 0.35437 0.35494 0.35512 0.35535 Eigenvalues --- 0.35623 0.35679 0.35733 0.35937 0.36078 Eigenvalues --- 0.36114 0.40825 0.41029 0.41521 0.41783 Eigenvalues --- 0.41985 0.42756 0.43967 0.44309 0.45047 Eigenvalues --- 0.45635 0.46146 0.46467 0.46883 0.47170 Eigenvalues --- 0.47180 0.48089 0.48640 0.49511 0.50712 Eigenvalues --- 0.51276 0.52969 0.53662 0.54970 0.59360 Eigenvalues --- 0.61992 0.63250 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.14375386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.58850 0.41150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 -0.00000 0.00000 -0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 -0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 -0.00000 0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 -0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 -0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 -0.00000 0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 0.00000 -0.00000 2.45521 R11 2.61690 -0.00000 -0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 -0.00000 -0.00000 0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 -0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 0.00000 0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 -0.00000 0.00000 0.00000 2.90990 R20 2.85796 0.00000 0.00000 -0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 -0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 0.00000 -0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 -0.00000 -0.00000 0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 0.00000 2.62231 R30 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 -0.00000 0.00000 2.59806 R33 2.78614 -0.00000 -0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 -0.00000 -0.00000 -0.00000 2.62616 R35 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00000 -0.00000 -0.00000 -0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04233 -0.00000 -0.00000 0.00000 -0.00000 2.04233 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65879 -0.00000 -0.00000 0.00000 -0.00000 2.65879 R41 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R42 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R43 2.62225 -0.00000 -0.00000 -0.00000 -0.00000 2.62225 R44 2.04944 -0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62424 0.00000 0.00000 -0.00000 0.00000 2.62424 R46 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R47 2.65784 0.00000 0.00000 -0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 R49 2.65551 0.00000 0.00000 -0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 -0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 -0.00000 -0.00000 2.70585 A1 1.55710 -0.00000 -0.00000 -0.00000 -0.00000 1.55710 A2 1.87702 -0.00000 -0.00000 -0.00000 -0.00000 1.87702 A3 2.10072 0.00000 -0.00000 0.00000 0.00000 2.10072 A4 1.90627 -0.00000 0.00000 0.00000 0.00000 1.90627 A5 2.27600 -0.00000 -0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 A7 1.79236 -0.00000 -0.00000 0.00000 -0.00000 1.79236 A8 1.79263 0.00000 0.00000 0.00000 0.00000 1.79263 A9 1.87044 0.00000 0.00000 0.00000 0.00000 1.87044 A10 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 -0.00000 -0.00000 -0.00000 -0.00000 1.91943 A13 1.90944 0.00000 0.00000 -0.00000 0.00000 1.90944 A14 1.92852 -0.00000 -0.00000 0.00000 -0.00000 1.92852 A15 1.94452 0.00000 0.00000 0.00000 0.00000 1.94452 A16 1.97877 -0.00000 -0.00000 0.00000 -0.00000 1.97877 A17 1.85209 -0.00000 -0.00000 -0.00000 -0.00000 1.85209 A18 1.91794 0.00000 0.00000 -0.00000 0.00000 1.91794 A19 1.89665 -0.00000 0.00000 -0.00000 0.00000 1.89665 A20 1.86957 0.00000 -0.00000 0.00000 -0.00000 1.86957 A21 1.95469 0.00000 0.00000 -0.00000 0.00000 1.95469 A22 1.88973 -0.00000 -0.00000 0.00000 0.00000 1.88973 A23 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A24 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 -0.00000 -0.00000 0.00000 -0.00000 1.94201 A26 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A27 2.14637 -0.00000 -0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 0.00000 0.00000 2.10926 A29 2.02754 -0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92673 -0.00000 -0.00000 -0.00000 -0.00000 1.92673 A31 1.93237 0.00000 -0.00000 0.00000 0.00000 1.93237 A32 1.91837 -0.00000 -0.00000 0.00000 0.00000 1.91837 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A35 1.88996 0.00000 0.00000 -0.00000 0.00000 1.88996 A36 1.97861 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.843404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788630 2.573326 2 9 0 -3.574815 -1.117917 1.751761 3 9 0 -7.052548 -1.122865 -1.405405 4 8 0 -0.882030 0.262056 -1.288567 5 7 0 -2.111500 2.063637 0.702090 6 7 0 1.548881 -1.025123 0.243736 7 7 0 -1.791310 2.766977 -0.420137 8 7 0 -3.438892 3.816358 0.722274 9 7 0 8.657583 1.019063 -1.649281 10 6 0 -1.570866 -0.221842 -0.151415 11 6 0 -0.894437 -1.581161 0.257378 12 6 0 -1.432237 0.809485 1.004705 13 6 0 -3.057710 -0.467875 -0.480328 14 6 0 -0.816475 -2.551476 -0.935750 15 6 0 0.477237 -1.408287 0.870469 16 6 0 -3.986465 -0.899728 0.471615 17 6 0 -3.548646 -0.270459 -1.777058 18 6 0 2.662381 -0.996689 1.066526 19 6 0 -5.327288 -1.127108 0.195723 20 6 0 -4.886922 -0.485091 -2.106415 21 6 0 -3.094681 2.706121 1.362922 22 6 0 2.421633 -1.379286 2.364922 23 6 0 -5.754504 -0.909985 -1.108742 24 6 0 3.956494 -0.572111 0.501941 25 6 0 -2.618354 3.803194 -0.360773 26 6 0 5.141221 -0.601682 1.260308 27 6 0 4.020724 -0.122669 -0.829231 28 6 0 6.349489 -0.193906 0.713188 29 6 0 5.224551 0.287025 -1.387266 30 6 0 6.400545 0.255140 -0.618694 31 6 0 7.645240 0.676367 -1.187527 32 1 0 -1.536839 -2.021094 1.024854 33 1 0 -0.372160 1.022284 1.156660 34 1 0 -1.858024 0.424830 1.930454 35 1 0 -0.164093 -2.148547 -1.711269 36 1 0 -1.808307 -2.720580 -1.361883 37 1 0 -0.415543 -3.514108 -0.607299 38 1 0 -1.063160 1.220975 -1.357159 39 1 0 -2.850961 0.053135 -2.539708 40 1 0 -6.007480 -1.459891 0.969968 41 1 0 -5.254766 -0.328881 -3.113861 42 1 0 -3.515331 2.339373 2.288439 43 1 0 3.110588 -1.440100 3.194195 44 1 0 -2.621732 4.570508 -1.122384 45 1 0 5.125910 -0.950470 2.287092 46 1 0 3.111261 -0.098525 -1.417167 47 1 0 7.255691 -0.222378 1.308126 48 1 0 5.260982 0.632750 -2.414576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461956 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670479 4.289407 6.325105 0.000000 5 N 5.155848 3.655870 6.245741 2.952966 0.000000 6 N 2.575545 5.341817 8.758641 3.148668 4.811332 7 N 6.018289 4.794834 6.616815 2.802783 1.362571 8 N 7.243396 5.042359 6.479309 4.818100 2.198728 9 N 9.386001 12.874988 15.857349 9.576397 11.072182 10 C 3.912612 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743453 2.977181 6.413306 2.421054 1.458037 13 C 5.063445 2.381633 4.152530 2.433030 2.949912 14 C 3.921542 4.109288 6.414835 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049441 4.334071 16 C 5.265858 1.362291 3.601924 3.753066 3.514278 17 C 6.307833 3.629247 3.625197 2.762795 3.695885 18 C 2.553327 6.275895 10.025278 4.437765 5.682284 19 C 6.567854 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043240 3.873627 6.163560 4.230800 1.347638 22 C 1.724666 6.033379 10.200060 5.191934 5.930263 23 C 7.533843 3.602327 1.348423 5.014681 5.039149 24 C 3.999105 7.653794 11.186612 5.226190 6.618744 25 C 7.161406 5.440124 6.709649 4.051577 2.100627 26 C 4.725931 8.745130 12.492624 6.597148 7.747096 27 C 4.998995 8.083579 11.133270 4.939230 6.687978 28 C 6.103596 10.021189 13.600220 7.517299 8.756995 29 C 6.319291 9.447550 12.357802 6.107430 7.831948 30 C 6.796327 10.344667 13.546347 7.313322 8.801707 31 C 8.224166 11.736630 14.809107 8.537927 10.034398 32 H 2.779188 2.344668 6.093933 3.315639 4.137564 33 H 3.344891 3.897640 7.469499 2.610948 2.077584 34 H 3.487532 2.315031 6.364463 3.367663 2.063690 35 H 4.397712 4.968681 6.971111 2.550513 5.230601 36 H 4.790283 3.922227 5.482394 3.124018 5.219258 37 H 3.804447 4.613881 7.099637 3.865379 5.975116 38 H 5.275193 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506887 4.508098 2.342155 3.885637 40 H 6.961870 2.577985 2.616897 5.859721 5.259817 41 H 8.404969 5.207600 2.604084 4.775116 5.492336 42 H 5.949262 3.499202 6.176041 4.903519 2.136183 43 H 2.456763 6.846826 11.160031 6.239671 6.764390 44 H 8.094939 6.444164 7.219884 4.649401 3.142203 45 H 4.455564 8.718786 12.727100 7.095837 7.998574 46 H 4.930760 7.468927 10.215303 4.011599 6.036839 47 H 6.801284 10.876519 14.591087 8.555700 9.661129 48 H 7.141969 9.924439 12.478927 6.256349 8.131084 6 7 8 9 10 6 N 0.000000 7 N 5.096826 0.000000 8 N 6.967555 2.262925 0.000000 9 N 7.635172 10.665147 12.640168 0.000000 10 C 3.245647 3.008961 4.534304 10.411754 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582168 2.447629 3.625978 10.435135 1.555463 13 C 4.696326 3.474429 4.466117 11.866993 1.542537 14 C 3.052187 5.431584 7.083461 10.149662 2.571280 15 C 1.299242 4.923901 6.531075 8.897147 2.578105 16 C 5.541453 4.365622 4.754380 12.963483 2.585114 17 C 5.535152 3.762376 4.791740 12.274820 2.560604 18 C 1.384802 6.017534 7.778783 6.883408 4.472600 19 C 6.877093 5.295878 5.318002 14.268381 3.879525 20 C 6.872729 4.796070 5.347965 13.635434 3.858439 21 C 6.061141 2.209475 1.327229 12.248887 3.631555 22 C 2.320896 6.534290 8.002422 7.794419 4.859184 23 C 7.428451 5.449874 5.572521 14.550659 4.346590 24 C 2.463430 6.710960 8.602264 5.409236 5.576851 25 C 6.406553 1.327129 1.358841 11.685820 4.164370 26 C 3.757344 7.888711 9.665759 4.843276 6.869451 27 C 2.841776 6.503626 8.577236 4.845255 5.633396 28 C 4.894604 8.736353 10.578029 3.518501 7.967455 29 C 4.229947 7.503853 9.589662 3.519977 6.925603 30 C 5.091316 8.570603 10.549644 2.596133 7.999328 31 C 6.489158 9.695773 11.677537 1.164258 9.317560 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952237 2.746676 4.171377 9.455664 2.166980 34 H 4.068708 3.318942 3.932086 11.124100 2.198823 35 H 2.831678 5.336406 7.226793 9.373343 2.850324 36 H 4.089413 5.567806 7.052240 11.117661 2.786629 37 H 3.283027 6.432713 8.040158 10.195930 3.518752 38 H 3.798760 1.948931 4.087072 9.727227 1.947641 39 H 5.316842 3.602829 5.014782 11.583284 2.723637 40 H 7.603620 6.129836 5.873483 15.101979 4.740655 41 H 7.618913 5.369918 5.932650 14.054018 4.728495 42 H 6.414584 3.239055 2.154112 12.861909 4.036540 43 H 3.363978 7.402128 8.754224 7.763755 5.881604 44 H 7.111356 2.106056 2.153894 11.836947 5.001372 45 H 4.120196 8.306410 9.926084 5.643298 7.164079 46 H 2.461344 5.765447 7.925152 5.662558 4.851768 47 H 5.860462 9.683562 11.446778 3.500390 8.946417 48 H 4.857454 7.633317 9.780746 3.503115 7.247508 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841586 4.510250 17 C 3.591893 3.658370 1.400535 3.657266 4.950938 18 C 3.694223 4.475711 5.949105 4.304522 2.232197 19 C 4.456471 4.424507 2.458174 4.863794 5.850373 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636078 6.240939 4.770095 2.452530 23 C 5.092840 5.109327 2.804115 5.206588 6.557453 24 C 4.960798 5.585696 7.083415 5.363401 3.597253 25 C 5.687291 3.497671 4.295271 6.630173 6.185319 26 C 6.196322 6.728082 8.382732 6.642176 4.749245 27 C 5.240870 5.828123 7.095430 5.413773 4.134984 28 C 7.389634 7.851563 9.486566 7.721927 5.998566 29 C 6.605830 7.092766 8.365899 6.689914 5.523445 30 C 7.573391 8.018429 9.486858 7.750031 6.330100 31 C 8.950433 9.339389 10.787148 9.059965 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211253 3.565515 1.090588 2.761278 36 H 2.180698 4.266559 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238389 2.425684 2.756679 3.803923 3.774675 39 H 3.784521 3.892006 2.134301 3.673665 4.984172 40 H 5.163885 5.107261 3.433453 5.636476 6.485686 41 H 5.652074 5.733253 3.432473 5.420566 7.063701 42 H 5.134674 2.885795 3.969399 6.449777 5.656518 43 H 4.968401 5.521934 7.245360 5.806326 3.512157 44 H 6.536843 4.481596 5.097804 7.349587 7.022895 45 H 6.384519 6.910228 8.652349 6.947076 4.881247 46 H 4.587802 5.228128 6.250623 4.655732 3.726505 47 H 8.329162 8.754251 10.470200 8.695949 6.895314 48 H 7.066110 7.518105 8.611232 7.018668 6.151549 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819928 4.350354 6.851454 4.586995 5.043040 22 C 6.699127 7.350491 1.374835 8.050764 8.614372 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949770 7.849328 1.474364 9.305396 9.220471 25 C 4.968106 4.412023 7.277515 5.652954 5.155875 26 C 9.166543 9.211356 2.517584 10.535611 10.578850 27 C 8.149300 7.629913 2.490562 9.457524 9.006037 28 C 10.362841 10.206873 3.789996 11.725432 11.588437 29 C 9.471359 8.799529 3.772762 10.763222 10.166377 30 C 10.507734 10.030177 4.287296 11.837058 11.409126 31 C 11.854678 11.249315 5.719156 13.170132 12.619367 32 H 2.750309 3.868178 4.322567 3.981730 4.836032 33 H 4.150495 4.513086 3.645932 5.486035 5.770867 34 H 2.900504 4.133675 4.816757 4.177750 5.128205 35 H 4.575484 3.871271 4.126969 5.598084 5.022782 36 H 3.379584 3.033850 5.371781 4.165155 3.876804 37 H 4.555274 4.658963 4.314245 5.519770 5.604955 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356394 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416142 41 H 3.845789 2.168249 8.977908 3.405257 1.083817 42 H 3.743607 4.831211 7.126466 4.436118 5.401259 43 H 7.620538 8.392068 2.219116 8.960276 9.642027 44 H 5.858909 4.972195 7.981658 6.443622 5.626586 45 H 9.291604 9.603523 2.749707 10.661818 10.944235 46 H 7.388311 6.671839 2.678979 8.652659 8.037128 47 H 11.293566 11.236297 4.664378 12.664413 12.616305 48 H 9.807846 8.878724 4.639598 11.046367 10.213935 21 22 23 24 25 21 C 0.000000 22 C 6.937166 0.000000 23 C 5.124451 8.895831 0.000000 24 C 7.823500 2.545196 9.849464 0.000000 25 C 2.097995 7.725864 5.710425 7.944570 0.000000 26 C 8.875932 3.036609 11.154563 1.406973 9.068729 27 C 7.964708 3.786659 9.810865 1.406464 7.727173 28 C 9.900740 4.422827 12.261274 2.431890 9.876862 29 C 9.089840 4.971102 11.047628 2.432116 8.656113 30 C 10.004670 5.234983 12.220593 2.813104 9.695140 31 C 11.223662 6.643167 13.493549 4.244979 10.761130 32 H 4.988759 4.228144 4.855460 5.705233 6.083746 33 H 3.207798 3.877204 6.151043 4.659184 3.883484 34 H 2.656257 4.664661 5.118691 6.069856 4.152248 35 H 6.450332 4.888054 5.757584 4.935857 6.578028 36 H 6.207125 5.794872 4.349116 6.428273 6.649664 37 H 7.053425 4.630457 5.961326 5.385208 7.645656 38 H 3.705614 5.723550 5.158625 5.645204 3.174786 39 H 4.725278 7.342171 3.377251 7.482246 4.343364 40 H 5.098477 8.544141 2.165047 10.014389 6.399774 41 H 5.823984 9.489337 2.146608 9.898510 5.621762 42 H 1.080756 7.005842 5.207020 8.215624 3.156844 43 H 7.684405 1.079839 9.868442 2.952489 8.541118 44 H 3.142669 8.543821 6.312705 8.506351 1.081126 45 H 9.044494 2.739170 11.398102 2.167361 9.464784 46 H 7.355858 4.052176 8.908164 2.149809 7.011980 47 H 10.756827 5.081670 13.250632 3.414228 10.792925 48 H 9.401354 5.912172 11.199382 3.414594 8.738063 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459922 1.431876 32 H 6.831299 6.158583 8.101229 7.540698 8.419296 33 H 5.748511 4.955009 6.845170 6.191555 7.043431 34 H 7.105790 6.517307 8.320327 7.822348 8.644704 35 H 6.274505 4.732321 7.219789 5.922371 7.075726 36 H 7.724090 6.403941 8.788608 7.649015 8.763133 37 H 6.545824 5.588522 7.650692 6.845994 7.788865 38 H 6.976214 5.284881 7.825317 6.356767 7.562080 39 H 8.873775 7.083551 9.761692 8.160682 9.451003 40 H 11.185453 10.275707 12.424304 11.608911 12.626332 41 H 11.282036 9.554935 12.219790 10.638448 11.933701 42 H 9.200150 8.519017 10.305998 9.700953 10.541349 43 H 2.926830 4.330349 4.266014 5.333065 5.313734 44 H 9.627680 8.138431 10.322391 8.943296 10.013869 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360238 3.261287 0.000000 34 H 10.004854 2.627892 1.778622 0.000000 35 H 8.321065 3.063828 4.280476 4.770096 0.000000 36 H 10.046850 2.501897 4.734407 4.553632 1.775594 37 H 9.103459 2.479984 4.867472 4.902671 1.773903 38 H 8.727061 4.050848 2.614621 3.474773 3.505338 39 H 10.601276 4.328446 4.554870 4.594173 3.571131 40 H 13.986249 4.506062 6.160590 4.657542 6.465946 41 H 13.081722 5.815112 6.625922 6.127891 5.585106 42 H 11.807044 4.952247 3.590985 2.557400 6.882578 43 H 6.651465 5.161605 4.726988 5.455466 5.940455 44 H 10.980860 7.016896 4.779593 5.204778 7.178612 45 H 4.589837 6.865253 5.949656 7.126989 6.738427 46 H 4.605448 5.591473 4.473815 6.014504 3.875181 47 H 2.681002 8.979098 7.730217 9.157837 8.238936 48 H 2.681835 8.067399 6.681149 8.342826 6.136912 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011375 4.837635 0.000000 39 H 3.188713 4.731880 2.441006 0.000000 40 H 4.965876 6.162576 6.086778 4.956883 0.000000 41 H 4.546178 6.312417 4.801836 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383241 4.731129 43 H 6.825907 5.584485 6.724308 8.405204 9.385454 44 H 7.340231 8.396047 3.701842 4.740043 7.225437 45 H 8.033161 6.757029 7.503354 9.377403 11.222598 46 H 5.574978 4.975987 4.378410 6.068871 9.523822 47 H 9.773742 8.564588 8.853830 10.817863 13.325071 48 H 7.894798 7.258486 6.438859 8.133586 11.950419 41 42 43 44 45 41 H 0.000000 42 H 6.271369 0.000000 43 H 10.535917 7.681641 0.000000 44 H 5.907864 4.172553 9.360542 0.000000 45 H 11.718153 9.246303 2.263646 10.106022 0.000000 46 H 8.539453 7.974120 4.802550 7.399593 4.301879 47 H 13.269396 11.114788 4.714020 11.244671 2.454478 48 H 10.582754 10.102207 6.354464 8.905777 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2287872147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2237 2083. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1649 1449. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 2 cycles NFock= 2 Conv=0.87D-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 0.000000416 -0.000002281 -0.000001484 2 9 0.000000359 -0.000002020 -0.000000458 3 9 0.000000100 0.000000416 -0.000000039 4 8 -0.000000152 0.000000935 0.000000392 5 7 -0.000000230 -0.000001078 0.000002449 6 7 0.000000207 -0.000000060 -0.000000886 7 7 -0.000000210 0.000000392 0.000002319 8 7 -0.000000118 -0.000001406 0.000003890 9 7 -0.000000267 0.000002546 -0.000000071 10 6 0.000000140 -0.000000083 0.000000028 11 6 0.000000206 -0.000000385 -0.000001244 12 6 0.000000103 -0.000001277 0.000000977 13 6 0.000000166 0.000000112 0.000000084 14 6 0.000000206 0.000000729 -0.000002110 15 6 0.000000473 -0.000000647 -0.000001360 16 6 -0.000000039 -0.000001012 0.000000000 17 6 -0.000000389 0.000001175 -0.000000029 18 6 0.000000053 -0.000000616 -0.000001400 19 6 0.000000061 -0.000000814 -0.000000438 20 6 -0.000000292 0.000001241 0.000000339 21 6 -0.000000556 -0.000001116 0.000002892 22 6 0.000000507 -0.000001821 -0.000001445 23 6 -0.000000024 0.000000295 -0.000000084 24 6 0.000000188 -0.000000000 -0.000000791 25 6 -0.000000748 0.000000066 0.000004043 26 6 0.000000218 -0.000000513 -0.000001116 27 6 -0.000000131 0.000001223 -0.000000504 28 6 0.000000060 0.000000140 -0.000000957 29 6 -0.000000080 0.000001891 -0.000000243 30 6 0.000000014 0.000001355 -0.000000476 31 6 -0.000000509 0.000001894 -0.000000110 32 1 0.000000308 -0.000001121 -0.000001514 33 1 0.000000067 -0.000001070 0.000001042 34 1 0.000000121 -0.000001987 0.000000737 35 1 0.000000047 0.000001513 -0.000001819 36 1 0.000000129 0.000000989 -0.000002148 37 1 0.000000340 0.000000494 -0.000003014 38 1 -0.000000370 0.000001161 0.000001339 39 1 -0.000000273 0.000001935 0.000000468 40 1 0.000000313 -0.000001604 -0.000000505 41 1 -0.000000311 0.000002144 0.000000451 42 1 0.000000038 -0.000002522 0.000002561 43 1 0.000000565 -0.000002505 -0.000001541 44 1 -0.000000665 0.000000605 0.000004523 45 1 0.000000378 -0.000001442 -0.000001406 46 1 -0.000000176 0.000001645 -0.000000374 47 1 0.000000156 -0.000000314 -0.000000990 48 1 -0.000000399 0.000002801 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004523 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000062 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 91 DE= 3.32D-11 DEPred=-2.84D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00241 0.00320 0.00489 0.00504 Eigenvalues --- 0.00732 0.00962 0.01299 0.01403 0.01474 Eigenvalues --- 0.01747 0.01776 0.01874 0.02002 0.02018 Eigenvalues --- 0.02081 0.02089 0.02112 0.02119 0.02130 Eigenvalues --- 0.02138 0.02147 0.02162 0.02184 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02259 0.02393 Eigenvalues --- 0.02445 0.02513 0.02898 0.03779 0.04271 Eigenvalues --- 0.04771 0.04908 0.05402 0.05517 0.05521 Eigenvalues --- 0.05621 0.05844 0.05875 0.06514 0.07213 Eigenvalues --- 0.08044 0.08256 0.08288 0.09409 0.12488 Eigenvalues --- 0.14194 0.15277 0.15367 0.15978 0.15992 Eigenvalues --- 0.16002 0.16005 0.16006 0.16018 0.16020 Eigenvalues --- 0.16027 0.16084 0.16123 0.16203 0.17186 Eigenvalues --- 0.18125 0.18889 0.19858 0.20302 0.21973 Eigenvalues --- 0.22351 0.22716 0.23027 0.23912 0.23983 Eigenvalues --- 0.24084 0.24394 0.24863 0.24935 0.25009 Eigenvalues --- 0.25231 0.25423 0.25764 0.26029 0.26360 Eigenvalues --- 0.26740 0.27740 0.28539 0.29362 0.30709 Eigenvalues --- 0.31270 0.31712 0.32753 0.34325 0.34428 Eigenvalues --- 0.34547 0.34661 0.34732 0.34838 0.35134 Eigenvalues --- 0.35231 0.35437 0.35479 0.35512 0.35538 Eigenvalues --- 0.35622 0.35677 0.35733 0.35937 0.36087 Eigenvalues --- 0.36130 0.40722 0.41066 0.41511 0.41773 Eigenvalues --- 0.41999 0.42798 0.43981 0.44306 0.45052 Eigenvalues --- 0.45594 0.46156 0.46499 0.46868 0.47162 Eigenvalues --- 0.47186 0.48158 0.48787 0.49477 0.51011 Eigenvalues --- 0.51269 0.53030 0.53567 0.54981 0.59454 Eigenvalues --- 0.62076 0.63267 1.25493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.44057578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.73525700D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 0.00000 0.00000 0.00000 0.00000 3.34002 R2 3.25915 0.00000 0.00000 0.00000 0.00000 3.25915 R3 2.57436 0.00000 0.00000 0.00000 0.00000 2.57436 R4 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 R7 2.57489 0.00000 0.00000 0.00000 0.00000 2.57489 R8 2.75529 0.00000 0.00000 0.00000 0.00000 2.75529 R9 2.54667 0.00000 0.00000 0.00000 0.00000 2.54667 R10 2.45521 -0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61690 R12 2.50791 0.00000 0.00000 0.00000 0.00000 2.50791 R13 2.50810 -0.00000 0.00000 -0.00000 -0.00000 2.50810 R14 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 0.00000 0.00000 0.00000 0.00000 2.20013 R16 2.97139 -0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 -0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R23 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R24 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R25 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R26 2.06091 -0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R28 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R29 2.62231 0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R31 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R32 2.59806 0.00000 0.00000 0.00000 0.00000 2.59806 R33 2.78614 -0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 -0.00000 0.00000 0.00000 0.00000 2.62616 R35 2.04655 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-0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.052113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759264 -1.788615 2.573336 2 9 0 -3.574818 -1.117904 1.751766 3 9 0 -7.052544 -1.122876 -1.405407 4 8 0 -0.882028 0.262051 -1.288567 5 7 0 -2.111502 2.063641 0.702080 6 7 0 1.548881 -1.025123 0.243741 7 7 0 -1.791313 2.766976 -0.420151 8 7 0 -3.438898 3.816359 0.722255 9 7 0 8.657580 1.019068 -1.649281 10 6 0 -1.570865 -0.221842 -0.151413 11 6 0 -0.894436 -1.581159 0.257388 12 6 0 -1.432237 0.809491 1.004702 13 6 0 -3.057709 -0.467877 -0.480327 14 6 0 -0.816474 -2.551481 -0.935735 15 6 0 0.477238 -1.408282 0.870477 16 6 0 -3.986466 -0.899724 0.471618 17 6 0 -3.548642 -0.270470 -1.777060 18 6 0 2.662382 -0.996686 1.066530 19 6 0 -5.327288 -1.127106 0.195724 20 6 0 -4.886917 -0.485106 -2.106418 21 6 0 -3.094685 2.706126 1.362908 22 6 0 2.421635 -1.379275 2.364928 23 6 0 -5.754502 -0.909993 -1.108743 24 6 0 3.956494 -0.572111 0.501942 25 6 0 -2.618358 3.803191 -0.360792 26 6 0 5.141233 -0.601744 1.260289 27 6 0 4.020712 -0.122610 -0.829210 28 6 0 6.349500 -0.193966 0.713168 29 6 0 5.224539 0.287087 -1.387245 30 6 0 6.400544 0.255142 -0.618693 31 6 0 7.645238 0.676371 -1.187526 32 1 0 -1.536839 -2.021087 1.024865 33 1 0 -0.372160 1.022292 1.156655 34 1 0 -1.858023 0.424841 1.930452 35 1 0 -0.164093 -2.148556 -1.711256 36 1 0 -1.808307 -2.720588 -1.361867 37 1 0 -0.415542 -3.514111 -0.607279 38 1 0 -1.063161 1.220969 -1.357164 39 1 0 -2.850956 0.053118 -2.539710 40 1 0 -6.007482 -1.459884 0.969970 41 1 0 -5.254760 -0.328904 -3.113866 42 1 0 -3.515335 2.339382 2.288427 43 1 0 3.110590 -1.440080 3.194202 44 1 0 -2.621737 4.570501 -1.122407 45 1 0 5.125932 -0.950585 2.287055 46 1 0 3.111240 -0.098420 -1.417131 47 1 0 7.255713 -0.222486 1.308089 48 1 0 5.260959 0.632859 -2.414539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461961 0.000000 3 F 8.791925 4.697057 0.000000 4 O 4.670479 4.289408 6.325104 0.000000 5 N 5.155849 3.655867 6.245742 2.952966 0.000000 6 N 2.575545 5.341820 8.758639 3.148667 4.811335 7 N 6.018290 4.794830 6.616814 2.802783 1.362572 8 N 7.243397 5.042352 6.479308 4.818101 2.198729 9 N 9.386000 12.874989 15.857345 9.576394 11.072179 10 C 3.912613 2.905313 5.695012 1.414839 2.498834 11 C 2.853310 3.103581 6.395092 2.405733 3.868277 12 C 3.743454 2.977181 6.413307 2.421054 1.458038 13 C 5.063446 2.381633 4.152530 2.433030 2.949911 14 C 3.921542 4.109290 6.414832 2.836326 5.065460 15 C 1.767462 4.156939 7.871386 3.049441 4.334072 16 C 5.265861 1.362291 3.601924 3.753066 3.514276 17 C 6.307833 3.629248 3.625196 2.762795 3.695887 18 C 2.553327 6.275899 10.025277 4.437763 5.682288 19 C 6.567857 2.343609 2.353752 4.888069 4.558349 20 C 7.448396 4.124030 2.363918 4.155269 4.699649 21 C 6.043241 3.873621 6.163560 4.230801 1.347639 22 C 1.724666 6.033385 10.200061 5.191933 5.930267 23 C 7.533845 3.602327 1.348422 5.014681 5.039149 24 C 3.999105 7.653797 11.186610 5.226189 6.618748 25 C 7.161406 5.440119 6.709647 4.051578 2.100627 26 C 4.725930 8.745143 12.492627 6.597157 7.747131 27 C 4.998994 8.083571 11.133263 4.939214 6.687943 28 C 6.103596 10.021200 13.600222 7.517307 8.757024 29 C 6.319290 9.447543 12.357795 6.107415 7.831916 30 C 6.796325 10.344669 13.546344 7.313319 8.801706 31 C 8.224165 11.736631 14.809104 8.537923 10.034396 32 H 2.779189 2.344671 6.093932 3.315639 4.137563 33 H 3.344893 3.897641 7.469500 2.610946 2.077584 34 H 3.487532 2.315032 6.364467 3.367663 2.063690 35 H 4.397713 4.968683 6.971106 2.550514 5.230602 36 H 4.790284 3.922228 5.482390 3.124020 5.219258 37 H 3.804447 4.613884 7.099634 3.865380 5.975116 38 H 5.275193 4.630788 6.431846 0.978284 2.459594 39 H 6.524486 4.506888 4.508098 2.342155 3.885640 40 H 6.961874 2.577986 2.616896 5.859721 5.259815 41 H 8.404969 5.207600 2.604084 4.775115 5.492339 42 H 5.949263 3.499195 6.176041 4.903519 2.136183 43 H 2.456764 6.846831 11.160032 6.239669 6.764391 44 H 8.094940 6.444159 7.219881 4.649402 3.142203 45 H 4.455563 8.718806 12.727106 7.095853 7.998634 46 H 4.930759 7.468911 10.215290 4.011566 6.036770 47 H 6.801284 10.876535 14.591092 8.555713 9.661176 48 H 7.141968 9.924426 12.478915 6.256325 8.131029 6 7 8 9 10 6 N 0.000000 7 N 5.096828 0.000000 8 N 6.967558 2.262925 0.000000 9 N 7.635172 10.665145 12.640166 0.000000 10 C 3.245647 3.008962 4.534304 10.411751 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572392 12 C 3.582169 2.447629 3.625978 10.435131 1.555464 13 C 4.696325 3.474428 4.466115 11.866990 1.542537 14 C 3.052185 5.431585 7.083461 10.149664 2.571280 15 C 1.299242 4.923903 6.531076 8.897146 2.578105 16 C 5.541454 4.365619 4.754376 12.963482 2.585114 17 C 5.535149 3.762378 4.791742 12.274816 2.560604 18 C 1.384801 6.017538 7.778788 6.883407 4.472600 19 C 6.877093 5.295875 5.317998 14.268379 3.879526 20 C 6.872726 4.796071 5.347967 13.635429 3.858439 21 C 6.061144 2.209475 1.327229 12.248885 3.631555 22 C 2.320896 6.534293 8.002426 7.794417 4.859185 23 C 7.428450 5.449873 5.572520 14.550655 4.346590 24 C 2.463430 6.710964 8.602269 5.409235 5.576851 25 C 6.406556 1.327129 1.358841 11.685818 4.164370 26 C 3.757342 7.888748 9.665804 4.843276 6.869461 27 C 2.841778 6.503589 8.577196 4.845255 5.633382 28 C 4.894602 8.736385 10.578068 3.518501 7.967463 29 C 4.229949 7.503819 9.589624 3.519976 6.925591 30 C 5.091316 8.570603 10.549645 2.596133 7.999326 31 C 6.489158 9.695771 11.677536 1.164258 9.317557 32 H 3.335232 5.007831 6.146965 10.969038 2.149900 33 H 2.952240 2.746676 4.171378 9.455660 2.166980 34 H 4.068708 3.318943 3.932086 11.124096 2.198823 35 H 2.831677 5.336408 7.226793 9.373345 2.850323 36 H 4.089412 5.567807 7.052238 11.117663 2.786630 37 H 3.283025 6.432714 8.040157 10.195932 3.518752 38 H 3.798762 1.948932 4.087072 9.727225 1.947641 39 H 5.316838 3.602832 5.014786 11.583278 2.723637 40 H 7.603621 6.129833 5.873477 15.101978 4.740656 41 H 7.618909 5.369919 5.932654 14.054012 4.728495 42 H 6.414586 3.239056 2.154112 12.861906 4.036539 43 H 3.363978 7.402129 8.754226 7.763751 5.881604 44 H 7.111359 2.106056 2.153894 11.836945 5.001371 45 H 4.120192 8.306473 9.926160 5.643298 7.164096 46 H 2.461349 5.765370 7.925072 5.662558 4.851740 47 H 5.860460 9.683613 11.446841 3.500389 8.946431 48 H 4.857456 7.633255 9.780678 3.503114 7.247488 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093854 0.000000 15 C 1.512367 2.929612 3.899344 2.498599 0.000000 16 C 3.173467 3.119243 1.398313 3.841586 4.510252 17 C 3.591892 3.658371 1.400536 3.657263 4.950937 18 C 3.694222 4.475713 5.949104 4.304520 2.232197 19 C 4.456472 4.424508 2.458174 4.863793 5.850374 20 C 4.767475 4.825957 2.447544 4.712633 6.203895 21 C 4.944095 2.547404 3.670582 6.173850 5.470783 22 C 3.934312 4.636080 6.240940 4.770094 2.452530 23 C 5.092839 5.109329 2.804116 5.206585 6.557452 24 C 4.960798 5.585698 7.083415 5.363399 3.597252 25 C 5.687291 3.497671 4.295269 6.630173 6.185320 26 C 6.196319 6.728107 8.382739 6.642159 4.749243 27 C 5.240872 5.828096 7.095419 5.413791 4.134985 28 C 7.389632 7.851583 9.486572 7.721914 5.998565 29 C 6.605832 7.092742 8.365889 6.689930 5.523446 30 C 7.573391 8.018427 9.486856 7.750032 6.330100 31 C 8.950433 9.339386 10.787145 9.059967 7.743473 32 H 1.093270 2.832581 2.644071 2.155040 2.110894 33 H 2.803464 1.091850 3.480299 4.165016 2.590572 34 H 2.784184 1.089157 2.836908 4.261261 3.152353 35 H 2.175063 4.211254 3.565513 1.090588 2.761278 36 H 2.180698 4.266560 2.722651 1.092666 3.453871 37 H 2.171012 4.725006 4.034440 1.093292 2.723112 38 H 3.238390 2.425684 2.756676 3.803923 3.774675 39 H 3.784520 3.892007 2.134301 3.673661 4.984169 40 H 5.163886 5.107262 3.433453 5.636475 6.485688 41 H 5.652072 5.733256 3.432473 5.420561 7.063699 42 H 5.134673 2.885795 3.969398 6.449775 5.656518 43 H 4.968402 5.521935 7.245361 5.806326 3.512158 44 H 6.536843 4.481596 5.097802 7.349588 7.022897 45 H 6.384513 6.910273 8.652363 6.947044 4.881243 46 H 4.587807 5.228075 6.250602 4.655769 3.726507 47 H 8.329159 8.754284 10.470211 8.695928 6.895313 48 H 7.066114 7.518064 8.611216 7.018695 6.151551 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676114 6.869513 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394821 8.204952 2.430216 0.000000 21 C 3.819924 4.350356 6.851458 4.586992 5.043042 22 C 6.699130 7.350491 1.374835 8.050767 8.614372 23 C 2.371412 2.391956 8.693863 1.389707 1.388736 24 C 7.949771 7.849325 1.474364 9.305397 9.220469 25 C 4.968102 4.412025 7.277520 5.652950 5.155876 26 C 9.166553 9.211360 2.517583 10.535618 10.578853 27 C 8.149292 7.629902 2.490562 9.457516 9.006027 28 C 10.362849 10.206876 3.789996 11.725438 11.588439 29 C 9.471351 8.799519 3.772762 10.763215 10.166368 30 C 10.507733 10.030173 4.287296 11.837057 11.409122 31 C 11.854677 11.249311 5.719155 13.170131 12.619362 32 H 2.750310 3.868177 4.322568 3.981731 4.836031 33 H 4.150497 4.513086 3.645935 5.486036 5.770868 34 H 2.900507 4.133678 4.816759 4.177753 5.128209 35 H 4.575484 3.871267 4.126967 5.598082 5.022777 36 H 3.379584 3.033847 5.371779 4.165153 3.876800 37 H 4.555275 4.658960 4.314241 5.519769 5.604952 38 H 4.048147 2.928877 4.967088 5.109570 4.253608 39 H 3.356395 1.083103 6.671128 3.873984 2.150015 40 H 2.155607 3.873857 8.682766 1.082987 3.416141 41 H 3.845790 2.168249 8.977905 3.405257 1.083817 42 H 3.743603 4.831213 7.126469 4.436115 5.401262 43 H 7.620541 8.392068 2.219116 8.960280 9.642026 44 H 5.858904 4.972195 7.981662 6.443617 5.626587 45 H 9.291619 9.603531 2.749706 10.661830 10.944241 46 H 7.388294 6.671820 2.678978 8.652644 8.037112 47 H 11.293578 11.236304 4.664378 12.664423 12.616310 48 H 9.807833 8.878708 4.639597 11.046354 10.213921 21 22 23 24 25 21 C 0.000000 22 C 6.937170 0.000000 23 C 5.124450 8.895832 0.000000 24 C 7.823505 2.545196 9.849463 0.000000 25 C 2.097994 7.725868 5.710423 7.944575 0.000000 26 C 8.875973 3.036610 11.154567 1.406973 9.068772 27 C 7.964672 3.786657 9.810857 1.406464 7.727133 28 C 9.900775 4.422826 12.261277 2.431890 9.876900 29 C 9.089806 4.971100 11.047619 2.432116 8.656075 30 C 10.004671 5.234981 12.220590 2.813103 9.695141 31 C 11.223661 6.643164 13.493546 4.244978 10.761129 32 H 4.988757 4.228145 4.855460 5.705234 6.083744 33 H 3.207800 3.877208 6.151044 4.659187 3.883484 34 H 2.656257 4.664662 5.118695 6.069857 4.152248 35 H 6.450332 4.888052 5.757580 4.935855 6.578029 36 H 6.207124 5.794871 4.349112 6.428271 6.649664 37 H 7.053424 4.630455 5.961324 5.385206 7.645657 38 H 3.705614 5.723551 5.158623 5.645206 3.174786 39 H 4.725281 7.342169 3.377251 7.482242 4.343367 40 H 5.098472 8.544145 2.165047 10.014390 6.399769 41 H 5.823987 9.489336 2.146608 9.898506 5.621765 42 H 1.080756 7.005845 5.207021 8.215628 3.156844 43 H 7.684407 1.079839 9.868444 2.952488 8.541120 44 H 3.142668 8.543825 6.312702 8.506356 1.081126 45 H 9.044563 2.739171 11.398110 2.167361 9.464857 46 H 7.355787 4.052174 8.908150 2.149809 7.011899 47 H 10.756882 5.081670 13.250638 3.414228 10.792985 48 H 9.401295 5.912170 11.199370 3.414594 8.737994 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794151 0.000000 29 C 2.793993 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459483 2.459921 1.431875 32 H 6.831297 6.158586 8.101227 7.540701 8.419296 33 H 5.748543 4.954976 6.845195 6.191526 7.043430 34 H 7.105813 6.517282 8.320345 7.822325 8.644701 35 H 6.274487 4.732342 7.219775 5.922389 7.075727 36 H 7.724074 6.403958 8.788596 7.649031 8.763134 37 H 6.545796 5.588550 7.650670 6.846018 7.788866 38 H 6.976235 5.284856 7.825335 6.356745 7.562080 39 H 8.873778 7.083538 9.761694 8.160670 9.450998 40 H 11.185461 10.275701 12.424311 11.608904 12.626332 41 H 11.282036 9.554925 12.219789 10.638438 11.933696 42 H 9.200188 8.518982 10.306030 9.700921 10.541349 43 H 2.926831 4.330345 4.266013 5.333061 5.313731 44 H 9.627724 8.138390 10.322431 8.943256 10.013870 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413233 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360234 3.261288 0.000000 34 H 10.004850 2.627891 1.778622 0.000000 35 H 8.321067 3.063828 4.280476 4.770095 0.000000 36 H 10.046852 2.501897 4.734408 4.553632 1.775594 37 H 9.103461 2.479984 4.867473 4.902670 1.773903 38 H 8.727060 4.050847 2.614621 3.474773 3.505339 39 H 10.601270 4.328444 4.554870 4.594176 3.571125 40 H 13.986248 4.506064 6.160592 4.657545 6.465945 41 H 13.081716 5.815111 6.625923 6.127895 5.585100 42 H 11.807042 4.952244 3.590986 2.557400 6.882577 43 H 6.651461 5.161607 4.726989 5.455466 5.940455 44 H 10.980859 7.016895 4.779593 5.204778 7.178613 45 H 4.589837 6.865247 5.949711 7.127032 6.738396 46 H 4.605448 5.591479 4.473751 6.014457 3.875226 47 H 2.681001 8.979095 7.730256 9.157868 8.238914 48 H 2.681835 8.067404 6.681102 8.342789 6.136943 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011376 4.837636 0.000000 39 H 3.188710 4.731876 2.441005 0.000000 40 H 4.965874 6.162577 6.086776 4.956883 0.000000 41 H 4.546173 6.312412 4.801834 2.500773 4.303885 42 H 6.468530 7.228914 4.533689 5.383244 4.731125 43 H 6.825907 5.584484 6.724308 8.405202 9.385459 44 H 7.340231 8.396047 3.701842 4.740047 7.225431 45 H 8.033132 6.756979 7.503389 9.377410 11.222611 46 H 5.575012 4.976043 4.378357 6.068849 9.523808 47 H 9.773721 8.564554 8.853858 10.817868 13.325082 48 H 7.894825 7.258528 6.438821 8.133569 11.950408 41 42 43 44 45 41 H 0.000000 42 H 6.271373 0.000000 43 H 10.535915 7.681643 0.000000 44 H 5.907866 4.172553 9.360544 0.000000 45 H 11.718156 9.246371 2.263652 10.106097 0.000000 46 H 8.539437 7.974054 4.802545 7.399508 4.301878 47 H 13.269398 11.114841 4.714021 11.244734 2.454479 48 H 10.582740 10.102151 6.354458 8.905702 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2288997532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2445. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3588 804. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2445. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2323 1704. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000640 -0.000002241 -0.000001813 2 9 0.000000314 -0.000001996 -0.000000563 3 9 -0.000000342 0.000000350 -0.000000161 4 8 -0.000000214 0.000001128 0.000000433 5 7 -0.000000303 -0.000000766 0.000002118 6 7 -0.000000041 -0.000000012 -0.000000992 7 7 -0.000000583 0.000000033 0.000003289 8 7 -0.000000579 -0.000000799 0.000003883 9 7 -0.000000504 0.000002473 0.000000039 10 6 -0.000000224 -0.000000199 0.000000202 11 6 0.000000134 -0.000000151 -0.000001208 12 6 -0.000000025 -0.000000982 0.000000908 13 6 -0.000000276 -0.000000028 -0.000000130 14 6 0.000000172 0.000000687 -0.000002115 15 6 0.000000104 -0.000000808 -0.000001240 16 6 0.000000508 -0.000000800 -0.000000461 17 6 0.000000059 0.000001149 0.000000651 18 6 0.000000537 -0.000000759 -0.000000809 19 6 0.000000107 -0.000000859 -0.000000230 20 6 -0.000000143 0.000001335 0.000000119 21 6 0.000000389 -0.000002147 0.000002833 22 6 0.000000343 -0.000001808 -0.000001411 23 6 0.000000159 0.000000287 0.000000140 24 6 0.000000033 0.000000038 -0.000001029 25 6 -0.000000344 -0.000000049 0.000003496 26 6 0.000000263 -0.000000496 -0.000001063 27 6 -0.000000057 0.000001245 -0.000000563 28 6 0.000000013 0.000000110 -0.000000777 29 6 -0.000000317 0.000001808 -0.000000255 30 6 -0.000000208 0.000001318 -0.000000472 31 6 0.000000168 0.000002103 -0.000000428 32 1 0.000000456 -0.000001108 -0.000001538 33 1 -0.000000063 -0.000001093 0.000001057 34 1 0.000000163 -0.000001963 0.000000640 35 1 0.000000042 0.000001505 -0.000001825 36 1 0.000000194 0.000000991 -0.000002145 37 1 0.000000351 0.000000456 -0.000003044 38 1 -0.000000229 0.000001075 0.000001228 39 1 -0.000000365 0.000001900 0.000000502 40 1 0.000000279 -0.000001625 -0.000000475 41 1 -0.000000382 0.000002150 0.000000374 42 1 -0.000000097 -0.000002459 0.000002683 43 1 0.000000543 -0.000002469 -0.000001646 44 1 -0.000000748 0.000000793 0.000004458 45 1 0.000000389 -0.000001436 -0.000001308 46 1 -0.000000158 0.000001620 -0.000000402 47 1 0.000000209 -0.000000283 -0.000000946 48 1 -0.000000370 0.000002781 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004458 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000083 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= -1.46D-11 DEPred=-7.05D-12 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00076 0.00240 0.00341 0.00462 0.00499 Eigenvalues --- 0.00740 0.00962 0.01296 0.01407 0.01472 Eigenvalues --- 0.01746 0.01780 0.01875 0.02002 0.02018 Eigenvalues --- 0.02081 0.02089 0.02112 0.02119 0.02129 Eigenvalues --- 0.02139 0.02147 0.02162 0.02185 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02259 0.02392 Eigenvalues --- 0.02445 0.02506 0.02898 0.03779 0.04295 Eigenvalues --- 0.04751 0.04914 0.05397 0.05515 0.05518 Eigenvalues --- 0.05621 0.05843 0.05877 0.06519 0.07210 Eigenvalues --- 0.08024 0.08254 0.08301 0.09409 0.12459 Eigenvalues --- 0.14182 0.15253 0.15339 0.15980 0.15993 Eigenvalues --- 0.16003 0.16004 0.16007 0.16010 0.16021 Eigenvalues --- 0.16037 0.16080 0.16132 0.16250 0.17186 Eigenvalues --- 0.18121 0.18846 0.19826 0.20133 0.21971 Eigenvalues --- 0.22344 0.22714 0.23015 0.23928 0.23949 Eigenvalues --- 0.24057 0.24399 0.24893 0.24960 0.25024 Eigenvalues --- 0.25230 0.25421 0.25764 0.26034 0.26360 Eigenvalues --- 0.26777 0.27711 0.28533 0.29316 0.30695 Eigenvalues --- 0.31288 0.31648 0.32606 0.34257 0.34420 Eigenvalues --- 0.34547 0.34656 0.34725 0.34833 0.35128 Eigenvalues --- 0.35217 0.35437 0.35482 0.35518 0.35535 Eigenvalues --- 0.35622 0.35675 0.35733 0.35937 0.36082 Eigenvalues --- 0.36135 0.40824 0.41026 0.41459 0.41815 Eigenvalues --- 0.41956 0.42741 0.43942 0.44558 0.45090 Eigenvalues --- 0.45639 0.46135 0.46505 0.46885 0.47148 Eigenvalues --- 0.47211 0.48098 0.48650 0.49445 0.50665 Eigenvalues --- 0.51310 0.53009 0.53732 0.54967 0.59380 Eigenvalues --- 0.61972 0.63239 1.25568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.15280712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.26455 0.73545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 -0.00000 0.00000 0.00000 3.34002 R2 3.25915 -0.00000 -0.00000 0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 -0.00000 0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 -0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 0.00000 0.00000 2.67366 R6 1.84869 -0.00000 -0.00000 0.00000 0.00000 1.84869 R7 2.57489 -0.00000 -0.00000 0.00000 0.00000 2.57489 R8 2.75529 -0.00000 -0.00000 0.00000 0.00000 2.75529 R9 2.54667 -0.00000 -0.00000 0.00000 -0.00000 2.54667 R10 2.45521 -0.00000 -0.00000 -0.00000 -0.00000 2.45521 R11 2.61690 0.00000 0.00000 -0.00000 0.00000 2.61690 R12 2.50791 -0.00000 -0.00000 0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 -0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 -0.00000 -0.00000 2.56784 R15 2.20013 -0.00000 -0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 -0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 -0.00000 -0.00000 0.00000 0.00000 2.85796 R21 2.06598 -0.00000 -0.00000 0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 -0.00000 0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 -0.00000 0.00000 0.00000 2.05821 R24 2.64243 -0.00000 -0.00000 0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 -0.00000 0.00000 -0.00000 2.64663 R26 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R27 2.06484 -0.00000 -0.00000 0.00000 0.00000 2.06484 R28 2.06602 0.00000 0.00000 -0.00000 0.00000 2.06602 R29 2.62231 0.00000 0.00000 0.00000 0.00000 2.62231 R30 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R31 2.04677 -0.00000 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0.00000 -0.71566 D7 1.40947 -0.00000 0.00000 0.00000 0.00000 1.40947 D8 3.12109 -0.00000 0.00000 -0.00000 -0.00000 3.12109 D9 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D10 -0.99103 -0.00000 0.00000 -0.00000 -0.00000 -0.99103 D11 1.09866 0.00000 0.00000 -0.00000 0.00000 1.09866 D12 -3.12751 -0.00000 0.00000 -0.00000 0.00000 -3.12751 D13 2.12701 0.00000 0.00000 -0.00000 0.00000 2.12701 D14 -2.06649 0.00000 0.00000 -0.00000 0.00000 -2.06648 D15 -0.00946 0.00000 0.00000 0.00000 0.00000 -0.00946 D16 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D17 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D18 -3.12337 0.00000 -0.00000 0.00000 -0.00000 -3.12337 D19 0.02440 -0.00000 -0.00000 0.00000 -0.00000 0.02440 D20 -0.00745 -0.00000 -0.00000 -0.00000 -0.00000 -0.00745 D21 -3.11257 -0.00000 -0.00000 -0.00000 -0.00000 -3.11258 D22 0.00469 -0.00000 0.00000 -0.00000 0.00000 0.00469 D23 -3.13416 0.00000 -0.00000 0.00000 -0.00000 -3.13416 D24 0.00591 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 3.14104 D98 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D99 -0.00168 0.00000 0.00000 -0.00000 0.00000 -0.00168 D100 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D101 -3.13781 0.00000 -0.00000 0.00000 -0.00000 -3.13781 D102 0.00919 -0.00000 -0.00001 0.00000 -0.00001 0.00918 D103 0.00306 0.00000 -0.00000 0.00000 -0.00000 0.00306 D104 -3.13312 -0.00000 -0.00001 -0.00000 -0.00001 -3.13313 D105 3.13849 0.00000 0.00000 -0.00000 0.00000 3.13849 D106 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D107 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00239 D108 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D109 -0.00170 -0.00000 0.00000 -0.00000 0.00000 -0.00169 D110 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D113 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D114 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 -0.00000 0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 -0.00000 0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 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=-2.198982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788632 2.573327 2 9 0 -3.574814 -1.117912 1.751764 3 9 0 -7.052549 -1.122864 -1.405401 4 8 0 -0.882030 0.262052 -1.288570 5 7 0 -2.111498 2.063638 0.702085 6 7 0 1.548880 -1.025124 0.243737 7 7 0 -1.791308 2.766975 -0.420144 8 7 0 -3.438889 3.816359 0.722266 9 7 0 8.657580 1.019072 -1.649277 10 6 0 -1.570865 -0.221844 -0.151416 11 6 0 -0.894437 -1.581162 0.257380 12 6 0 -1.432235 0.809485 1.004702 13 6 0 -3.057710 -0.467876 -0.480328 14 6 0 -0.816476 -2.551479 -0.935747 15 6 0 0.477237 -1.408288 0.870470 16 6 0 -3.986465 -0.899726 0.471617 17 6 0 -3.548646 -0.270462 -1.777058 18 6 0 2.662381 -0.996690 1.066527 19 6 0 -5.327289 -1.127105 0.195726 20 6 0 -4.886923 -0.485094 -2.106414 21 6 0 -3.094679 2.706123 1.362916 22 6 0 2.421633 -1.379287 2.364922 23 6 0 -5.754505 -0.909985 -1.108739 24 6 0 3.956493 -0.572111 0.501942 25 6 0 -2.618351 3.803193 -0.360781 26 6 0 5.141223 -0.601699 1.260304 27 6 0 4.020720 -0.122651 -0.829224 28 6 0 6.349491 -0.193920 0.713184 29 6 0 5.224547 0.287046 -1.387258 30 6 0 6.400543 0.255144 -0.618691 31 6 0 7.645238 0.676373 -1.187524 32 1 0 -1.536839 -2.021093 1.024856 33 1 0 -0.372158 1.022284 1.156656 34 1 0 -1.858022 0.424833 1.930451 35 1 0 -0.164094 -2.148552 -1.711266 36 1 0 -1.808308 -2.720584 -1.361880 37 1 0 -0.415545 -3.514112 -0.607294 38 1 0 -1.063159 1.220971 -1.357163 39 1 0 -2.850962 0.053128 -2.539709 40 1 0 -6.007481 -1.459886 0.969973 41 1 0 -5.254768 -0.328886 -3.113860 42 1 0 -3.515328 2.339377 2.288434 43 1 0 3.110588 -1.440099 3.194196 44 1 0 -2.621729 4.570505 -1.122394 45 1 0 5.125915 -0.950503 2.287082 46 1 0 3.111255 -0.098495 -1.417156 47 1 0 7.255696 -0.222406 1.308117 48 1 0 5.260974 0.632785 -2.414564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461956 0.000000 3 F 8.791923 4.697057 0.000000 4 O 4.670481 4.289407 6.325104 0.000000 5 N 5.155850 3.655869 6.245741 2.952966 0.000000 6 N 2.575545 5.341816 8.758641 3.148668 4.811330 7 N 6.018292 4.794833 6.616815 2.802783 1.362572 8 N 7.243398 5.042357 6.479307 4.818100 2.198728 9 N 9.386001 12.874986 15.857349 9.576395 11.072175 10 C 3.912613 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743455 2.977181 6.413306 2.421055 1.458038 13 C 5.063446 2.381633 4.152530 2.433030 2.949911 14 C 3.921541 4.109289 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049442 4.334071 16 C 5.265859 1.362291 3.601924 3.753066 3.514277 17 C 6.307834 3.629248 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025278 4.437765 5.682283 19 C 6.567854 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043242 3.873626 6.163558 4.230800 1.347639 22 C 1.724666 6.033379 10.200059 5.191935 5.930264 23 C 7.533843 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186612 5.226190 6.618741 25 C 7.161408 5.440123 6.709648 4.051578 2.100627 26 C 4.725931 8.745131 12.492625 6.597151 7.747102 27 C 4.998995 8.083575 11.133269 4.939225 6.687963 28 C 6.103596 10.021189 13.600220 7.517301 8.756998 29 C 6.319291 9.447546 12.357801 6.107425 7.831933 30 C 6.796326 10.344665 13.546346 7.313320 8.801701 31 C 8.224166 11.736628 14.809107 8.537925 10.034391 32 H 2.779188 2.344669 6.093932 3.315639 4.137564 33 H 3.344894 3.897640 7.469499 2.610948 2.077584 34 H 3.487534 2.315031 6.364463 3.367663 2.063690 35 H 4.397712 4.968683 6.971112 2.550513 5.230601 36 H 4.790283 3.922229 5.482395 3.124017 5.219258 37 H 3.804445 4.613882 7.099638 3.865379 5.975116 38 H 5.275195 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506888 4.508098 2.342155 3.885638 40 H 6.961870 2.577985 2.616897 5.859721 5.259816 41 H 8.404970 5.207600 2.604083 4.775116 5.492336 42 H 5.949264 3.499200 6.176039 4.903519 2.136183 43 H 2.456763 6.846826 11.160030 6.239672 6.764390 44 H 8.094942 6.444163 7.219883 4.649402 3.142203 45 H 4.455564 8.718789 12.727101 7.095842 7.998587 46 H 4.930760 7.468921 10.215301 4.011589 6.036815 47 H 6.801284 10.876521 14.591089 8.555703 9.661138 48 H 7.141969 9.924433 12.478925 6.256341 8.131062 6 7 8 9 10 6 N 0.000000 7 N 5.096824 0.000000 8 N 6.967553 2.262925 0.000000 9 N 7.635172 10.665140 12.640159 0.000000 10 C 3.245646 3.008962 4.534304 10.411751 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582166 2.447629 3.625978 10.435129 1.555464 13 C 4.696325 3.474429 4.466116 11.866991 1.542537 14 C 3.052188 5.431584 7.083461 10.149665 2.571280 15 C 1.299241 4.923902 6.531075 8.897146 2.578105 16 C 5.541453 4.365622 4.754379 12.963482 2.585114 17 C 5.535152 3.762377 4.791740 12.274819 2.560604 18 C 1.384802 6.017534 7.778782 6.883408 4.472599 19 C 6.877093 5.295877 5.318000 14.268380 3.879526 20 C 6.872729 4.796070 5.347965 13.635433 3.858439 21 C 6.061139 2.209475 1.327229 12.248879 3.631556 22 C 2.320896 6.534291 8.002423 7.794418 4.859185 23 C 7.428451 5.449874 5.572520 14.550658 4.346590 24 C 2.463430 6.710958 8.602261 5.409235 5.576850 25 C 6.406552 1.327129 1.358841 11.685811 4.164370 26 C 3.757343 7.888718 9.665767 4.843276 6.869453 27 C 2.841776 6.503611 8.577219 4.845255 5.633390 28 C 4.894603 8.736357 10.578034 3.518501 7.967456 29 C 4.229948 7.503838 9.589644 3.519976 6.925598 30 C 5.091316 8.570598 10.549637 2.596133 7.999326 31 C 6.489158 9.695766 11.677529 1.164258 9.317557 32 H 3.335231 5.007832 6.146966 10.969037 2.149900 33 H 2.952235 2.746677 4.171377 9.455657 2.166981 34 H 4.068705 3.318943 3.932086 11.124094 2.198823 35 H 2.831679 5.336407 7.226792 9.373346 2.850323 36 H 4.089414 5.567806 7.052239 11.117664 2.786629 37 H 3.283029 6.432714 8.040158 10.195934 3.518752 38 H 3.798760 1.948932 4.087072 9.727223 1.947641 39 H 5.316842 3.602830 5.014782 11.583283 2.723637 40 H 7.603619 6.129836 5.873480 15.101977 4.740655 41 H 7.618913 5.369918 5.932650 14.054018 4.728496 42 H 6.414582 3.239056 2.154112 12.861900 4.036540 43 H 3.363978 7.402129 8.754224 7.763754 5.881604 44 H 7.111355 2.106056 2.153894 11.836938 5.001372 45 H 4.120195 8.306425 9.926101 5.643298 7.164083 46 H 2.461345 5.765420 7.925124 5.662558 4.851759 47 H 5.860461 9.683572 11.446790 3.500390 8.946419 48 H 4.857454 7.633293 9.780719 3.503115 7.247500 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591893 3.658370 1.400536 3.657267 4.950938 18 C 3.694223 4.475709 5.949104 4.304522 2.232197 19 C 4.456472 4.424507 2.458174 4.863796 5.850373 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636078 6.240939 4.770094 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585693 7.083415 5.363402 3.597252 25 C 5.687291 3.497671 4.295271 6.630173 6.185320 26 C 6.196322 6.728085 8.382733 6.642173 4.749244 27 C 5.240871 5.828111 7.095426 5.413780 4.134984 28 C 7.389634 7.851564 9.486567 7.721925 5.998565 29 C 6.605831 7.092755 8.365896 6.689921 5.523445 30 C 7.573392 8.018424 9.486857 7.750034 6.330100 31 C 8.950433 9.339384 10.787146 9.059968 7.743473 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152352 35 H 2.175063 4.211253 3.565515 1.090588 2.761278 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784521 3.892006 2.134301 3.673664 4.984172 40 H 5.163885 5.107261 3.433453 5.636477 6.485686 41 H 5.652074 5.733254 3.432473 5.420566 7.063701 42 H 5.134674 2.885795 3.969398 6.449777 5.656518 43 H 4.968402 5.521934 7.245360 5.806326 3.512158 44 H 6.536843 4.481596 5.097804 7.349588 7.022896 45 H 6.384517 6.910238 8.652352 6.947068 4.881246 46 H 4.587803 5.228109 6.250617 4.655744 3.726505 47 H 8.329162 8.754256 10.470202 8.695945 6.895314 48 H 7.066111 7.518089 8.611227 7.018678 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819927 4.350354 6.851453 4.586994 5.043040 22 C 6.699127 7.350492 1.374835 8.050764 8.614373 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949769 7.849328 1.474364 9.305396 9.220471 25 C 4.968105 4.412024 7.277514 5.652953 5.155875 26 C 9.166545 9.211358 2.517584 10.535612 10.578851 27 C 8.149297 7.629911 2.490562 9.457521 9.006035 28 C 10.362842 10.206874 3.789996 11.725433 11.588438 29 C 9.471356 8.799527 3.772762 10.763220 10.166376 30 C 10.507732 10.030177 4.287296 11.837057 11.409126 31 C 11.854676 11.249315 5.719156 13.170131 12.619366 32 H 2.750310 3.868177 4.322567 3.981730 4.836032 33 H 4.150496 4.513086 3.645930 5.486035 5.770867 34 H 2.900504 4.133675 4.816755 4.177750 5.128205 35 H 4.575486 3.871272 4.126969 5.598085 5.022783 36 H 3.379586 3.033850 5.371781 4.165157 3.876804 37 H 4.555275 4.658963 4.314246 5.519771 5.604956 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356395 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416141 41 H 3.845790 2.168249 8.977908 3.405257 1.083817 42 H 3.743605 4.831211 7.126464 4.436116 5.401259 43 H 7.620538 8.392069 2.219116 8.960276 9.642027 44 H 5.858908 4.972195 7.981657 6.443621 5.626586 45 H 9.291607 9.603525 2.749707 10.661821 10.944237 46 H 7.388306 6.671835 2.678978 8.652655 8.037125 47 H 11.293568 11.236299 4.664378 12.664414 12.616307 48 H 9.807842 8.878721 4.639598 11.046363 10.213933 21 22 23 24 25 21 C 0.000000 22 C 6.937167 0.000000 23 C 5.124449 8.895831 0.000000 24 C 7.823497 2.545196 9.849464 0.000000 25 C 2.097994 7.725865 5.710424 7.944567 0.000000 26 C 8.875939 3.036609 11.154564 1.406973 9.068737 27 C 7.964693 3.786658 9.810863 1.406464 7.727157 28 C 9.900744 4.422827 12.261275 2.431890 9.876867 29 C 9.089824 4.971101 11.047626 2.432116 8.656096 30 C 10.004664 5.234982 12.220592 2.813104 9.695134 31 C 11.223655 6.643166 13.493548 4.244979 10.761123 32 H 4.988759 4.228144 4.855460 5.705233 6.083746 33 H 3.207799 3.877205 6.151043 4.659181 3.883485 34 H 2.656257 4.664661 5.118691 6.069853 4.152248 35 H 6.450333 4.888053 5.757585 4.935858 6.578028 36 H 6.207125 5.794872 4.349117 6.428274 6.649664 37 H 7.053425 4.630457 5.961327 5.385210 7.645657 38 H 3.705613 5.723551 5.158625 5.645203 3.174786 39 H 4.725278 7.342171 3.377251 7.482246 4.343364 40 H 5.098475 8.544141 2.165047 10.014388 6.399773 41 H 5.823984 9.489338 2.146608 9.898510 5.621762 42 H 1.080756 7.005842 5.207019 8.215621 3.156844 43 H 7.684405 1.079839 9.868442 2.952489 8.541119 44 H 3.142668 8.543822 6.312704 8.506349 1.081126 45 H 9.044509 2.739170 11.398104 2.167361 9.464801 46 H 7.355833 4.052176 8.908161 2.149809 7.011952 47 H 10.756837 5.081670 13.250633 3.414228 10.792936 48 H 9.401330 5.912172 11.199379 3.414594 8.738036 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459921 1.431876 32 H 6.831298 6.158584 8.101228 7.540699 8.419296 33 H 5.748516 4.954994 6.845172 6.191541 7.043426 34 H 7.105793 6.517296 8.320328 7.822337 8.644699 35 H 6.274502 4.732329 7.219787 5.922378 7.075728 36 H 7.724087 6.403948 8.788607 7.649022 8.763135 37 H 6.545819 5.588533 7.650689 6.846004 7.788869 38 H 6.976218 5.284871 7.825320 6.356758 7.562078 39 H 8.873777 7.083549 9.761694 8.160680 9.451003 40 H 11.185454 10.275705 12.424305 11.608908 12.626331 41 H 11.282037 9.554934 12.219791 10.638447 11.933702 42 H 9.200156 8.519002 10.306001 9.700938 10.541343 43 H 2.926830 4.330348 4.266013 5.333064 5.313733 44 H 9.627688 8.138415 10.322397 8.943278 10.013863 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360231 3.261288 0.000000 34 H 10.004848 2.627892 1.778623 0.000000 35 H 8.321067 3.063828 4.280475 4.770095 0.000000 36 H 10.046853 2.501898 4.734407 4.553632 1.775594 37 H 9.103463 2.479984 4.867472 4.902670 1.773903 38 H 8.727058 4.050847 2.614621 3.474773 3.505338 39 H 10.601275 4.328445 4.554870 4.594173 3.571131 40 H 13.986247 4.506062 6.160590 4.657541 6.465947 41 H 13.081722 5.815112 6.625922 6.127892 5.585107 42 H 11.807036 4.952247 3.590985 2.557400 6.882578 43 H 6.651463 5.161606 4.726989 5.455466 5.940455 44 H 10.980852 7.016896 4.779593 5.204778 7.178612 45 H 4.589836 6.865251 5.949669 7.126998 6.738420 46 H 4.605448 5.591475 4.473792 6.014487 3.875196 47 H 2.681001 8.979097 7.730223 9.157842 8.238931 48 H 2.681835 8.067400 6.681130 8.342811 6.136923 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188713 4.731879 2.441006 0.000000 40 H 4.965878 6.162578 6.086778 4.956883 0.000000 41 H 4.546178 6.312417 4.801836 2.500774 4.303885 42 H 6.468533 7.228916 4.533689 5.383241 4.731127 43 H 6.825907 5.584485 6.724309 8.405205 9.385454 44 H 7.340230 8.396047 3.701842 4.740044 7.225435 45 H 8.033154 6.757017 7.503363 9.377406 11.222600 46 H 5.574989 4.976005 4.378392 6.068866 9.523818 47 H 9.773738 8.564582 8.853835 10.817865 13.325072 48 H 7.894807 7.258501 6.438845 8.133583 11.950415 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535917 7.681641 0.000000 44 H 5.907864 4.172553 9.360544 0.000000 45 H 11.718155 9.246318 2.263648 10.106040 0.000000 46 H 8.539450 7.974097 4.802549 7.399564 4.301879 47 H 13.269398 11.114797 4.714020 11.244683 2.454479 48 H 10.582753 10.102184 6.354462 8.905749 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2288863496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3102 360. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 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 0.000000528 -0.000002222 -0.000001649 2 9 0.000000338 -0.000002017 -0.000000501 3 9 -0.000000053 0.000000391 -0.000000078 4 8 -0.000000203 0.000001064 0.000000448 5 7 -0.000000134 -0.000000877 0.000002130 6 7 0.000000133 -0.000000038 -0.000001017 7 7 -0.000000465 0.000000106 0.000002895 8 7 -0.000000471 -0.000000980 0.000003934 9 7 -0.000000372 0.000002508 -0.000000024 10 6 -0.000000012 -0.000000056 0.000000082 11 6 0.000000209 -0.000000344 -0.000001214 12 6 0.000000006 -0.000001049 0.000001000 13 6 -0.000000027 0.000000031 0.000000036 14 6 0.000000182 0.000000734 -0.000002092 15 6 0.000000206 -0.000000745 -0.000001236 16 6 0.000000178 -0.000000906 -0.000000297 17 6 -0.000000164 0.000001148 0.000000310 18 6 0.000000264 -0.000000648 -0.000001122 19 6 0.000000176 -0.000000836 -0.000000265 20 6 -0.000000190 0.000001293 0.000000224 21 6 -0.000000097 -0.000001712 0.000002875 22 6 0.000000456 -0.000001831 -0.000001445 23 6 -0.000000061 0.000000281 -0.000000044 24 6 0.000000113 0.000000015 -0.000000897 25 6 -0.000000432 -0.000000052 0.000003750 26 6 0.000000195 -0.000000519 -0.000001069 27 6 -0.000000111 0.000001213 -0.000000495 28 6 0.000000096 0.000000093 -0.000000770 29 6 -0.000000309 0.000001871 -0.000000345 30 6 -0.000000168 0.000001296 -0.000000408 31 6 -0.000000031 0.000002056 -0.000000324 32 1 0.000000371 -0.000001108 -0.000001558 33 1 -0.000000029 -0.000001102 0.000001042 34 1 0.000000183 -0.000001956 0.000000672 35 1 0.000000048 0.000001503 -0.000001835 36 1 0.000000162 0.000000992 -0.000002143 37 1 0.000000347 0.000000479 -0.000003025 38 1 -0.000000313 0.000001060 0.000001289 39 1 -0.000000331 0.000001918 0.000000477 40 1 0.000000277 -0.000001613 -0.000000503 41 1 -0.000000344 0.000002146 0.000000414 42 1 -0.000000031 -0.000002498 0.000002629 43 1 0.000000543 -0.000002504 -0.000001583 44 1 -0.000000710 0.000000704 0.000004489 45 1 0.000000386 -0.000001438 -0.000001387 46 1 -0.000000163 0.000001643 -0.000000383 47 1 0.000000188 -0.000000301 -0.000000988 48 1 -0.000000368 0.000002804 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004489 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000021 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 93 DE= 2.77D-11 DEPred=-2.20D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00241 0.00315 0.00483 0.00504 Eigenvalues --- 0.00735 0.00962 0.01297 0.01405 0.01473 Eigenvalues --- 0.01747 0.01777 0.01875 0.02003 0.02018 Eigenvalues --- 0.02081 0.02089 0.02113 0.02119 0.02130 Eigenvalues --- 0.02139 0.02147 0.02162 0.02185 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02259 0.02393 Eigenvalues --- 0.02445 0.02512 0.02898 0.03778 0.04287 Eigenvalues --- 0.04766 0.04912 0.05402 0.05517 0.05519 Eigenvalues --- 0.05621 0.05847 0.05878 0.06514 0.07213 Eigenvalues --- 0.08036 0.08255 0.08295 0.09410 0.12482 Eigenvalues --- 0.14185 0.15313 0.15354 0.15983 0.15994 Eigenvalues --- 0.16002 0.16005 0.16006 0.16013 0.16020 Eigenvalues --- 0.16031 0.16081 0.16130 0.16221 0.17189 Eigenvalues --- 0.18121 0.18902 0.19853 0.20272 0.21973 Eigenvalues --- 0.22351 0.22718 0.23033 0.23921 0.23970 Eigenvalues --- 0.24074 0.24395 0.24881 0.24948 0.25014 Eigenvalues --- 0.25230 0.25426 0.25765 0.26035 0.26360 Eigenvalues --- 0.26740 0.27724 0.28547 0.29361 0.30719 Eigenvalues --- 0.31279 0.31708 0.32780 0.34278 0.34422 Eigenvalues --- 0.34548 0.34661 0.34728 0.34839 0.35133 Eigenvalues --- 0.35227 0.35437 0.35493 0.35517 0.35535 Eigenvalues --- 0.35620 0.35674 0.35733 0.35937 0.36093 Eigenvalues --- 0.36145 0.40853 0.41037 0.41503 0.41835 Eigenvalues --- 0.41989 0.42775 0.43965 0.44417 0.45044 Eigenvalues --- 0.45612 0.46144 0.46476 0.46879 0.47171 Eigenvalues --- 0.47186 0.48133 0.48727 0.49432 0.50773 Eigenvalues --- 0.51285 0.53005 0.53641 0.54972 0.59490 Eigenvalues --- 0.62056 0.63342 1.25607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.65359731D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.06064893D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 -0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 -0.00000 0.00000 -0.00000 -0.00000 2.97139 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 2.90990 0.00000 0.00000 0.00000 0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 -0.00000 0.00000 -0.00000 -0.00000 2.78614 R34 2.62616 0.00000 0.00000 0.00000 0.00000 2.62616 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R42 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 0.00000 0.00000 0.00000 0.00000 1.87702 A3 2.10072 -0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 0.00000 0.00000 -0.00000 -0.00000 1.90627 A5 2.27600 -0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 -0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A11 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 -0.00000 0.00000 0.00000 0.00000 1.94452 A16 1.97877 0.00000 0.00000 -0.00000 -0.00000 1.97877 A17 1.85209 -0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A20 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A21 1.95469 -0.00000 0.00000 -0.00000 -0.00000 1.95469 A22 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 -0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 0.00000 0.00000 2.10926 A29 2.02754 -0.00000 0.00000 -0.00000 -0.00000 2.02754 A30 1.92672 0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 0.00000 0.00000 0.00000 0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 -0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10678 0.00000 0.00000 0.00000 0.00000 2.10678 A38 2.19722 0.00000 0.00000 0.00000 0.00000 2.19722 A39 2.08116 -0.00000 0.00000 -0.00000 -0.00000 2.08116 A40 2.04043 -0.00000 0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 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2.25133 A60 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A61 2.08476 0.00000 0.00000 0.00000 0.00000 2.08476 A62 2.12950 -0.00000 0.00000 -0.00000 -0.00000 2.12950 A63 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A64 2.08811 -0.00000 0.00000 -0.00000 -0.00000 2.08811 A65 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A66 2.00372 -0.00000 0.00000 -0.00000 -0.00000 2.00372 A67 2.12303 0.00000 0.00000 0.00000 0.00000 2.12304 A68 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A71 2.07156 -0.00000 0.00000 -0.00000 -0.00000 2.07156 A72 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A75 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A76 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A77 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A78 2.09323 -0.00000 0.00000 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-0.00000 -0.00000 -0.00770 D85 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 -3.13793 -0.00000 0.00000 -0.00000 -0.00000 -3.13793 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D89 -3.07022 -0.00000 0.00000 -0.00000 -0.00000 -3.07022 D90 0.07210 -0.00000 0.00000 -0.00000 -0.00000 0.07210 D91 0.07448 -0.00000 0.00000 -0.00000 -0.00000 0.07448 D92 -3.06639 -0.00000 0.00000 -0.00000 -0.00000 -3.06639 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D95 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D97 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D98 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D99 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D100 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D101 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D102 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D103 0.00306 -0.00000 0.00000 -0.00000 -0.00000 0.00306 D104 -3.13313 0.00000 0.00000 -0.00000 -0.00000 -3.13313 D105 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D106 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D108 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D109 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D113 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D114 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D120 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.677135D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7675 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7247 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3623 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3484 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4148 -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) 1.458 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3476 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2992 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3848 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3271 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3272 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3588 -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) 1.0933 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0919 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0892 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3983 -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) 1.0808 -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) 1.4052 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4319 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2153 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5451 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3625 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2212 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.4052 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.4993 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6945 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.71 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1684 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1004 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6378 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9751 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.403 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4961 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4128 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.375 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.117 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.89 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.6699 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.1186 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9956 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2738 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3415 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6143 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.269 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2746 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9778 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8519 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1697 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3932 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7166 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9144 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.835 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6368 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2868 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3659 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7098 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.8913 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2414 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.908 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8506 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.226 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9214 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8511 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.4945 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9582 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5472 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2619 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0028 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7353 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4796 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5303 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.99 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5678 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.827 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6042 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4234 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5844 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.992 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5403 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4481 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0115 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7785 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6396 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5818 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8047 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6409 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5538 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.964 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3436 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6917 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9437 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8481 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.208 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9209 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2392 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8398 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9331 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2521 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8148 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6563 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1109 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2328 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9631 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9773 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3704 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.4017 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2047 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6216 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.0403 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.0042 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.7567 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.8255 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0865 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.782 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.9484 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.1929 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.8688 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.4008 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.5421 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1887 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8348 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.9558 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.3981 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4268 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3375 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.269 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.574 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3388 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9223 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3674 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.997 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4493 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8174 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.6484 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.9353 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.7628 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1188 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.5351 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.7669 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.3466 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.0697 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.7677 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.9731 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.5577 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.8814 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.7531 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.7161 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.6075 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.8735 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.4043 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.272 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.5304 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.7825 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.6254 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.0618 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.5943 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.7186 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6109 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9757 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5673 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9072 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.5062 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.9146 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8216 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5917 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9999 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.5414 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.6895 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.055 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.7141 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.1742 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.595 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0239 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9749 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6769 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2742 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9539 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3944 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2464 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3132 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8451 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1648 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.107 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8831 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0587 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9926 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4925 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4413 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0176 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.79 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8466 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.039 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.9106 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.1311 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.2673 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.6911 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9906 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.1016 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0005 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9084 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9686 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1244 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0965 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8105 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7833 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.5261 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1755 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5151 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8225 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.066 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1372 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9743 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0971 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9471 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5985 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2515 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0212 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.923 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9081 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.036 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0224 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9755 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8283 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1249 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.06 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9869 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9956 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788632 2.573327 2 9 0 -3.574814 -1.117912 1.751764 3 9 0 -7.052549 -1.122864 -1.405401 4 8 0 -0.882030 0.262052 -1.288570 5 7 0 -2.111498 2.063638 0.702085 6 7 0 1.548880 -1.025124 0.243737 7 7 0 -1.791308 2.766975 -0.420144 8 7 0 -3.438889 3.816359 0.722266 9 7 0 8.657580 1.019072 -1.649277 10 6 0 -1.570865 -0.221844 -0.151416 11 6 0 -0.894437 -1.581162 0.257380 12 6 0 -1.432235 0.809485 1.004702 13 6 0 -3.057710 -0.467876 -0.480328 14 6 0 -0.816476 -2.551479 -0.935747 15 6 0 0.477237 -1.408288 0.870470 16 6 0 -3.986465 -0.899726 0.471617 17 6 0 -3.548646 -0.270462 -1.777058 18 6 0 2.662381 -0.996690 1.066527 19 6 0 -5.327289 -1.127105 0.195726 20 6 0 -4.886923 -0.485094 -2.106414 21 6 0 -3.094679 2.706123 1.362916 22 6 0 2.421633 -1.379287 2.364922 23 6 0 -5.754505 -0.909985 -1.108739 24 6 0 3.956493 -0.572111 0.501942 25 6 0 -2.618351 3.803193 -0.360781 26 6 0 5.141223 -0.601699 1.260304 27 6 0 4.020720 -0.122651 -0.829224 28 6 0 6.349491 -0.193920 0.713184 29 6 0 5.224547 0.287046 -1.387258 30 6 0 6.400543 0.255144 -0.618691 31 6 0 7.645238 0.676373 -1.187524 32 1 0 -1.536839 -2.021093 1.024856 33 1 0 -0.372158 1.022284 1.156656 34 1 0 -1.858022 0.424833 1.930451 35 1 0 -0.164094 -2.148552 -1.711266 36 1 0 -1.808308 -2.720584 -1.361880 37 1 0 -0.415545 -3.514112 -0.607294 38 1 0 -1.063159 1.220971 -1.357163 39 1 0 -2.850962 0.053128 -2.539709 40 1 0 -6.007481 -1.459886 0.969973 41 1 0 -5.254768 -0.328886 -3.113860 42 1 0 -3.515328 2.339377 2.288434 43 1 0 3.110588 -1.440099 3.194196 44 1 0 -2.621729 4.570505 -1.122394 45 1 0 5.125915 -0.950503 2.287082 46 1 0 3.111255 -0.098495 -1.417156 47 1 0 7.255696 -0.222406 1.308117 48 1 0 5.260974 0.632785 -2.414564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461956 0.000000 3 F 8.791923 4.697057 0.000000 4 O 4.670481 4.289407 6.325104 0.000000 5 N 5.155850 3.655869 6.245741 2.952966 0.000000 6 N 2.575545 5.341816 8.758641 3.148668 4.811330 7 N 6.018292 4.794833 6.616815 2.802783 1.362572 8 N 7.243398 5.042357 6.479307 4.818100 2.198728 9 N 9.386001 12.874986 15.857349 9.576395 11.072175 10 C 3.912613 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743455 2.977181 6.413306 2.421055 1.458038 13 C 5.063446 2.381633 4.152530 2.433030 2.949911 14 C 3.921541 4.109289 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049442 4.334071 16 C 5.265859 1.362291 3.601924 3.753066 3.514277 17 C 6.307834 3.629248 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025278 4.437765 5.682283 19 C 6.567854 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043242 3.873626 6.163558 4.230800 1.347639 22 C 1.724666 6.033379 10.200059 5.191935 5.930264 23 C 7.533843 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186612 5.226190 6.618741 25 C 7.161408 5.440123 6.709648 4.051578 2.100627 26 C 4.725931 8.745131 12.492625 6.597151 7.747102 27 C 4.998995 8.083575 11.133269 4.939225 6.687963 28 C 6.103596 10.021189 13.600220 7.517301 8.756998 29 C 6.319291 9.447546 12.357801 6.107425 7.831933 30 C 6.796326 10.344665 13.546346 7.313320 8.801701 31 C 8.224166 11.736628 14.809107 8.537925 10.034391 32 H 2.779188 2.344669 6.093932 3.315639 4.137564 33 H 3.344894 3.897640 7.469499 2.610948 2.077584 34 H 3.487534 2.315031 6.364463 3.367663 2.063690 35 H 4.397712 4.968683 6.971112 2.550513 5.230601 36 H 4.790283 3.922229 5.482395 3.124017 5.219258 37 H 3.804445 4.613882 7.099638 3.865379 5.975116 38 H 5.275195 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506888 4.508098 2.342155 3.885638 40 H 6.961870 2.577985 2.616897 5.859721 5.259816 41 H 8.404970 5.207600 2.604083 4.775116 5.492336 42 H 5.949264 3.499200 6.176039 4.903519 2.136183 43 H 2.456763 6.846826 11.160030 6.239672 6.764390 44 H 8.094942 6.444163 7.219883 4.649402 3.142203 45 H 4.455564 8.718789 12.727101 7.095842 7.998587 46 H 4.930760 7.468921 10.215301 4.011589 6.036815 47 H 6.801284 10.876521 14.591089 8.555703 9.661138 48 H 7.141969 9.924433 12.478925 6.256341 8.131062 6 7 8 9 10 6 N 0.000000 7 N 5.096824 0.000000 8 N 6.967553 2.262925 0.000000 9 N 7.635172 10.665140 12.640159 0.000000 10 C 3.245646 3.008962 4.534304 10.411751 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582166 2.447629 3.625978 10.435129 1.555464 13 C 4.696325 3.474429 4.466116 11.866991 1.542537 14 C 3.052188 5.431584 7.083461 10.149665 2.571280 15 C 1.299241 4.923902 6.531075 8.897146 2.578105 16 C 5.541453 4.365622 4.754379 12.963482 2.585114 17 C 5.535152 3.762377 4.791740 12.274819 2.560604 18 C 1.384802 6.017534 7.778782 6.883408 4.472599 19 C 6.877093 5.295877 5.318000 14.268380 3.879526 20 C 6.872729 4.796070 5.347965 13.635433 3.858439 21 C 6.061139 2.209475 1.327229 12.248879 3.631556 22 C 2.320896 6.534291 8.002423 7.794418 4.859185 23 C 7.428451 5.449874 5.572520 14.550658 4.346590 24 C 2.463430 6.710958 8.602261 5.409235 5.576850 25 C 6.406552 1.327129 1.358841 11.685811 4.164370 26 C 3.757343 7.888718 9.665767 4.843276 6.869453 27 C 2.841776 6.503611 8.577219 4.845255 5.633390 28 C 4.894603 8.736357 10.578034 3.518501 7.967456 29 C 4.229948 7.503838 9.589644 3.519976 6.925598 30 C 5.091316 8.570598 10.549637 2.596133 7.999326 31 C 6.489158 9.695766 11.677529 1.164258 9.317557 32 H 3.335231 5.007832 6.146966 10.969037 2.149900 33 H 2.952235 2.746677 4.171377 9.455657 2.166981 34 H 4.068705 3.318943 3.932086 11.124094 2.198823 35 H 2.831679 5.336407 7.226792 9.373346 2.850323 36 H 4.089414 5.567806 7.052239 11.117664 2.786629 37 H 3.283029 6.432714 8.040158 10.195934 3.518752 38 H 3.798760 1.948932 4.087072 9.727223 1.947641 39 H 5.316842 3.602830 5.014782 11.583283 2.723637 40 H 7.603619 6.129836 5.873480 15.101977 4.740655 41 H 7.618913 5.369918 5.932650 14.054018 4.728496 42 H 6.414582 3.239056 2.154112 12.861900 4.036540 43 H 3.363978 7.402129 8.754224 7.763754 5.881604 44 H 7.111355 2.106056 2.153894 11.836938 5.001372 45 H 4.120195 8.306425 9.926101 5.643298 7.164083 46 H 2.461345 5.765420 7.925124 5.662558 4.851759 47 H 5.860461 9.683572 11.446790 3.500390 8.946419 48 H 4.857454 7.633293 9.780719 3.503115 7.247500 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591893 3.658370 1.400536 3.657267 4.950938 18 C 3.694223 4.475709 5.949104 4.304522 2.232197 19 C 4.456472 4.424507 2.458174 4.863796 5.850373 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636078 6.240939 4.770094 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585693 7.083415 5.363402 3.597252 25 C 5.687291 3.497671 4.295271 6.630173 6.185320 26 C 6.196322 6.728085 8.382733 6.642173 4.749244 27 C 5.240871 5.828111 7.095426 5.413780 4.134984 28 C 7.389634 7.851564 9.486567 7.721925 5.998565 29 C 6.605831 7.092755 8.365896 6.689921 5.523445 30 C 7.573392 8.018424 9.486857 7.750034 6.330100 31 C 8.950433 9.339384 10.787146 9.059968 7.743473 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152352 35 H 2.175063 4.211253 3.565515 1.090588 2.761278 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784521 3.892006 2.134301 3.673664 4.984172 40 H 5.163885 5.107261 3.433453 5.636477 6.485686 41 H 5.652074 5.733254 3.432473 5.420566 7.063701 42 H 5.134674 2.885795 3.969398 6.449777 5.656518 43 H 4.968402 5.521934 7.245360 5.806326 3.512158 44 H 6.536843 4.481596 5.097804 7.349588 7.022896 45 H 6.384517 6.910238 8.652352 6.947068 4.881246 46 H 4.587803 5.228109 6.250617 4.655744 3.726505 47 H 8.329162 8.754256 10.470202 8.695945 6.895314 48 H 7.066111 7.518089 8.611227 7.018678 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819927 4.350354 6.851453 4.586994 5.043040 22 C 6.699127 7.350492 1.374835 8.050764 8.614373 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949769 7.849328 1.474364 9.305396 9.220471 25 C 4.968105 4.412024 7.277514 5.652953 5.155875 26 C 9.166545 9.211358 2.517584 10.535612 10.578851 27 C 8.149297 7.629911 2.490562 9.457521 9.006035 28 C 10.362842 10.206874 3.789996 11.725433 11.588438 29 C 9.471356 8.799527 3.772762 10.763220 10.166376 30 C 10.507732 10.030177 4.287296 11.837057 11.409126 31 C 11.854676 11.249315 5.719156 13.170131 12.619366 32 H 2.750310 3.868177 4.322567 3.981730 4.836032 33 H 4.150496 4.513086 3.645930 5.486035 5.770867 34 H 2.900504 4.133675 4.816755 4.177750 5.128205 35 H 4.575486 3.871272 4.126969 5.598085 5.022783 36 H 3.379586 3.033850 5.371781 4.165157 3.876804 37 H 4.555275 4.658963 4.314246 5.519771 5.604956 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356395 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416141 41 H 3.845790 2.168249 8.977908 3.405257 1.083817 42 H 3.743605 4.831211 7.126464 4.436116 5.401259 43 H 7.620538 8.392069 2.219116 8.960276 9.642027 44 H 5.858908 4.972195 7.981657 6.443621 5.626586 45 H 9.291607 9.603525 2.749707 10.661821 10.944237 46 H 7.388306 6.671835 2.678978 8.652655 8.037125 47 H 11.293568 11.236299 4.664378 12.664414 12.616307 48 H 9.807842 8.878721 4.639598 11.046363 10.213933 21 22 23 24 25 21 C 0.000000 22 C 6.937167 0.000000 23 C 5.124449 8.895831 0.000000 24 C 7.823497 2.545196 9.849464 0.000000 25 C 2.097994 7.725865 5.710424 7.944567 0.000000 26 C 8.875939 3.036609 11.154564 1.406973 9.068737 27 C 7.964693 3.786658 9.810863 1.406464 7.727157 28 C 9.900744 4.422827 12.261275 2.431890 9.876867 29 C 9.089824 4.971101 11.047626 2.432116 8.656096 30 C 10.004664 5.234982 12.220592 2.813104 9.695134 31 C 11.223655 6.643166 13.493548 4.244979 10.761123 32 H 4.988759 4.228144 4.855460 5.705233 6.083746 33 H 3.207799 3.877205 6.151043 4.659181 3.883485 34 H 2.656257 4.664661 5.118691 6.069853 4.152248 35 H 6.450333 4.888053 5.757585 4.935858 6.578028 36 H 6.207125 5.794872 4.349117 6.428274 6.649664 37 H 7.053425 4.630457 5.961327 5.385210 7.645657 38 H 3.705613 5.723551 5.158625 5.645203 3.174786 39 H 4.725278 7.342171 3.377251 7.482246 4.343364 40 H 5.098475 8.544141 2.165047 10.014388 6.399773 41 H 5.823984 9.489338 2.146608 9.898510 5.621762 42 H 1.080756 7.005842 5.207019 8.215621 3.156844 43 H 7.684405 1.079839 9.868442 2.952489 8.541119 44 H 3.142668 8.543822 6.312704 8.506349 1.081126 45 H 9.044509 2.739170 11.398104 2.167361 9.464801 46 H 7.355833 4.052176 8.908161 2.149809 7.011952 47 H 10.756837 5.081670 13.250633 3.414228 10.792936 48 H 9.401330 5.912172 11.199379 3.414594 8.738036 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459921 1.431876 32 H 6.831298 6.158584 8.101228 7.540699 8.419296 33 H 5.748516 4.954994 6.845172 6.191541 7.043426 34 H 7.105793 6.517296 8.320328 7.822337 8.644699 35 H 6.274502 4.732329 7.219787 5.922378 7.075728 36 H 7.724087 6.403948 8.788607 7.649022 8.763135 37 H 6.545819 5.588533 7.650689 6.846004 7.788869 38 H 6.976218 5.284871 7.825320 6.356758 7.562078 39 H 8.873777 7.083549 9.761694 8.160680 9.451003 40 H 11.185454 10.275705 12.424305 11.608908 12.626331 41 H 11.282037 9.554934 12.219791 10.638447 11.933702 42 H 9.200156 8.519002 10.306001 9.700938 10.541343 43 H 2.926830 4.330348 4.266013 5.333064 5.313733 44 H 9.627688 8.138415 10.322397 8.943278 10.013863 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360231 3.261288 0.000000 34 H 10.004848 2.627892 1.778623 0.000000 35 H 8.321067 3.063828 4.280475 4.770095 0.000000 36 H 10.046853 2.501898 4.734407 4.553632 1.775594 37 H 9.103463 2.479984 4.867472 4.902670 1.773903 38 H 8.727058 4.050847 2.614621 3.474773 3.505338 39 H 10.601275 4.328445 4.554870 4.594173 3.571131 40 H 13.986247 4.506062 6.160590 4.657541 6.465947 41 H 13.081722 5.815112 6.625922 6.127892 5.585107 42 H 11.807036 4.952247 3.590985 2.557400 6.882578 43 H 6.651463 5.161606 4.726989 5.455466 5.940455 44 H 10.980852 7.016896 4.779593 5.204778 7.178612 45 H 4.589836 6.865251 5.949669 7.126998 6.738420 46 H 4.605448 5.591475 4.473792 6.014487 3.875196 47 H 2.681001 8.979097 7.730223 9.157842 8.238931 48 H 2.681835 8.067400 6.681130 8.342811 6.136923 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188713 4.731879 2.441006 0.000000 40 H 4.965878 6.162578 6.086778 4.956883 0.000000 41 H 4.546178 6.312417 4.801836 2.500774 4.303885 42 H 6.468533 7.228916 4.533689 5.383241 4.731127 43 H 6.825907 5.584485 6.724309 8.405205 9.385454 44 H 7.340230 8.396047 3.701842 4.740044 7.225435 45 H 8.033154 6.757017 7.503363 9.377406 11.222600 46 H 5.574989 4.976005 4.378392 6.068866 9.523818 47 H 9.773738 8.564582 8.853835 10.817865 13.325072 48 H 7.894807 7.258501 6.438845 8.133583 11.950415 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535917 7.681641 0.000000 44 H 5.907864 4.172553 9.360544 0.000000 45 H 11.718155 9.246318 2.263648 10.106040 0.000000 46 H 8.539450 7.974097 4.802549 7.399564 4.301879 47 H 13.269398 11.114797 4.714020 11.244683 2.454479 48 H 10.582753 10.102184 6.354462 8.905749 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589929 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92609 -24.72779 -24.71695 -19.15223 -14.43847 Alpha occ. eigenvalues -- -14.37690 -14.34562 -14.34110 -14.33882 -10.29159 Alpha occ. eigenvalues -- -10.28804 -10.27803 -10.26709 -10.26618 -10.24913 Alpha occ. eigenvalues -- -10.24800 -10.24069 -10.23799 -10.23707 -10.23102 Alpha occ. eigenvalues -- -10.22426 -10.22107 -10.21716 -10.21588 -10.21377 Alpha occ. eigenvalues -- -10.21049 -10.21026 -10.21013 -10.20508 -10.20459 Alpha occ. eigenvalues -- -10.18243 -7.98733 -5.95110 -5.94753 -5.94474 Alpha occ. eigenvalues -- -1.23564 -1.22873 -1.09351 -1.03577 -0.97684 Alpha occ. eigenvalues -- -0.91723 -0.91218 -0.88028 -0.87833 -0.85715 Alpha occ. eigenvalues -- -0.82628 -0.81000 -0.79970 -0.77392 -0.76726 Alpha occ. eigenvalues -- -0.76670 -0.74794 -0.73065 -0.67554 -0.65913 Alpha occ. eigenvalues -- -0.64156 -0.64102 -0.63978 -0.62795 -0.61089 Alpha occ. eigenvalues -- -0.60310 -0.59120 -0.56727 -0.56184 -0.54934 Alpha occ. eigenvalues -- -0.54369 -0.53792 -0.52144 -0.51848 -0.50129 Alpha occ. eigenvalues -- -0.49683 -0.48711 -0.47907 -0.47700 -0.46819 Alpha occ. eigenvalues -- -0.46676 -0.45950 -0.45442 -0.44919 -0.44492 Alpha occ. eigenvalues -- -0.44083 -0.43774 -0.43535 -0.43227 -0.42784 Alpha occ. eigenvalues -- -0.41652 -0.40638 -0.40234 -0.39473 -0.39045 Alpha occ. eigenvalues -- -0.38056 -0.37685 -0.37281 -0.36890 -0.36784 Alpha occ. eigenvalues -- -0.36524 -0.36198 -0.36062 -0.35312 -0.35046 Alpha occ. eigenvalues -- -0.33538 -0.32835 -0.30555 -0.29982 -0.29499 Alpha occ. eigenvalues -- -0.29189 -0.28545 -0.27919 -0.27486 -0.27215 Alpha occ. eigenvalues -- -0.26670 -0.25257 -0.23128 Alpha virt. eigenvalues -- -0.06665 -0.03410 -0.02002 -0.01703 -0.01049 Alpha virt. eigenvalues -- -0.00774 0.00608 0.03057 0.03324 0.03827 Alpha virt. eigenvalues -- 0.07403 0.07924 0.09216 0.10004 0.10369 Alpha virt. eigenvalues -- 0.11610 0.11839 0.12038 0.12916 0.13769 Alpha virt. eigenvalues -- 0.13885 0.14208 0.14467 0.14712 0.15780 Alpha virt. eigenvalues -- 0.16287 0.16610 0.16872 0.17323 0.17593 Alpha virt. eigenvalues -- 0.18026 0.19040 0.19094 0.20092 0.20435 Alpha virt. eigenvalues -- 0.20666 0.21364 0.21927 0.22853 0.23525 Alpha virt. eigenvalues -- 0.24145 0.24548 0.25173 0.25990 0.26856 Alpha virt. eigenvalues -- 0.28254 0.29310 0.29461 0.30301 0.31337 Alpha virt. eigenvalues -- 0.32339 0.32523 0.33512 0.34424 0.35665 Alpha virt. eigenvalues -- 0.36480 0.37271 0.37728 0.39256 0.39758 Alpha virt. eigenvalues -- 0.42075 0.42725 0.43650 0.43975 0.47120 Alpha virt. eigenvalues -- 0.47776 0.48795 0.49195 0.49858 0.50541 Alpha virt. eigenvalues -- 0.51012 0.51413 0.51498 0.52130 0.53125 Alpha virt. eigenvalues -- 0.53258 0.53581 0.53712 0.54030 0.55300 Alpha virt. eigenvalues -- 0.55856 0.56088 0.56292 0.57093 0.57331 Alpha virt. eigenvalues -- 0.57733 0.57915 0.58202 0.58642 0.59294 Alpha virt. eigenvalues -- 0.59416 0.59687 0.60502 0.61121 0.61305 Alpha virt. eigenvalues -- 0.62368 0.63228 0.63500 0.64170 0.64436 Alpha virt. eigenvalues -- 0.64511 0.64926 0.65165 0.65421 0.66415 Alpha virt. eigenvalues -- 0.67216 0.68339 0.69851 0.70001 0.71096 Alpha virt. eigenvalues -- 0.71751 0.72479 0.73016 0.73515 0.74545 Alpha virt. eigenvalues -- 0.75732 0.76281 0.77170 0.77224 0.77676 Alpha virt. eigenvalues -- 0.78105 0.78535 0.78765 0.79367 0.79626 Alpha virt. eigenvalues -- 0.80420 0.80801 0.81305 0.81705 0.82256 Alpha virt. eigenvalues -- 0.82625 0.82981 0.83427 0.84315 0.84942 Alpha virt. eigenvalues -- 0.85718 0.86049 0.86509 0.86861 0.87200 Alpha virt. eigenvalues -- 0.87687 0.88180 0.88772 0.89129 0.90371 Alpha virt. eigenvalues -- 0.91323 0.92085 0.92941 0.93597 0.94049 Alpha virt. eigenvalues -- 0.94493 0.94938 0.96215 0.96820 0.97526 Alpha virt. eigenvalues -- 0.97831 0.98418 0.99302 1.00483 1.01164 Alpha virt. eigenvalues -- 1.02484 1.03831 1.04303 1.05896 1.07891 Alpha virt. eigenvalues -- 1.09554 1.10668 1.11525 1.12028 1.13047 Alpha virt. eigenvalues -- 1.13913 1.14412 1.15492 1.16191 1.16657 Alpha virt. eigenvalues -- 1.17654 1.18263 1.19934 1.20801 1.21201 Alpha virt. eigenvalues -- 1.21904 1.22521 1.24691 1.25740 1.26681 Alpha virt. eigenvalues -- 1.26997 1.27469 1.29588 1.29732 1.31442 Alpha virt. eigenvalues -- 1.31861 1.32894 1.33672 1.34565 1.35065 Alpha virt. eigenvalues -- 1.35279 1.36400 1.36693 1.37021 1.37312 Alpha virt. eigenvalues -- 1.37910 1.38268 1.38680 1.39879 1.40479 Alpha virt. eigenvalues -- 1.41524 1.42565 1.42946 1.43582 1.44795 Alpha virt. eigenvalues -- 1.45668 1.46538 1.47322 1.48129 1.49044 Alpha virt. eigenvalues -- 1.50509 1.51039 1.52532 1.52599 1.54436 Alpha virt. eigenvalues -- 1.55621 1.57181 1.58699 1.61643 1.62443 Alpha virt. eigenvalues -- 1.63781 1.65059 1.66949 1.67703 1.69657 Alpha virt. eigenvalues -- 1.71050 1.71979 1.73688 1.74220 1.74647 Alpha virt. eigenvalues -- 1.75406 1.75758 1.76888 1.76968 1.78394 Alpha virt. eigenvalues -- 1.79154 1.79793 1.80079 1.80684 1.81034 Alpha virt. eigenvalues -- 1.81350 1.82182 1.83822 1.84158 1.84865 Alpha virt. eigenvalues -- 1.85866 1.87059 1.88111 1.88753 1.89695 Alpha virt. eigenvalues -- 1.90546 1.90990 1.91165 1.92410 1.92520 Alpha virt. eigenvalues -- 1.92979 1.93397 1.93836 1.94575 1.95289 Alpha virt. eigenvalues -- 1.96131 1.96380 1.96902 1.97212 1.98794 Alpha virt. eigenvalues -- 1.99148 1.99976 2.01994 2.02508 2.03918 Alpha virt. eigenvalues -- 2.04499 2.05076 2.05465 2.06181 2.07055 Alpha virt. eigenvalues -- 2.07231 2.08639 2.09631 2.10295 2.11075 Alpha virt. eigenvalues -- 2.11329 2.12004 2.13371 2.14275 2.14832 Alpha virt. eigenvalues -- 2.16082 2.16854 2.18433 2.19780 2.21109 Alpha virt. eigenvalues -- 2.21805 2.22968 2.23559 2.24738 2.24866 Alpha virt. eigenvalues -- 2.26035 2.26320 2.26858 2.27134 2.29083 Alpha virt. eigenvalues -- 2.29210 2.29901 2.30211 2.30900 2.31986 Alpha virt. eigenvalues -- 2.33515 2.34154 2.34950 2.36132 2.37052 Alpha virt. eigenvalues -- 2.37611 2.38829 2.39592 2.39994 2.40288 Alpha virt. eigenvalues -- 2.41021 2.43059 2.44511 2.44944 2.45887 Alpha virt. eigenvalues -- 2.46968 2.47834 2.48130 2.49039 2.49283 Alpha virt. eigenvalues -- 2.49605 2.51501 2.52353 2.53204 2.54831 Alpha virt. eigenvalues -- 2.55945 2.56226 2.57002 2.57477 2.57809 Alpha virt. eigenvalues -- 2.58021 2.58833 2.59196 2.60057 2.60409 Alpha virt. eigenvalues -- 2.60866 2.62970 2.64000 2.64742 2.65130 Alpha virt. eigenvalues -- 2.66704 2.67422 2.67916 2.68105 2.69135 Alpha virt. eigenvalues -- 2.70660 2.71902 2.74187 2.74604 2.75114 Alpha virt. eigenvalues -- 2.76051 2.77551 2.78251 2.79202 2.81328 Alpha virt. eigenvalues -- 2.81910 2.83096 2.83154 2.85781 2.87789 Alpha virt. eigenvalues -- 2.88709 2.90271 2.90441 2.92430 2.93203 Alpha virt. eigenvalues -- 2.94955 2.96839 2.99946 3.02742 3.03940 Alpha virt. eigenvalues -- 3.05032 3.05395 3.07228 3.08979 3.11479 Alpha virt. eigenvalues -- 3.12372 3.17015 3.17637 3.18689 3.18871 Alpha virt. eigenvalues -- 3.22698 3.24743 3.25475 3.29686 3.30873 Alpha virt. eigenvalues -- 3.34322 3.35334 3.37965 3.39342 3.44423 Alpha virt. eigenvalues -- 3.45588 3.46376 3.46771 3.48525 3.50871 Alpha virt. eigenvalues -- 3.53044 3.54600 3.55600 3.76643 3.77436 Alpha virt. eigenvalues -- 3.82285 3.94559 4.00710 4.04216 4.04720 Alpha virt. eigenvalues -- 4.06867 4.08488 4.12129 4.12967 4.14050 Alpha virt. eigenvalues -- 4.14655 4.17376 4.20230 4.26496 4.29907 Alpha virt. eigenvalues -- 4.33323 4.35627 4.39349 4.41247 4.41432 Alpha virt. eigenvalues -- 4.42427 4.46252 4.50721 4.56518 4.62167 Alpha virt. eigenvalues -- 4.62484 4.73439 4.83795 4.89266 5.26879 Alpha virt. eigenvalues -- 5.63246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.402298 -0.000074 -0.000000 -0.000017 0.000016 -0.083527 2 F -0.000074 9.104089 -0.000001 0.000014 -0.000348 -0.000000 3 F -0.000000 -0.000001 9.082945 0.000000 -0.000000 -0.000000 4 O -0.000017 0.000014 0.000000 8.227078 -0.005139 0.003534 5 N 0.000016 -0.000348 -0.000000 -0.005139 6.706061 0.000010 6 N -0.083527 -0.000000 -0.000000 0.003534 0.000010 6.909241 7 N -0.000001 -0.000002 -0.000000 -0.018006 0.259730 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.073939 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001424 0.000988 0.000000 0.220113 -0.034484 -0.003082 11 C -0.061069 -0.006859 -0.000000 -0.059674 0.003335 -0.059473 12 C 0.002217 -0.004316 -0.000000 -0.040972 0.239078 -0.003546 13 C -0.000147 -0.057827 0.000031 -0.050800 -0.006454 0.000057 14 C 0.003017 0.000088 -0.000000 -0.003413 -0.000069 -0.006576 15 C 0.281012 0.000003 0.000000 -0.003158 0.000294 0.436988 16 C -0.000073 0.270601 0.003298 0.002995 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0.000000 18 C -0.000060 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000148 0.355672 0.006114 -0.000006 20 C 0.000001 -0.000058 -0.033224 0.005904 0.366851 0.000002 21 C 0.000000 0.001276 0.000000 0.000001 -0.000000 0.388851 22 C -0.000070 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003421 -0.031559 -0.036457 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000694 0.000010 -0.000000 0.000000 0.005333 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 -0.004374 -0.000199 -0.000024 0.000003 0.000000 -0.000003 33 H -0.000001 0.000550 -0.000022 -0.000000 -0.000000 -0.000049 34 H -0.000006 0.000081 -0.000043 -0.000000 0.000000 0.002031 35 H -0.029004 -0.000167 0.000040 0.000000 -0.000000 -0.000000 36 H -0.028995 -0.000048 0.000027 -0.000001 -0.000003 -0.000000 37 H 0.594583 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364318 -0.000080 -0.000000 0.000001 -0.000021 39 H 0.000007 -0.000080 0.573119 0.000010 -0.005284 -0.000000 40 H -0.000000 -0.000000 0.000010 0.563944 -0.000124 0.000002 41 H 0.000000 0.000001 -0.005284 -0.000124 0.577346 -0.000000 42 H 0.000000 -0.000021 -0.000000 0.000002 -0.000000 0.512791 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 -0.000134 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 -0.031280 0.000000 -0.000026 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 0.000271 -0.000000 -0.000000 5 N 0.000000 0.005230 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004534 -0.000000 -0.000011 0.018622 0.000001 -0.000002 7 N 0.000000 -0.048900 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041654 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000571 0.000550 10 C 0.000000 0.000003 0.000000 0.000004 -0.000000 -0.000000 11 C -0.000034 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 0.000002 -0.000000 -0.000000 15 C 0.002196 -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 -0.004373 0.000000 -0.012624 -0.012503 -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 0.005884 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.356321 -0.000000 0.005185 0.000666 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007335 0.000000 -0.034937 -0.041426 0.003026 0.003252 25 C 0.000000 0.399188 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002769 -0.000000 0.365885 0.005204 -0.031107 0.000565 27 C -0.000242 0.000000 0.005398 0.369804 0.000614 -0.031190 28 C 0.000103 0.000000 -0.036433 0.000486 0.373124 0.004501 29 C 0.000003 -0.000000 0.000543 -0.038127 0.004435 0.374064 30 C -0.000000 -0.000000 0.003780 0.003950 -0.041325 -0.042423 31 C 0.000000 0.000000 -0.000226 -0.000203 -0.006529 -0.006723 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000020 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 0.000164 -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 -0.000134 -0.000000 -0.000000 0.000000 0.000000 43 H 0.514370 -0.000000 0.002221 -0.000011 -0.000001 0.000000 44 H -0.000000 0.541197 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002221 -0.000000 0.593803 -0.000147 -0.005245 0.000016 46 H -0.000011 -0.000000 -0.000147 0.570703 0.000015 -0.005135 47 H -0.000001 0.000000 -0.005245 0.000015 0.574774 -0.000149 48 H 0.000000 0.000000 0.000016 -0.005135 -0.000149 0.574963 Mulliken charges: 1 1 S 0.253006 2 F -0.303238 3 F -0.297822 4 O -0.583438 5 N -0.259342 6 N -0.461275 7 N -0.322024 8 N -0.489375 9 N -0.522026 10 C 0.247449 11 C -0.098571 12 C -0.071219 13 C 0.030757 14 C -0.312247 15 C 0.064560 16 C 0.316437 17 C -0.128186 18 C 0.257907 19 C -0.192981 20 C -0.142746 21 C 0.284209 22 C -0.340321 23 C 0.356965 24 C 0.095933 25 C 0.231636 26 C -0.133952 27 C -0.123527 28 C -0.092437 29 C -0.086510 30 C 0.094771 31 C 0.250215 32 H 0.123001 33 H 0.164463 34 H 0.149746 35 H 0.138574 36 H 0.115879 37 H 0.114455 38 H 0.334490 39 H 0.122707 40 H 0.134242 41 H 0.122527 42 H 0.160490 43 H 0.160766 44 H 0.139340 45 H 0.112818 46 H 0.128038 47 H 0.127971 48 H 0.127886 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.253006 2 F -0.303238 3 F -0.297822 4 O -0.248948 5 N -0.259342 6 N -0.461275 7 N -0.322024 8 N -0.489375 9 N -0.522026 10 C 0.247449 11 C 0.024430 12 C 0.242990 13 C 0.030757 14 C 0.056661 15 C 0.064560 16 C 0.316437 17 C -0.005480 18 C 0.257907 19 C -0.058739 20 C -0.020219 21 C 0.444700 22 C -0.179555 23 C 0.356965 24 C 0.095933 25 C 0.370976 26 C -0.021134 27 C 0.004511 28 C 0.035533 29 C 0.041376 30 C 0.094771 31 C 0.250215 Electronic spatial extent (au): = 17563.9462 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1682 Y= -3.2061 Z= 4.9147 Tot= 7.8194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.6058 YY= -190.4058 ZZ= -167.8270 XY= -5.9605 XZ= 24.8422 YZ= -5.3894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9929 YY= 12.2071 ZZ= 34.7858 XY= -5.9605 XZ= 24.8422 YZ= -5.3894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -605.8160 YYY= 8.9372 ZZZ= -40.8879 XYY= 12.3201 XXY= -140.7265 XXZ= 216.2547 XZZ= -27.9837 YZZ= 16.1111 YYZ= -37.0213 XYZ= 24.3269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25621.6554 YYYY= -3112.3527 ZZZZ= -1959.6886 XXXY= -785.1000 XXXZ= 1585.3123 YYYX= 345.3009 YYYZ= 48.3867 ZZZX= 15.8167 ZZZY= 160.6783 XXYY= -3926.7349 XXZZ= -3408.7164 YYZZ= -831.1458 XXYZ= 104.4407 YYXZ= 55.0395 ZZXY= -54.0815 N-N= 3.076228886350D+03 E-N=-1.035335511742D+04 KE= 1.781558224815D+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=chloroform)\\gaussian input\\0,1\S,0.7592 62491,-1.7886317787,2.5733271121\F,-3.5748142022,-1.1179121388,1.75176 37028\F,-7.0525485741,-1.1228644596,-1.40540088\O,-0.8820296907,0.2620 518468,-1.28856968\N,-2.1114975125,2.0636377507,0.7020845515\N,1.54888 04793,-1.0251242634,0.2437366744\N,-1.7913080681,2.766975412,-0.420143 9272\N,-3.4388894139,3.8163585242,0.722266396\N,8.6575802409,1.0190716 881,-1.6492772163\C,-1.570865397,-0.2218441769,-0.1514157514\C,-0.8944 36975,-1.5811621785,0.257379893\C,-1.4322353379,0.8094849501,1.0047021 694\C,-3.0577100237,-0.467875741,-0.480327663\C,-0.8164756123,-2.55147 94566,-0.9357465923\C,0.4772373107,-1.40828794,0.8704702027\C,-3.98646 48982,-0.8997261528,0.4716171521\C,-3.5486461631,-0.2704623386,-1.7770 579733\C,2.6623809206,-0.9966900043,1.0665268291\C,-5.3272885702,-1.12 7105091,0.1957264455\C,-4.8869225784,-0.4850938794,-2.1064138509\C,-3. 0946786241,2.7061226478,1.362915569\C,2.4216332804,-1.3792865989,2.364 9224541\C,-5.7545049725,-0.909984623,-1.10873864\C,3.9564929585,-0.572 1108419,0.5019420252\C,-2.6183514053,3.8031925341,-0.3607812606\C,5.14 12234948,-0.6016988468,1.2603036195\C,4.0207197641,-0.122651079,-0.829 2240085\C,6.3494906713,-0.1939201475,0.713184165\C,5.2245469265,0.2870 455373,-1.3872582852\C,6.4005433041,0.2551443221,-0.6186913251\C,7.645 2376397,0.6763731609,-1.1875235387\H,-1.5368393487,-2.0210930866,1.024 8560367\H,-0.3721580861,1.0222838572,1.1566556886\H,-1.8580216244,0.42 48327485,1.9304514744\H,-0.1640935176,-2.1485522798,-1.7112659535\H,-1 .8083083023,-2.7205839756,-1.3618799012\H,-0.4155447494,-3.5141116458, -0.6072942685\H,-1.0631592682,1.2209710375,-1.3571625336\H,-2.85096157 61,0.0531284674,-2.5397088825\H,-6.0074805515,-1.4598855742,0.96997260 31\H,-5.2547676048,-0.3288863366,-3.1138601437\H,-3.5153282305,2.33937 68247,2.2884341684\H,3.110588351,-1.4400992122,3.1941958151\H,-2.62172 94584,4.5705047418,-1.1223940104\H,5.1259148379,-0.9505027589,2.287082 3689\H,3.1112545958,-0.0984945332,-1.417156486\H,7.2556958298,-0.22240 56142,1.3081171937\H,5.260974241,0.6327847027,-2.4145635382\\Version=E S64L-G16RevA.03\HF=-1795.4396769\RMSD=3.090e-09\RMSF=1.238e-06\Dipole= -2.0333158,-1.2613812,1.9336004\Quadrupole=-34.9380945,9.0756769,25.86 24175,-4.4315021,18.4695764,-4.0069091\PG=C01 [X(C22H17F2N5O1S1)]\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 14 hours 36 minutes 51.4 seconds. Elapsed time: 0 days 3 hours 39 minutes 29.4 seconds. File lengths (MBytes): RWF= 306 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 9 22:54:30 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-106795.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.759262491,-1.7886317787,2.5733271121 F,0,-3.5748142022,-1.1179121388,1.7517637028 F,0,-7.0525485741,-1.1228644596,-1.40540088 O,0,-0.8820296907,0.2620518468,-1.28856968 N,0,-2.1114975125,2.0636377507,0.7020845515 N,0,1.5488804793,-1.0251242634,0.2437366744 N,0,-1.7913080681,2.766975412,-0.4201439272 N,0,-3.4388894139,3.8163585242,0.722266396 N,0,8.6575802409,1.0190716881,-1.6492772163 C,0,-1.570865397,-0.2218441769,-0.1514157514 C,0,-0.894436975,-1.5811621785,0.257379893 C,0,-1.4322353379,0.8094849501,1.0047021694 C,0,-3.0577100237,-0.467875741,-0.480327663 C,0,-0.8164756123,-2.5514794566,-0.9357465923 C,0,0.4772373107,-1.40828794,0.8704702027 C,0,-3.9864648982,-0.8997261528,0.4716171521 C,0,-3.5486461631,-0.2704623386,-1.7770579733 C,0,2.6623809206,-0.9966900043,1.0665268291 C,0,-5.3272885702,-1.127105091,0.1957264455 C,0,-4.8869225784,-0.4850938794,-2.1064138509 C,0,-3.0946786241,2.7061226478,1.362915569 C,0,2.4216332804,-1.3792865989,2.3649224541 C,0,-5.7545049725,-0.909984623,-1.10873864 C,0,3.9564929585,-0.5721108419,0.5019420252 C,0,-2.6183514053,3.8031925341,-0.3607812606 C,0,5.1412234948,-0.6016988468,1.2603036195 C,0,4.0207197641,-0.122651079,-0.8292240085 C,0,6.3494906713,-0.1939201475,0.713184165 C,0,5.2245469265,0.2870455373,-1.3872582852 C,0,6.4005433041,0.2551443221,-0.6186913251 C,0,7.6452376397,0.6763731609,-1.1875235387 H,0,-1.5368393487,-2.0210930866,1.0248560367 H,0,-0.3721580861,1.0222838572,1.1566556886 H,0,-1.8580216244,0.4248327485,1.9304514744 H,0,-0.1640935176,-2.1485522798,-1.7112659535 H,0,-1.8083083023,-2.7205839756,-1.3618799012 H,0,-0.4155447494,-3.5141116458,-0.6072942685 H,0,-1.0631592682,1.2209710375,-1.3571625336 H,0,-2.8509615761,0.0531284674,-2.5397088825 H,0,-6.0074805515,-1.4598855742,0.9699726031 H,0,-5.2547676048,-0.3288863366,-3.1138601437 H,0,-3.5153282305,2.3393768247,2.2884341684 H,0,3.110588351,-1.4400992122,3.1941958151 H,0,-2.6217294584,4.5705047418,-1.1223940104 H,0,5.1259148379,-0.9505027589,2.2870823689 H,0,3.1112545958,-0.0984945332,-1.417156486 H,0,7.2556958298,-0.2224056142,1.3081171937 H,0,5.260974241,0.6327847027,-2.4145635382 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7675 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7247 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3623 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3484 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4148 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) 1.458 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3476 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2992 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3848 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3271 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3272 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3588 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) 1.0933 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0919 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0892 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3983 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) 1.0808 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) 1.4052 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0845 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4319 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2153 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.5451 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.3625 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.2212 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.4052 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.4993 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.6945 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.71 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.1684 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.1004 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.6378 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9751 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.403 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.4961 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.4128 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.375 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.117 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.89 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.6699 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.1186 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.9956 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.2738 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.3415 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6143 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.269 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.2746 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.9778 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8519 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.1697 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.3932 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7166 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.9144 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.835 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6368 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2868 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.3659 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.7098 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.8913 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.2414 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.908 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8506 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.226 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.9214 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.8511 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.4945 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.9582 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.5472 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2619 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0028 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7353 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4796 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5303 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.99 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.5678 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.827 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6042 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4234 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5844 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.992 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5403 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4481 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0115 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7785 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.6396 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5818 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.8047 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6409 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5538 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.964 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3436 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.6917 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9437 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8481 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.208 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9209 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.2392 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.8398 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9331 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.2521 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8148 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6563 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1109 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2328 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9631 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9773 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3704 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.4017 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2047 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.6216 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -160.0403 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.0042 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 80.7567 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 178.8255 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.0865 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.782 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 62.9484 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -179.1929 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 121.8688 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -118.4008 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.5421 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.1887 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8348 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -178.9558 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 1.3981 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4268 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.3375 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.269 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.574 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3388 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.9223 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.3674 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.997 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4493 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8174 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.6484 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.9353 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.7628 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.1188 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.5351 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.7669 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.3466 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.0697 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.7677 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.9731 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.5577 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -173.8814 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -176.7531 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.7161 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.6075 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -55.8735 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.4043 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.272 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.5304 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.7825 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.6254 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.0618 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.5943 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.7186 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6109 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9757 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5673 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.9072 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 177.5062 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.9146 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8216 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.5917 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9999 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 112.5414 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -69.6895 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -122.055 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 55.7141 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -4.1742 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 173.595 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0239 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.9749 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6769 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2742 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.9539 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.3944 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2464 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3132 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8451 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1648 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.107 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8831 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0587 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9926 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4925 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4413 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.0176 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.79 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.8466 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.039 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -175.9106 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 4.1311 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 4.2673 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -175.6911 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9906 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.1016 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0005 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9084 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9686 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1244 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0965 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8105 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.7833 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.5261 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.1755 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.5151 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.8225 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.066 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.1372 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.9743 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0971 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9471 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.5985 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.2515 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0212 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.923 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9081 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.036 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0224 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9755 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.8283 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.1249 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.06 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9869 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9956 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0425 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 0.759262 -1.788632 2.573327 2 9 0 -3.574814 -1.117912 1.751764 3 9 0 -7.052549 -1.122864 -1.405401 4 8 0 -0.882030 0.262052 -1.288570 5 7 0 -2.111498 2.063638 0.702085 6 7 0 1.548880 -1.025124 0.243737 7 7 0 -1.791308 2.766975 -0.420144 8 7 0 -3.438889 3.816359 0.722266 9 7 0 8.657580 1.019072 -1.649277 10 6 0 -1.570865 -0.221844 -0.151416 11 6 0 -0.894437 -1.581162 0.257380 12 6 0 -1.432235 0.809485 1.004702 13 6 0 -3.057710 -0.467876 -0.480328 14 6 0 -0.816476 -2.551479 -0.935747 15 6 0 0.477237 -1.408288 0.870470 16 6 0 -3.986465 -0.899726 0.471617 17 6 0 -3.548646 -0.270462 -1.777058 18 6 0 2.662381 -0.996690 1.066527 19 6 0 -5.327289 -1.127105 0.195726 20 6 0 -4.886923 -0.485094 -2.106414 21 6 0 -3.094679 2.706123 1.362916 22 6 0 2.421633 -1.379287 2.364922 23 6 0 -5.754505 -0.909985 -1.108739 24 6 0 3.956493 -0.572111 0.501942 25 6 0 -2.618351 3.803193 -0.360781 26 6 0 5.141223 -0.601699 1.260304 27 6 0 4.020720 -0.122651 -0.829224 28 6 0 6.349491 -0.193920 0.713184 29 6 0 5.224547 0.287046 -1.387258 30 6 0 6.400543 0.255144 -0.618691 31 6 0 7.645238 0.676373 -1.187524 32 1 0 -1.536839 -2.021093 1.024856 33 1 0 -0.372158 1.022284 1.156656 34 1 0 -1.858022 0.424833 1.930451 35 1 0 -0.164094 -2.148552 -1.711266 36 1 0 -1.808308 -2.720584 -1.361880 37 1 0 -0.415545 -3.514112 -0.607294 38 1 0 -1.063159 1.220971 -1.357163 39 1 0 -2.850962 0.053128 -2.539709 40 1 0 -6.007481 -1.459886 0.969973 41 1 0 -5.254768 -0.328886 -3.113860 42 1 0 -3.515328 2.339377 2.288434 43 1 0 3.110588 -1.440099 3.194196 44 1 0 -2.621729 4.570505 -1.122394 45 1 0 5.125915 -0.950503 2.287082 46 1 0 3.111255 -0.098495 -1.417156 47 1 0 7.255696 -0.222406 1.308117 48 1 0 5.260974 0.632785 -2.414564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461956 0.000000 3 F 8.791923 4.697057 0.000000 4 O 4.670481 4.289407 6.325104 0.000000 5 N 5.155850 3.655869 6.245741 2.952966 0.000000 6 N 2.575545 5.341816 8.758641 3.148668 4.811330 7 N 6.018292 4.794833 6.616815 2.802783 1.362572 8 N 7.243398 5.042357 6.479307 4.818100 2.198728 9 N 9.386001 12.874986 15.857349 9.576395 11.072175 10 C 3.912613 2.905312 5.695012 1.414839 2.498834 11 C 2.853310 3.103579 6.395093 2.405733 3.868277 12 C 3.743455 2.977181 6.413306 2.421055 1.458038 13 C 5.063446 2.381633 4.152530 2.433030 2.949911 14 C 3.921541 4.109289 6.414836 2.836325 5.065459 15 C 1.767462 4.156936 7.871387 3.049442 4.334071 16 C 5.265859 1.362291 3.601924 3.753066 3.514277 17 C 6.307834 3.629248 3.625197 2.762795 3.695885 18 C 2.553327 6.275894 10.025278 4.437765 5.682283 19 C 6.567854 2.343609 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363918 4.155269 4.699647 21 C 6.043242 3.873626 6.163558 4.230800 1.347639 22 C 1.724666 6.033379 10.200059 5.191935 5.930264 23 C 7.533843 3.602327 1.348423 5.014681 5.039148 24 C 3.999105 7.653793 11.186612 5.226190 6.618741 25 C 7.161408 5.440123 6.709648 4.051578 2.100627 26 C 4.725931 8.745131 12.492625 6.597151 7.747102 27 C 4.998995 8.083575 11.133269 4.939225 6.687963 28 C 6.103596 10.021189 13.600220 7.517301 8.756998 29 C 6.319291 9.447546 12.357801 6.107425 7.831933 30 C 6.796326 10.344665 13.546346 7.313320 8.801701 31 C 8.224166 11.736628 14.809107 8.537925 10.034391 32 H 2.779188 2.344669 6.093932 3.315639 4.137564 33 H 3.344894 3.897640 7.469499 2.610948 2.077584 34 H 3.487534 2.315031 6.364463 3.367663 2.063690 35 H 4.397712 4.968683 6.971112 2.550513 5.230601 36 H 4.790283 3.922229 5.482395 3.124017 5.219258 37 H 3.804445 4.613882 7.099638 3.865379 5.975116 38 H 5.275195 4.630789 6.431849 0.978284 2.459593 39 H 6.524487 4.506888 4.508098 2.342155 3.885638 40 H 6.961870 2.577985 2.616897 5.859721 5.259816 41 H 8.404970 5.207600 2.604083 4.775116 5.492336 42 H 5.949264 3.499200 6.176039 4.903519 2.136183 43 H 2.456763 6.846826 11.160030 6.239672 6.764390 44 H 8.094942 6.444163 7.219883 4.649402 3.142203 45 H 4.455564 8.718789 12.727101 7.095842 7.998587 46 H 4.930760 7.468921 10.215301 4.011589 6.036815 47 H 6.801284 10.876521 14.591089 8.555703 9.661138 48 H 7.141969 9.924433 12.478925 6.256341 8.131062 6 7 8 9 10 6 N 0.000000 7 N 5.096824 0.000000 8 N 6.967553 2.262925 0.000000 9 N 7.635172 10.665140 12.640159 0.000000 10 C 3.245646 3.008962 4.534304 10.411751 0.000000 11 C 2.505826 4.491071 5.985281 10.081547 1.572391 12 C 3.582166 2.447629 3.625978 10.435129 1.555464 13 C 4.696325 3.474429 4.466116 11.866991 1.542537 14 C 3.052188 5.431584 7.083461 10.149665 2.571280 15 C 1.299241 4.923902 6.531075 8.897146 2.578105 16 C 5.541453 4.365622 4.754379 12.963482 2.585114 17 C 5.535152 3.762377 4.791740 12.274819 2.560604 18 C 1.384802 6.017534 7.778782 6.883408 4.472599 19 C 6.877093 5.295877 5.318000 14.268380 3.879526 20 C 6.872729 4.796070 5.347965 13.635433 3.858439 21 C 6.061139 2.209475 1.327229 12.248879 3.631556 22 C 2.320896 6.534291 8.002423 7.794418 4.859185 23 C 7.428451 5.449874 5.572520 14.550658 4.346590 24 C 2.463430 6.710958 8.602261 5.409235 5.576850 25 C 6.406552 1.327129 1.358841 11.685811 4.164370 26 C 3.757343 7.888718 9.665767 4.843276 6.869453 27 C 2.841776 6.503611 8.577219 4.845255 5.633390 28 C 4.894603 8.736357 10.578034 3.518501 7.967456 29 C 4.229948 7.503838 9.589644 3.519976 6.925598 30 C 5.091316 8.570598 10.549637 2.596133 7.999326 31 C 6.489158 9.695766 11.677529 1.164258 9.317557 32 H 3.335231 5.007832 6.146966 10.969037 2.149900 33 H 2.952235 2.746677 4.171377 9.455657 2.166981 34 H 4.068705 3.318943 3.932086 11.124094 2.198823 35 H 2.831679 5.336407 7.226792 9.373346 2.850323 36 H 4.089414 5.567806 7.052239 11.117664 2.786629 37 H 3.283029 6.432714 8.040158 10.195934 3.518752 38 H 3.798760 1.948932 4.087072 9.727223 1.947641 39 H 5.316842 3.602830 5.014782 11.583283 2.723637 40 H 7.603619 6.129836 5.873480 15.101977 4.740655 41 H 7.618913 5.369918 5.932650 14.054018 4.728496 42 H 6.414582 3.239056 2.154112 12.861900 4.036540 43 H 3.363978 7.402129 8.754224 7.763754 5.881604 44 H 7.111355 2.106056 2.153894 11.836938 5.001372 45 H 4.120195 8.306425 9.926101 5.643298 7.164083 46 H 2.461345 5.765420 7.925124 5.662558 4.851759 47 H 5.860461 9.683572 11.446790 3.500390 8.946419 48 H 4.857454 7.633293 9.780719 3.503115 7.247500 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929451 3.093856 0.000000 15 C 1.512368 2.929611 3.899344 2.498599 0.000000 16 C 3.173466 3.119242 1.398313 3.841587 4.510250 17 C 3.591893 3.658370 1.400536 3.657267 4.950938 18 C 3.694223 4.475709 5.949104 4.304522 2.232197 19 C 4.456472 4.424507 2.458174 4.863796 5.850373 20 C 4.767476 4.825955 2.447544 4.712637 6.203897 21 C 4.944096 2.547404 3.670583 6.173851 5.470782 22 C 3.934312 4.636078 6.240939 4.770094 2.452530 23 C 5.092840 5.109327 2.804115 5.206589 6.557453 24 C 4.960798 5.585693 7.083415 5.363402 3.597252 25 C 5.687291 3.497671 4.295271 6.630173 6.185320 26 C 6.196322 6.728085 8.382733 6.642173 4.749244 27 C 5.240871 5.828111 7.095426 5.413780 4.134984 28 C 7.389634 7.851564 9.486567 7.721925 5.998565 29 C 6.605831 7.092755 8.365896 6.689921 5.523445 30 C 7.573392 8.018424 9.486857 7.750034 6.330100 31 C 8.950433 9.339384 10.787146 9.059968 7.743473 32 H 1.093270 2.832582 2.644071 2.155040 2.110893 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152352 35 H 2.175063 4.211253 3.565515 1.090588 2.761278 36 H 2.180698 4.266559 2.722652 1.092666 3.453871 37 H 2.171012 4.725006 4.034441 1.093292 2.723112 38 H 3.238389 2.425684 2.756678 3.803923 3.774675 39 H 3.784521 3.892006 2.134301 3.673664 4.984172 40 H 5.163885 5.107261 3.433453 5.636477 6.485686 41 H 5.652074 5.733254 3.432473 5.420566 7.063701 42 H 5.134674 2.885795 3.969398 6.449777 5.656518 43 H 4.968402 5.521934 7.245360 5.806326 3.512158 44 H 6.536843 4.481596 5.097804 7.349588 7.022896 45 H 6.384517 6.910238 8.652352 6.947068 4.881246 46 H 4.587803 5.228109 6.250617 4.655744 3.726505 47 H 8.329162 8.754256 10.470202 8.695945 6.895314 48 H 7.066111 7.518089 8.611227 7.018678 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038042 0.000000 20 C 2.762062 1.394821 8.204954 2.430216 0.000000 21 C 3.819927 4.350354 6.851453 4.586994 5.043040 22 C 6.699127 7.350492 1.374835 8.050764 8.614373 23 C 2.371412 2.391956 8.693864 1.389707 1.388736 24 C 7.949769 7.849328 1.474364 9.305396 9.220471 25 C 4.968105 4.412024 7.277514 5.652953 5.155875 26 C 9.166545 9.211358 2.517584 10.535612 10.578851 27 C 8.149297 7.629911 2.490562 9.457521 9.006035 28 C 10.362842 10.206874 3.789996 11.725433 11.588438 29 C 9.471356 8.799527 3.772762 10.763220 10.166376 30 C 10.507732 10.030177 4.287296 11.837057 11.409126 31 C 11.854676 11.249315 5.719156 13.170131 12.619366 32 H 2.750310 3.868177 4.322567 3.981730 4.836032 33 H 4.150496 4.513086 3.645930 5.486035 5.770867 34 H 2.900504 4.133675 4.816755 4.177750 5.128205 35 H 4.575486 3.871272 4.126969 5.598085 5.022783 36 H 3.379586 3.033850 5.371781 4.165157 3.876804 37 H 4.555275 4.658963 4.314246 5.519771 5.604956 38 H 4.048149 2.928879 4.967086 5.109572 4.253610 39 H 3.356395 1.083103 6.671132 3.873984 2.150015 40 H 2.155607 3.873857 8.682763 1.082987 3.416141 41 H 3.845790 2.168249 8.977908 3.405257 1.083817 42 H 3.743605 4.831211 7.126464 4.436116 5.401259 43 H 7.620538 8.392069 2.219116 8.960276 9.642027 44 H 5.858908 4.972195 7.981657 6.443621 5.626586 45 H 9.291607 9.603525 2.749707 10.661821 10.944237 46 H 7.388306 6.671835 2.678978 8.652655 8.037125 47 H 11.293568 11.236299 4.664378 12.664414 12.616307 48 H 9.807842 8.878721 4.639598 11.046363 10.213933 21 22 23 24 25 21 C 0.000000 22 C 6.937167 0.000000 23 C 5.124449 8.895831 0.000000 24 C 7.823497 2.545196 9.849464 0.000000 25 C 2.097994 7.725865 5.710424 7.944567 0.000000 26 C 8.875939 3.036609 11.154564 1.406973 9.068737 27 C 7.964693 3.786658 9.810863 1.406464 7.727157 28 C 9.900744 4.422827 12.261275 2.431890 9.876867 29 C 9.089824 4.971101 11.047626 2.432116 8.656096 30 C 10.004664 5.234982 12.220592 2.813104 9.695134 31 C 11.223655 6.643166 13.493548 4.244979 10.761123 32 H 4.988759 4.228144 4.855460 5.705233 6.083746 33 H 3.207799 3.877205 6.151043 4.659181 3.883485 34 H 2.656257 4.664661 5.118691 6.069853 4.152248 35 H 6.450333 4.888053 5.757585 4.935858 6.578028 36 H 6.207125 5.794872 4.349117 6.428274 6.649664 37 H 7.053425 4.630457 5.961327 5.385210 7.645657 38 H 3.705613 5.723551 5.158625 5.645203 3.174786 39 H 4.725278 7.342171 3.377251 7.482246 4.343364 40 H 5.098475 8.544141 2.165047 10.014388 6.399773 41 H 5.823984 9.489338 2.146608 9.898510 5.621762 42 H 1.080756 7.005842 5.207019 8.215621 3.156844 43 H 7.684405 1.079839 9.868442 2.952489 8.541119 44 H 3.142668 8.543822 6.312704 8.506349 1.081126 45 H 9.044509 2.739170 11.398104 2.167361 9.464801 46 H 7.355833 4.052176 8.908161 2.149809 7.011952 47 H 10.756837 5.081670 13.250633 3.414228 10.792936 48 H 9.401330 5.912172 11.199379 3.414594 8.738036 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387636 2.794150 0.000000 29 C 2.793992 1.388688 2.430779 0.000000 30 C 2.418820 2.418804 1.406470 1.405233 0.000000 31 C 3.727655 3.728800 2.459484 2.459921 1.431876 32 H 6.831298 6.158584 8.101228 7.540699 8.419296 33 H 5.748516 4.954994 6.845172 6.191541 7.043426 34 H 7.105793 6.517296 8.320328 7.822337 8.644699 35 H 6.274502 4.732329 7.219787 5.922378 7.075728 36 H 7.724087 6.403948 8.788607 7.649022 8.763135 37 H 6.545819 5.588533 7.650689 6.846004 7.788869 38 H 6.976218 5.284871 7.825320 6.356758 7.562078 39 H 8.873777 7.083549 9.761694 8.160680 9.451003 40 H 11.185454 10.275705 12.424305 11.608908 12.626331 41 H 11.282037 9.554934 12.219791 10.638447 11.933702 42 H 9.200156 8.519002 10.306001 9.700938 10.541343 43 H 2.926830 4.330348 4.266013 5.333064 5.313733 44 H 9.627688 8.138415 10.322397 8.943278 10.013863 45 H 1.084515 3.408542 2.132302 3.878406 3.394375 46 H 3.397467 1.083224 3.877323 2.148381 3.403238 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878523 2.149934 3.413373 1.084536 2.160182 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360231 3.261288 0.000000 34 H 10.004848 2.627892 1.778623 0.000000 35 H 8.321067 3.063828 4.280475 4.770095 0.000000 36 H 10.046853 2.501898 4.734407 4.553632 1.775594 37 H 9.103463 2.479984 4.867472 4.902670 1.773903 38 H 8.727058 4.050847 2.614621 3.474773 3.505338 39 H 10.601275 4.328445 4.554870 4.594173 3.571131 40 H 13.986247 4.506062 6.160590 4.657541 6.465947 41 H 13.081722 5.815112 6.625922 6.127892 5.585107 42 H 11.807036 4.952247 3.590985 2.557400 6.882578 43 H 6.651463 5.161606 4.726989 5.455466 5.940455 44 H 10.980852 7.016896 4.779593 5.204778 7.178612 45 H 4.589836 6.865251 5.949669 7.126998 6.738420 46 H 4.605448 5.591475 4.473792 6.014487 3.875196 47 H 2.681001 8.979097 7.730223 9.157842 8.238931 48 H 2.681835 8.067400 6.681130 8.342811 6.136923 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837635 0.000000 39 H 3.188713 4.731879 2.441006 0.000000 40 H 4.965878 6.162578 6.086778 4.956883 0.000000 41 H 4.546178 6.312417 4.801836 2.500774 4.303885 42 H 6.468533 7.228916 4.533689 5.383241 4.731127 43 H 6.825907 5.584485 6.724309 8.405205 9.385454 44 H 7.340230 8.396047 3.701842 4.740044 7.225435 45 H 8.033154 6.757017 7.503363 9.377406 11.222600 46 H 5.574989 4.976005 4.378392 6.068866 9.523818 47 H 9.773738 8.564582 8.853835 10.817865 13.325072 48 H 7.894807 7.258501 6.438845 8.133583 11.950415 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535917 7.681641 0.000000 44 H 5.907864 4.172553 9.360544 0.000000 45 H 11.718155 9.246318 2.263648 10.106040 0.000000 46 H 8.539450 7.974097 4.802549 7.399564 4.301879 47 H 13.269398 11.114797 4.714020 11.244683 2.454479 48 H 10.582753 10.102184 6.354462 8.905749 4.962914 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.480098 4.309132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691961 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2288863496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-106795.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3102 360. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 1 cycles NFock= 1 Conv=0.51D-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 0.13162224D+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= 4.7113, EpsInf= 2.0906) 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= 4.7113, EpsInf= 2.0906) 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 1.10D+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= 8.99D+01 2.03D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.06D+00 1.80D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.84D-03 7.04D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.25D-05 2.72D-04. 125 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.66D-08 1.30D-05. 39 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.50D-11 2.87D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.33D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 887 with 147 vectors. Isotropic polarizability for W= 0.000000 351.79 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 -- -88.92609 -24.72779 -24.71695 -19.15223 -14.43847 Alpha occ. eigenvalues -- -14.37690 -14.34562 -14.34110 -14.33882 -10.29159 Alpha occ. eigenvalues -- -10.28804 -10.27803 -10.26709 -10.26618 -10.24913 Alpha occ. eigenvalues -- -10.24800 -10.24069 -10.23800 -10.23707 -10.23102 Alpha occ. eigenvalues -- -10.22426 -10.22107 -10.21716 -10.21588 -10.21377 Alpha occ. eigenvalues -- -10.21049 -10.21026 -10.21013 -10.20508 -10.20459 Alpha occ. eigenvalues -- -10.18243 -7.98733 -5.95110 -5.94753 -5.94474 Alpha occ. eigenvalues -- -1.23564 -1.22873 -1.09351 -1.03577 -0.97684 Alpha occ. eigenvalues -- -0.91723 -0.91218 -0.88028 -0.87833 -0.85715 Alpha occ. eigenvalues -- -0.82628 -0.81000 -0.79970 -0.77392 -0.76726 Alpha occ. 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3.02742 3.03940 Alpha virt. eigenvalues -- 3.05032 3.05395 3.07228 3.08979 3.11479 Alpha virt. eigenvalues -- 3.12372 3.17015 3.17637 3.18689 3.18871 Alpha virt. eigenvalues -- 3.22698 3.24743 3.25475 3.29686 3.30873 Alpha virt. eigenvalues -- 3.34322 3.35334 3.37965 3.39342 3.44423 Alpha virt. eigenvalues -- 3.45588 3.46376 3.46771 3.48525 3.50871 Alpha virt. eigenvalues -- 3.53044 3.54600 3.55600 3.76643 3.77436 Alpha virt. eigenvalues -- 3.82285 3.94559 4.00710 4.04216 4.04720 Alpha virt. eigenvalues -- 4.06867 4.08488 4.12129 4.12967 4.14050 Alpha virt. eigenvalues -- 4.14655 4.17376 4.20230 4.26496 4.29907 Alpha virt. eigenvalues -- 4.33323 4.35627 4.39349 4.41247 4.41432 Alpha virt. eigenvalues -- 4.42427 4.46252 4.50721 4.56518 4.62167 Alpha virt. eigenvalues -- 4.62484 4.73439 4.83795 4.89266 5.26879 Alpha virt. eigenvalues -- 5.63246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.402298 -0.000074 -0.000000 -0.000017 0.000016 -0.083527 2 F -0.000074 9.104089 -0.000001 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0.006114 -0.000006 20 C 0.000001 -0.000058 -0.033224 0.005904 0.366851 0.000002 21 C 0.000000 0.001276 0.000000 0.000001 -0.000000 0.388851 22 C -0.000070 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003421 -0.031559 -0.036457 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000694 0.000010 -0.000000 0.000000 0.005333 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 -0.004374 -0.000199 -0.000024 0.000003 0.000000 -0.000003 33 H -0.000001 0.000550 -0.000022 -0.000000 -0.000000 -0.000049 34 H -0.000006 0.000081 -0.000043 -0.000000 0.000000 0.002031 35 H -0.029004 -0.000167 0.000040 0.000000 -0.000000 -0.000000 36 H -0.028995 -0.000048 0.000027 -0.000001 -0.000003 -0.000000 37 H 0.594583 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364318 -0.000080 -0.000000 0.000001 -0.000021 39 H 0.000007 -0.000080 0.573119 0.000010 -0.005284 -0.000000 40 H -0.000000 -0.000000 0.000010 0.563944 -0.000124 0.000002 41 H 0.000000 0.000001 -0.005284 -0.000124 0.577346 -0.000000 42 H 0.000000 -0.000021 -0.000000 0.000002 -0.000000 0.512791 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 -0.000134 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 -0.031280 0.000000 -0.000026 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 0.000271 -0.000000 -0.000000 5 N 0.000000 0.005230 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004534 -0.000000 -0.000011 0.018622 0.000001 -0.000002 7 N 0.000000 -0.048900 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041654 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000571 0.000550 10 C 0.000000 0.000003 0.000000 0.000004 -0.000000 -0.000000 11 C -0.000034 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 0.000002 -0.000000 -0.000000 15 C 0.002196 -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 -0.004373 0.000000 -0.012624 -0.012503 -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 0.005884 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.356321 -0.000000 0.005185 0.000666 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007335 0.000000 -0.034937 -0.041426 0.003026 0.003252 25 C 0.000000 0.399188 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002769 -0.000000 0.365885 0.005204 -0.031107 0.000565 27 C -0.000242 0.000000 0.005398 0.369804 0.000614 -0.031190 28 C 0.000103 0.000000 -0.036433 0.000486 0.373124 0.004501 29 C 0.000003 -0.000000 0.000543 -0.038127 0.004435 0.374064 30 C -0.000000 -0.000000 0.003780 0.003950 -0.041325 -0.042423 31 C 0.000000 0.000000 -0.000226 -0.000203 -0.006529 -0.006723 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000020 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 0.000164 -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 -0.000134 -0.000000 -0.000000 0.000000 0.000000 43 H 0.514371 -0.000000 0.002221 -0.000011 -0.000001 0.000000 44 H -0.000000 0.541197 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002221 -0.000000 0.593803 -0.000147 -0.005245 0.000016 46 H -0.000011 -0.000000 -0.000147 0.570703 0.000015 -0.005135 47 H -0.000001 0.000000 -0.005245 0.000015 0.574773 -0.000149 48 H 0.000000 0.000000 0.000016 -0.005135 -0.000149 0.574963 Mulliken charges: 1 1 S 0.253006 2 F -0.303238 3 F -0.297822 4 O -0.583438 5 N -0.259340 6 N -0.461277 7 N -0.322024 8 N -0.489376 9 N -0.522022 10 C 0.247449 11 C -0.098571 12 C -0.071219 13 C 0.030759 14 C -0.312247 15 C 0.064560 16 C 0.316438 17 C -0.128186 18 C 0.257906 19 C -0.192982 20 C -0.142747 21 C 0.284209 22 C -0.340320 23 C 0.356964 24 C 0.095933 25 C 0.231635 26 C -0.133952 27 C -0.123527 28 C -0.092438 29 C -0.086510 30 C 0.094770 31 C 0.250212 32 H 0.123001 33 H 0.164463 34 H 0.149746 35 H 0.138574 36 H 0.115879 37 H 0.114455 38 H 0.334490 39 H 0.122706 40 H 0.134242 41 H 0.122527 42 H 0.160491 43 H 0.160765 44 H 0.139340 45 H 0.112818 46 H 0.128038 47 H 0.127971 48 H 0.127886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.253006 2 F -0.303238 3 F -0.297822 4 O -0.248948 5 N -0.259340 6 N -0.461277 7 N -0.322024 8 N -0.489376 9 N -0.522022 10 C 0.247449 11 C 0.024430 12 C 0.242990 13 C 0.030759 14 C 0.056661 15 C 0.064560 16 C 0.316438 17 C -0.005480 18 C 0.257906 19 C -0.058739 20 C -0.020220 21 C 0.444699 22 C -0.179554 23 C 0.356964 24 C 0.095933 25 C 0.370975 26 C -0.021134 27 C 0.004511 28 C 0.035533 29 C 0.041376 30 C 0.094770 31 C 0.250212 APT charges: 1 1 S -0.227100 2 F -0.623641 3 F -0.679009 4 O -0.850873 5 N -0.330065 6 N -0.638129 7 N -0.407046 8 N -0.601080 9 N -0.582620 10 C 0.675822 11 C 0.070161 12 C 0.307659 13 C -0.248446 14 C 0.013769 15 C 0.482012 16 C 0.679834 17 C 0.043512 18 C 0.103820 19 C -0.246009 20 C -0.185738 21 C 0.394045 22 C -0.025647 23 C 0.800465 24 C 0.375506 25 C 0.317072 26 C -0.204500 27 C -0.228257 28 C 0.085983 29 C 0.119066 30 C -0.159817 31 C 0.478899 32 H -0.000792 33 H -0.023028 34 H 0.050568 35 H 0.029611 36 H -0.015241 37 H -0.021676 38 H 0.478742 39 H 0.102626 40 H 0.094698 41 H 0.062361 42 H 0.104900 43 H 0.110206 44 H 0.070901 45 H 0.048532 46 H 0.097021 47 H 0.050697 48 H 0.050227 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.227100 2 F -0.623641 3 F -0.679009 4 O -0.372131 5 N -0.330065 6 N -0.638129 7 N -0.407046 8 N -0.601080 9 N -0.582620 10 C 0.675822 11 C 0.069369 12 C 0.335199 13 C -0.248446 14 C 0.006463 15 C 0.482012 16 C 0.679834 17 C 0.146138 18 C 0.103820 19 C -0.151311 20 C -0.123377 21 C 0.498945 22 C 0.084559 23 C 0.800465 24 C 0.375506 25 C 0.387974 26 C -0.155967 27 C -0.131236 28 C 0.136680 29 C 0.169293 30 C -0.159817 31 C 0.478899 Electronic spatial extent (au): = 17563.9462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1681 Y= -3.2061 Z= 4.9147 Tot= 7.8194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.6058 YY= -190.4058 ZZ= -167.8270 XY= -5.9604 XZ= 24.8421 YZ= -5.3895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9929 YY= 12.2070 ZZ= 34.7859 XY= -5.9604 XZ= 24.8421 YZ= -5.3895 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -605.8123 YYY= 8.9369 ZZZ= -40.8878 XYY= 12.3204 XXY= -140.7260 XXZ= 216.2540 XZZ= -27.9833 YZZ= 16.1111 YYZ= -37.0213 XYZ= 24.3268 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25621.6299 YYYY= -3112.3538 ZZZZ= -1959.6884 XXXY= -785.0945 XXXZ= 1585.3027 YYYX= 345.3018 YYYZ= 48.3864 ZZZX= 15.8164 ZZZY= 160.6781 XXYY= -3926.7350 XXZZ= -3408.7147 YYZZ= -831.1457 XXYZ= 104.4391 YYXZ= 55.0395 ZZXY= -54.0814 N-N= 3.076228886350D+03 E-N=-1.035335510432D+04 KE= 1.781558223034D+03 Exact polarizability: 482.041 46.251 227.642 -35.264 -60.958 345.675 Approx polarizability: 569.798 58.489 283.296 -56.170 -91.951 493.444 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 --- -3.8597 -1.1668 -0.0017 -0.0014 -0.0011 6.3074 Low frequencies --- 10.8788 17.2918 22.3243 Diagonal vibrational polarizability: 62.1165820 185.7638518 68.2006441 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 -- 10.8644 17.2721 22.2838 Red. masses -- 8.6860 3.9358 7.6751 Frc consts -- 0.0006 0.0007 0.0022 IR Inten -- 0.5568 0.0531 0.3693 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 -0.09 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 0.15 -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 0.11 -0.01 -0.10 0.02 -0.01 -0.00 -0.03 0.02 -0.05 6 7 -0.03 -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 -0.08 8 7 0.17 0.04 -0.13 0.03 -0.00 0.02 -0.10 -0.03 0.02 9 7 -0.08 0.25 0.11 0.01 0.02 0.04 0.16 -0.12 0.17 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 -0.01 -0.04 0.02 0.04 -0.12 12 6 0.07 -0.02 -0.08 0.02 -0.01 -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 -0.05 -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 -0.00 -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 -0.06 -0.01 0.06 -0.03 0.02 0.03 -0.11 -0.04 0.09 21 6 0.14 0.05 -0.10 0.03 -0.01 0.01 -0.02 -0.01 0.01 22 6 -0.01 -0.14 -0.02 -0.02 -0.02 -0.02 -0.03 0.03 -0.05 23 6 -0.04 0.05 0.10 -0.02 0.02 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 -0.07 -0.00 -0.05 0.23 0.08 0.02 -0.08 0.02 27 6 -0.05 0.11 0.05 0.04 -0.20 -0.07 0.08 0.07 0.02 28 6 -0.03 -0.01 0.02 -0.05 0.23 0.09 0.05 -0.11 0.06 29 6 -0.06 0.17 0.08 0.05 -0.20 -0.06 0.11 0.04 0.06 30 6 -0.06 0.12 0.06 0.00 0.01 0.02 0.10 -0.05 0.09 31 6 -0.07 0.19 0.09 0.01 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 -0.03 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 -0.05 0.05 0.11 -0.13 36 1 -0.05 -0.06 -0.00 0.00 0.01 -0.06 0.05 0.09 -0.17 37 1 -0.08 -0.09 0.02 -0.01 -0.00 -0.07 0.05 0.08 -0.17 38 1 0.02 -0.10 -0.10 -0.01 -0.00 -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 -0.16 -0.05 0.10 42 1 0.15 0.09 -0.08 0.04 -0.01 0.02 0.05 -0.02 0.03 43 1 -0.01 -0.17 -0.03 -0.02 -0.05 -0.02 -0.05 0.02 -0.04 44 1 0.15 -0.05 -0.17 0.01 0.00 0.02 -0.24 -0.01 -0.03 45 1 -0.01 -0.17 -0.04 -0.09 0.42 0.15 -0.02 -0.14 -0.00 46 1 -0.06 0.15 0.07 0.08 -0.37 -0.13 0.10 0.14 0.00 47 1 -0.03 -0.05 0.01 -0.08 0.41 0.16 0.04 -0.19 0.08 48 1 -0.08 0.26 0.11 0.09 -0.37 -0.11 0.15 0.09 0.08 4 5 6 A A A Frequencies -- 36.7767 40.6994 48.0128 Red. masses -- 9.4983 7.5923 7.4351 Frc consts -- 0.0076 0.0074 0.0101 IR Inten -- 0.1509 1.5805 0.3207 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 -0.03 -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 -0.04 -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 -0.01 0.03 -0.01 -0.02 0.10 0.05 10 6 0.05 -0.05 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 0.03 -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 0.00 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 0.01 -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 -0.01 -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 0.01 -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 0.12 0.03 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 -0.33 -0.06 -0.03 -0.13 -0.06 0.09 45 1 0.05 -0.01 -0.01 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 0.05 0.00 -0.02 -0.04 -0.01 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 -- 56.0291 67.3521 71.4886 Red. masses -- 8.9606 6.2656 7.2631 Frc consts -- 0.0166 0.0167 0.0219 IR Inten -- 1.2080 0.3066 0.5833 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 0.02 0.03 -0.02 0.19 0.05 -0.17 0.01 0.03 3 9 0.02 -0.09 -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 -0.13 -0.07 -0.01 -0.03 -0.04 -0.01 0.07 -0.06 7 7 0.08 0.08 0.07 0.25 0.09 0.19 -0.00 -0.05 0.02 8 7 -0.10 -0.01 -0.11 -0.10 -0.17 -0.07 0.07 0.07 0.01 9 7 -0.01 0.37 0.19 0.02 -0.08 -0.00 0.21 -0.06 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 0.09 0.03 -0.12 -0.01 0.01 17 6 -0.01 0.05 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 -0.01 -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 -0.00 0.03 0.07 -0.10 25 6 0.02 0.04 -0.02 0.14 0.01 0.11 0.08 0.02 0.02 26 6 0.04 -0.19 -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 0.01 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 -0.08 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 0.06 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 0.04 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 0.17 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 0.03 -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 0.25 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 -0.00 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 -0.01 0.05 0.00 0.16 0.06 -0.05 10 11 12 A A A Frequencies -- 95.5589 122.7715 137.7689 Red. masses -- 5.7635 4.2262 7.9065 Frc consts -- 0.0310 0.0375 0.0884 IR Inten -- 2.8926 3.4379 6.3924 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 -0.05 0.05 2 9 -0.03 -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 0.09 0.06 4 8 -0.06 0.03 -0.04 0.02 -0.07 -0.12 0.07 0.04 0.04 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 0.04 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 -0.09 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 0.08 -0.10 -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 0.07 -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 -0.05 -0.16 29 6 0.02 -0.07 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 -0.04 -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 -0.07 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 0.21 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 -0.02 -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 -- 144.8671 162.1671 185.4368 Red. masses -- 8.0394 6.3650 7.0134 Frc consts -- 0.0994 0.0986 0.1421 IR Inten -- 6.2507 3.2009 1.6126 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 0.00 -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 0.07 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 -0.05 -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 0.07 0.36 0.10 0.11 -0.08 0.07 -0.00 36 1 0.17 -0.03 -0.06 0.28 0.11 -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 -0.05 -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 -0.02 0.06 0.06 -0.27 -0.06 -0.08 45 1 0.01 0.04 0.00 0.10 -0.03 -0.05 -0.00 -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 -0.07 -0.14 0.13 -0.02 -0.02 0.03 0.01 16 17 18 A A A Frequencies -- 199.6931 212.5833 225.2541 Red. masses -- 6.1194 4.1241 1.6440 Frc consts -- 0.1438 0.1098 0.0491 IR Inten -- 2.8436 3.9611 0.0595 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 0.07 -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 0.01 -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 -0.02 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 0.01 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 -0.00 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 0.13 0.57 0.17 -0.06 38 1 -0.02 -0.13 -0.11 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 -- 237.4071 239.5017 276.1251 Red. masses -- 2.4533 6.6773 6.4964 Frc consts -- 0.0815 0.2257 0.2918 IR Inten -- 0.4186 0.7170 0.7182 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 0.02 -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 -0.04 -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 -0.04 -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 -0.44 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 0.28 -0.05 37 1 0.43 0.19 -0.29 0.22 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 0.12 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 -0.09 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 0.00 -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 -- 282.7749 285.3638 299.1037 Red. masses -- 6.9551 4.8104 8.7417 Frc consts -- 0.3277 0.2308 0.4608 IR Inten -- 0.6224 0.3887 4.7762 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.08 -0.06 -0.12 -0.09 -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 0.00 0.01 0.06 0.11 0.05 0.05 -0.02 -0.15 6 7 0.07 0.11 -0.00 -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 0.01 -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 -0.01 -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 -0.03 -0.01 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 0.30 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 -0.21 -0.01 0.02 -0.05 -0.06 0.02 -0.01 0.02 27 6 -0.02 -0.21 -0.03 0.05 -0.05 -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 0.14 0.09 0.09 0.09 -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 -0.02 -0.06 0.07 0.03 -0.11 0.11 -0.01 35 1 -0.01 -0.14 -0.03 0.20 -0.10 0.08 -0.02 0.17 0.01 36 1 -0.08 0.08 0.01 0.29 -0.43 0.01 -0.05 0.23 -0.06 37 1 -0.18 -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 -0.02 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 0.41 0.08 -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 0.00 -0.02 -0.04 -0.00 0.00 25 26 27 A A A Frequencies -- 318.9564 339.1464 354.7263 Red. masses -- 7.8428 6.9670 4.3403 Frc consts -- 0.4701 0.4721 0.3218 IR Inten -- 2.3236 10.1881 3.7821 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 0.02 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 0.01 -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 0.12 -0.15 -0.09 -0.07 -0.04 -0.02 22 6 -0.02 0.02 0.04 -0.00 -0.01 -0.00 -0.02 0.07 0.01 23 6 0.04 0.00 -0.02 -0.07 -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 -0.07 -0.20 0.17 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 0.07 -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 0.20 0.23 0.10 0.01 -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 -0.01 0.12 -0.00 -0.08 0.05 41 1 0.07 -0.03 -0.05 -0.10 0.03 0.11 0.01 -0.27 -0.01 42 1 0.04 -0.18 -0.08 0.21 -0.29 -0.10 -0.13 -0.02 -0.04 43 1 -0.02 0.07 0.04 0.00 -0.01 -0.01 -0.05 0.14 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 -- 384.3771 397.3416 407.9982 Red. masses -- 6.2351 5.1164 2.8172 Frc consts -- 0.5428 0.4759 0.2763 IR Inten -- 0.8664 5.9316 1.4168 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 0.05 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 0.05 0.03 -0.01 -0.02 -0.04 0.09 11 6 0.07 -0.05 -0.15 0.04 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 -0.07 -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 0.01 -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 -0.01 0.01 -0.03 0.01 -0.01 22 6 0.04 -0.12 0.01 -0.06 0.07 0.05 0.01 -0.04 -0.01 23 6 -0.11 -0.01 0.09 -0.07 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 -0.00 -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 0.00 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 -0.18 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 -0.30 -0.26 -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 0.07 -0.04 -0.08 -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 -0.05 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 0.03 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 -- 409.6123 443.4044 467.7049 Red. masses -- 2.9672 6.0050 5.4349 Frc consts -- 0.2933 0.6956 0.7005 IR Inten -- 0.3364 0.4449 1.1501 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 0.01 -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 -0.03 -0.04 0.04 -0.12 -0.03 10 6 0.01 0.03 -0.04 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 -0.00 -0.02 -0.00 0.05 -0.01 0.00 -0.01 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 -0.03 -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 -0.11 0.01 -0.13 0.01 0.02 0.03 27 6 0.03 -0.17 -0.06 -0.02 0.06 -0.19 -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 0.00 -0.11 0.03 -0.20 -0.04 30 6 0.00 -0.00 0.00 -0.01 0.01 0.04 -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 0.05 -0.05 0.04 0.03 33 1 -0.09 -0.10 0.21 -0.03 -0.02 0.15 -0.01 -0.01 0.04 34 1 -0.26 -0.09 -0.11 -0.12 0.02 0.02 -0.04 -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 0.00 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 -0.03 0.03 -0.05 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 0.03 0.01 -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 0.13 -0.23 -0.05 -0.15 0.07 -0.16 -0.03 46 1 0.07 -0.35 -0.12 0.03 0.04 -0.27 0.02 -0.16 -0.00 47 1 0.06 -0.36 -0.11 -0.11 -0.13 0.03 0.10 -0.44 -0.16 48 1 -0.07 0.39 0.13 0.19 -0.03 -0.11 0.05 -0.47 -0.13 34 35 36 A A A Frequencies -- 480.9433 516.9448 526.7303 Red. masses -- 3.1681 6.4991 5.7887 Frc consts -- 0.4318 1.0233 0.9463 IR Inten -- 7.2148 4.5078 28.0935 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 0.04 -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 -0.02 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 0.02 -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 -0.13 -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 -0.14 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 0.08 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 -0.01 0.06 -0.00 -0.05 37 38 39 A A A Frequencies -- 537.1809 567.9075 568.9553 Red. masses -- 8.9457 5.7674 5.1581 Frc consts -- 1.5209 1.0959 0.9838 IR Inten -- 12.2883 5.7652 7.7892 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 -0.04 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 -0.00 0.04 -0.02 0.02 -0.04 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 -0.06 -0.12 0.07 -0.10 0.03 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 0.02 -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 0.13 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 0.03 -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 0.02 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 -0.03 -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 0.05 -0.03 -0.11 -0.10 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 -0.03 27 6 -0.17 -0.08 0.14 0.03 0.06 0.09 -0.06 0.09 -0.02 28 6 -0.25 -0.03 -0.04 -0.08 -0.01 -0.15 0.06 -0.07 0.09 29 6 -0.12 -0.07 0.14 -0.05 -0.00 -0.16 0.05 -0.08 0.11 30 6 0.08 0.03 -0.05 -0.03 -0.15 -0.16 0.08 -0.21 0.02 31 6 0.30 0.07 -0.05 0.13 0.15 0.42 -0.17 0.32 -0.19 32 1 0.02 -0.01 0.00 0.01 0.01 -0.04 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 0.02 0.02 35 1 -0.01 -0.01 -0.02 -0.00 -0.08 -0.06 -0.03 -0.13 -0.11 36 1 -0.01 0.01 0.00 -0.01 -0.03 -0.00 -0.04 -0.02 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 -0.02 -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 0.01 0.11 -0.05 -0.03 0.12 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 0.12 0.34 0.19 -0.22 0.35 0.06 46 1 -0.12 -0.05 0.08 -0.09 0.26 0.28 -0.05 0.41 -0.02 47 1 -0.36 -0.11 0.13 -0.05 0.27 -0.18 -0.05 0.15 0.28 48 1 -0.33 -0.10 0.12 -0.22 0.20 -0.10 0.09 0.19 0.20 40 41 42 A A A Frequencies -- 582.6007 587.7032 611.2217 Red. masses -- 4.9521 1.6389 5.6980 Frc consts -- 0.9903 0.3335 1.2542 IR Inten -- 8.8804 81.3702 3.1576 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 0.04 -0.12 0.02 0.01 -0.05 0.02 -0.06 -0.03 3 9 0.04 -0.01 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 0.05 -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 0.16 -0.03 0.07 12 6 -0.02 0.02 -0.02 -0.02 -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 -0.00 -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 0.02 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 -0.00 0.00 0.01 -0.00 0.08 -0.30 -0.07 24 6 -0.03 0.10 0.05 0.01 -0.01 -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 0.01 0.01 0.02 0.02 -0.03 32 1 0.07 0.08 -0.14 -0.06 -0.01 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 -0.01 -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 0.03 0.01 -0.03 -0.08 -0.04 -0.11 38 1 0.06 -0.05 -0.11 0.75 0.21 0.49 -0.19 0.02 0.04 39 1 0.16 0.01 0.14 0.11 0.00 0.09 -0.00 0.05 0.02 40 1 -0.28 0.01 -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 0.04 0.04 0.06 0.12 0.07 43 1 -0.01 0.25 -0.02 -0.00 -0.07 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 -0.00 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 -- 615.3984 623.5917 638.1645 Red. masses -- 2.2469 5.0114 3.4107 Frc consts -- 0.5013 1.1482 0.8184 IR Inten -- 51.4906 18.9760 14.8006 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 0.07 0.04 -0.01 -0.08 -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 0.01 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 -0.00 -0.09 -0.04 -0.02 0.05 -0.08 0.07 12 6 0.01 0.03 0.04 0.00 -0.01 0.01 -0.03 -0.12 -0.13 13 6 0.01 0.03 -0.04 0.11 -0.01 -0.01 0.04 0.00 0.01 14 6 0.01 -0.02 -0.01 -0.03 -0.06 -0.07 -0.01 0.02 0.02 15 6 0.05 0.09 -0.04 -0.15 0.26 0.12 0.01 0.08 0.05 16 6 0.07 -0.01 -0.01 0.10 0.13 -0.01 0.03 0.02 -0.01 17 6 -0.05 -0.00 -0.06 0.05 -0.05 0.02 0.02 0.11 0.06 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 -0.03 -0.03 0.01 0.06 0.08 0.06 -0.11 0.02 21 6 0.01 -0.01 -0.00 0.02 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 0.07 0.03 -0.02 -0.19 -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 -0.02 -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 -0.06 -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 -0.06 -0.02 -0.04 -0.05 -0.04 0.11 0.04 36 1 -0.04 0.05 0.05 -0.02 -0.05 -0.09 -0.04 0.16 0.05 37 1 -0.05 -0.04 -0.02 -0.03 -0.06 -0.07 -0.05 -0.06 -0.16 38 1 0.71 0.14 0.49 0.18 0.05 0.21 -0.38 -0.02 -0.06 39 1 -0.06 0.01 -0.07 -0.01 0.03 -0.01 0.02 0.00 0.02 40 1 0.13 -0.06 0.02 0.23 0.17 0.11 0.15 -0.31 -0.05 41 1 -0.11 -0.12 -0.03 0.01 0.35 0.12 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 0.37 0.19 -0.03 0.13 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 -0.04 -0.01 0.07 -0.17 -0.06 0.01 -0.05 -0.02 46 47 48 A A A Frequencies -- 659.4365 661.6295 685.6013 Red. masses -- 7.2038 4.1592 3.9870 Frc consts -- 1.8457 1.0727 1.1042 IR Inten -- 0.3083 11.7579 13.3186 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 0.05 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 -0.04 -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 -0.21 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 0.06 0.12 0.03 -0.03 0.04 39 1 0.01 0.00 0.01 0.01 0.03 0.02 0.06 0.01 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 -0.15 43 1 -0.06 0.03 0.11 -0.03 0.16 0.01 0.08 -0.37 -0.08 44 1 -0.01 0.00 -0.01 -0.04 0.00 -0.05 -0.27 -0.22 -0.20 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 -0.02 -0.02 -0.00 0.02 0.00 47 1 -0.26 -0.05 -0.08 0.05 -0.07 -0.01 -0.06 0.21 0.08 48 1 0.13 0.09 -0.26 -0.01 -0.08 0.02 -0.04 0.21 0.07 49 50 51 A A A Frequencies -- 691.5970 705.8303 718.2701 Red. masses -- 3.8544 5.6055 4.6349 Frc consts -- 1.0862 1.6454 1.4088 IR Inten -- 30.1071 10.7086 8.7097 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 0.02 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 -0.01 0.04 -0.02 -0.04 7 7 0.17 0.10 0.11 -0.03 -0.03 -0.01 -0.01 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 -0.12 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 -0.00 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 -0.13 -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 0.11 0.15 0.10 -0.11 0.40 0.09 41 1 -0.06 -0.01 -0.02 0.13 0.03 0.05 0.02 -0.09 -0.02 42 1 -0.16 -0.16 -0.12 -0.02 -0.02 -0.00 -0.02 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 0.03 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 -- 733.7568 749.7207 762.9235 Red. masses -- 1.8862 7.3522 5.0432 Frc consts -- 0.5983 2.4348 1.7295 IR Inten -- 26.4667 2.9315 7.7048 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 0.04 -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 0.01 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 0.03 -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 0.11 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 0.05 27 6 0.01 -0.07 -0.02 0.01 -0.00 -0.00 -0.04 0.01 -0.01 28 6 -0.01 0.07 0.02 -0.00 0.01 -0.00 0.00 -0.03 0.02 29 6 -0.01 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 0.10 -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 -0.00 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 0.10 0.01 0.07 -0.04 0.03 -0.06 39 1 0.00 0.05 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 -0.24 -0.08 0.01 -0.03 -0.02 -0.05 0.06 0.07 46 1 0.03 -0.18 -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 -- 773.0332 775.5702 778.1757 Red. masses -- 3.2059 2.1886 6.6453 Frc consts -- 1.1288 0.7756 2.3709 IR Inten -- 25.3420 28.4731 7.9561 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 -0.02 -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 0.09 -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 -0.05 -0.08 0.03 -0.03 12 6 -0.05 -0.04 -0.09 0.00 -0.04 -0.02 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 -0.04 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 -0.06 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 0.03 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 0.04 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 -0.13 0.04 -0.07 33 1 -0.02 -0.09 -0.21 0.01 -0.05 -0.06 0.04 -0.05 0.04 34 1 0.05 -0.04 -0.05 0.03 -0.05 -0.00 0.04 -0.06 0.04 35 1 -0.09 -0.36 -0.31 -0.02 -0.13 -0.10 0.03 -0.01 0.02 36 1 -0.13 0.12 0.37 -0.04 0.02 0.12 0.03 -0.10 -0.07 37 1 -0.15 0.03 0.21 -0.04 0.05 0.13 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 -0.04 -0.01 -0.02 0.07 0.02 40 1 0.04 0.07 0.04 0.02 0.02 0.01 0.01 -0.02 -0.01 41 1 0.03 -0.14 -0.03 0.01 -0.04 -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 -0.22 -0.12 -0.16 0.75 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 -0.20 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 0.02 0.01 -0.02 0.03 -0.15 58 59 60 A A A Frequencies -- 833.9965 841.8629 847.9340 Red. masses -- 1.3926 1.4171 1.3814 Frc consts -- 0.5707 0.5917 0.5852 IR Inten -- 0.5412 60.2775 12.0048 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 0.10 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 0.00 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.07 0.02 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 -0.03 -0.00 -0.00 0.00 39 1 -0.09 0.40 0.08 -0.04 0.17 0.04 -0.00 0.01 0.00 40 1 0.12 -0.56 -0.13 -0.16 0.76 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 -0.05 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 -0.01 -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 -- 859.4665 865.7663 872.5089 Red. masses -- 4.9359 1.4070 1.5856 Frc consts -- 2.1482 0.6214 0.7112 IR Inten -- 30.7551 13.6684 27.6681 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -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 0.01 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 0.01 -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 -0.02 -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 0.01 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 -0.03 -0.01 27 6 0.05 -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 0.01 -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 -0.05 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 0.07 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 -0.05 -0.03 44 1 -0.00 0.01 0.01 0.10 0.08 0.07 -0.00 0.00 0.00 45 1 0.03 0.14 -0.06 -0.00 -0.00 0.00 -0.02 0.12 0.04 46 1 0.10 -0.11 0.06 -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 0.12 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 -- 902.7622 912.7817 918.9849 Red. masses -- 1.3983 2.9578 4.6929 Frc consts -- 0.6714 1.4520 2.3351 IR Inten -- 4.7670 17.0942 6.0623 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 -0.01 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 -0.00 -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 -0.19 34 1 0.02 0.01 0.03 0.38 0.22 0.55 0.16 0.11 0.23 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 -0.01 -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 -- 965.0983 973.8840 974.6812 Red. masses -- 2.4535 1.3257 5.1977 Frc consts -- 1.3464 0.7408 2.9093 IR Inten -- 0.9743 0.0571 25.9772 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 -0.02 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 -0.05 34 1 0.04 -0.18 -0.05 -0.00 0.00 0.00 0.10 -0.15 0.04 35 1 -0.01 0.07 -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 0.53 0.11 0.00 -0.01 -0.00 -0.13 0.34 0.02 40 1 0.00 0.06 0.00 0.00 -0.00 0.00 -0.06 0.04 -0.05 41 1 0.12 -0.38 -0.08 -0.00 0.01 0.00 0.05 -0.21 -0.02 42 1 0.04 -0.00 -0.05 -0.00 0.00 0.00 -0.36 0.27 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 0.10 -0.61 -0.21 -0.00 0.01 0.00 46 1 0.00 0.00 -0.02 -0.00 0.02 0.01 -0.00 0.00 -0.00 47 1 0.03 0.01 0.01 -0.13 0.69 0.23 0.01 -0.01 -0.00 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 -- 980.3682 984.6442 998.1808 Red. masses -- 1.8074 2.4752 1.3240 Frc consts -- 1.0235 1.4139 0.7772 IR Inten -- 29.1298 41.7424 0.2721 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 0.01 -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 0.10 -0.00 -0.09 0.18 -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 0.04 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 0.06 0.00 0.02 -0.00 0.00 0.00 39 1 -0.31 0.68 0.00 -0.19 -0.46 -0.37 -0.00 0.00 0.00 40 1 -0.16 0.08 -0.17 -0.30 -0.01 -0.40 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 0.00 -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 -- 1011.8504 1029.4515 1032.5015 Red. masses -- 2.6379 2.4670 3.1903 Frc consts -- 1.5913 1.5404 2.0038 IR Inten -- 43.9685 74.5181 5.9115 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 0.01 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 0.05 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 -0.02 -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 -0.06 -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 -0.00 -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 0.05 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 -0.03 -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 -0.13 -0.02 35 1 0.12 0.04 0.12 0.11 -0.39 -0.21 -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 0.13 -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 0.30 0.08 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 -0.02 -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 -0.09 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 0.09 45 1 0.00 0.00 -0.00 0.03 -0.01 0.02 0.37 -0.01 0.19 46 1 0.01 -0.01 -0.01 0.01 0.01 -0.07 0.06 0.12 -0.41 47 1 0.02 0.00 0.01 -0.01 0.02 -0.06 0.02 0.14 -0.39 48 1 -0.00 0.01 -0.02 0.05 0.00 0.04 0.35 0.01 0.22 76 77 78 A A A Frequencies -- 1036.2244 1062.6302 1072.7432 Red. masses -- 3.0656 4.0042 2.2506 Frc consts -- 1.9394 2.6640 1.5259 IR Inten -- 28.0963 85.3058 8.6070 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 -0.04 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 -0.03 -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 0.02 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 0.06 -0.02 -0.03 0.04 -0.00 0.01 -0.01 -0.00 26 6 0.03 -0.02 0.08 -0.00 0.00 -0.01 0.02 -0.01 0.04 27 6 -0.05 0.01 -0.06 0.01 -0.00 0.01 -0.03 0.01 -0.04 28 6 -0.03 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 -0.02 0.08 0.01 -0.10 0.03 -0.43 0.02 -0.08 0.03 34 1 -0.06 0.30 0.12 0.26 -0.15 0.12 -0.04 -0.03 -0.07 35 1 -0.02 0.24 0.16 -0.08 0.05 -0.03 0.09 -0.01 0.09 36 1 0.03 0.08 -0.14 -0.06 0.24 0.24 0.05 -0.18 -0.16 37 1 0.09 -0.10 -0.26 -0.07 -0.12 -0.14 0.06 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 -0.05 0.04 0.02 43 1 0.09 0.04 -0.07 0.03 0.01 -0.02 0.47 0.21 -0.47 44 1 0.19 -0.08 -0.17 0.07 -0.03 -0.08 0.00 -0.00 0.00 45 1 0.19 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 -0.16 -0.03 -0.02 0.03 0.09 0.03 -0.04 48 1 0.16 0.01 0.07 -0.03 -0.01 0.00 0.13 0.04 -0.04 79 80 81 A A A Frequencies -- 1106.9420 1118.1976 1131.1107 Red. masses -- 2.9517 2.2391 1.7948 Frc consts -- 2.1309 1.6495 1.3530 IR Inten -- 3.8928 97.8057 21.0671 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 0.04 -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 -0.07 -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 -0.09 -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 0.02 -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 0.11 0.13 -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 0.02 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 0.20 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 -- 1144.4371 1162.0823 1169.2992 Red. masses -- 1.4174 1.8010 2.0804 Frc consts -- 1.0938 1.4330 1.6759 IR Inten -- 5.8460 56.9515 22.6690 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 0.02 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 -0.03 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.00 0.02 -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 0.01 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 -0.02 -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 -0.03 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 -0.17 -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 -0.10 0.08 0.08 0.01 0.02 42 1 -0.02 0.02 0.01 0.01 -0.03 0.02 0.15 -0.12 -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 0.11 0.12 45 1 0.35 0.07 -0.05 0.01 0.00 0.00 -0.03 -0.00 -0.01 46 1 -0.35 -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 -- 1174.1605 1196.2778 1205.5518 Red. masses -- 1.7858 2.4653 1.3624 Frc consts -- 1.4506 2.0786 1.1667 IR Inten -- 48.2701 16.6696 10.3878 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 0.00 0.00 -0.00 0.03 0.01 -0.02 -0.01 -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 0.00 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 0.02 0.00 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 -0.03 -0.01 -0.09 0.17 -0.03 0.00 -0.00 0.00 34 1 -0.07 0.15 0.00 0.09 -0.12 -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 0.02 -0.02 0.00 -0.01 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 0.40 -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 -- 1228.1659 1235.6363 1241.8605 Red. masses -- 2.5289 1.7586 1.8389 Frc consts -- 2.2474 1.5820 1.6709 IR Inten -- 31.5441 46.0179 2.7741 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 -0.03 -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 0.07 -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 0.13 0.04 -0.05 31 6 -0.03 -0.01 0.01 -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 -0.10 0.01 -0.01 0.02 34 1 0.00 -0.10 -0.05 0.03 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 -0.01 -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 0.01 -0.00 0.01 40 1 -0.03 -0.00 -0.02 0.14 0.01 0.08 -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 -0.34 0.43 0.03 0.14 -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 0.12 45 1 -0.34 -0.08 0.06 -0.20 -0.04 0.01 -0.44 -0.07 0.00 46 1 -0.32 -0.16 0.33 -0.11 -0.06 0.12 -0.18 -0.11 0.23 47 1 0.18 0.08 -0.13 0.02 0.01 -0.02 -0.04 -0.02 0.02 48 1 0.22 0.06 -0.04 -0.05 -0.01 -0.00 -0.26 -0.05 0.01 91 92 93 A A A Frequencies -- 1250.7261 1264.1176 1306.9527 Red. masses -- 2.4319 1.8275 3.9971 Frc consts -- 2.2414 1.7206 4.0227 IR Inten -- 16.6098 22.5131 74.9800 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 -0.05 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 0.01 -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 0.08 -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 0.01 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 0.00 -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 0.11 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 -0.17 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 -0.18 0.27 42 1 -0.20 0.33 -0.08 0.00 -0.01 0.01 0.02 -0.01 -0.01 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 -- 1312.2751 1318.2333 1333.8803 Red. masses -- 3.5674 2.9012 1.8842 Frc consts -- 3.6195 2.9704 1.9752 IR Inten -- 16.8558 46.2845 10.4147 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 0.01 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 -0.03 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 0.00 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 -0.22 -0.04 -0.23 0.77 0.27 33 1 0.02 -0.07 -0.02 -0.04 0.27 0.02 0.02 -0.10 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 -0.09 0.05 0.12 38 1 -0.00 0.00 0.00 -0.01 -0.00 0.03 0.10 0.01 -0.12 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 -0.03 -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 0.00 47 1 -0.01 -0.01 0.03 -0.01 -0.00 0.01 0.00 0.00 -0.01 48 1 0.34 0.08 -0.04 0.03 0.01 -0.00 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1337.7400 1346.5106 1356.5147 Red. masses -- 2.1684 3.2440 2.8247 Frc consts -- 2.2863 3.4654 3.0625 IR Inten -- 5.3554 26.8661 15.2008 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 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.08 -0.01 -0.02 0.06 0.01 -0.07 11 6 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.03 0.06 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 -0.01 -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 0.10 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 0.23 0.14 -0.06 -0.50 -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 0.12 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 -0.03 0.04 0.02 0.00 -0.11 37 1 0.00 -0.00 -0.00 -0.04 0.00 0.02 0.09 -0.01 -0.07 38 1 -0.00 -0.00 0.01 0.01 0.00 -0.03 0.01 -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 0.28 -0.07 0.03 -0.08 0.04 43 1 -0.06 -0.02 0.06 -0.00 -0.00 0.00 0.04 0.03 -0.07 44 1 -0.00 0.01 -0.00 -0.08 0.12 -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 -0.22 -0.13 0.29 0.02 0.01 -0.03 -0.06 -0.05 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 -- 1361.0020 1373.3531 1397.0885 Red. masses -- 3.1847 1.5429 2.3777 Frc consts -- 3.4756 1.7146 2.7344 IR Inten -- 1.6177 9.7614 34.0769 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 0.10 -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 0.02 -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 0.01 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 -0.11 -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 0.10 0.07 -0.15 -0.03 -0.24 -0.14 -0.29 33 1 -0.06 0.26 0.10 -0.20 0.63 0.35 -0.06 0.11 0.30 34 1 0.04 -0.14 -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 0.04 0.03 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 0.05 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 -0.03 0.02 0.01 0.06 -0.03 -0.06 -0.20 0.09 0.19 45 1 0.36 0.05 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 0.27 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 0.02 0.00 0.00 103 104 105 A A A Frequencies -- 1405.1810 1411.9081 1441.1077 Red. masses -- 1.5438 1.2279 1.3897 Frc consts -- 1.7960 1.4421 1.7005 IR Inten -- 22.8726 0.9464 167.6095 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 -0.04 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 -0.00 -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 -0.02 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 -0.12 0.52 0.22 -0.06 0.16 -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 -0.14 -0.20 0.07 0.48 0.25 0.07 0.03 0.08 36 1 0.10 -0.06 -0.09 -0.24 0.31 0.37 -0.05 0.05 0.08 37 1 -0.12 -0.10 -0.16 -0.02 0.14 0.53 0.07 0.04 0.04 38 1 -0.03 -0.01 0.05 0.06 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 -- 1450.9576 1460.6230 1488.4993 Red. masses -- 3.0932 3.8287 1.5099 Frc consts -- 3.8368 4.8125 1.9710 IR Inten -- 14.5730 26.3062 31.1722 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 0.00 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 -0.01 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 0.12 -0.09 -0.19 0.53 34 1 0.01 -0.00 0.00 0.19 -0.28 -0.04 0.69 -0.26 0.19 35 1 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.04 -0.00 0.02 36 1 -0.00 0.00 -0.00 0.03 -0.06 -0.03 -0.02 -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 -0.08 -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 -0.03 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 -0.10 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 0.04 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 -- 1495.6709 1500.0585 1507.1007 Red. masses -- 2.0196 1.0539 1.1100 Frc consts -- 2.6618 1.3973 1.4855 IR Inten -- 23.4292 6.1042 12.0710 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 0.14 -0.12 -0.05 -0.01 0.01 0.00 -0.02 0.01 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 -0.01 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 0.01 -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 0.00 -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 -0.04 0.51 -0.47 0.00 -0.03 0.04 0.01 -0.05 0.03 34 1 -0.41 -0.11 -0.18 0.04 -0.01 0.01 0.02 0.01 0.01 35 1 0.13 -0.10 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 0.13 0.04 -0.07 0.61 0.26 0.06 0.20 -0.02 -0.40 38 1 -0.12 -0.01 0.21 0.03 0.00 -0.05 0.05 0.00 -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 -0.19 0.10 0.16 0.01 -0.00 -0.01 0.02 -0.01 -0.02 45 1 0.00 0.00 -0.00 0.02 0.00 -0.00 0.03 0.01 -0.00 46 1 0.00 0.00 -0.00 0.01 0.01 -0.02 0.03 0.02 -0.04 47 1 0.00 0.00 -0.00 0.01 0.01 -0.02 0.02 0.02 -0.03 48 1 0.00 0.00 -0.00 0.02 0.00 -0.00 0.04 0.01 -0.01 112 113 114 A A A Frequencies -- 1511.7122 1532.5474 1556.1715 Red. masses -- 3.2882 3.3242 3.7772 Frc consts -- 4.4274 4.6001 5.3894 IR Inten -- 1.2552 141.5118 89.7851 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 0.01 -0.00 0.00 0.00 5 7 -0.01 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 0.02 -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 -0.16 -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 0.07 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 0.07 0.06 -0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.03 0.03 -0.06 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 0.00 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 0.21 -0.15 0.10 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.10 0.08 0.16 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.19 0.05 -0.12 -0.02 -0.01 0.00 -0.00 0.00 0.00 38 1 0.01 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 -0.01 -0.00 -0.00 46 1 -0.24 -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 -- 1562.7530 1563.5115 1605.8397 Red. masses -- 7.6631 3.4457 6.8977 Frc consts -- 11.0264 4.9628 10.4800 IR Inten -- 24.6396 46.7684 0.1415 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 -0.34 -0.11 0.17 -0.06 -0.02 0.02 -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 0.01 0.00 -0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.08 -0.02 -0.00 -0.02 -0.01 -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 0.50 0.15 -0.15 0.12 0.03 -0.03 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 0.07 0.06 -0.16 -0.14 -0.07 0.15 -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 0.01 -0.00 0.00 0.00 -0.00 22 6 -0.06 -0.05 0.14 0.04 0.04 -0.11 -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 -0.09 -0.00 -0.03 0.18 0.06 -0.10 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 0.11 0.01 0.04 -0.11 -0.01 -0.04 -0.17 0.02 -0.16 27 6 0.01 -0.01 0.05 -0.01 -0.03 0.10 -0.01 0.07 -0.23 28 6 -0.01 0.03 -0.10 -0.05 -0.05 0.12 -0.01 -0.08 0.24 29 6 -0.05 0.01 -0.05 -0.15 -0.02 -0.03 0.17 -0.01 0.14 30 6 0.04 -0.03 0.13 0.13 0.05 -0.06 -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 -0.39 0.01 -0.24 -0.08 0.00 -0.05 -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 0.01 -0.00 -0.01 0.00 -0.00 35 1 0.09 -0.03 0.06 0.03 -0.01 0.02 0.02 -0.00 0.01 36 1 -0.08 0.11 0.11 -0.02 0.03 0.03 -0.01 0.02 0.02 37 1 0.11 0.03 -0.01 0.03 0.01 -0.00 0.01 0.00 -0.00 38 1 -0.02 -0.00 0.05 -0.01 -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 0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.12 0.02 0.02 -0.21 -0.06 0.07 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 -0.31 -0.06 0.02 0.46 0.08 -0.01 0.28 0.10 -0.15 46 1 0.04 0.01 -0.00 0.24 0.13 -0.25 -0.27 -0.09 0.12 47 1 -0.15 -0.05 0.08 0.25 0.15 -0.30 0.30 0.13 -0.20 48 1 0.04 0.02 -0.05 0.43 0.08 0.01 -0.27 -0.09 0.12 118 119 120 A A A Frequencies -- 1640.5383 1659.3889 1667.8384 Red. masses -- 8.4278 5.6955 7.3678 Frc consts -- 13.3641 9.2402 12.0752 IR Inten -- 66.0728 139.2099 147.6164 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 -0.21 -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 -0.12 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 -0.10 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 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.32 -0.05 -0.12 0.00 -0.00 0.00 -0.19 0.03 -0.30 40 1 0.31 0.07 0.00 -0.00 0.00 -0.00 0.21 -0.03 0.33 41 1 -0.27 -0.03 -0.14 -0.00 -0.00 0.00 0.32 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 -0.03 -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 0.01 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 -- 2337.4876 3066.2903 3097.2576 Red. masses -- 12.6831 1.0358 1.0840 Frc consts -- 40.8297 5.7381 6.1270 IR Inten -- 187.8589 28.1750 4.7569 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 -0.59 -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 0.02 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 -- 3103.5464 3136.8420 3165.2467 Red. masses -- 1.0624 1.1029 1.1023 Frc consts -- 6.0293 6.3938 6.5069 IR Inten -- 24.1609 34.0770 14.3003 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 -0.53 -0.33 0.62 36 1 -0.00 -0.00 -0.00 0.64 0.11 0.27 -0.34 -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 -- 3177.2017 3206.1969 3213.3169 Red. masses -- 1.1042 1.0882 1.0904 Frc consts -- 6.5672 6.5906 6.6334 IR Inten -- 1.4304 8.3732 4.5473 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 -0.00 -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 0.02 -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 -0.01 -0.27 0.78 0.00 0.01 -0.04 46 1 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.27 0.01 -0.18 47 1 -0.00 -0.00 -0.00 -0.46 0.02 -0.30 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 -- 3221.7488 3223.4734 3233.8923 Red. masses -- 1.0955 1.0894 1.0937 Frc consts -- 6.6997 6.6696 6.7394 IR Inten -- 8.9300 1.4215 1.2385 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 0.52 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 0.51 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 -- 3236.2262 3240.3433 3271.7200 Red. masses -- 1.0937 1.0936 1.0963 Frc consts -- 6.7486 6.7656 6.9143 IR Inten -- 3.9325 0.5370 3.9201 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 -0.30 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 0.11 0.09 -0.24 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 -- 3278.6972 3279.2701 3579.1752 Red. masses -- 1.1005 1.0946 1.0674 Frc consts -- 6.9701 6.9355 8.0566 IR Inten -- 1.1461 3.9742 465.3814 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 0.20 -0.19 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 -- 6704.18689******************** X 0.99972 0.01800 -0.01522 Y -0.01139 0.93401 0.35706 Z 0.02064 -0.35679 0.93396 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 0.00299 0.00283 Rotational constants (GHZ): 0.26920 0.06221 0.05899 Zero-point vibrational energy 939864.6 (Joules/Mol) 224.63303 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.63 24.85 32.06 52.91 58.56 (Kelvin) 69.08 80.61 96.90 102.86 137.49 176.64 198.22 208.43 233.32 266.80 287.31 305.86 324.09 341.58 344.59 397.28 406.85 410.57 430.34 458.91 487.96 510.37 553.03 571.69 587.02 589.34 637.96 672.92 691.97 743.77 757.85 772.88 817.09 818.60 838.23 845.57 879.41 885.42 897.21 918.18 948.78 951.94 986.43 995.05 1015.53 1033.43 1055.71 1078.68 1097.68 1112.22 1115.87 1119.62 1199.93 1211.25 1219.99 1236.58 1245.64 1255.35 1298.87 1313.29 1322.21 1388.56 1401.20 1402.35 1410.53 1416.68 1436.16 1455.83 1481.15 1485.54 1490.90 1528.89 1543.44 1592.64 1608.84 1627.42 1646.59 1671.98 1682.36 1689.36 1721.18 1734.52 1767.06 1777.81 1786.76 1799.52 1818.78 1880.41 1888.07 1896.64 1919.16 1924.71 1937.33 1951.72 1958.18 1975.95 2010.10 2021.74 2031.42 2073.43 2087.60 2101.51 2141.62 2151.94 2158.25 2168.38 2175.02 2204.99 2238.98 2248.45 2249.54 2310.45 2360.37 2387.49 2399.65 3363.12 4411.71 4456.26 4465.31 4513.22 4554.08 4571.28 4613.00 4623.25 4635.38 4637.86 4652.85 4656.21 4662.13 4707.28 4717.31 4718.14 5149.63 Zero-point correction= 0.357976 (Hartree/Particle) Thermal correction to Energy= 0.384511 Thermal correction to Enthalpy= 0.385455 Thermal correction to Gibbs Free Energy= 0.297262 Sum of electronic and zero-point Energies= -1795.081701 Sum of electronic and thermal Energies= -1795.055166 Sum of electronic and thermal Enthalpies= -1795.054222 Sum of electronic and thermal Free Energies= -1795.142415 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.284 101.829 185.619 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.029 Vibrational 239.507 95.868 104.475 Vibration 1 0.593 1.987 7.846 Vibration 2 0.593 1.986 6.925 Vibration 3 0.593 1.985 6.420 Vibration 4 0.594 1.982 5.426 Vibration 5 0.594 1.981 5.225 Vibration 6 0.595 1.978 4.898 Vibration 7 0.596 1.975 4.592 Vibration 8 0.598 1.970 4.229 Vibration 9 0.598 1.968 4.112 Vibration 10 0.603 1.952 3.543 Vibration 11 0.610 1.930 3.056 Vibration 12 0.614 1.916 2.835 Vibration 13 0.616 1.908 2.739 Vibration 14 0.622 1.889 2.524 Vibration 15 0.632 1.860 2.273 Vibration 16 0.638 1.840 2.136 Vibration 17 0.644 1.822 2.021 Vibration 18 0.650 1.803 1.916 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 1.315 Vibration 26 0.719 1.597 1.216 Vibration 27 0.731 1.566 1.145 Vibration 28 0.753 1.504 1.022 Vibration 29 0.764 1.476 0.972 Vibration 30 0.773 1.453 0.934 Vibration 31 0.774 1.449 0.928 Vibration 32 0.803 1.375 0.816 Vibration 33 0.825 1.322 0.744 Vibration 34 0.837 1.292 0.708 Vibration 35 0.872 1.212 0.617 Vibration 36 0.882 1.191 0.595 Vibration 37 0.892 1.168 0.571 Vibration 38 0.924 1.101 0.508 Vibration 39 0.925 1.098 0.506 Vibration 40 0.939 1.069 0.481 Vibration 41 0.945 1.058 0.471 Vibration 42 0.970 1.008 0.431 Vibration 43 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.185918-136 -136.730679 -314.834022 Total V=0 0.844272D+28 27.926482 64.303101 Vib (Bot) 0.187451-152 -152.727112 -351.667170 Vib (Bot) 1 0.190716D+02 1.280386 2.948199 Vib (Bot) 2 0.119942D+02 1.078971 2.484422 Vib (Bot) 3 0.929488D+01 0.968244 2.229463 Vib (Bot) 4 0.562728D+01 0.750299 1.727627 Vib (Bot) 5 0.508342D+01 0.706156 1.625983 Vib (Bot) 6 0.430639D+01 0.634113 1.460099 Vib (Bot) 7 0.368728D+01 0.566706 1.304888 Vib (Bot) 8 0.306324D+01 0.486181 1.119472 Vib (Bot) 9 0.288438D+01 0.460053 1.059311 Vib (Bot) 10 0.214946D+01 0.332329 0.765216 Vib (Bot) 11 0.166345D+01 0.221011 0.508896 Vib (Bot) 12 0.147680D+01 0.169321 0.389876 Vib (Bot) 13 0.140173D+01 0.146664 0.337706 Vib (Bot) 14 0.124581D+01 0.095453 0.219788 Vib (Bot) 15 0.108106D+01 0.033850 0.077943 Vib (Bot) 16 0.998625D+00 -0.000598 -0.001376 Vib (Bot) 17 0.933325D+00 -0.029967 -0.069002 Vib (Bot) 18 0.876181D+00 -0.057406 -0.132182 Vib (Bot) 19 0.826897D+00 -0.082549 -0.190075 Vib (Bot) 20 0.818888D+00 -0.086775 -0.199808 Vib (Bot) 21 0.697700D+00 -0.156331 -0.359967 Vib (Bot) 22 0.678911D+00 -0.168187 -0.387265 Vib (Bot) 23 0.671821D+00 -0.172746 -0.397763 Vib (Bot) 24 0.636142D+00 -0.196446 -0.452334 Vib (Bot) 25 0.589734D+00 -0.229344 -0.528084 Vib (Bot) 26 0.547801D+00 -0.261377 -0.601842 Vib (Bot) 27 0.518515D+00 -0.285239 -0.656787 Vib (Bot) 28 0.468941D+00 -0.328882 -0.757279 Vib (Bot) 29 0.449443D+00 -0.347326 -0.799747 Vib (Bot) 30 0.434283D+00 -0.362228 -0.834060 Vib (Bot) 31 0.432051D+00 -0.364465 -0.839213 Vib (Bot) 32 0.388813D+00 -0.410259 -0.944656 Vib (Bot) 33 0.361338D+00 -0.442086 -1.017941 Vib (Bot) 34 0.347465D+00 -0.459089 -1.057091 Vib (Bot) 35 0.313119D+00 -0.504290 -1.161172 Vib (Bot) 36 0.304549D+00 -0.516343 -1.188923 Vib (Bot) 37 0.295723D+00 -0.529115 -1.218332 Vib (Bot) 38 0.271564D+00 -0.566128 -1.303558 Vib (Bot) 39 0.270784D+00 -0.567377 -1.306435 Vib (Bot) 40 0.260873D+00 -0.583571 -1.343722 Vib (Bot) 41 0.257281D+00 -0.589593 -1.357588 Vib (Bot) 42 0.241473D+00 -0.617131 -1.420997 Vib (Bot) 43 0.238789D+00 -0.621987 -1.432177 Vib (V=0) 0.851234D+12 11.930049 27.469953 Vib (V=0) 1 0.195781D+02 1.291771 2.974413 Vib (V=0) 2 0.125046D+02 1.097070 2.526097 Vib (V=0) 3 0.980832D+01 0.991594 2.283231 Vib (V=0) 4 0.614945D+01 0.788836 1.816363 Vib (V=0) 5 0.560795D+01 0.748804 1.724185 Vib (V=0) 6 0.483532D+01 0.684425 1.575946 Vib (V=0) 7 0.422102D+01 0.625418 1.440077 Vib (V=0) 8 0.360377D+01 0.556758 1.281982 Vib (V=0) 9 0.342740D+01 0.534965 1.231802 Vib (V=0) 10 0.270685D+01 0.432464 0.995784 Vib (V=0) 11 0.223697D+01 0.349661 0.805124 Vib (V=0) 12 0.205915D+01 0.313687 0.722291 Vib (V=0) 13 0.198823D+01 0.298468 0.687247 Vib (V=0) 14 0.184240D+01 0.265385 0.611071 Vib (V=0) 15 0.169109D+01 0.228167 0.525373 Vib (V=0) 16 0.161680D+01 0.208657 0.480451 Vib (V=0) 17 0.155882D+01 0.192795 0.443928 Vib (V=0) 18 0.150881D+01 0.178634 0.411320 Vib (V=0) 19 0.146631D+01 0.166226 0.382750 Vib (V=0) 20 0.145947D+01 0.164194 0.378072 Vib (V=0) 21 0.135836D+01 0.133015 0.306279 Vib (V=0) 22 0.134316D+01 0.128128 0.295026 Vib (V=0) 23 0.133746D+01 0.126282 0.290774 Vib (V=0) 24 0.130912D+01 0.116980 0.269356 Vib (V=0) 25 0.127317D+01 0.104885 0.241507 Vib (V=0) 26 0.124168D+01 0.094009 0.216464 Vib (V=0) 27 0.122032D+01 0.086473 0.199111 Vib (V=0) 28 0.118550D+01 0.073900 0.170162 Vib (V=0) 29 0.117231D+01 0.069042 0.158975 Vib (V=0) 30 0.116227D+01 0.065307 0.150375 Vib (V=0) 31 0.116081D+01 0.064761 0.149117 Vib (V=0) 32 0.113338D+01 0.054377 0.125208 Vib (V=0) 33 0.111690D+01 0.048014 0.110557 Vib (V=0) 34 0.110888D+01 0.044884 0.103348 Vib (V=0) 35 0.108995D+01 0.037407 0.086134 Vib (V=0) 36 0.108545D+01 0.035609 0.081993 Vib (V=0) 37 0.108091D+01 0.033788 0.077800 Vib (V=0) 38 0.106899D+01 0.028973 0.066712 Vib (V=0) 39 0.106862D+01 0.028822 0.066364 Vib (V=0) 40 0.106396D+01 0.026927 0.062001 Vib (V=0) 41 0.106231D+01 0.026252 0.060446 Vib (V=0) 42 0.105526D+01 0.023358 0.053783 Vib (V=0) 43 0.105409D+01 0.022879 0.052681 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.276115D+08 7.441090 17.133742 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000646 -0.000002173 -0.000001746 2 9 0.000000306 -0.000002007 -0.000000569 3 9 -0.000000220 0.000000365 -0.000000122 4 8 -0.000000223 0.000001126 0.000000473 5 7 -0.000000142 -0.000000759 0.000002020 6 7 0.000000135 0.000000004 -0.000001168 7 7 -0.000000552 -0.000000090 0.000003183 8 7 -0.000000610 -0.000000820 0.000003962 9 7 -0.000000469 0.000002476 0.000000018 10 6 -0.000000191 -0.000000068 0.000000088 11 6 0.000000190 -0.000000320 -0.000001239 12 6 -0.000000067 -0.000000911 0.000001000 13 6 -0.000000219 -0.000000023 -0.000000024 14 6 0.000000163 0.000000725 -0.000002098 15 6 0.000000027 -0.000000833 -0.000001093 16 6 0.000000390 -0.000000822 -0.000000482 17 6 0.000000052 0.000001127 0.000000615 18 6 0.000000421 -0.000000686 -0.000000847 19 6 0.000000268 -0.000000851 -0.000000126 20 6 -0.000000106 0.000001335 0.000000119 21 6 0.000000165 -0.000002004 0.000002827 22 6 0.000000401 -0.000001843 -0.000001463 23 6 -0.000000039 0.000000270 0.000000021 24 6 0.000000059 0.000000038 -0.000001003 25 6 -0.000000342 -0.000000041 0.000003625 26 6 0.000000100 -0.000000552 -0.000001011 27 6 -0.000000091 0.000001200 -0.000000463 28 6 0.000000129 0.000000040 -0.000000572 29 6 -0.000000520 0.000001853 -0.000000430 30 6 -0.000000304 0.000001281 -0.000000438 31 6 0.000000381 0.000002190 -0.000000496 32 1 0.000000409 -0.000001101 -0.000001575 33 1 -0.000000043 -0.000001114 0.000001048 34 1 0.000000218 -0.000001945 0.000000636 35 1 0.000000049 0.000001499 -0.000001837 36 1 0.000000192 0.000000999 -0.000002131 37 1 0.000000352 0.000000474 -0.000003027 38 1 -0.000000281 0.000001017 0.000001264 39 1 -0.000000380 0.000001907 0.000000476 40 1 0.000000247 -0.000001620 -0.000000503 41 1 -0.000000380 0.000002148 0.000000374 42 1 -0.000000057 -0.000002473 0.000002639 43 1 0.000000507 -0.000002496 -0.000001643 44 1 -0.000000727 0.000000748 0.000004469 45 1 0.000000400 -0.000001431 -0.000001385 46 1 -0.000000148 0.000001642 -0.000000386 47 1 0.000000243 -0.000000289 -0.000000973 48 1 -0.000000339 0.000002807 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004469 RMS 0.000001243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000545 RMS 0.000000075 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 --- 0.00085 0.00225 0.00248 0.00332 0.00462 Eigenvalues --- 0.00575 0.00898 0.01085 0.01440 0.01505 Eigenvalues --- 0.01578 0.01648 0.01736 0.01749 0.01759 Eigenvalues --- 0.01866 0.01932 0.02211 0.02241 0.02316 Eigenvalues --- 0.02345 0.02397 0.02398 0.02490 0.02494 Eigenvalues --- 0.02691 0.02721 0.02848 0.02864 0.03360 Eigenvalues --- 0.03708 0.03737 0.03787 0.04232 0.04414 Eigenvalues --- 0.04567 0.04659 0.04772 0.04899 0.05218 Eigenvalues --- 0.05404 0.05791 0.06122 0.06506 0.07257 Eigenvalues --- 0.07612 0.07923 0.08238 0.08260 0.09629 Eigenvalues --- 0.10027 0.10718 0.11154 0.11310 0.11715 Eigenvalues --- 0.11845 0.11978 0.12029 0.12261 0.12407 Eigenvalues --- 0.12837 0.13499 0.14171 0.14832 0.15666 Eigenvalues --- 0.16279 0.17399 0.17576 0.17686 0.17830 Eigenvalues --- 0.18274 0.18607 0.18922 0.19170 0.19433 Eigenvalues --- 0.19652 0.20172 0.20486 0.20707 0.20904 Eigenvalues --- 0.21772 0.22693 0.22990 0.23246 0.24396 Eigenvalues --- 0.25799 0.26287 0.26556 0.27042 0.28431 Eigenvalues --- 0.28537 0.29298 0.29836 0.30889 0.31455 Eigenvalues --- 0.33694 0.34097 0.34184 0.34515 0.34614 Eigenvalues --- 0.34746 0.35305 0.35486 0.35908 0.36068 Eigenvalues --- 0.36368 0.36637 0.36758 0.36807 0.36885 Eigenvalues --- 0.37343 0.37433 0.37465 0.37699 0.38103 Eigenvalues --- 0.38231 0.39116 0.40189 0.41451 0.42300 Eigenvalues --- 0.42450 0.42934 0.43869 0.44542 0.45835 Eigenvalues --- 0.46281 0.46638 0.47044 0.47155 0.48266 Eigenvalues --- 0.49119 0.49825 0.51452 0.52627 0.52960 Eigenvalues --- 0.56913 0.60343 1.23575 Angle between quadratic step and forces= 84.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34002 -0.00000 0.00000 -0.00000 -0.00000 3.34002 R2 3.25915 -0.00000 0.00000 -0.00000 -0.00000 3.25915 R3 2.57436 -0.00000 0.00000 -0.00000 -0.00000 2.57436 R4 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R5 2.67366 0.00000 0.00000 -0.00000 -0.00000 2.67366 R6 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 R7 2.57489 -0.00000 0.00000 -0.00000 -0.00000 2.57489 R8 2.75529 -0.00000 0.00000 -0.00000 -0.00000 2.75529 R9 2.54667 -0.00000 0.00000 -0.00000 -0.00000 2.54667 R10 2.45521 0.00000 0.00000 0.00000 0.00000 2.45521 R11 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R12 2.50791 -0.00000 0.00000 -0.00000 -0.00000 2.50791 R13 2.50810 0.00000 0.00000 0.00000 0.00000 2.50810 R14 2.56784 0.00000 0.00000 0.00000 0.00000 2.56784 R15 2.20013 -0.00000 0.00000 -0.00000 -0.00000 2.20013 R16 2.97139 0.00000 0.00000 0.00000 0.00000 2.97139 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 2.90990 0.00000 0.00000 -0.00000 -0.00000 2.90990 R20 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R23 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R24 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R25 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64663 R26 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R27 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.62231 -0.00000 0.00000 -0.00000 -0.00000 2.62231 R30 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R31 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R32 2.59806 -0.00000 0.00000 -0.00000 -0.00000 2.59806 R33 2.78614 0.00000 0.00000 0.00000 0.00000 2.78614 R34 2.62616 0.00000 0.00000 0.00000 0.00000 2.62617 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R36 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R41 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R42 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R43 2.62225 0.00000 0.00000 0.00000 0.00000 2.62225 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62424 0.00000 0.00000 -0.00000 -0.00000 2.62424 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R47 2.65784 0.00000 0.00000 0.00000 0.00000 2.65784 R48 2.04925 0.00000 0.00000 0.00000 0.00000 2.04926 R49 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R50 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R51 2.70585 0.00000 0.00000 0.00000 0.00000 2.70585 A1 1.55710 0.00000 0.00000 0.00000 0.00000 1.55710 A2 1.87702 0.00000 0.00000 0.00000 0.00000 1.87702 A3 2.10072 -0.00000 0.00000 0.00000 0.00000 2.10072 A4 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A5 2.27600 -0.00000 0.00000 -0.00000 -0.00000 2.27600 A6 1.96348 -0.00000 0.00000 0.00000 0.00000 1.96348 A7 1.79236 0.00000 0.00000 0.00000 0.00000 1.79236 A8 1.79263 -0.00000 0.00000 -0.00000 -0.00000 1.79263 A9 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A10 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A11 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A12 1.91943 -0.00000 0.00000 0.00000 0.00000 1.91943 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94452 0.00000 0.00000 0.00000 0.00000 1.94452 A16 1.97877 0.00000 0.00000 0.00000 0.00000 1.97877 A17 1.85209 -0.00000 0.00000 0.00000 0.00000 1.85209 A18 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A19 1.89665 0.00000 0.00000 -0.00000 -0.00000 1.89665 A20 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A21 1.95469 -0.00000 0.00000 0.00000 0.00000 1.95469 A22 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A23 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A24 1.89568 -0.00000 0.00000 -0.00000 -0.00000 1.89568 A25 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A26 1.90720 -0.00000 0.00000 -0.00000 -0.00000 1.90720 A27 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A28 2.10926 0.00000 0.00000 0.00000 0.00000 2.10926 A29 2.02754 0.00000 0.00000 0.00000 0.00000 2.02754 A30 1.92672 0.00000 0.00000 0.00000 0.00000 1.92673 A31 1.93237 -0.00000 0.00000 -0.00000 -0.00000 1.93237 A32 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89607 -0.00000 0.00000 -0.00000 -0.00000 1.89607 A35 1.88996 -0.00000 0.00000 -0.00000 -0.00000 1.88996 A36 1.97861 -0.00000 0.00000 -0.00000 -0.00000 1.97861 A37 2.10678 0.00000 0.00000 0.00000 0.00000 2.10678 A38 2.19722 0.00000 0.00000 0.00000 0.00000 2.19722 A39 2.08116 -0.00000 0.00000 -0.00000 -0.00000 2.08116 A40 2.04043 -0.00000 0.00000 -0.00000 -0.00000 2.04043 A41 2.16160 0.00000 0.00000 0.00000 0.00000 2.16160 A42 2.13325 0.00000 0.00000 0.00000 0.00000 2.13325 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A45 1.99831 -0.00000 0.00000 -0.00000 -0.00000 1.99830 A46 2.07621 -0.00000 0.00000 -0.00000 -0.00000 2.07621 A47 2.20866 0.00000 0.00000 0.00000 0.00000 2.20867 A48 2.04661 -0.00000 0.00000 -0.00000 -0.00000 2.04661 A49 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A52 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A53 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A55 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A56 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 A57 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A58 2.10459 0.00000 0.00000 -0.00000 -0.00000 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3.13274 D84 -0.00770 -0.00000 0.00000 -0.00000 -0.00000 -0.00770 D85 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D86 -3.13793 -0.00000 0.00000 -0.00000 -0.00000 -3.13793 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D89 -3.07022 -0.00000 0.00000 -0.00003 -0.00003 -3.07025 D90 0.07210 -0.00000 0.00000 -0.00003 -0.00003 0.07207 D91 0.07448 -0.00000 0.00000 -0.00004 -0.00004 0.07444 D92 -3.06639 -0.00000 0.00000 -0.00004 -0.00004 -3.06642 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D95 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D97 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D98 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D99 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D100 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D101 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D102 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D103 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D104 -3.13313 -0.00000 0.00000 -0.00000 -0.00000 -3.13313 D105 3.13849 0.00000 0.00000 0.00000 0.00000 3.13850 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D108 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14115 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D111 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D113 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D114 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D120 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D121 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.363281D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7675 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7247 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3623 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3484 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4148 -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) 1.458 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3476 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2992 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3848 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3271 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3272 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3588 -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) 1.0933 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0919 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0892 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3983 -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) 1.0808 -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) 1.4052 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4319 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2154 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5451 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3625 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2212 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.4052 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.4993 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6946 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.71 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1684 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1004 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6378 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9752 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.403 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4961 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4128 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.375 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.117 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.89 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.6699 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.1186 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9956 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2738 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3416 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6143 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.269 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2746 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9777 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8519 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1697 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3932 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7165 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9144 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.835 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6368 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2868 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3659 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7098 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.8913 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2414 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9079 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8506 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.226 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9215 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8511 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.4944 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9581 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5472 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2619 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0029 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7353 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4796 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5304 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.99 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5678 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.827 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6041 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4234 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5843 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.992 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5403 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4481 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0115 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7785 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6396 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5818 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8047 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.641 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5538 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.964 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3436 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6916 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9437 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8481 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.208 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9209 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2392 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8398 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9331 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2521 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8148 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6563 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1109 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2329 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9631 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9773 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3704 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.4018 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2047 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6219 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.0403 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.0042 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.7567 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.8255 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0865 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.782 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.9484 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.1928 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.8688 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.4007 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.542 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1887 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8348 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.9558 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.3981 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4268 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3376 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.269 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5741 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3388 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9223 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3674 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.997 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4493 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8174 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.6484 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.9353 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.7627 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1188 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.5351 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.7669 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.3466 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.0697 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.7677 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.9731 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.5577 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.8813 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.7531 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.7161 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.6076 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.8736 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.4044 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.272 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.5304 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.7824 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.6253 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.0618 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.5943 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.7185 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6109 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9757 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5673 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9072 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.5062 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.9146 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8216 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5918 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9998 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.5412 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.6896 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0552 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.714 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.1743 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.5948 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0239 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9749 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6769 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2742 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9539 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3944 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2464 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3132 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8451 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1648 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.107 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8831 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0587 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9926 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4925 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4413 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0176 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.7903 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8467 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0388 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.9126 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.1291 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.2651 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.6932 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9906 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.1016 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0005 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9084 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9686 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1244 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0965 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8105 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7834 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.5259 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1754 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5154 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8226 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0659 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1371 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9744 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.097 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9471 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5987 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2514 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0211 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.923 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9081 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0361 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0224 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9756 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8283 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1249 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.06 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9869 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9956 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0424 -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 0.307640D+01 0.781943D+01 0.260828D+02 x -0.203331D+01 -0.516815D+01 -0.172391D+02 y -0.126138D+01 -0.320612D+01 -0.106945D+02 z 0.193360D+01 0.491473D+01 0.163938D+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 0.351786D+03 0.521293D+02 0.580016D+02 aniso 0.264423D+03 0.391834D+02 0.435974D+02 xx 0.482041D+03 0.714312D+02 0.794779D+02 yx 0.462508D+02 0.685366D+01 0.762573D+01 yy 0.227642D+03 0.337330D+02 0.375330D+02 zx -0.352645D+02 -0.522566D+01 -0.581433D+01 zy -0.609581D+02 -0.903306D+01 -0.100506D+02 zz 0.345675D+03 0.512237D+02 0.569940D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.82644118 -1.27598232 3.49402056 9 -2.40386699 0.58698437 7.41173857 9 -11.15467179 -0.77404033 8.00932197 8 -2.91150754 -0.27696475 -0.63189072 7 -2.69186990 4.70511331 1.87217965 7 2.76861708 -2.03543376 -0.85074742 7 -3.87192812 4.92680533 -0.40561776 7 -5.05337687 8.10840664 2.19599902 7 9.59152785 -2.27341003 -13.56174733 6 -2.29158676 0.00070894 1.95404094 6 -0.41817000 -2.19882073 2.64796609 6 -0.98022020 2.60064111 2.35496853 6 -4.68107232 -0.20352076 3.61106161 6 -1.49543776 -4.79214419 1.88528796 6 2.18999612 -1.86216198 1.52900751 6 -4.64060827 0.09429279 6.23634235 6 -7.04163224 -0.71933179 2.53108987 6 5.32710771 -1.69988351 -1.28626412 6 -6.76781505 -0.08316320 7.75950758 6 -9.23610261 -0.91741255 3.97769362 6 -3.42810308 6.61509846 3.38724858 6 6.73619014 -1.26651571 0.85303517 6 -9.05611951 -0.59160823 6.57549413 6 6.27796364 -1.82477430 -3.90215315 6 -5.26729135 6.98889606 -0.10502746 6 8.87272821 -1.65987119 -4.45820315 6 4.56282803 -2.11471493 -5.91170987 6 9.73197288 -1.77270534 -6.93311109 6 5.40169733 -2.23135974 -8.39552235 6 7.99785790 -2.05972278 -8.92674978 6 8.87612638 -2.17804221 -11.48336556 1 -0.20958901 -2.14767837 4.70275481 1 0.60855211 2.74564359 1.04654375 1 -0.29179866 2.79997769 4.28436299 1 -1.68862819 -4.91536511 -0.16284725 1 -3.34602765 -5.09700147 2.74896484 1 -0.22807628 -6.29505014 2.52051761 1 -3.54919306 1.35187522 -1.23012609 1 -7.13115645 -0.98127492 0.50312849 1 -6.63672949 0.16669019 9.78651346 1 -11.05217877 -1.31761623 3.11950537 1 -2.73849743 6.84298598 5.29607907 1 8.74377109 -0.94368077 1.02462210 1 -6.46449906 7.70016555 -1.59994194 1 10.24368017 -1.45058388 -2.94926975 1 2.56327937 -2.24333030 -5.49282859 1 11.73711841 -1.64497661 -7.33625163 1 4.06025492 -2.45288966 -9.92908344 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.307640D+01 0.781943D+01 0.260828D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.307640D+01 0.781943D+01 0.260828D+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 0.351786D+03 0.521293D+02 0.580016D+02 aniso 0.264423D+03 0.391834D+02 0.435974D+02 xx 0.383461D+03 0.568230D+02 0.632241D+02 yx -0.603332D+01 -0.894045D+00 -0.994760D+00 yy 0.200710D+03 0.297422D+02 0.330926D+02 zx -0.607160D+02 -0.899718D+01 -0.100107D+02 zy 0.232747D+02 0.344895D+01 0.383748D+01 zz 0.471187D+03 0.698227D+02 0.776882D+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,0.759262491,-1.7886317 787,2.5733271121\F,-3.5748142022,-1.1179121388,1.7517637028\F,-7.05254 85741,-1.1228644596,-1.40540088\O,-0.8820296907,0.2620518468,-1.288569 68\N,-2.1114975125,2.0636377507,0.7020845515\N,1.5488804793,-1.0251242 634,0.2437366744\N,-1.7913080681,2.766975412,-0.4201439272\N,-3.438889 4139,3.8163585242,0.722266396\N,8.6575802409,1.0190716881,-1.649277216 3\C,-1.570865397,-0.2218441769,-0.1514157514\C,-0.894436975,-1.5811621 785,0.257379893\C,-1.4322353379,0.8094849501,1.0047021694\C,-3.0577100 237,-0.467875741,-0.480327663\C,-0.8164756123,-2.5514794566,-0.9357465 923\C,0.4772373107,-1.40828794,0.8704702027\C,-3.9864648982,-0.8997261 528,0.4716171521\C,-3.5486461631,-0.2704623386,-1.7770579733\C,2.66238 09206,-0.9966900043,1.0665268291\C,-5.3272885702,-1.127105091,0.195726 4455\C,-4.8869225784,-0.4850938794,-2.1064138509\C,-3.0946786241,2.706 1226478,1.362915569\C,2.4216332804,-1.3792865989,2.3649224541\C,-5.754 5049725,-0.909984623,-1.10873864\C,3.9564929585,-0.5721108419,0.501942 0252\C,-2.6183514053,3.8031925341,-0.3607812606\C,5.1412234948,-0.6016 988468,1.2603036195\C,4.0207197641,-0.122651079,-0.8292240085\C,6.3494 906713,-0.1939201475,0.713184165\C,5.2245469265,0.2870455373,-1.387258 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